NAME	MZ	RT	Adduct	InChIKey	Formula	SMILES	Ontology	CCS
ATP|C00002	505.9884456	-1	[M-H]-	ZKHQWZAMYRWXGA-KQYNXXCUSA-N	C10H16N5O13P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	190.1842167
ATP|C00002	527.9704456	-1	[M+Na-2H]-	ZKHQWZAMYRWXGA-KQYNXXCUSA-N	C10H16N5O13P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	190.4220601
ATP|C00002	551.9939456	-1	[M+HCOO]-	ZKHQWZAMYRWXGA-KQYNXXCUSA-N	C10H16N5O13P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	190.8253209
NAD+|C00003	663.1096471	-1	[M-H]-	BAWFJGJZGIEFAR-NNYOXOHSSA-O	C21H28N7O14P2	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	(5'->5')-dinucleotides	218.4006448
NAD+|C00003	685.0916471	-1	[M+Na-2H]-	BAWFJGJZGIEFAR-NNYOXOHSSA-O	C21H28N7O14P2	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	(5'->5')-dinucleotides	219.7847949
NAD+|C00003	709.1151471	-1	[M+HCOO]-	BAWFJGJZGIEFAR-NNYOXOHSSA-O	C21H28N7O14P2	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	(5'->5')-dinucleotides	221.4433265
NADH|C00004	664.1174721	-1	[M-H]-	BOPGDPNILDQYTO-NNYOXOHSSA-N	C21H29N7O14P2	C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O	(5'->5')-dinucleotides	223.9454395
NADH|C00004	686.0994721	-1	[M+Na-2H]-	BOPGDPNILDQYTO-NNYOXOHSSA-N	C21H29N7O14P2	C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O	(5'->5')-dinucleotides	225.756245
NADH|C00004	710.1229721	-1	[M+HCOO]-	BOPGDPNILDQYTO-NNYOXOHSSA-N	C21H29N7O14P2	C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O	(5'->5')-dinucleotides	227.8738372
NADPH|C00005	744.0838026	-1	[M-H]-	ACFIXJIJDZMPPO-NNYOXOHSSA-N	C21H30N7O17P3	C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O	(5'->5')-dinucleotides	234.1288278
NADPH|C00005	766.0658026	-1	[M+Na-2H]-	ACFIXJIJDZMPPO-NNYOXOHSSA-N	C21H30N7O17P3	C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O	(5'->5')-dinucleotides	236.5301679
NADPH|C00005	790.0893026	-1	[M+HCOO]-	ACFIXJIJDZMPPO-NNYOXOHSSA-N	C21H30N7O17P3	C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O	(5'->5')-dinucleotides	239.2784149
NADP+|C00006	743.0759776	-1	[M-H]-	XJLXINKUBYWONI-NNYOXOHSSA-O	C21H29N7O17P3	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	(5'->5')-dinucleotides	228.0072308
NADP+|C00006	765.0579776	-1	[M+Na-2H]-	XJLXINKUBYWONI-NNYOXOHSSA-O	C21H29N7O17P3	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	(5'->5')-dinucleotides	230.0280664
NADP+|C00006	789.0814776	-1	[M+HCOO]-	XJLXINKUBYWONI-NNYOXOHSSA-O	C21H29N7O17P3	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	(5'->5')-dinucleotides	232.3686484
ADP|C00008	426.0221151	-1	[M-H]-	XTWYTFMLZFPYCI-KQYNXXCUSA-N	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside diphosphates	180.3061453
ADP|C00008	448.0041151	-1	[M+Na-2H]-	XTWYTFMLZFPYCI-KQYNXXCUSA-N	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside diphosphates	180.1376043
ADP|C00008	472.0276151	-1	[M+HCOO]-	XTWYTFMLZFPYCI-KQYNXXCUSA-N	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside diphosphates	180.0896704
Orthophosphate|C00009	96.96959523	-1	[M-H]-	NBIIXXVUZAFLBC-UHFFFAOYSA-N	H3O4P	OP(=O)(O)O	Non-metal phosphates	131.7007776
Orthophosphate|C00009	118.9515952	-1	[M+Na-2H]-	NBIIXXVUZAFLBC-UHFFFAOYSA-N	H3O4P	OP(=O)(O)O	Non-metal phosphates	137.4076123
Orthophosphate|C00009	142.9750952	-1	[M+HCOO]-	NBIIXXVUZAFLBC-UHFFFAOYSA-N	H3O4P	OP(=O)(O)O	Non-metal phosphates	143.6569322
CoA|C00010	766.1079093	-1	[M-H]-	RGJOEKWQDUBAIZ-IBOSZNHHSA-N	C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Coenzyme A and derivatives	243.7045758
CoA|C00010	788.0899093	-1	[M+Na-2H]-	RGJOEKWQDUBAIZ-IBOSZNHHSA-N	C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Coenzyme A and derivatives	247.1227884
CoA|C00010	812.1134093	-1	[M+HCOO]-	RGJOEKWQDUBAIZ-IBOSZNHHSA-N	C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Coenzyme A and derivatives	250.9623497
Diphosphate|C00013	176.9359258	-1	[M-H]-	XPPKVPWEQAFLFU-UHFFFAOYSA-N	H4O7P2	OP(=O)(O)OP(=O)(O)O	Non-metal pyrophosphates	126.7219834
Diphosphate|C00013	198.9179258	-1	[M+Na-2H]-	XPPKVPWEQAFLFU-UHFFFAOYSA-N	H4O7P2	OP(=O)(O)OP(=O)(O)O	Non-metal pyrophosphates	129.5510313
Diphosphate|C00013	222.9414258	-1	[M+HCOO]-	XPPKVPWEQAFLFU-UHFFFAOYSA-N	H4O7P2	OP(=O)(O)OP(=O)(O)O	Non-metal pyrophosphates	132.6813781
UDP|C00015	402.9948973	-1	[M-H]-	XCCTYIAWTASOJW-XVFCMESISA-N	C9H14N2O12P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside diphosphates	174.4795701
UDP|C00015	424.9768973	-1	[M+Na-2H]-	XCCTYIAWTASOJW-XVFCMESISA-N	C9H14N2O12P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside diphosphates	174.4642576
UDP|C00015	449.0003973	-1	[M+HCOO]-	XCCTYIAWTASOJW-XVFCMESISA-N	C9H14N2O12P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside diphosphates	174.578133
FAD|C00016	784.1498349	-1	[M-H]-	VWWQXMAJTJZDQX-UYBVJOGSSA-N	C27H33N9O15P2	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	Flavin nucleotides	240.9170789
FAD|C00016	806.1318349	-1	[M+Na-2H]-	VWWQXMAJTJZDQX-UYBVJOGSSA-N	C27H33N9O15P2	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	Flavin nucleotides	244.1572757
FAD|C00016	830.1553349	-1	[M+HCOO]-	VWWQXMAJTJZDQX-UYBVJOGSSA-N	C27H33N9O15P2	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	Flavin nucleotides	247.7983135
Pyridoxal phosphate|C00018	246.0172738	-1	[M-H]-	NGVDGCNFYWLIFO-UHFFFAOYSA-N	C8H10NO6P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O	Pyridoxals and derivatives	147.7236448
Pyridoxal phosphate|C00018	267.9992738	-1	[M+Na-2H]-	NGVDGCNFYWLIFO-UHFFFAOYSA-N	C8H10NO6P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O	Pyridoxals and derivatives	148.1274215
Pyridoxal phosphate|C00018	292.0227738	-1	[M+HCOO]-	NGVDGCNFYWLIFO-UHFFFAOYSA-N	C8H10NO6P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O	Pyridoxals and derivatives	148.664122
S-Adenosyl-L-methionine|C00019	397.129939	-1	[M-H]-	MEFKEPWMEQBLKI-AIRLBKTGSA-N	C15H22N6O5S	C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	181.7951303
S-Adenosyl-L-methionine|C00019	419.111939	-1	[M+Na-2H]-	MEFKEPWMEQBLKI-AIRLBKTGSA-N	C15H22N6O5S	C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	181.5254633
S-Adenosyl-L-methionine|C00019	443.135439	-1	[M+HCOO]-	MEFKEPWMEQBLKI-AIRLBKTGSA-N	C15H22N6O5S	C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	181.3724126
AMP|C00020	346.0557845	-1	[M-H]-	UDMBCSSLTHHNCD-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	170.2284352
AMP|C00020	368.0377845	-1	[M+Na-2H]-	UDMBCSSLTHHNCD-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	169.8109589
AMP|C00020	392.0612845	-1	[M+HCOO]-	UDMBCSSLTHHNCD-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	169.4786493
S-Adenosyl-L-homocysteine|C00021	383.1142889	-1	[M-H]-	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	C14H20N6O5S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O	5'-deoxy-5'-thionucleosides	181.939052
S-Adenosyl-L-homocysteine|C00021	405.0962889	-1	[M+Na-2H]-	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	C14H20N6O5S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O	5'-deoxy-5'-thionucleosides	181.8801507
S-Adenosyl-L-homocysteine|C00021	429.1197889	-1	[M+HCOO]-	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	C14H20N6O5S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O	5'-deoxy-5'-thionucleosides	181.9527046
Pyruvate|C00022	87.00874402	-1	[M-H]-	LCTONWCANYUPML-UHFFFAOYSA-N	C3H4O3	CC(=O)C(=O)O	Alpha-keto acids and derivatives	122.3782152
Pyruvate|C00022	108.990744	-1	[M+Na-2H]-	LCTONWCANYUPML-UHFFFAOYSA-N	C3H4O3	CC(=O)C(=O)O	Alpha-keto acids and derivatives	126.9987166
Pyruvate|C00022	133.014244	-1	[M+HCOO]-	LCTONWCANYUPML-UHFFFAOYSA-N	C3H4O3	CC(=O)C(=O)O	Alpha-keto acids and derivatives	132.0766579
Acetyl-CoA|C00024	808.1184739	-1	[M-H]-	ZSLZBFCDCINBPY-ZSJPKINUSA-N	C23H38N7O17P3S	CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	247.7615566
Acetyl-CoA|C00024	830.1004739	-1	[M+Na-2H]-	ZSLZBFCDCINBPY-ZSJPKINUSA-N	C23H38N7O17P3S	CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	251.5364453
Acetyl-CoA|C00024	854.1239739	-1	[M+HCOO]-	ZSLZBFCDCINBPY-ZSJPKINUSA-N	C23H38N7O17P3S	CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	255.7504386
L-Glutamate|C00025	146.0458578	-1	[M-H]-	WHUUTDBJXJRKMK-VKHMYHEASA-N	C5H9NO4	C(CC(=O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	126.6424926
L-Glutamate|C00025	168.0278578	-1	[M+Na-2H]-	WHUUTDBJXJRKMK-VKHMYHEASA-N	C5H9NO4	C(CC(=O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	128.812661
L-Glutamate|C00025	192.0513578	-1	[M+HCOO]-	WHUUTDBJXJRKMK-VKHMYHEASA-N	C5H9NO4	C(CC(=O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	131.2447348
2-Oxoglutarate|C00026	145.0142233	-1	[M-H]-	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C5H6O5	C(CC(=O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	125.9706223
2-Oxoglutarate|C00026	166.9962233	-1	[M+Na-2H]-	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C5H6O5	C(CC(=O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	128.0998251
2-Oxoglutarate|C00026	191.0197233	-1	[M+HCOO]-	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C5H6O5	C(CC(=O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	130.4849231
UDP-glucose|C00029	565.0477208	-1	[M-H]-	HSCJRCZFDFQWRP-JZMIEXBBSA-N	C15H24N2O17P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Pyrimidine nucleotide sugars	207.4354114
UDP-glucose|C00029	587.0297208	-1	[M+Na-2H]-	HSCJRCZFDFQWRP-JZMIEXBBSA-N	C15H24N2O17P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Pyrimidine nucleotide sugars	208.4195663
UDP-glucose|C00029	611.0532208	-1	[M+HCOO]-	HSCJRCZFDFQWRP-JZMIEXBBSA-N	C15H24N2O17P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Pyrimidine nucleotide sugars	209.6446432
D-Glucose|C00031	179.0560882	-1	[M-H]-	WQZGKKKJIJFFOK-GASJEMHNSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O	Hexoses	131.8093195
D-Glucose|C00031	201.0380882	-1	[M+Na-2H]-	WQZGKKKJIJFFOK-GASJEMHNSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O	Hexoses	132.8141741
D-Glucose|C00031	225.0615882	-1	[M+HCOO]-	WQZGKKKJIJFFOK-GASJEMHNSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O	Hexoses	133.988356
Heme|C00032	615.1699933	-1	[M-H]-	KABFMIBPWCXCRK-UHFFFAOYSA-L	C34H32FeN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe+2]	NA	233.6917598
Heme|C00032	637.1519933	-1	[M+Na-2H]-	KABFMIBPWCXCRK-UHFFFAOYSA-L	C34H32FeN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe+2]	NA	236.1910322
Heme|C00032	661.1754933	-1	[M+HCOO]-	KABFMIBPWCXCRK-UHFFFAOYSA-L	C34H32FeN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe+2]	NA	239.0791143
Acetate|C00033	59.0138294	-1	[M-H]-	QTBSBXVTEAMEQO-UHFFFAOYSA-N	C2H4O2	CC(=O)O	Carboxylic acids	140.3921648
Acetate|C00033	80.9958294	-1	[M+Na-2H]-	QTBSBXVTEAMEQO-UHFFFAOYSA-N	C2H4O2	CC(=O)O	Carboxylic acids	147.1947981
Acetate|C00033	105.0193294	-1	[M+HCOO]-	QTBSBXVTEAMEQO-UHFFFAOYSA-N	C2H4O2	CC(=O)O	Carboxylic acids	154.6407434
GDP|C00035	442.0170297	-1	[M-H]-	QGWNDRXFNXRZMB-UUOKFMHZSA-N	C10H15N5O11P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside diphosphates	182.3622157
GDP|C00035	463.9990297	-1	[M+Na-2H]-	QGWNDRXFNXRZMB-UUOKFMHZSA-N	C10H15N5O11P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside diphosphates	182.1856014
GDP|C00035	488.0225297	-1	[M+HCOO]-	QGWNDRXFNXRZMB-UUOKFMHZSA-N	C10H15N5O11P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside diphosphates	182.1308649
Oxaloacetate|C00036	130.9985733	-1	[M-H]-	KHPXUQMNIQBQEV-UHFFFAOYSA-N	C4H4O5	C(C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	121.6398816
Oxaloacetate|C00036	152.9805733	-1	[M+Na-2H]-	KHPXUQMNIQBQEV-UHFFFAOYSA-N	C4H4O5	C(C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	124.223667
Oxaloacetate|C00036	177.0040733	-1	[M+HCOO]-	KHPXUQMNIQBQEV-UHFFFAOYSA-N	C4H4O5	C(C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	127.0954455
Glycine|C00037	74.02472844	-1	[M-H]-	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C2H5NO2	C(C(=O)O)N	Alpha amino acids	126.8243892
Glycine|C00037	96.00672844	-1	[M+Na-2H]-	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C2H5NO2	C(C(=O)O)N	Alpha amino acids	132.4224429
Glycine|C00037	120.0302284	-1	[M+HCOO]-	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C2H5NO2	C(C(=O)O)N	Alpha amino acids	138.5609723
Zinc cation|C00038	62.9218422	-1	[M-H]-	PTFCDOFLOPIGGS-UHFFFAOYSA-N	Zn	[Zn+2]	NA	332.8491134
Zinc cation|C00038	84.9038422	-1	[M+Na-2H]-	PTFCDOFLOPIGGS-UHFFFAOYSA-N	Zn	[Zn+2]	NA	345.0482491
Zinc cation|C00038	108.9273422	-1	[M+HCOO]-	PTFCDOFLOPIGGS-UHFFFAOYSA-N	Zn	[Zn+2]	NA	358.3248848
L-Alanine|C00041	88.04037852	-1	[M-H]-	QNAYBMKLOCPYGJ-REOHCLBHSA-N	C3H7NO2	C[C@@H](C(=O)O)N	Alanine and derivatives	123.3560953
L-Alanine|C00041	110.0223785	-1	[M+Na-2H]-	QNAYBMKLOCPYGJ-REOHCLBHSA-N	C3H7NO2	C[C@@H](C(=O)O)N	Alanine and derivatives	128.0259308
L-Alanine|C00041	134.0458785	-1	[M+HCOO]-	QNAYBMKLOCPYGJ-REOHCLBHSA-N	C3H7NO2	C[C@@H](C(=O)O)N	Alanine and derivatives	133.1600518
Succinate|C00042	117.0193087	-1	[M-H]-	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C4H6O4	C(CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	123.254263
Succinate|C00042	139.0013087	-1	[M+Na-2H]-	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C4H6O4	C(CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	126.4260955
Succinate|C00042	163.0248087	-1	[M+HCOO]-	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C4H6O4	C(CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	129.937374
UDP-N-acetyl-alpha-D-glucosamine|C00043	606.0742699	-1	[M-H]-	LFTYTUAZOPRMMI-CFRASDGPSA-N	C17H27N3O17P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	Pyrimidine nucleotide sugars	217.3981422
UDP-N-acetyl-alpha-D-glucosamine|C00043	628.0562699	-1	[M+Na-2H]-	LFTYTUAZOPRMMI-CFRASDGPSA-N	C17H27N3O17P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	Pyrimidine nucleotide sugars	218.8432628
UDP-N-acetyl-alpha-D-glucosamine|C00043	652.0797699	-1	[M+HCOO]-	LFTYTUAZOPRMMI-CFRASDGPSA-N	C17H27N3O17P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	Pyrimidine nucleotide sugars	220.5692369
GTP|C00044	521.9833602	-1	[M-H]-	XKMLYUALXHKNFT-UUOKFMHZSA-N	C10H16N5O14P3	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside triphosphates	192.2247032
GTP|C00044	543.9653602	-1	[M+Na-2H]-	XKMLYUALXHKNFT-UUOKFMHZSA-N	C10H16N5O14P3	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside triphosphates	192.4758847
GTP|C00044	567.9888602	-1	[M+HCOO]-	XKMLYUALXHKNFT-UUOKFMHZSA-N	C10H16N5O14P3	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside triphosphates	192.894935
L-Lysine|C00047	145.0982278	-1	[M-H]-	KDXKERNSBIXSRK-YFKPBYRVSA-N	C6H14N2O2	C(CCN)C[C@@H](C(=O)O)N	D-alpha-amino acids	128.9714549
L-Lysine|C00047	167.0802278	-1	[M+Na-2H]-	KDXKERNSBIXSRK-YFKPBYRVSA-N	C6H14N2O2	C(CCN)C[C@@H](C(=O)O)N	D-alpha-amino acids	131.1339914
L-Lysine|C00047	191.1037278	-1	[M+HCOO]-	KDXKERNSBIXSRK-YFKPBYRVSA-N	C6H14N2O2	C(CCN)C[C@@H](C(=O)O)N	D-alpha-amino acids	133.5654997
Glyoxylate|C00048	72.99309394	-1	[M-H]-	HHLFWLYXYJOTON-UHFFFAOYSA-N	C2H2O3	C(=O)C(=O)O	Carboxylic acids	126.9090416
Glyoxylate|C00048	94.97509394	-1	[M+Na-2H]-	HHLFWLYXYJOTON-UHFFFAOYSA-N	C2H2O3	C(=O)C(=O)O	Carboxylic acids	132.4625326
Glyoxylate|C00048	118.9985939	-1	[M+HCOO]-	HHLFWLYXYJOTON-UHFFFAOYSA-N	C2H2O3	C(=O)C(=O)O	Carboxylic acids	138.5499852
L-Aspartate|C00049	132.0302078	-1	[M-H]-	CKLJMWTZIZZHCS-REOHCLBHSA-N	C4H7NO4	C([C@@H](C(=O)O)N)C(=O)O	Aspartic acid and derivatives	122.7851273
L-Aspartate|C00049	154.0122078	-1	[M+Na-2H]-	CKLJMWTZIZZHCS-REOHCLBHSA-N	C4H7NO4	C([C@@H](C(=O)O)N)C(=O)O	Aspartic acid and derivatives	125.4248561
L-Aspartate|C00049	178.0357078	-1	[M+HCOO]-	CKLJMWTZIZZHCS-REOHCLBHSA-N	C4H7NO4	C([C@@H](C(=O)O)N)C(=O)O	Aspartic acid and derivatives	128.3600231
Glutathione|C00051	306.0765064	-1	[M-H]-	RWSXRVCMGQZWBV-WDSKDSINSA-N	C10H17N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Peptides	165.7213611
Glutathione|C00051	328.0585064	-1	[M+Na-2H]-	RWSXRVCMGQZWBV-WDSKDSINSA-N	C10H17N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Peptides	166.128902
Glutathione|C00051	352.0820064	-1	[M+HCOO]-	RWSXRVCMGQZWBV-WDSKDSINSA-N	C10H17N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Peptides	166.6892974
3'-Phosphoadenylyl sulfate|C00053	505.9789299	-1	[M-H]-	GACDQMDRPRGCTN-KQYNXXCUSA-N	C10H15N5O13P2S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O	Purine ribonucleoside 3',5'-bisphosphates	188.8973961
3'-Phosphoadenylyl sulfate|C00053	527.9609299	-1	[M+Na-2H]-	GACDQMDRPRGCTN-KQYNXXCUSA-N	C10H15N5O13P2S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O	Purine ribonucleoside 3',5'-bisphosphates	189.0470888
3'-Phosphoadenylyl sulfate|C00053	551.9844299	-1	[M+HCOO]-	GACDQMDRPRGCTN-KQYNXXCUSA-N	C10H15N5O13P2S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O	Purine ribonucleoside 3',5'-bisphosphates	189.3526592
Adenosine 3',5'-bisphosphate|C00054	426.0221151	-1	[M-H]-	WHTCPDAXWFLDIH-KQYNXXCUSA-N	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O	Purine ribonucleoside 3',5'-bisphosphates	179.2696173
Adenosine 3',5'-bisphosphate|C00054	448.0041151	-1	[M+Na-2H]-	WHTCPDAXWFLDIH-KQYNXXCUSA-N	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O	Purine ribonucleoside 3',5'-bisphosphates	179.0806687
Adenosine 3',5'-bisphosphate|C00054	472.0276151	-1	[M+HCOO]-	WHTCPDAXWFLDIH-KQYNXXCUSA-N	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O	Purine ribonucleoside 3',5'-bisphosphates	179.008772
CMP|C00055	322.0445512	-1	[M-H]-	IERHLVCPSMICTF-XVFCMESISA-N	C9H14N3O8P	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pyrimidine ribonucleoside monophosphates	164.5825902
CMP|C00055	344.0265512	-1	[M+Na-2H]-	IERHLVCPSMICTF-XVFCMESISA-N	C9H14N3O8P	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pyrimidine ribonucleoside monophosphates	164.4465715
CMP|C00055	368.0500512	-1	[M+HCOO]-	IERHLVCPSMICTF-XVFCMESISA-N	C9H14N3O8P	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pyrimidine ribonucleoside monophosphates	164.4151482
Sulfate|C00059	96.96007956	-1	[M-H]-	QAOWNCQODCNURD-UHFFFAOYSA-N	H2O4S	OS(=O)(=O)O	Non-metal sulfates	130.7644355
Sulfate|C00059	118.9420796	-1	[M+Na-2H]-	QAOWNCQODCNURD-UHFFFAOYSA-N	H2O4S	OS(=O)(=O)O	Non-metal sulfates	136.454408
Sulfate|C00059	142.9655796	-1	[M+HCOO]-	QAOWNCQODCNURD-UHFFFAOYSA-N	H2O4S	OS(=O)(=O)O	Non-metal sulfates	142.6845233
FMN|C00061	455.0973151	-1	[M-H]-	FVTCRASFADXXNN-SCRDCRAPSA-N	C17H21N4O9P	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Flavin nucleotides	194.0855094
FMN|C00061	477.0793151	-1	[M+Na-2H]-	FVTCRASFADXXNN-SCRDCRAPSA-N	C17H21N4O9P	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Flavin nucleotides	194.4941465
FMN|C00061	501.1028151	-1	[M+HCOO]-	FVTCRASFADXXNN-SCRDCRAPSA-N	C17H21N4O9P	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Flavin nucleotides	195.0826377
L-Arginine|C00062	173.1043758	-1	[M-H]-	ODKSFYDXXFIFQN-BYPYZUCNSA-N	C6H14N4O2	C(C[C@@H](C(=O)O)N)CN=C(N)N	L-alpha-amino acids	135.8360956
L-Arginine|C00062	195.0863758	-1	[M+Na-2H]-	ODKSFYDXXFIFQN-BYPYZUCNSA-N	C6H14N4O2	C(C[C@@H](C(=O)O)N)CN=C(N)N	L-alpha-amino acids	137.3807003
L-Arginine|C00062	219.1098758	-1	[M+HCOO]-	ODKSFYDXXFIFQN-BYPYZUCNSA-N	C6H14N4O2	C(C[C@@H](C(=O)O)N)CN=C(N)N	L-alpha-amino acids	139.1444264
CTP|C00063	481.9772122	-1	[M-H]-	PCDQPRRSZKQHHS-XVFCMESISA-N	C9H16N3O14P3	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside triphosphates	185.8820477
CTP|C00063	503.9592122	-1	[M+Na-2H]-	PCDQPRRSZKQHHS-XVFCMESISA-N	C9H16N3O14P3	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside triphosphates	186.2093156
CTP|C00063	527.9827122	-1	[M+HCOO]-	PCDQPRRSZKQHHS-XVFCMESISA-N	C9H16N3O14P3	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside triphosphates	186.7068783
L-Glutamine|C00064	145.0618423	-1	[M-H]-	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C5H10N2O3	C(CC(=O)N)[C@@H](C(=O)O)N	Alpha amino acids	126.3474033
L-Glutamine|C00064	167.0438423	-1	[M+Na-2H]-	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C5H10N2O3	C(CC(=O)N)[C@@H](C(=O)O)N	Alpha amino acids	128.5189192
L-Glutamine|C00064	191.0673423	-1	[M+HCOO]-	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C5H10N2O3	C(CC(=O)N)[C@@H](C(=O)O)N	Alpha amino acids	130.9531984
L-Serine|C00065	104.0352931	-1	[M-H]-	MTCFGRXMJLQNBG-REOHCLBHSA-N	C3H7NO3	C([C@@H](C(=O)O)N)O	Serine and derivatives	120.3202565
L-Serine|C00065	126.0172931	-1	[M+Na-2H]-	MTCFGRXMJLQNBG-REOHCLBHSA-N	C3H7NO3	C([C@@H](C(=O)O)N)O	Serine and derivatives	124.1779821
L-Serine|C00065	150.0407931	-1	[M+HCOO]-	MTCFGRXMJLQNBG-REOHCLBHSA-N	C3H7NO3	C([C@@H](C(=O)O)N)O	Serine and derivatives	128.4307567
Thiamin diphosphate|C00068	424.0376684	-1	[M-H]-	AYEKOFBPNLCAJY-UHFFFAOYSA-O	C12H19N4O7P2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	184.1836104
Thiamin diphosphate|C00068	446.0196684	-1	[M+Na-2H]-	AYEKOFBPNLCAJY-UHFFFAOYSA-O	C12H19N4O7P2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	184.6541888
Thiamin diphosphate|C00068	470.0431684	-1	[M+HCOO]-	AYEKOFBPNLCAJY-UHFFFAOYSA-O	C12H19N4O7P2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	185.3052308
Copper|C00070	61.9222975	-1	[M-H]-	RYGMFSIKBFXOCR-UHFFFAOYSA-N	Cu	[Cu]	NA	145.4975063
Copper|C00070	83.9042975	-1	[M+Na-2H]-	RYGMFSIKBFXOCR-UHFFFAOYSA-N	Cu	[Cu]	NA	157.3583843
Copper|C00070	107.9277975	-1	[M+HCOO]-	RYGMFSIKBFXOCR-UHFFFAOYSA-N	Cu	[Cu]	NA	170.3026713
Ascorbate|C00072	175.024788	-1	[M-H]-	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	C6H8O6	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O	Butenolides	129.8003609
Ascorbate|C00072	197.006788	-1	[M+Na-2H]-	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	C6H8O6	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O	Butenolides	130.760248
Ascorbate|C00072	221.030288	-1	[M+HCOO]-	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	C6H8O6	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O	Butenolides	131.8823504
L-Methionine|C00073	148.0437497	-1	[M-H]-	FFEARJCKVFRZRR-BYPYZUCNSA-N	C5H11NO2S	CSCC[C@@H](C(=O)O)N	Methionine and derivatives	135.0277635
L-Methionine|C00073	170.0257497	-1	[M+Na-2H]-	FFEARJCKVFRZRR-BYPYZUCNSA-N	C5H11NO2S	CSCC[C@@H](C(=O)O)N	Methionine and derivatives	137.8019661
L-Methionine|C00073	194.0492497	-1	[M+HCOO]-	FFEARJCKVFRZRR-BYPYZUCNSA-N	C5H11NO2S	CSCC[C@@H](C(=O)O)N	Methionine and derivatives	140.8918396
Phosphoenolpyruvate|C00074	166.9750746	-1	[M-H]-	DTBNBXWJWCWCIK-UHFFFAOYSA-N	C3H5O6P	C=C(C(=O)O)OP(=O)(O)O	Phosphate esters	126.7752318
Phosphoenolpyruvate|C00074	188.9570746	-1	[M+Na-2H]-	DTBNBXWJWCWCIK-UHFFFAOYSA-N	C3H5O6P	C=C(C(=O)O)OP(=O)(O)O	Phosphate esters	129.0263083
Phosphoenolpyruvate|C00074	212.9805746	-1	[M+HCOO]-	DTBNBXWJWCWCIK-UHFFFAOYSA-N	C3H5O6P	C=C(C(=O)O)OP(=O)(O)O	Phosphate esters	131.5384166
UTP|C00075	482.9612278	-1	[M-H]-	PGAVKCOVUIYSFO-XVFCMESISA-N	C9H15N2O15P3	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside triphosphates	184.8822611
UTP|C00075	504.9432278	-1	[M+Na-2H]-	PGAVKCOVUIYSFO-XVFCMESISA-N	C9H15N2O15P3	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside triphosphates	185.1999458
UTP|C00075	528.9667278	-1	[M+HCOO]-	PGAVKCOVUIYSFO-XVFCMESISA-N	C9H15N2O15P3	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside triphosphates	185.6865306
L-Ornithine|C00077	131.0825777	-1	[M-H]-	AHLPHDHHMVZTML-BYPYZUCNSA-N	C5H12N2O2	C(C[C@@H](C(=O)O)N)CN	L-alpha-amino acids	124.9658358
L-Ornithine|C00077	153.0645777	-1	[M+Na-2H]-	AHLPHDHHMVZTML-BYPYZUCNSA-N	C5H12N2O2	C(C[C@@H](C(=O)O)N)CN	L-alpha-amino acids	127.5967877
L-Ornithine|C00077	177.0880777	-1	[M+HCOO]-	AHLPHDHHMVZTML-BYPYZUCNSA-N	C5H12N2O2	C(C[C@@H](C(=O)O)N)CN	L-alpha-amino acids	130.5301775
L-Tryptophan|C00078	203.0825777	-1	[M-H]-	QIVBCDIJIAJPQS-VIFPVBQESA-N	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N	Indolyl carboxylic acids and derivatives	146.6599072
L-Tryptophan|C00078	225.0645777	-1	[M+Na-2H]-	QIVBCDIJIAJPQS-VIFPVBQESA-N	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N	Indolyl carboxylic acids and derivatives	146.8186767
L-Tryptophan|C00078	249.0880777	-1	[M+HCOO]-	QIVBCDIJIAJPQS-VIFPVBQESA-N	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N	Indolyl carboxylic acids and derivatives	147.0894704
L-Phenylalanine|C00079	164.0716787	-1	[M-H]-	COLNVLDHVKWLRT-QMMMGPOBSA-N	C9H11NO2	C1=CC=C(C=C1)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	135.2474301
L-Phenylalanine|C00079	186.0536787	-1	[M+Na-2H]-	COLNVLDHVKWLRT-QMMMGPOBSA-N	C9H11NO2	C1=CC=C(C=C1)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	136.3278762
L-Phenylalanine|C00079	210.0771787	-1	[M+HCOO]-	COLNVLDHVKWLRT-QMMMGPOBSA-N	C9H11NO2	C1=CC=C(C=C1)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	137.588001
ITP|C00081	506.9724612	-1	[M-H]-	HAEJPQIATWHALX-KQYNXXCUSA-N	C10H15N4O14P3	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	189.126891
ITP|C00081	528.9544612	-1	[M+Na-2H]-	HAEJPQIATWHALX-KQYNXXCUSA-N	C10H15N4O14P3	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	189.2704488
ITP|C00081	552.9779612	-1	[M+HCOO]-	HAEJPQIATWHALX-KQYNXXCUSA-N	C10H15N4O14P3	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	189.5709042
L-Tyrosine|C00082	180.0665933	-1	[M-H]-	OUYCCCASQSFEME-QMMMGPOBSA-N	C9H11NO3	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O	Tyrosine and derivatives	138.7270639
L-Tyrosine|C00082	202.0485933	-1	[M+Na-2H]-	OUYCCCASQSFEME-QMMMGPOBSA-N	C9H11NO3	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O	Tyrosine and derivatives	139.5776884
L-Tyrosine|C00082	226.0720933	-1	[M+HCOO]-	OUYCCCASQSFEME-QMMMGPOBSA-N	C9H11NO3	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O	Tyrosine and derivatives	140.5920746
Malonyl-CoA|C00083	852.1083032	-1	[M-H]-	LTYOQGRJFJAKNA-DVVLENMVSA-N	C24H38N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O	Acyl CoAs	253.9079666
Malonyl-CoA|C00083	874.0903032	-1	[M+Na-2H]-	LTYOQGRJFJAKNA-DVVLENMVSA-N	C24H38N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O	Acyl CoAs	257.8684333
Malonyl-CoA|C00083	898.1138032	-1	[M+HCOO]-	LTYOQGRJFJAKNA-DVVLENMVSA-N	C24H38N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O	Acyl CoAs	262.2708821
D-Fructose 6-phosphate|C00085	259.0224187	-1	[M-H]-	BGWGXPAPYGQALX-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O	Pentose phosphates	147.2156332
D-Fructose 6-phosphate|C00085	281.0044187	-1	[M+Na-2H]-	BGWGXPAPYGQALX-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O	Pentose phosphates	147.5396193
D-Fructose 6-phosphate|C00085	305.0279187	-1	[M+HCOO]-	BGWGXPAPYGQALX-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O	Pentose phosphates	147.9911438
Urea|C00086	59.02506278	-1	[M-H]-	XSQUKJJJFZCRTK-UHFFFAOYSA-N	CH4N2O	C(=O)(N)N	Ureas	137.6941403
Urea|C00086	81.00706278	-1	[M+Na-2H]-	XSQUKJJJFZCRTK-UHFFFAOYSA-N	CH4N2O	C(=O)(N)N	Ureas	144.6115394
Urea|C00086	105.0305628	-1	[M+HCOO]-	XSQUKJJJFZCRTK-UHFFFAOYSA-N	CH4N2O	C(=O)(N)N	Ureas	152.1792674
Sucrose|C00089	341.1089117	-1	[M-H]-	CZMRCDWAGMRECN-UGDNZRGBSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O	O-glycosyl compounds	174.5740712
Sucrose|C00089	363.0909117	-1	[M+Na-2H]-	CZMRCDWAGMRECN-UGDNZRGBSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O	O-glycosyl compounds	174.1219713
Sucrose|C00089	387.1144117	-1	[M+HCOO]-	CZMRCDWAGMRECN-UGDNZRGBSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O	O-glycosyl compounds	173.7568307
Catechol|C00090	109.0294795	-1	[M-H]-	YCIMNLLNPGFGHC-UHFFFAOYSA-N	C6H6O2	C1=CC=C(C(=C1)O)O	Catechols	117.450125
Catechol|C00090	131.0114795	-1	[M+Na-2H]-	YCIMNLLNPGFGHC-UHFFFAOYSA-N	C6H6O2	C1=CC=C(C(=C1)O)O	Catechols	119.9641003
Catechol|C00090	155.0349795	-1	[M+HCOO]-	YCIMNLLNPGFGHC-UHFFFAOYSA-N	C6H6O2	C1=CC=C(C(=C1)O)O	Catechols	122.758305
Succinyl-CoA|C00091	866.1239533	-1	[M-H]-	VNOYUJKHFWYWIR-ITIYDSSPSA-N	C25H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O	Acyl CoAs	255.5887965
Succinyl-CoA|C00091	888.1059533	-1	[M+Na-2H]-	VNOYUJKHFWYWIR-ITIYDSSPSA-N	C25H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O	Acyl CoAs	259.7179461
Succinyl-CoA|C00091	912.1294533	-1	[M+HCOO]-	VNOYUJKHFWYWIR-ITIYDSSPSA-N	C25H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O	Acyl CoAs	264.2971175
D-Glucose 6-phosphate|C00092	259.0224187	-1	[M-H]-	NBSCHQHZLSJFNQ-GASJEMHNSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O	Hexose phosphates	147.1625908
D-Glucose 6-phosphate|C00092	281.0044187	-1	[M+Na-2H]-	NBSCHQHZLSJFNQ-GASJEMHNSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O	Hexose phosphates	147.4828169
D-Glucose 6-phosphate|C00092	305.0279187	-1	[M+HCOO]-	NBSCHQHZLSJFNQ-GASJEMHNSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O	Hexose phosphates	147.9302063
sn-Glycerol 3-phosphate|C00093	171.0063747	-1	[M-H]-	AWUCVROLDVIAJX-GSVOUGTGSA-N	C3H9O6P	C([C@H](COP(=O)(O)O)O)O	Glycerophosphates	130.2620348
sn-Glycerol 3-phosphate|C00093	192.9883747	-1	[M+Na-2H]-	AWUCVROLDVIAJX-GSVOUGTGSA-N	C3H9O6P	C([C@H](COP(=O)(O)O)O)O	Glycerophosphates	132.5791788
sn-Glycerol 3-phosphate|C00093	217.0118747	-1	[M+HCOO]-	AWUCVROLDVIAJX-GSVOUGTGSA-N	C3H9O6P	C([C@H](COP(=O)(O)O)O)O	Glycerophosphates	135.167914
Sulfite|C00094	80.96516494	-1	[M-H]-	LSNNMFCWUKXFEE-UHFFFAOYSA-N	H2O3S	OS(=O)O	Non-metal sulfites	144.6226371
Sulfite|C00094	102.9471649	-1	[M+Na-2H]-	LSNNMFCWUKXFEE-UHFFFAOYSA-N	H2O3S	OS(=O)O	Non-metal sulfites	151.4753448
Sulfite|C00094	126.9706649	-1	[M+HCOO]-	LSNNMFCWUKXFEE-UHFFFAOYSA-N	H2O3S	OS(=O)O	Non-metal sulfites	158.9692183
D-Fructose|C00095	179.0560882	-1	[M-H]-	RFSUNEUAIZKAJO-VRPWFDPXSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O	C-glycosyl compounds	131.7345384
D-Fructose|C00095	201.0380882	-1	[M+Na-2H]-	RFSUNEUAIZKAJO-VRPWFDPXSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O	C-glycosyl compounds	132.7431671
D-Fructose|C00095	225.0615882	-1	[M+HCOO]-	RFSUNEUAIZKAJO-VRPWFDPXSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O	C-glycosyl compounds	133.9215188
GDP-mannose|C00096	604.0698532	-1	[M-H]-	MVMSCBBUIHUTGJ-GDJBGNAASA-N	C16H25N5O16P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=NC2=O)N	Purine nucleotide sugars	213.8043166
GDP-mannose|C00096	626.0518532	-1	[M+Na-2H]-	MVMSCBBUIHUTGJ-GDJBGNAASA-N	C16H25N5O16P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=NC2=O)N	Purine nucleotide sugars	214.7556713
GDP-mannose|C00096	650.0753532	-1	[M+HCOO]-	MVMSCBBUIHUTGJ-GDJBGNAASA-N	C16H25N5O16P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=NC2=O)N	Purine nucleotide sugars	215.9471453
L-Cysteine|C00097	120.0124495	-1	[M-H]-	XUJNEKJLAYXESH-REOHCLBHSA-N	C3H7NO2S	C([C@@H](C(=O)O)N)S	Cysteine and derivatives	128.6658228
L-Cysteine|C00097	141.9944495	-1	[M+Na-2H]-	XUJNEKJLAYXESH-REOHCLBHSA-N	C3H7NO2S	C([C@@H](C(=O)O)N)S	Cysteine and derivatives	132.6024899
L-Cysteine|C00097	166.0179495	-1	[M+HCOO]-	XUJNEKJLAYXESH-REOHCLBHSA-N	C3H7NO2S	C([C@@H](C(=O)O)N)S	Cysteine and derivatives	136.9431545
beta-Alanine|C00099	88.04037852	-1	[M-H]-	UCMIRNVEIXFBKS-UHFFFAOYSA-N	C3H7NO2	C(CN)C(=O)O	Beta amino acids and derivatives	124.9485197
beta-Alanine|C00099	110.0223785	-1	[M+Na-2H]-	UCMIRNVEIXFBKS-UHFFFAOYSA-N	C3H7NO2	C(CN)C(=O)O	Beta amino acids and derivatives	129.5848788
beta-Alanine|C00099	134.0458785	-1	[M+HCOO]-	UCMIRNVEIXFBKS-UHFFFAOYSA-N	C3H7NO2	C(CN)C(=O)O	Beta amino acids and derivatives	134.6834197
Propanoyl-CoA|C00100	822.134124	-1	[M-H]-	QAQREVBBADEHPA-IEXPHMLFSA-N	C24H40N7O17P3S	CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	248.6297823
Propanoyl-CoA|C00100	844.116124	-1	[M+Na-2H]-	QAQREVBBADEHPA-IEXPHMLFSA-N	C24H40N7O17P3S	CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	252.5916639
Propanoyl-CoA|C00100	868.139624	-1	[M+HCOO]-	QAQREVBBADEHPA-IEXPHMLFSA-N	C24H40N7O17P3S	CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	257.0030021
Tetrahydrofolate|C00101	444.1636816	-1	[M-H]-	MSTNYGQPCMXVAQ-RYUDHWBXSA-N	C19H23N7O6	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	195.6115729
Tetrahydrofolate|C00101	466.1456816	-1	[M+Na-2H]-	MSTNYGQPCMXVAQ-RYUDHWBXSA-N	C19H23N7O6	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	196.2167119
Tetrahydrofolate|C00101	490.1691816	-1	[M+HCOO]-	MSTNYGQPCMXVAQ-RYUDHWBXSA-N	C19H23N7O6	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	197.0243224
2,6-Dichloroindophenol|C00102	265.9780839	-1	[M-H]-	FBWADIKARMIWNM-UHFFFAOYSA-N	C12H7Cl2NO2	C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl	Dichlorobenzenes	152.7292822
2,6-Dichloroindophenol|C00102	287.9600839	-1	[M+Na-2H]-	FBWADIKARMIWNM-UHFFFAOYSA-N	C12H7Cl2NO2	C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl	Dichlorobenzenes	152.5090625
2,6-Dichloroindophenol|C00102	311.9835839	-1	[M+HCOO]-	FBWADIKARMIWNM-UHFFFAOYSA-N	C12H7Cl2NO2	C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl	Dichlorobenzenes	152.3665573
D-Glucose 1-phosphate|C00103	259.0224187	-1	[M-H]-	HXXFSFRBOHSIMQ-VFUOTHLCSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	146.1664715
D-Glucose 1-phosphate|C00103	281.0044187	-1	[M+Na-2H]-	HXXFSFRBOHSIMQ-VFUOTHLCSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	146.4767482
D-Glucose 1-phosphate|C00103	305.0279187	-1	[M+HCOO]-	HXXFSFRBOHSIMQ-VFUOTHLCSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	146.91205
IDP|C00104	427.0061306	-1	[M-H]-	JPXZQMKKFWMMGK-KQYNXXCUSA-N	C10H14N4O11P2	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside diphosphates	179.420353
IDP|C00104	448.9881306	-1	[M+Na-2H]-	JPXZQMKKFWMMGK-KQYNXXCUSA-N	C10H14N4O11P2	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside diphosphates	179.1645882
IDP|C00104	473.0116306	-1	[M+HCOO]-	JPXZQMKKFWMMGK-KQYNXXCUSA-N	C10H14N4O11P2	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside diphosphates	179.0212423
UMP|C00105	323.0285667	-1	[M-H]-	DJJCXFVJDGTHFX-XVFCMESISA-N	C9H13N2O9P	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pyrimidine ribonucleoside monophosphates	163.7691261
UMP|C00105	345.0105667	-1	[M+Na-2H]-	DJJCXFVJDGTHFX-XVFCMESISA-N	C9H13N2O9P	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pyrimidine ribonucleoside monophosphates	163.6129526
UMP|C00105	369.0340667	-1	[M+HCOO]-	DJJCXFVJDGTHFX-XVFCMESISA-N	C9H13N2O9P	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pyrimidine ribonucleoside monophosphates	163.5589983
Uracil|C00106	111.0199774	-1	[M-H]-	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C4H4N2O2	C1=CNC(=O)NC1=O	Pyrimidones	117.4709453
Uracil|C00106	133.0019774	-1	[M+Na-2H]-	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C4H4N2O2	C1=CNC(=O)NC1=O	Pyrimidones	120.0154911
Uracil|C00106	157.0254774	-1	[M+HCOO]-	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C4H4N2O2	C1=CNC(=O)NC1=O	Pyrimidones	122.8393038
Anthranilate|C00108	136.0403785	-1	[M-H]-	RWZYAGGXGHYGMB-UHFFFAOYSA-N	C7H7NO2	C1=CC=C(C(=C1)C(=O)O)N	Aminobenzoic acids	124.4120246
Anthranilate|C00108	158.0223785	-1	[M+Na-2H]-	RWZYAGGXGHYGMB-UHFFFAOYSA-N	C7H7NO2	C1=CC=C(C(=C1)C(=O)O)N	Aminobenzoic acids	126.0678909
Anthranilate|C00108	182.0458785	-1	[M+HCOO]-	RWZYAGGXGHYGMB-UHFFFAOYSA-N	C7H7NO2	C1=CC=C(C(=C1)C(=O)O)N	Aminobenzoic acids	127.9375733
2-Oxobutanoate|C00109	101.0243941	-1	[M-H]-	TYEYBOSBBBHJIV-UHFFFAOYSA-N	C4H6O3	CCC(=O)C(=O)O	Short-chain keto acids and derivatives	123.1177901
2-Oxobutanoate|C00109	123.0063941	-1	[M+Na-2H]-	TYEYBOSBBBHJIV-UHFFFAOYSA-N	C4H6O3	CCC(=O)C(=O)O	Short-chain keto acids and derivatives	126.9449238
2-Oxobutanoate|C00109	147.0298941	-1	[M+HCOO]-	TYEYBOSBBBHJIV-UHFFFAOYSA-N	C4H6O3	CCC(=O)C(=O)O	Short-chain keto acids and derivatives	131.1664676
Glycerone phosphate|C00111	168.9907246	-1	[M-H]-	GNGACRATGGDKBX-UHFFFAOYSA-N	C3H7O6P	C(C(=O)COP(=O)(O)O)O	Monosaccharide phosphates	128.4586763
Glycerone phosphate|C00111	190.9727246	-1	[M+Na-2H]-	GNGACRATGGDKBX-UHFFFAOYSA-N	C3H7O6P	C(C(=O)COP(=O)(O)O)O	Monosaccharide phosphates	130.7072797
Glycerone phosphate|C00111	214.9962246	-1	[M+HCOO]-	GNGACRATGGDKBX-UHFFFAOYSA-N	C3H7O6P	C(C(=O)COP(=O)(O)O)O	Monosaccharide phosphates	133.2195898
CDP|C00112	402.0108817	-1	[M-H]-	ZWIADYZPOWUWEW-XVFCMESISA-N	C9H15N3O11P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside diphosphates	175.4100076
CDP|C00112	423.9928817	-1	[M+Na-2H]-	ZWIADYZPOWUWEW-XVFCMESISA-N	C9H15N3O11P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside diphosphates	175.4096998
CDP|C00112	448.0163817	-1	[M+HCOO]-	ZWIADYZPOWUWEW-XVFCMESISA-N	C9H15N3O11P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O	Pyrimidine ribonucleoside diphosphates	175.5404544
PQQ|C00113	329.0051152	-1	[M-H]-	MMXZSJMASHPLLR-UHFFFAOYSA-N	C14H6N2O8	C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O	Pyrroloquinoline quinones	169.0328878
PQQ|C00113	350.9871152	-1	[M+Na-2H]-	MMXZSJMASHPLLR-UHFFFAOYSA-N	C14H6N2O8	C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O	Pyrroloquinoline quinones	168.2592773
PQQ|C00113	375.0106152	-1	[M+HCOO]-	MMXZSJMASHPLLR-UHFFFAOYSA-N	C14H6N2O8	C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O	Pyrroloquinoline quinones	167.5449632
Choline|C00114	103.1002392	-1	[M-H]-	OEYIOHPDSNJKLS-UHFFFAOYSA-N	C5H14NO	C[N+](C)(C)CCO	Cholines	137.063746
Choline|C00114	125.0822392	-1	[M+Na-2H]-	OEYIOHPDSNJKLS-UHFFFAOYSA-N	C5H14NO	C[N+](C)(C)CCO	Cholines	140.1867346
Choline|C00114	149.1057392	-1	[M+HCOO]-	OEYIOHPDSNJKLS-UHFFFAOYSA-N	C5H14NO	C[N+](C)(C)CCO	Cholines	143.6362876
Glycerol|C00116	91.04004418	-1	[M-H]-	PEDCQBHIVMGVHV-UHFFFAOYSA-N	C3H8O3	C(C(CO)O)O	Sugar alcohols	124.4378724
Glycerol|C00116	113.0220442	-1	[M+Na-2H]-	PEDCQBHIVMGVHV-UHFFFAOYSA-N	C3H8O3	C(C(CO)O)O	Sugar alcohols	129.081007
Glycerol|C00116	137.0455442	-1	[M+HCOO]-	PEDCQBHIVMGVHV-UHFFFAOYSA-N	C3H8O3	C(C(CO)O)O	Sugar alcohols	134.1874344
D-Ribose 5-phosphate|C00117	229.011854	-1	[M-H]-	KTVPXOYAKDPRHY-SOOFDHNKSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O	Pentose phosphates	140.0709074
D-Ribose 5-phosphate|C00117	250.993854	-1	[M+Na-2H]-	KTVPXOYAKDPRHY-SOOFDHNKSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O	Pentose phosphates	140.7275542
D-Ribose 5-phosphate|C00117	275.017354	-1	[M+HCOO]-	KTVPXOYAKDPRHY-SOOFDHNKSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O	Pentose phosphates	141.5294569
D-Glyceraldehyde 3-phosphate|C00118	168.9907246	-1	[M-H]-	LXJXRIRHZLFYRP-VKHMYHEASA-N	C3H7O6P	C([C@H](C=O)O)OP(=O)(O)O	Glyceraldehyde-3-phosphates	128.9782361
D-Glyceraldehyde 3-phosphate|C00118	190.9727246	-1	[M+Na-2H]-	LXJXRIRHZLFYRP-VKHMYHEASA-N	C3H7O6P	C([C@H](C=O)O)OP(=O)(O)O	Glyceraldehyde-3-phosphates	131.2402467
D-Glyceraldehyde 3-phosphate|C00118	214.9962246	-1	[M+HCOO]-	LXJXRIRHZLFYRP-VKHMYHEASA-N	C3H7O6P	C([C@H](C=O)O)OP(=O)(O)O	Glyceraldehyde-3-phosphates	133.7671715
5-Phospho-alpha-D-ribose 1-diphosphate|C00119	388.9445151	-1	[M-H]-	PQGCEDQWHSBAJP-TXICZTDVSA-N	C5H13O14P3	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	165.1200832
5-Phospho-alpha-D-ribose 1-diphosphate|C00119	410.9265151	-1	[M+Na-2H]-	PQGCEDQWHSBAJP-TXICZTDVSA-N	C5H13O14P3	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	165.2290988
5-Phospho-alpha-D-ribose 1-diphosphate|C00119	434.9500151	-1	[M+HCOO]-	PQGCEDQWHSBAJP-TXICZTDVSA-N	C5H13O14P3	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	165.4695206
Biotin|C00120	243.0808635	-1	[M-H]-	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	C10H16N2O3S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2	Biotin and derivatives	158.6727271
Biotin|C00120	265.0628635	-1	[M+Na-2H]-	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	C10H16N2O3S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2	Biotin and derivatives	158.941198
Biotin|C00120	289.0863635	-1	[M+HCOO]-	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	C10H16N2O3S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2	Biotin and derivatives	159.3466685
D-Ribose|C00121	149.0455235	-1	[M-H]-	HMFHBZSHGGEWLO-SOOFDHNKSA-N	C5H10O5	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	124.844956
D-Ribose|C00121	171.0275235	-1	[M+Na-2H]-	HMFHBZSHGGEWLO-SOOFDHNKSA-N	C5H10O5	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	126.5120704
D-Ribose|C00121	195.0510235	-1	[M+HCOO]-	HMFHBZSHGGEWLO-SOOFDHNKSA-N	C5H10O5	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	128.3962104
Fumarate|C00122	115.0036586	-1	[M-H]-	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C4H4O4	C(=C/C(=O)O)\C(=O)O	Dicarboxylic acids and derivatives	121.1574639
Fumarate|C00122	136.9856586	-1	[M+Na-2H]-	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C4H4O4	C(=C/C(=O)O)\C(=O)O	Dicarboxylic acids and derivatives	124.2833916
Fumarate|C00122	161.0091586	-1	[M+HCOO]-	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C4H4O4	C(=C/C(=O)O)\C(=O)O	Dicarboxylic acids and derivatives	127.7427177
L-Leucine|C00123	130.0873288	-1	[M-H]-	ROHFNLRQFUQHCH-YFKPBYRVSA-N	C6H13NO2	CC(C)C[C@@H](C(=O)O)N	Leucine and derivatives	130.0300381
L-Leucine|C00123	152.0693288	-1	[M+Na-2H]-	ROHFNLRQFUQHCH-YFKPBYRVSA-N	C6H13NO2	CC(C)C[C@@H](C(=O)O)N	Leucine and derivatives	132.8629478
L-Leucine|C00123	176.0928288	-1	[M+HCOO]-	ROHFNLRQFUQHCH-YFKPBYRVSA-N	C6H13NO2	CC(C)C[C@@H](C(=O)O)N	Leucine and derivatives	136.0176367
Glutathione disulfide|C00127	611.1446627	-1	[M-H]-	YPZRWBKMTBYPTK-BJDJZHNGSA-N	C20H32N6O12S2	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Peptides	217.1958453
Glutathione disulfide|C00127	633.1266627	-1	[M+Na-2H]-	YPZRWBKMTBYPTK-BJDJZHNGSA-N	C20H32N6O12S2	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Peptides	218.7349047
Glutathione disulfide|C00127	657.1501627	-1	[M+HCOO]-	YPZRWBKMTBYPTK-BJDJZHNGSA-N	C20H32N6O12S2	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Peptides	220.5653786
CMP-N-acetylneuraminate|C00128	613.1399678	-1	[M-H]-	TXCIAUNLDRJGJZ-BILDWYJOSA-N	C20H31N4O16P	CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O	Pyrimidine nucleotide sugars	228.2782779
CMP-N-acetylneuraminate|C00128	635.1219678	-1	[M+Na-2H]-	TXCIAUNLDRJGJZ-BILDWYJOSA-N	C20H31N4O16P	CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O	Pyrimidine nucleotide sugars	229.9589607
CMP-N-acetylneuraminate|C00128	659.1454678	-1	[M+HCOO]-	TXCIAUNLDRJGJZ-BILDWYJOSA-N	C20H31N4O16P	CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O	Pyrimidine nucleotide sugars	231.9502982
Isopentenyl diphosphate|C00129	244.9985261	-1	[M-H]-	NUHSROFQTUXZQQ-UHFFFAOYSA-N	C5H12O7P2	CC(=C)CCOP(=O)(O)OP(=O)(O)O	Isoprenoid phosphates	145.3190979
Isopentenyl diphosphate|C00129	266.9805261	-1	[M+Na-2H]-	NUHSROFQTUXZQQ-UHFFFAOYSA-N	C5H12O7P2	CC(=C)CCOP(=O)(O)OP(=O)(O)O	Isoprenoid phosphates	146.5907379
Isopentenyl diphosphate|C00129	291.0040261	-1	[M+HCOO]-	NUHSROFQTUXZQQ-UHFFFAOYSA-N	C5H12O7P2	CC(=C)CCOP(=O)(O)OP(=O)(O)O	Isoprenoid phosphates	148.0639602
IMP|C00130	347.0398001	-1	[M-H]-	GRSZFWQUAKGDAV-KQYNXXCUSA-N	C10H13N4O8P	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	169.4577825
IMP|C00130	369.0218001	-1	[M+Na-2H]-	GRSZFWQUAKGDAV-KQYNXXCUSA-N	C10H13N4O8P	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	168.9617199
IMP|C00130	393.0453001	-1	[M+HCOO]-	GRSZFWQUAKGDAV-KQYNXXCUSA-N	C10H13N4O8P	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	168.5431655
dATP|C00131	489.993531	-1	[M-H]-	SUYVUBYJARFZHO-RRKCRQDMSA-N	C10H16N5O12P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	188.1286195
dATP|C00131	511.975531	-1	[M+Na-2H]-	SUYVUBYJARFZHO-RRKCRQDMSA-N	C10H16N5O12P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	188.3146345
dATP|C00131	535.999031	-1	[M+HCOO]-	SUYVUBYJARFZHO-RRKCRQDMSA-N	C10H16N5O12P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	188.6603091
Putrescine|C00134	87.09274848	-1	[M-H]-	KIDHWZJUCRJVML-UHFFFAOYSA-N	C4H12N2	C(CCN)CN	Monoalkylamines	126.0219832
Putrescine|C00134	109.0747485	-1	[M+Na-2H]-	KIDHWZJUCRJVML-UHFFFAOYSA-N	C4H12N2	C(CCN)CN	Monoalkylamines	130.6378025
Putrescine|C00134	133.0982485	-1	[M+HCOO]-	KIDHWZJUCRJVML-UHFFFAOYSA-N	C4H12N2	C(CCN)CN	Monoalkylamines	135.7217319
L-Histidine|C00135	154.0621766	-1	[M-H]-	HNDVDQJCIGZPNO-YFKPBYRVSA-N	C6H9N3O2	C1=C(NC=N1)C[C@@H](C(=O)O)N	Histidine and derivatives	129.4644498
L-Histidine|C00135	176.0441766	-1	[M+Na-2H]-	HNDVDQJCIGZPNO-YFKPBYRVSA-N	C6H9N3O2	C1=C(NC=N1)C[C@@H](C(=O)O)N	Histidine and derivatives	130.8266312
L-Histidine|C00135	200.0676766	-1	[M+HCOO]-	HNDVDQJCIGZPNO-YFKPBYRVSA-N	C6H9N3O2	C1=C(NC=N1)C[C@@H](C(=O)O)N	Histidine and derivatives	132.3825633
Butanoyl-CoA|C00136	836.1497741	-1	[M-H]-	CRFNGMNYKDXRTN-CITAKDKDSA-N	C25H42N7O17P3S	CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	250.625666
Butanoyl-CoA|C00136	858.1317741	-1	[M+Na-2H]-	CRFNGMNYKDXRTN-CITAKDKDSA-N	C25H42N7O17P3S	CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	254.7320346
Butanoyl-CoA|C00136	882.1552741	-1	[M+HCOO]-	CRFNGMNYKDXRTN-CITAKDKDSA-N	C25H42N7O17P3S	CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	259.2949664
myo-Inositol|C00137	179.0560882	-1	[M-H]-	CDAISMWEOUEBRE-UHFFFAOYSA-N	C6H12O6	C1(C(C(C(C(C1O)O)O)O)O)O	Cyclohexanols	129.5311532
myo-Inositol|C00137	201.0380882	-1	[M+Na-2H]-	CDAISMWEOUEBRE-UHFFFAOYSA-N	C6H12O6	C1(C(C(C(C(C1O)O)O)O)O)O	Cyclohexanols	130.5014495
myo-Inositol|C00137	225.0615882	-1	[M+HCOO]-	CDAISMWEOUEBRE-UHFFFAOYSA-N	C6H12O6	C1(C(C(C(C(C1O)O)O)O)O)O	Cyclohexanols	131.6312702
N-Acetyl-D-glucosamine|C00140	220.0826373	-1	[M-H]-	OVRNDRQMDRJTHS-RTRLPJTCSA-N	C8H15NO6	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O	N-acyl-alpha-hexosamines	145.9312113
N-Acetyl-D-glucosamine|C00140	242.0646373	-1	[M+Na-2H]-	OVRNDRQMDRJTHS-RTRLPJTCSA-N	C8H15NO6	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O	N-acyl-alpha-hexosamines	146.407535
N-Acetyl-D-glucosamine|C00140	266.0881373	-1	[M+HCOO]-	OVRNDRQMDRJTHS-RTRLPJTCSA-N	C8H15NO6	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O	N-acyl-alpha-hexosamines	147.0215057
3-Methyl-2-oxobutanoic acid|C00141	115.0400442	-1	[M-H]-	QHKABHOOEWYVLI-UHFFFAOYSA-N	C5H8O3	CC(C)C(=O)C(=O)O	Short-chain keto acids and derivatives	124.4203758
3-Methyl-2-oxobutanoic acid|C00141	137.0220442	-1	[M+Na-2H]-	QHKABHOOEWYVLI-UHFFFAOYSA-N	C5H8O3	CC(C)C(=O)C(=O)O	Short-chain keto acids and derivatives	127.6978643
3-Methyl-2-oxobutanoic acid|C00141	161.0455442	-1	[M+HCOO]-	QHKABHOOEWYVLI-UHFFFAOYSA-N	C5H8O3	CC(C)C(=O)C(=O)O	Short-chain keto acids and derivatives	131.3258672
5,10-Methylenetetrahydrofolate|C00143	456.1636816	-1	[M-H]-	QYNUQALWYRSVHF-PZORYLMUSA-N	C20H23N7O6	C1[C@@H]2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O	Tetrahydrofolic acids	197.1472832
5,10-Methylenetetrahydrofolate|C00143	478.1456816	-1	[M+Na-2H]-	QYNUQALWYRSVHF-PZORYLMUSA-N	C20H23N7O6	C1[C@@H]2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O	Tetrahydrofolic acids	197.6741913
5,10-Methylenetetrahydrofolate|C00143	502.1691816	-1	[M+HCOO]-	QYNUQALWYRSVHF-PZORYLMUSA-N	C20H23N7O6	C1[C@@H]2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O	Tetrahydrofolic acids	198.3971654
GMP|C00144	362.0506992	-1	[M-H]-	RQFCJASXJCIDSX-UUOKFMHZSA-N	C10H14N5O8P	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside monophosphates	172.3660334
GMP|C00144	384.0326992	-1	[M+Na-2H]-	RQFCJASXJCIDSX-UUOKFMHZSA-N	C10H14N5O8P	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside monophosphates	171.9079593
GMP|C00144	408.0561992	-1	[M+HCOO]-	RQFCJASXJCIDSX-UUOKFMHZSA-N	C10H14N5O8P	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside monophosphates	171.5340287
Phenol|C00146	93.03456486	-1	[M-H]-	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	C6H6O	C1=CC=C(C=C1)O	1-hydroxy-4-unsubstituted benzenoids	115.5321077
Phenol|C00146	115.0165649	-1	[M+Na-2H]-	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	C6H6O	C1=CC=C(C=C1)O	1-hydroxy-4-unsubstituted benzenoids	118.5700442
Phenol|C00146	139.0400649	-1	[M+HCOO]-	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	C6H6O	C1=CC=C(C=C1)O	1-hydroxy-4-unsubstituted benzenoids	121.9324692
Adenine|C00147	134.0471952	-1	[M-H]-	GFFGJBXGBJISGV-UHFFFAOYSA-N	C5H5N5	C1=NC2=C(N1)C(=NC=N2)N	6-aminopurines	122.1769505
Adenine|C00147	156.0291952	-1	[M+Na-2H]-	GFFGJBXGBJISGV-UHFFFAOYSA-N	C5H5N5	C1=NC2=C(N1)C(=NC=N2)N	6-aminopurines	123.4179977
Adenine|C00147	180.0526952	-1	[M+HCOO]-	GFFGJBXGBJISGV-UHFFFAOYSA-N	C5H5N5	C1=NC2=C(N1)C(=NC=N2)N	6-aminopurines	124.8288107
L-Proline|C00148	114.0560286	-1	[M-H]-	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C5H9NO2	C1C[C@H](NC1)C(=O)O	Proline and derivatives	120.8737189
L-Proline|C00148	136.0380286	-1	[M+Na-2H]-	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C5H9NO2	C1C[C@H](NC1)C(=O)O	Proline and derivatives	123.4043975
L-Proline|C00148	160.0615286	-1	[M+HCOO]-	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C5H9NO2	C1C[C@H](NC1)C(=O)O	Proline and derivatives	126.2218103
(S)-Malate|C00149	133.0142233	-1	[M-H]-	BJEPYKJPYRNKOW-REOHCLBHSA-N	C4H6O5	C([C@@H](C(=O)O)O)C(=O)O	Beta hydroxy acids and derivatives	122.6885198
(S)-Malate|C00149	154.9962233	-1	[M+Na-2H]-	BJEPYKJPYRNKOW-REOHCLBHSA-N	C4H6O5	C([C@@H](C(=O)O)O)C(=O)O	Beta hydroxy acids and derivatives	125.3122061
(S)-Malate|C00149	179.0197233	-1	[M+HCOO]-	BJEPYKJPYRNKOW-REOHCLBHSA-N	C4H6O5	C([C@@H](C(=O)O)O)C(=O)O	Beta hydroxy acids and derivatives	128.2290407
Molybdenum|C00150	96.8981082	-1	[M-H]-	ZOKXTWBITQBERF-UHFFFAOYSA-N	Mo	[Mo]	NA	155.3223537
Molybdenum|C00150	118.8801082	-1	[M+Na-2H]-	ZOKXTWBITQBERF-UHFFFAOYSA-N	Mo	[Mo]	NA	167.046586
Molybdenum|C00150	142.9036082	-1	[M+HCOO]-	ZOKXTWBITQBERF-UHFFFAOYSA-N	Mo	[Mo]	NA	179.8286205
L-Asparagine|C00152	131.0461922	-1	[M-H]-	DCXYFEDJOCDNAF-REOHCLBHSA-N	C4H8N2O3	C([C@@H](C(=O)O)N)C(=O)N	Asparagine and derivatives	122.4414625
L-Asparagine|C00152	153.0281922	-1	[M+Na-2H]-	DCXYFEDJOCDNAF-REOHCLBHSA-N	C4H8N2O3	C([C@@H](C(=O)O)N)C(=O)N	Asparagine and derivatives	125.0873911
L-Asparagine|C00152	177.0516922	-1	[M+HCOO]-	DCXYFEDJOCDNAF-REOHCLBHSA-N	C4H8N2O3	C([C@@H](C(=O)O)N)C(=O)N	Asparagine and derivatives	128.0301075
Nicotinamide|C00153	121.0407129	-1	[M-H]-	DFPAKSUCGFBDDF-UHFFFAOYSA-N	C6H6N2O	C1=CC(=CN=C1)C(=O)N	Nicotinamides	121.8042456
Nicotinamide|C00153	143.0227129	-1	[M+Na-2H]-	DFPAKSUCGFBDDF-UHFFFAOYSA-N	C6H6N2O	C1=CC(=CN=C1)C(=O)N	Nicotinamides	123.8388525
Nicotinamide|C00153	167.0462129	-1	[M+HCOO]-	DFPAKSUCGFBDDF-UHFFFAOYSA-N	C6H6N2O	C1=CC(=CN=C1)C(=O)N	Nicotinamides	126.1173642
Palmitoyl-CoA|C00154	1004.337575	-1	[M-H]-	MNBKLUUYKPBKDU-BBECNAHFSA-N	C37H66N7O17P3S	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	294.9250433
Palmitoyl-CoA|C00154	1026.319575	-1	[M+Na-2H]-	MNBKLUUYKPBKDU-BBECNAHFSA-N	C37H66N7O17P3S	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	300.688595
Palmitoyl-CoA|C00154	1050.343075	-1	[M+HCOO]-	MNBKLUUYKPBKDU-BBECNAHFSA-N	C37H66N7O17P3S	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	306.9792377
L-Homocysteine|C00155	134.0280996	-1	[M-H]-	FFFHZYDWPBMWHY-VKHMYHEASA-N	C4H9NO2S	C(CS)[C@@H](C(=O)O)N	Alpha amino acids	130.2012069
L-Homocysteine|C00155	156.0100996	-1	[M+Na-2H]-	FFFHZYDWPBMWHY-VKHMYHEASA-N	C4H9NO2S	C(CS)[C@@H](C(=O)O)N	Alpha amino acids	133.4964019
L-Homocysteine|C00155	180.0335996	-1	[M+HCOO]-	FFFHZYDWPBMWHY-VKHMYHEASA-N	C4H9NO2S	C(CS)[C@@H](C(=O)O)N	Alpha amino acids	137.146713
4-Hydroxybenzoate|C00156	137.0243941	-1	[M-H]-	FJKROLUGYXJWQN-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC=C1C(=O)O)O	Hydroxybenzoic acid derivatives	124.4563324
4-Hydroxybenzoate|C00156	159.0063941	-1	[M+Na-2H]-	FJKROLUGYXJWQN-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC=C1C(=O)O)O	Hydroxybenzoic acid derivatives	126.0525792
4-Hydroxybenzoate|C00156	183.0298941	-1	[M+HCOO]-	FJKROLUGYXJWQN-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC=C1C(=O)O)O	Hydroxybenzoic acid derivatives	127.8575376
Citrate|C00158	191.0197027	-1	[M-H]-	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C6H8O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	132.8436043
Citrate|C00158	213.0017027	-1	[M+Na-2H]-	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C6H8O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	133.9972808
Citrate|C00158	237.0252027	-1	[M+HCOO]-	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C6H8O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	135.3309495
Glycolate|C00160	75.00874402	-1	[M-H]-	AEMRFAOFKBGASW-UHFFFAOYSA-N	C2H4O3	C(C(=O)O)O	Alpha hydroxy acids and derivatives	127.3356193
Glycolate|C00160	96.99074402	-1	[M+Na-2H]-	AEMRFAOFKBGASW-UHFFFAOYSA-N	C2H4O3	C(C(=O)O)O	Alpha hydroxy acids and derivatives	132.9205488
Glycolate|C00160	121.014244	-1	[M+HCOO]-	AEMRFAOFKBGASW-UHFFFAOYSA-N	C2H4O3	C(C(=O)O)O	Alpha hydroxy acids and derivatives	139.0437718
Propanoate|C00163	73.02947948	-1	[M-H]-	XBDQKXXYIPTUBI-UHFFFAOYSA-N	C3H6O2	CCC(=O)O	Carboxylic acids	131.0739818
Propanoate|C00163	95.01147948	-1	[M+Na-2H]-	XBDQKXXYIPTUBI-UHFFFAOYSA-N	C3H6O2	CCC(=O)O	Carboxylic acids	136.6509717
Propanoate|C00163	119.0349795	-1	[M+HCOO]-	XBDQKXXYIPTUBI-UHFFFAOYSA-N	C3H6O2	CCC(=O)O	Carboxylic acids	142.769664
Acetoacetate|C00164	101.0243941	-1	[M-H]-	WDJHALXBUFZDSR-UHFFFAOYSA-N	C4H6O3	CC(=O)CC(=O)O	Short-chain keto acids and derivatives	122.7667943
Acetoacetate|C00164	123.0063941	-1	[M+Na-2H]-	WDJHALXBUFZDSR-UHFFFAOYSA-N	C4H6O3	CC(=O)CC(=O)O	Short-chain keto acids and derivatives	126.6048178
Acetoacetate|C00164	147.0298941	-1	[M+HCOO]-	WDJHALXBUFZDSR-UHFFFAOYSA-N	C4H6O3	CC(=O)CC(=O)O	Short-chain keto acids and derivatives	130.8382142
Phenylpyruvate|C00166	163.0400442	-1	[M-H]-	BTNMPGBKDVTSJY-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	132.5196922
Phenylpyruvate|C00166	185.0220442	-1	[M+Na-2H]-	BTNMPGBKDVTSJY-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	133.4736194
Phenylpyruvate|C00166	209.0455442	-1	[M+HCOO]-	BTNMPGBKDVTSJY-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	134.5930723
UDP-glucuronate|C00167	579.0269853	-1	[M-H]-	HDYANYHVCAPMJV-LXQIFKJMSA-N	C15H22N2O18P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O	Pyrimidine nucleotide sugars	208.4689059
UDP-glucuronate|C00167	601.0089853	-1	[M+Na-2H]-	HDYANYHVCAPMJV-LXQIFKJMSA-N	C15H22N2O18P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O	Pyrimidine nucleotide sugars	209.4464539
UDP-glucuronate|C00167	625.0324853	-1	[M+HCOO]-	HDYANYHVCAPMJV-LXQIFKJMSA-N	C15H22N2O18P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O	Pyrimidine nucleotide sugars	210.6636259
Hydroxypyruvate|C00168	103.0036586	-1	[M-H]-	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	C3H4O4	C(C(=O)C(=O)O)O	Beta hydroxy acids and derivatives	119.4562308
Hydroxypyruvate|C00168	124.9856586	-1	[M+Na-2H]-	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	C3H4O4	C(C(=O)C(=O)O)O	Beta hydroxy acids and derivatives	123.2622268
Hydroxypyruvate|C00168	149.0091586	-1	[M+HCOO]-	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	C3H4O4	C(C(=O)C(=O)O)O	Beta hydroxy acids and derivatives	127.4562018
Carbamoyl phosphate|C00169	139.9754089	-1	[M-H]-	FFQKYPRQEYGKAF-UHFFFAOYSA-N	CH4NO5P	C(=O)(N)OP(=O)(O)O	Organic phosphoric acids and derivatives	123.9455428
Carbamoyl phosphate|C00169	161.9574089	-1	[M+Na-2H]-	FFQKYPRQEYGKAF-UHFFFAOYSA-N	CH4NO5P	C(=O)(N)OP(=O)(O)O	Organic phosphoric acids and derivatives	127.3150796
Carbamoyl phosphate|C00169	185.9809089	-1	[M+HCOO]-	FFQKYPRQEYGKAF-UHFFFAOYSA-N	CH4NO5P	C(=O)(N)OP(=O)(O)O	Organic phosphoric acids and derivatives	131.0306355
5'-Methylthioadenosine|C00170	296.0822605	-1	[M-H]-	WUUGFSXJNOTRMR-IOSLPCCCSA-N	C11H15N5O3S	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	165.6018605
5'-Methylthioadenosine|C00170	318.0642605	-1	[M+Na-2H]-	WUUGFSXJNOTRMR-IOSLPCCCSA-N	C11H15N5O3S	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	165.3479306
5'-Methylthioadenosine|C00170	342.0877605	-1	[M+HCOO]-	WUUGFSXJNOTRMR-IOSLPCCCSA-N	C11H15N5O3S	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	165.1863761
Thymine|C00178	125.0356275	-1	[M-H]-	RWQNBRDOKXIBIV-UHFFFAOYSA-N	C5H6N2O2	CC1=CNC(=O)NC1=O	Hydroxypyrimidines	122.1698069
Thymine|C00178	147.0176275	-1	[M+Na-2H]-	RWQNBRDOKXIBIV-UHFFFAOYSA-N	C5H6N2O2	CC1=CNC(=O)NC1=O	Hydroxypyrimidines	124.3026708
Thymine|C00178	171.0411275	-1	[M+HCOO]-	RWQNBRDOKXIBIV-UHFFFAOYSA-N	C5H6N2O2	CC1=CNC(=O)NC1=O	Hydroxypyrimidines	126.6842858
Agmatine|C00179	129.1145466	-1	[M-H]-	QYPPJABKJHAVHS-UHFFFAOYSA-N	C5H14N4	C(CCN=C(N)N)CN	Guanidines	129.018236
Agmatine|C00179	151.0965466	-1	[M+Na-2H]-	QYPPJABKJHAVHS-UHFFFAOYSA-N	C5H14N4	C(CCN=C(N)N)CN	Guanidines	131.7964709
Agmatine|C00179	175.1200466	-1	[M+HCOO]-	QYPPJABKJHAVHS-UHFFFAOYSA-N	C5H14N4	C(CCN=C(N)N)CN	Guanidines	134.8917219
Benzoate|C00180	121.0294795	-1	[M-H]-	WPYMKLBDIGXBTP-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C=C1)C(=O)O	Benzoic acids	120.459648
Benzoate|C00180	143.0114795	-1	[M+Na-2H]-	WPYMKLBDIGXBTP-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C=C1)C(=O)O	Benzoic acids	122.4407413
Benzoate|C00180	167.0349795	-1	[M+HCOO]-	WPYMKLBDIGXBTP-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C=C1)C(=O)O	Benzoic acids	124.6606927
D-Xylose|C00181	149.0455235	-1	[M-H]-	SRBFZHDQGSBBOR-IOVATXLUSA-N	C5H10O5	C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O	Pentoses	124.833716
D-Xylose|C00181	171.0275235	-1	[M+Na-2H]-	SRBFZHDQGSBBOR-IOVATXLUSA-N	C5H10O5	C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O	Pentoses	126.5013935
D-Xylose|C00181	195.0510235	-1	[M+HCOO]-	SRBFZHDQGSBBOR-IOVATXLUSA-N	C5H10O5	C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O	Pentoses	128.3861456
Glycogen|C00182	665.2145587	-1	[M-H]-	BYSGBSNPRWKUQH-UJDJLXLFSA-N	C24H42O21	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O	Oligosaccharides	228.4010657
Glycogen|C00182	687.1965587	-1	[M+Na-2H]-	BYSGBSNPRWKUQH-UJDJLXLFSA-N	C24H42O21	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O	Oligosaccharides	229.5862341
Glycogen|C00182	711.2200587	-1	[M+HCOO]-	BYSGBSNPRWKUQH-UJDJLXLFSA-N	C24H42O21	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O	Oligosaccharides	231.0467251
L-Valine|C00183	116.0716787	-1	[M-H]-	KZSNJWFQEVHDMF-BYPYZUCNSA-N	C5H11NO2	CC(C)[C@@H](C(=O)O)N	Valine and derivatives	126.2682803
L-Valine|C00183	138.0536787	-1	[M+Na-2H]-	KZSNJWFQEVHDMF-BYPYZUCNSA-N	C5H11NO2	CC(C)[C@@H](C(=O)O)N	Valine and derivatives	129.6202204
L-Valine|C00183	162.0771787	-1	[M+HCOO]-	KZSNJWFQEVHDMF-BYPYZUCNSA-N	C5H11NO2	CC(C)[C@@H](C(=O)O)N	Valine and derivatives	133.3318964
Glycerone|C00184	89.0243941	-1	[M-H]-	RXKJFZQQPQGTFL-UHFFFAOYSA-N	C3H6O3	C(C(=O)CO)O	Monosaccharides	121.9657903
Glycerone|C00184	111.0063941	-1	[M+Na-2H]-	RXKJFZQQPQGTFL-UHFFFAOYSA-N	C3H6O3	C(C(=O)CO)O	Monosaccharides	126.5598571
Glycerone|C00184	135.0298941	-1	[M+HCOO]-	RXKJFZQQPQGTFL-UHFFFAOYSA-N	C3H6O3	C(C(=O)CO)O	Monosaccharides	131.6113327
Cellobiose|C00185	341.1089117	-1	[M-H]-	GUBGYTABKSRVRQ-CUHNMECISA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O	O-glycosyl compounds	174.3755353
Cellobiose|C00185	363.0909117	-1	[M+Na-2H]-	GUBGYTABKSRVRQ-CUHNMECISA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O	O-glycosyl compounds	173.9265279
Cellobiose|C00185	387.1144117	-1	[M+HCOO]-	GUBGYTABKSRVRQ-CUHNMECISA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O	O-glycosyl compounds	173.5647391
(S)-Lactate|C00186	89.0243941	-1	[M-H]-	JVTAAEKCZFNVCJ-REOHCLBHSA-N	C3H6O3	C[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	123.5782694
(S)-Lactate|C00186	111.0063941	-1	[M+Na-2H]-	JVTAAEKCZFNVCJ-REOHCLBHSA-N	C3H6O3	C[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	128.2314699
(S)-Lactate|C00186	135.0298941	-1	[M+HCOO]-	JVTAAEKCZFNVCJ-REOHCLBHSA-N	C3H6O3	C[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	133.346504
Cholesterol|C00187	385.3475665	-1	[M-H]-	HVYWMOMLDIMFJA-DPAQBDIFSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	202.1955009
Cholesterol|C00187	407.3295665	-1	[M+Na-2H]-	HVYWMOMLDIMFJA-DPAQBDIFSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	203.9963016
Cholesterol|C00187	431.3530665	-1	[M+HCOO]-	HVYWMOMLDIMFJA-DPAQBDIFSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	206.1343296
L-Threonine|C00188	118.0509432	-1	[M-H]-	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C4H9NO3	C[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	121.9256951
L-Threonine|C00188	140.0329432	-1	[M+Na-2H]-	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C4H9NO3	C[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	125.1670417
L-Threonine|C00188	164.0564432	-1	[M+HCOO]-	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C4H9NO3	C[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	128.7554974
Ethanolamine|C00189	60.0454639	-1	[M-H]-	HZAXFHJVJLSVMW-UHFFFAOYSA-N	C2H7NO	C(CO)N	1,2-aminoalcohols	140.7974931
Ethanolamine|C00189	82.0274639	-1	[M+Na-2H]-	HZAXFHJVJLSVMW-UHFFFAOYSA-N	C2H7NO	C(CO)N	1,2-aminoalcohols	147.5984722
Ethanolamine|C00189	106.0509639	-1	[M+HCOO]-	HZAXFHJVJLSVMW-UHFFFAOYSA-N	C2H7NO	C(CO)N	1,2-aminoalcohols	155.045882
UDP-D-xylose|C00190	535.0371561	-1	[M-H]-	DQQDLYVHOTZLOR-WJCCNOJNSA-N	C14H22N2O16P2	C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O	Pyrimidine ribonucleoside diphosphates	200.6079997
UDP-D-xylose|C00190	557.0191561	-1	[M+Na-2H]-	DQQDLYVHOTZLOR-WJCCNOJNSA-N	C14H22N2O16P2	C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O	Pyrimidine ribonucleoside diphosphates	201.3468593
UDP-D-xylose|C00190	581.0426561	-1	[M+HCOO]-	DQQDLYVHOTZLOR-WJCCNOJNSA-N	C14H22N2O16P2	C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O	Pyrimidine ribonucleoside diphosphates	202.3012116
D-Glucuronate|C00191	193.0353527	-1	[M-H]-	AEMOLEFTQBMNLQ-AQKNRBDQSA-N	C6H10O7	[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O	Glucuronic acid derivatives	132.9513007
D-Glucuronate|C00191	215.0173527	-1	[M+Na-2H]-	AEMOLEFTQBMNLQ-AQKNRBDQSA-N	C6H10O7	[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O	Glucuronic acid derivatives	133.6462125
D-Glucuronate|C00191	239.0408527	-1	[M+HCOO]-	AEMOLEFTQBMNLQ-AQKNRBDQSA-N	C6H10O7	[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O	Glucuronic acid derivatives	134.4842955
Aromatic aldehyde|C00193	105.0345649	-1	[M-H]-	HUMNYLRZRPPJDN-UHFFFAOYSA-N	C7H6O	C1=CC=C(C=C1)C=O	Benzoyl derivatives	118.2107776
Aromatic aldehyde|C00193	127.0165649	-1	[M+Na-2H]-	HUMNYLRZRPPJDN-UHFFFAOYSA-N	C7H6O	C1=CC=C(C=C1)C=O	Benzoyl derivatives	120.6409443
Aromatic aldehyde|C00193	151.0400649	-1	[M+HCOO]-	HUMNYLRZRPPJDN-UHFFFAOYSA-N	C7H6O	C1=CC=C(C=C1)C=O	Benzoyl derivatives	123.3473307
2,3-Dihydroxybenzoate|C00196	153.0193087	-1	[M-H]-	GLDQAMYCGOIJDV-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C(=C1)O)O)C(=O)O	Salicylic acids	125.7220801
2,3-Dihydroxybenzoate|C00196	175.0013087	-1	[M+Na-2H]-	GLDQAMYCGOIJDV-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C(=C1)O)O)C(=O)O	Salicylic acids	126.996848
2,3-Dihydroxybenzoate|C00196	199.0248087	-1	[M+HCOO]-	GLDQAMYCGOIJDV-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C(=C1)O)O)C(=O)O	Salicylic acids	128.4534603
3-Phospho-D-glycerate|C00197	184.9856393	-1	[M-H]-	OSJPPGNTCRNQQC-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)O)OP(=O)(O)O	Sugar acids and derivatives	130.3451365
3-Phospho-D-glycerate|C00197	206.9676393	-1	[M+Na-2H]-	OSJPPGNTCRNQQC-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)O)OP(=O)(O)O	Sugar acids and derivatives	132.2166304
3-Phospho-D-glycerate|C00197	230.9911393	-1	[M+HCOO]-	OSJPPGNTCRNQQC-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)O)OP(=O)(O)O	Sugar acids and derivatives	134.3213759
D-Glucono-1,5-lactone|C00198	177.0404381	-1	[M-H]-	PHOQVHQSTUBQQK-SQOUGZDYSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O	Gluconolactones	130.8195792
D-Glucono-1,5-lactone|C00198	199.0224381	-1	[M+Na-2H]-	PHOQVHQSTUBQQK-SQOUGZDYSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O	Gluconolactones	131.7918381
D-Glucono-1,5-lactone|C00198	223.0459381	-1	[M+HCOO]-	PHOQVHQSTUBQQK-SQOUGZDYSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O	Gluconolactones	132.9289745
D-Ribulose 5-phosphate|C00199	229.011854	-1	[M-H]-	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	C5H11O8P	C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O	Pentose phosphates	140.1245624
D-Ribulose 5-phosphate|C00199	250.993854	-1	[M+Na-2H]-	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	C5H11O8P	C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O	Pentose phosphates	141.0878502
D-Ribulose 5-phosphate|C00199	275.017354	-1	[M+HCOO]-	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	C5H11O8P	C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O	Pentose phosphates	142.2238672
Phenazine methosulfate|C00200	305.060128	-1	[M-H]-	RXGJTUSBYWCRBK-UHFFFAOYSA-M	C14H14N2O4S	C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.COS(=O)(=O)[O-]	Phenazines and derivatives	163.8796362
Phenazine methosulfate|C00200	327.042128	-1	[M+Na-2H]-	RXGJTUSBYWCRBK-UHFFFAOYSA-M	C14H14N2O4S	C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.COS(=O)(=O)[O-]	Phenazines and derivatives	163.7109114
Phenazine methosulfate|C00200	351.065628	-1	[M+HCOO]-	RXGJTUSBYWCRBK-UHFFFAOYSA-M	C14H14N2O4S	C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.COS(=O)(=O)[O-]	Phenazines and derivatives	163.6366121
Isoflurophate|C00202	183.0591593	-1	[M-H]-	MUCZHBLJLSDCSD-UHFFFAOYSA-N	C6H14FO3P	CC(C)OP(=O)(OC(C)C)F	Phosphate esters	138.8370148
Isoflurophate|C00202	205.0411593	-1	[M+Na-2H]-	MUCZHBLJLSDCSD-UHFFFAOYSA-N	C6H14FO3P	CC(C)OP(=O)(OC(C)C)F	Phosphate esters	141.0686736
Isoflurophate|C00202	229.0646593	-1	[M+HCOO]-	MUCZHBLJLSDCSD-UHFFFAOYSA-N	C6H14FO3P	CC(C)OP(=O)(OC(C)C)F	Phosphate esters	143.5747795
2-Dehydro-3-deoxy-D-gluconate|C00204	177.0404381	-1	[M-H]-	WPAMZTWLKIDIOP-WVZVXSGGSA-N	C6H10O6	C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	132.1044494
2-Dehydro-3-deoxy-D-gluconate|C00204	199.0224381	-1	[M+Na-2H]-	WPAMZTWLKIDIOP-WVZVXSGGSA-N	C6H10O6	C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	133.5283081
2-Dehydro-3-deoxy-D-gluconate|C00204	223.0459381	-1	[M+HCOO]-	WPAMZTWLKIDIOP-WVZVXSGGSA-N	C6H10O6	C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	135.158193
dADP|C00206	410.0272004	-1	[M-H]-	DAEAPNUQQAICNR-RRKCRQDMSA-N	C10H15N5O9P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	178.3731093
dADP|C00206	432.0092004	-1	[M+Na-2H]-	DAEAPNUQQAICNR-RRKCRQDMSA-N	C10H15N5O9P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	178.1814767
dADP|C00206	456.0327004	-1	[M+HCOO]-	DAEAPNUQQAICNR-RRKCRQDMSA-N	C10H15N5O9P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	178.1064132
Oxalate|C00209	88.98800856	-1	[M-H]-	MUBZPKHOEPUJKR-UHFFFAOYSA-N	C2H2O4	C(=O)(C(=O)O)O	Dicarboxylic acids and derivatives	120.5393659
Oxalate|C00209	110.9700086	-1	[M+Na-2H]-	MUBZPKHOEPUJKR-UHFFFAOYSA-N	C2H2O4	C(=O)(C(=O)O)O	Dicarboxylic acids and derivatives	125.1569607
Oxalate|C00209	134.9935086	-1	[M+HCOO]-	MUBZPKHOEPUJKR-UHFFFAOYSA-N	C2H2O4	C(=O)(C(=O)O)O	Dicarboxylic acids and derivatives	130.2274199
Adenosine|C00212	266.089454	-1	[M-H]-	OIRDTQYFTABQOQ-KQYNXXCUSA-N	C10H13N5O4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	159.1971274
Adenosine|C00212	288.071454	-1	[M+Na-2H]-	OIRDTQYFTABQOQ-KQYNXXCUSA-N	C10H13N5O4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	158.7180272
Adenosine|C00212	312.094954	-1	[M+HCOO]-	OIRDTQYFTABQOQ-KQYNXXCUSA-N	C10H13N5O4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	158.3017186
Sarcosine|C00213	88.04037852	-1	[M-H]-	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	C3H7NO2	CNCC(=O)O	Alpha amino acids	125.4036653
Sarcosine|C00213	110.0223785	-1	[M+Na-2H]-	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	C3H7NO2	CNCC(=O)O	Alpha amino acids	130.1286059
Sarcosine|C00213	134.0458785	-1	[M+HCOO]-	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	C3H7NO2	CNCC(=O)O	Alpha amino acids	135.3223351
Thymidine|C00214	241.0829717	-1	[M-H]-	IQFYYKKMVGJFEH-XLPZGREQSA-N	C10H14N2O5	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	154.2132911
Thymidine|C00214	263.0649717	-1	[M+Na-2H]-	IQFYYKKMVGJFEH-XLPZGREQSA-N	C10H14N2O5	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	154.314546
Thymidine|C00214	287.0884717	-1	[M+HCOO]-	IQFYYKKMVGJFEH-XLPZGREQSA-N	C10H14N2O5	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	154.5258768
Arachidonate|C00219	303.2329305	-1	[M-H]-	YZXBAPSDXZZRGB-DOFZRALJSA-N	C20H32O2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	183.124838
Arachidonate|C00219	325.2149305	-1	[M+Na-2H]-	YZXBAPSDXZZRGB-DOFZRALJSA-N	C20H32O2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	184.8646339
Arachidonate|C00219	349.2384305	-1	[M+HCOO]-	YZXBAPSDXZZRGB-DOFZRALJSA-N	C20H32O2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	186.9315656
Methylene blue|C00220	318.0836964	-1	[M-H]-	CXKWCBBOMKCUKX-UHFFFAOYSA-M	C16H18ClN3S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	Benzothiazines	174.4048704
Methylene blue|C00220	340.0656964	-1	[M+Na-2H]-	CXKWCBBOMKCUKX-UHFFFAOYSA-M	C16H18ClN3S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	Benzothiazines	174.6419927
Methylene blue|C00220	364.0891964	-1	[M+HCOO]-	CXKWCBBOMKCUKX-UHFFFAOYSA-M	C16H18ClN3S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	Benzothiazines	175.0195051
3-Oxopropanoate|C00222	87.00874402	-1	[M-H]-	OAKURXIZZOAYBC-UHFFFAOYSA-N	C3H4O3	C(C=O)C(=O)O	1,3-dicarbonyl compounds	123.6120595
3-Oxopropanoate|C00222	108.990744	-1	[M+Na-2H]-	OAKURXIZZOAYBC-UHFFFAOYSA-N	C3H4O3	C(C=O)C(=O)O	1,3-dicarbonyl compounds	128.1920792
3-Oxopropanoate|C00222	133.014244	-1	[M+HCOO]-	OAKURXIZZOAYBC-UHFFFAOYSA-N	C3H4O3	C(C=O)C(=O)O	1,3-dicarbonyl compounds	133.2266688
p-Coumaroyl-CoA|C00223	912.1446887	-1	[M-H]-	DMZOKBALNZWDKI-MATMFAIHSA-N	C30H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O	2-enoyl CoAs	262.4269402
p-Coumaroyl-CoA|C00223	934.1266887	-1	[M+Na-2H]-	DMZOKBALNZWDKI-MATMFAIHSA-N	C30H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O	2-enoyl CoAs	267.0739193
p-Coumaroyl-CoA|C00223	958.1501887	-1	[M+HCOO]-	DMZOKBALNZWDKI-MATMFAIHSA-N	C30H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O	2-enoyl CoAs	272.1934585
Adenylyl sulfate|C00224	426.0125994	-1	[M-H]-	IRLPACMLTUPBCL-KQYNXXCUSA-N	C10H14N5O10PS	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)O	Purine ribonucleoside monophosphates	179.7622137
Adenylyl sulfate|C00224	447.9945994	-1	[M+Na-2H]-	IRLPACMLTUPBCL-KQYNXXCUSA-N	C10H14N5O10PS	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)O	Purine ribonucleoside monophosphates	179.5302101
Adenylyl sulfate|C00224	472.0180994	-1	[M+HCOO]-	IRLPACMLTUPBCL-KQYNXXCUSA-N	C10H14N5O10PS	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)O	Purine ribonucleoside monophosphates	179.4126083
Methyl viologen|C00225	255.0461039	-1	[M-H]-	FIKAKWIAUPDISJ-UHFFFAOYSA-L	C12H14Cl2N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]	Bipyridines and oligopyridines	156.8780208
Methyl viologen|C00225	277.0281039	-1	[M+Na-2H]-	FIKAKWIAUPDISJ-UHFFFAOYSA-L	C12H14Cl2N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]	Bipyridines and oligopyridines	157.8541461
Methyl viologen|C00225	301.0516039	-1	[M+HCOO]-	FIKAKWIAUPDISJ-UHFFFAOYSA-L	C12H14Cl2N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]	Bipyridines and oligopyridines	159.0217734
Acetyl phosphate|C00227	138.9801599	-1	[M-H]-	LIPOUNRJVLNBCD-UHFFFAOYSA-N	C2H5O5P	CC(=O)OP(=O)(O)O	Acyl monophosphates	125.1592595
Acetyl phosphate|C00227	160.9621599	-1	[M+Na-2H]-	LIPOUNRJVLNBCD-UHFFFAOYSA-N	C2H5O5P	CC(=O)OP(=O)(O)O	Acyl monophosphates	128.4704412
Acetyl phosphate|C00227	184.9856599	-1	[M+HCOO]-	LIPOUNRJVLNBCD-UHFFFAOYSA-N	C2H5O5P	CC(=O)OP(=O)(O)O	Acyl monophosphates	132.1280148
3,4-Dihydroxybenzoate|C00230	153.0193087	-1	[M-H]-	YQUVCSBJEUQKSH-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	127.0633983
3,4-Dihydroxybenzoate|C00230	175.0013087	-1	[M+Na-2H]-	YQUVCSBJEUQKSH-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	128.3338399
3,4-Dihydroxybenzoate|C00230	199.0248087	-1	[M+HCOO]-	YQUVCSBJEUQKSH-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	129.7870061
Succinate semialdehyde|C00232	101.0243941	-1	[M-H]-	UIUJIQZEACWQSV-UHFFFAOYSA-N	C4H6O3	C(CC(=O)O)C=O	Straight chain fatty acids	124.0483075
Succinate semialdehyde|C00232	123.0063941	-1	[M+Na-2H]-	UIUJIQZEACWQSV-UHFFFAOYSA-N	C4H6O3	C(CC(=O)O)C=O	Straight chain fatty acids	127.8427171
Succinate semialdehyde|C00232	147.0298941	-1	[M+HCOO]-	UIUJIQZEACWQSV-UHFFFAOYSA-N	C4H6O3	C(CC(=O)O)C=O	Straight chain fatty acids	132.0293971
4-Methyl-2-oxopentanoate|C00233	129.0556943	-1	[M-H]-	BKAJNAXTPSGJCU-UHFFFAOYSA-N	C6H10O3	CC(C)CC(=O)C(=O)O	Short-chain keto acids and derivatives	128.0203825
4-Methyl-2-oxopentanoate|C00233	151.0376943	-1	[M+Na-2H]-	BKAJNAXTPSGJCU-UHFFFAOYSA-N	C6H10O3	CC(C)CC(=O)C(=O)O	Short-chain keto acids and derivatives	130.7701365
4-Methyl-2-oxopentanoate|C00233	175.0611943	-1	[M+HCOO]-	BKAJNAXTPSGJCU-UHFFFAOYSA-N	C6H10O3	CC(C)CC(=O)C(=O)O	Short-chain keto acids and derivatives	133.8316003
10-Formyltetrahydrofolate|C00234	472.1585963	-1	[M-H]-	AUFGTPPARQZWDO-YPMHNXCESA-N	C20H23N7O7	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	200.1395043
10-Formyltetrahydrofolate|C00234	494.1405963	-1	[M+Na-2H]-	AUFGTPPARQZWDO-YPMHNXCESA-N	C20H23N7O7	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	200.8698861
10-Formyltetrahydrofolate|C00234	518.1640963	-1	[M+HCOO]-	AUFGTPPARQZWDO-YPMHNXCESA-N	C20H23N7O7	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	201.8152164
Dimethylallyl diphosphate|C00235	244.9985261	-1	[M-H]-	CBIDRCWHNCKSTO-UHFFFAOYSA-N	C5H12O7P2	CC(=CCOP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	145.6763635
Dimethylallyl diphosphate|C00235	266.9805261	-1	[M+Na-2H]-	CBIDRCWHNCKSTO-UHFFFAOYSA-N	C5H12O7P2	CC(=CCOP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	146.9647262
Dimethylallyl diphosphate|C00235	291.0040261	-1	[M+HCOO]-	CBIDRCWHNCKSTO-UHFFFAOYSA-N	C5H12O7P2	CC(=CCOP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	148.4563885
3-Phospho-D-glyceroyl phosphate|C00236	264.9519698	-1	[M-H]-	LJQLQCAXBUHEAZ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O	Acyl monophosphates	142.756108
3-Phospho-D-glyceroyl phosphate|C00236	286.9339698	-1	[M+Na-2H]-	LJQLQCAXBUHEAZ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O	Acyl monophosphates	143.6003202
3-Phospho-D-glyceroyl phosphate|C00236	310.9574698	-1	[M+HCOO]-	LJQLQCAXBUHEAZ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O	Acyl monophosphates	144.6045845
dCMP|C00239	306.0496365	-1	[M-H]-	NCMVOABPESMRCP-SHYZEUOFSA-N	C9H14N3O7P	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	162.5352906
dCMP|C00239	328.0316365	-1	[M+Na-2H]-	NCMVOABPESMRCP-SHYZEUOFSA-N	C9H14N3O7P	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	162.4601276
dCMP|C00239	352.0551365	-1	[M+HCOO]-	NCMVOABPESMRCP-SHYZEUOFSA-N	C9H14N3O7P	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	162.4922358
Guanine|C00242	150.0421098	-1	[M-H]-	UYTPUPDQBNUYGX-UHFFFAOYSA-N	C5H5N5O	C1=NC2=C(N1)C(=O)N=C(N2)N	Purines and purine derivatives	126.3124371
Guanine|C00242	172.0241098	-1	[M+Na-2H]-	UYTPUPDQBNUYGX-UHFFFAOYSA-N	C5H5N5O	C1=NC2=C(N1)C(=O)N=C(N2)N	Purines and purine derivatives	127.2311919
Guanine|C00242	196.0476098	-1	[M+HCOO]-	UYTPUPDQBNUYGX-UHFFFAOYSA-N	C5H5N5O	C1=NC2=C(N1)C(=O)N=C(N2)N	Purines and purine derivatives	128.2950685
Nitrate|C00244	61.9883429	-1	[M-H]-	GRYLNZFGIOXLOG-UHFFFAOYSA-N	HNO3	[N+](=O)(O)[O-]	Non-metal nitrates	136.8205541
Nitrate|C00244	83.9703429	-1	[M+Na-2H]-	GRYLNZFGIOXLOG-UHFFFAOYSA-N	HNO3	[N+](=O)(O)[O-]	Non-metal nitrates	143.6649693
Nitrate|C00244	107.9938429	-1	[M+HCOO]-	GRYLNZFGIOXLOG-UHFFFAOYSA-N	HNO3	[N+](=O)(O)[O-]	Non-metal nitrates	151.1500488
Taurine|C00245	124.0073641	-1	[M-H]-	XOAAWQZATWQOTB-UHFFFAOYSA-N	C2H7NO3S	C(CS(=O)(=O)O)N	Organosulfonic acids	125.9119375
Taurine|C00245	145.9893641	-1	[M+Na-2H]-	XOAAWQZATWQOTB-UHFFFAOYSA-N	C2H7NO3S	C(CS(=O)(=O)O)N	Organosulfonic acids	129.8500147
Taurine|C00245	170.0128641	-1	[M+HCOO]-	XOAAWQZATWQOTB-UHFFFAOYSA-N	C2H7NO3S	C(CS(=O)(=O)O)N	Organosulfonic acids	134.1886995
Butanoic acid|C00246	87.04512956	-1	[M-H]-	FERIUCNNQQJTOY-UHFFFAOYSA-N	C4H8O2	CCCC(=O)O	Straight chain fatty acids	127.7439498
Butanoic acid|C00246	109.0271296	-1	[M+Na-2H]-	FERIUCNNQQJTOY-UHFFFAOYSA-N	C4H8O2	CCCC(=O)O	Straight chain fatty acids	132.3601239
Butanoic acid|C00246	133.0506296	-1	[M+HCOO]-	FERIUCNNQQJTOY-UHFFFAOYSA-N	C4H8O2	CCCC(=O)O	Straight chain fatty acids	137.4400696
L-Sorbose|C00247	179.0560882	-1	[M-H]-	LKDRXBCSQODPBY-AMVSKUEXSA-N	C6H12O6	C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O	Monosaccharides	131.7239455
L-Sorbose|C00247	201.0380882	-1	[M+Na-2H]-	LKDRXBCSQODPBY-AMVSKUEXSA-N	C6H12O6	C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O	Monosaccharides	132.7331298
L-Sorbose|C00247	225.0615882	-1	[M+HCOO]-	LKDRXBCSQODPBY-AMVSKUEXSA-N	C6H12O6	C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O	Monosaccharides	133.9120855
Lipoamide|C00248	204.0522062	-1	[M-H]-	FCCDDURTIIUXBY-UHFFFAOYSA-N	C8H15NOS2	C1CSSC1CCCCC(=O)N	Lipoamides	150.0932528
Lipoamide|C00248	226.0342062	-1	[M+Na-2H]-	FCCDDURTIIUXBY-UHFFFAOYSA-N	C8H15NOS2	C1CSSC1CCCCC(=O)N	Lipoamides	151.3877592
Lipoamide|C00248	250.0577062	-1	[M+HCOO]-	FCCDDURTIIUXBY-UHFFFAOYSA-N	C8H15NOS2	C1CSSC1CCCCC(=O)N	Lipoamides	152.8936228
Hexadecanoic acid|C00249	255.2329305	-1	[M-H]-	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C16H32O2	CCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	171.2891476
Hexadecanoic acid|C00249	277.2149305	-1	[M+Na-2H]-	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C16H32O2	CCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	172.4367471
Hexadecanoic acid|C00249	301.2384305	-1	[M+HCOO]-	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C16H32O2	CCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	173.8380331
Pyridoxal|C00250	166.0509432	-1	[M-H]-	RADKZDMFGJYCBB-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)C=O)CO	Pyridoxals and derivatives	133.1469496
Pyridoxal|C00250	188.0329432	-1	[M+Na-2H]-	RADKZDMFGJYCBB-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)C=O)CO	Pyridoxals and derivatives	134.2408789
Pyridoxal|C00250	212.0564432	-1	[M+HCOO]-	RADKZDMFGJYCBB-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)C=O)CO	Pyridoxals and derivatives	135.5108219
Chorismate|C00251	225.0404381	-1	[M-H]-	WTFXTQVDAKGDEY-HTQZYQBOSA-N	C10H10O6	C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O	Dicarboxylic acids and derivatives	146.1976759
Chorismate|C00251	247.0224381	-1	[M+Na-2H]-	WTFXTQVDAKGDEY-HTQZYQBOSA-N	C10H10O6	C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O	Dicarboxylic acids and derivatives	146.5095643
Chorismate|C00251	271.0459381	-1	[M+HCOO]-	WTFXTQVDAKGDEY-HTQZYQBOSA-N	C10H10O6	C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O	Dicarboxylic acids and derivatives	146.9411932
Isomaltose|C00252	341.1089117	-1	[M-H]-	DLRVVLDZNNYCBX-RTPHMHGBSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O	O-glycosyl compounds	175.0019393
Isomaltose|C00252	363.0909117	-1	[M+Na-2H]-	DLRVVLDZNNYCBX-RTPHMHGBSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O	O-glycosyl compounds	174.5748099
Isomaltose|C00252	387.1144117	-1	[M+HCOO]-	DLRVVLDZNNYCBX-RTPHMHGBSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O	O-glycosyl compounds	174.2378787
Nicotinate|C00253	122.0247284	-1	[M-H]-	PVNIIMVLHYAWGP-UHFFFAOYSA-N	C6H5NO2	C1=CC(=CN=C1)C(=O)O	Pyridinecarboxylic acids	121.0448239
Nicotinate|C00253	144.0067284	-1	[M+Na-2H]-	PVNIIMVLHYAWGP-UHFFFAOYSA-N	C6H5NO2	C1=CC(=CN=C1)C(=O)O	Pyridinecarboxylic acids	123.046303
Nicotinate|C00253	168.0302284	-1	[M+HCOO]-	PVNIIMVLHYAWGP-UHFFFAOYSA-N	C6H5NO2	C1=CC(=CN=C1)C(=O)O	Pyridinecarboxylic acids	125.2877972
Prephenate|C00254	225.0404381	-1	[M-H]-	FPWMCUPFBRFMLH-UHFFFAOYSA-N	C10H10O6	C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	146.0794932
Prephenate|C00254	247.0224381	-1	[M+Na-2H]-	FPWMCUPFBRFMLH-UHFFFAOYSA-N	C10H10O6	C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	146.3402234
Prephenate|C00254	271.0459381	-1	[M+HCOO]-	FPWMCUPFBRFMLH-UHFFFAOYSA-N	C10H10O6	C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	146.7210823
Riboflavin|C00255	375.1309845	-1	[M-H]-	AUNGANRZJHBGPY-SCRDCRAPSA-N	C17H20N4O6	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O	Flavins	184.524568
Riboflavin|C00255	397.1129845	-1	[M+Na-2H]-	AUNGANRZJHBGPY-SCRDCRAPSA-N	C17H20N4O6	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O	Flavins	184.4991127
Riboflavin|C00255	421.1364845	-1	[M+HCOO]-	AUNGANRZJHBGPY-SCRDCRAPSA-N	C17H20N4O6	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O	Flavins	184.605586
D-Gluconic acid|C00257	195.0510028	-1	[M-H]-	RGHNJXZEOKUKBD-SQOUGZDYSA-N	C6H12O7	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O	Medium-chain hydroxy acids and derivatives	134.0914505
D-Gluconic acid|C00257	217.0330028	-1	[M+Na-2H]-	RGHNJXZEOKUKBD-SQOUGZDYSA-N	C6H12O7	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O	Medium-chain hydroxy acids and derivatives	135.1881174
D-Gluconic acid|C00257	241.0565028	-1	[M+HCOO]-	RGHNJXZEOKUKBD-SQOUGZDYSA-N	C6H12O7	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O	Medium-chain hydroxy acids and derivatives	136.4658703
D-Glycerate|C00258	105.0193087	-1	[M-H]-	RBNPOMFGQQGHHO-UWTATZPHSA-N	C3H6O4	C([C@H](C(=O)O)O)O	Sugar acids and derivatives	120.699586
D-Glycerate|C00258	127.0013087	-1	[M+Na-2H]-	RBNPOMFGQQGHHO-UWTATZPHSA-N	C3H6O4	C([C@H](C(=O)O)O)O	Sugar acids and derivatives	124.5450664
D-Glycerate|C00258	151.0248087	-1	[M+HCOO]-	RBNPOMFGQQGHHO-UWTATZPHSA-N	C3H6O4	C([C@H](C(=O)O)O)O	Sugar acids and derivatives	128.7835888
Hypoxanthine|C00262	135.0312108	-1	[M-H]-	FDGQSTZJBFJUBT-UHFFFAOYSA-N	C5H4N4O	C1=NC2=C(N1)C(=O)N=CN2	Hypoxanthines	121.5287366
Hypoxanthine|C00262	157.0132108	-1	[M+Na-2H]-	FDGQSTZJBFJUBT-UHFFFAOYSA-N	C5H4N4O	C1=NC2=C(N1)C(=O)N=CN2	Hypoxanthines	122.7343901
Hypoxanthine|C00262	181.0367108	-1	[M+HCOO]-	FDGQSTZJBFJUBT-UHFFFAOYSA-N	C5H4N4O	C1=NC2=C(N1)C(=O)N=CN2	Hypoxanthines	124.1057976
L-Homoserine|C00263	118.0509432	-1	[M-H]-	UKAUYVFTDYCKQA-VKHMYHEASA-N	C4H9NO3	C(CO)[C@@H](C(=O)O)N	L-alpha-amino acids	122.1664861
L-Homoserine|C00263	140.0329432	-1	[M+Na-2H]-	UKAUYVFTDYCKQA-VKHMYHEASA-N	C4H9NO3	C(CO)[C@@H](C(=O)O)N	L-alpha-amino acids	125.3545861
L-Homoserine|C00263	164.0564432	-1	[M+HCOO]-	UKAUYVFTDYCKQA-VKHMYHEASA-N	C4H9NO3	C(CO)[C@@H](C(=O)O)N	L-alpha-amino acids	128.8858764
Dithiothreitol|C00265	153.0049216	-1	[M-H]-	VHJLVAABSRFDPM-IMJSIDKUSA-N	C4H10O2S2	C([C@@H]([C@H](CS)O)O)S	1,2-diols	137.4669605
Dithiothreitol|C00265	174.9869216	-1	[M+Na-2H]-	VHJLVAABSRFDPM-IMJSIDKUSA-N	C4H10O2S2	C([C@@H]([C@H](CS)O)O)S	1,2-diols	140.8630023
Dithiothreitol|C00265	199.0104216	-1	[M+HCOO]-	VHJLVAABSRFDPM-IMJSIDKUSA-N	C4H10O2S2	C([C@@H]([C@H](CS)O)O)S	1,2-diols	144.625863
Glycolaldehyde|C00266	59.0138294	-1	[M-H]-	WGCNASOHLSPBMP-UHFFFAOYSA-N	C2H4O2	C(C=O)O	Short-chain aldehydes	139.7868357
Glycolaldehyde|C00266	80.9958294	-1	[M+Na-2H]-	WGCNASOHLSPBMP-UHFFFAOYSA-N	C2H4O2	C(C=O)O	Short-chain aldehydes	146.5418461
Glycolaldehyde|C00266	105.0193294	-1	[M+HCOO]-	WGCNASOHLSPBMP-UHFFFAOYSA-N	C2H4O2	C(C=O)O	Short-chain aldehydes	153.9367506
Dihydrobiopterin|C00268	238.0945394	-1	[M-H]-	ZHQJVZLJDXWFFX-RPDRRWSUSA-N	C9H13N5O3	C[C@@H]([C@@H]([C@H]1CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	153.5067048
Dihydrobiopterin|C00268	260.0765394	-1	[M+Na-2H]-	ZHQJVZLJDXWFFX-RPDRRWSUSA-N	C9H13N5O3	C[C@@H]([C@@H]([C@H]1CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	153.4756397
Dihydrobiopterin|C00268	284.1000394	-1	[M+HCOO]-	ZHQJVZLJDXWFFX-RPDRRWSUSA-N	C9H13N5O3	C[C@@H]([C@@H]([C@H]1CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	153.5411469
N-Acetylneuraminate|C00270	308.0986813	-1	[M-H]-	SQVRNKJHWKZAKO-LUWBGTNYSA-N	C11H19NO9	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O	N-acylneuraminic acids	165.4680518
N-Acetylneuraminate|C00270	330.0806813	-1	[M+Na-2H]-	SQVRNKJHWKZAKO-LUWBGTNYSA-N	C11H19NO9	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O	N-acylneuraminic acids	165.3116741
N-Acetylneuraminate|C00270	354.1041813	-1	[M+HCOO]-	SQVRNKJHWKZAKO-LUWBGTNYSA-N	C11H19NO9	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O	N-acylneuraminic acids	165.2656866
Tetrahydrobiopterin|C00272	240.1101895	-1	[M-H]-	FNKQXYHWGSIFBK-RPDRRWSUSA-N	C9H15N5O3	C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	154.5126603
Tetrahydrobiopterin|C00272	262.0921895	-1	[M+Na-2H]-	FNKQXYHWGSIFBK-RPDRRWSUSA-N	C9H15N5O3	C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	154.5811129
Tetrahydrobiopterin|C00272	286.1156895	-1	[M+HCOO]-	FNKQXYHWGSIFBK-RPDRRWSUSA-N	C9H15N5O3	C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	154.756874
5-Dehydro-D-fructose|C00273	177.0404381	-1	[M-H]-	AWQIYVPBMVSGCL-PHDIDXHHSA-N	C6H10O6	C(C(=O)[C@H]([C@@H](C(=O)CO)O)O)O	Monosaccharides	128.9928615
5-Dehydro-D-fructose|C00273	199.0224381	-1	[M+Na-2H]-	AWQIYVPBMVSGCL-PHDIDXHHSA-N	C6H10O6	C(C(=O)[C@H]([C@@H](C(=O)CO)O)O)O	Monosaccharides	130.2754566
5-Dehydro-D-fructose|C00273	223.0459381	-1	[M+HCOO]-	AWQIYVPBMVSGCL-PHDIDXHHSA-N	C6H10O6	C(C(=O)[C@H]([C@@H](C(=O)CO)O)O)O	Monosaccharides	131.7506233
D-Erythrose 4-phosphate|C00279	199.0012893	-1	[M-H]-	NGHMDNPXVRFFGS-IUYQGCFVSA-N	C4H9O7P	C([C@H]([C@H](C=O)O)O)OP(=O)(O)O	Monosaccharide phosphates	134.1567753
D-Erythrose 4-phosphate|C00279	220.9832893	-1	[M+Na-2H]-	NGHMDNPXVRFFGS-IUYQGCFVSA-N	C4H9O7P	C([C@H]([C@H](C=O)O)O)OP(=O)(O)O	Monosaccharide phosphates	135.6820647
D-Erythrose 4-phosphate|C00279	245.0067893	-1	[M+HCOO]-	NGHMDNPXVRFFGS-IUYQGCFVSA-N	C4H9O7P	C([C@H]([C@H](C=O)O)O)OP(=O)(O)O	Monosaccharide phosphates	137.4183084
Androstenedione|C00280	285.1859803	-1	[M-H]-	AEMFNILZOJDQLW-QAGGRKNESA-N	C19H26O2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	178.3589131
Androstenedione|C00280	307.1679803	-1	[M+Na-2H]-	AEMFNILZOJDQLW-QAGGRKNESA-N	C19H26O2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	178.3424751
Androstenedione|C00280	331.1914803	-1	[M+HCOO]-	AEMFNILZOJDQLW-QAGGRKNESA-N	C19H26O2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	178.4588904
EDTA|C00284	291.0833656	-1	[M-H]-	KCXVZYZYPLLWCC-UHFFFAOYSA-N	C10H16N2O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	Tetracarboxylic acids and derivatives	160.4214199
EDTA|C00284	313.0653656	-1	[M+Na-2H]-	KCXVZYZYPLLWCC-UHFFFAOYSA-N	C10H16N2O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	Tetracarboxylic acids and derivatives	160.7838185
EDTA|C00284	337.0888656	-1	[M+HCOO]-	KCXVZYZYPLLWCC-UHFFFAOYSA-N	C10H16N2O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	Tetracarboxylic acids and derivatives	161.2810328
dGTP|C00286	505.9884456	-1	[M-H]-	HAAZLUGHYHWQIW-KVQBGUIXSA-N	C10H16N5O13P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	190.1586932
dGTP|C00286	527.9704456	-1	[M+Na-2H]-	HAAZLUGHYHWQIW-KVQBGUIXSA-N	C10H16N5O13P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	190.3796057
dGTP|C00286	551.9939456	-1	[M+HCOO]-	HAAZLUGHYHWQIW-KVQBGUIXSA-N	C10H16N5O13P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	190.7645448
HCO3-|C00288	59.9852689	-1	[M-H]-	BVKZGUZCCUSVTD-UHFFFAOYSA-M	CHO3	C(=O)(O)[O-]	Organic carbonic acids	135.5279116
HCO3-|C00288	81.9672689	-1	[M+Na-2H]-	BVKZGUZCCUSVTD-UHFFFAOYSA-M	CHO3	C(=O)(O)[O-]	Organic carbonic acids	142.376377
HCO3-|C00288	105.9907689	-1	[M+HCOO]-	BVKZGUZCCUSVTD-UHFFFAOYSA-M	CHO3	C(=O)(O)[O-]	Organic carbonic acids	149.8656616
Aniline|C00292	92.05054928	-1	[M-H]-	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	C6H7N	C1=CC=C(C=C1)N	Aniline and substituted anilines	117.4563115
Aniline|C00292	114.0325493	-1	[M+Na-2H]-	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	C6H7N	C1=CC=C(C=C1)N	Aniline and substituted anilines	120.5465816
Aniline|C00292	138.0560493	-1	[M+HCOO]-	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	C6H7N	C1=CC=C(C=C1)N	Aniline and substituted anilines	123.9670778
Inosine|C00294	267.0734696	-1	[M-H]-	UGQMRVRMYYASKQ-KQYNXXCUSA-N	C10H12N4O5	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	158.4532116
Inosine|C00294	289.0554696	-1	[M+Na-2H]-	UGQMRVRMYYASKQ-KQYNXXCUSA-N	C10H12N4O5	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	157.9001509
Inosine|C00294	313.0789696	-1	[M+HCOO]-	UGQMRVRMYYASKQ-KQYNXXCUSA-N	C10H12N4O5	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	157.4024412
Orotate|C00295	155.0098066	-1	[M-H]-	PXQPEWDEAKTCGB-UHFFFAOYSA-N	C5H4N2O4	C1=C(NC(=O)NC1=O)C(=O)O	Pyrimidinecarboxylic acids	124.7764202
Orotate|C00295	176.9918066	-1	[M+Na-2H]-	PXQPEWDEAKTCGB-UHFFFAOYSA-N	C5H4N2O4	C1=C(NC(=O)NC1=O)C(=O)O	Pyrimidinecarboxylic acids	126.0479256
Orotate|C00295	201.0153066	-1	[M+HCOO]-	PXQPEWDEAKTCGB-UHFFFAOYSA-N	C5H4N2O4	C1=C(NC(=O)NC1=O)C(=O)O	Pyrimidinecarboxylic acids	127.4970683
Quinate|C00296	191.0560882	-1	[M-H]-	AAWZDTNXLSGCEK-LNVDRNJUSA-N	C7H12O6	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O	Quinic acids and derivatives	136.0426542
Quinate|C00296	213.0380882	-1	[M+Na-2H]-	AAWZDTNXLSGCEK-LNVDRNJUSA-N	C7H12O6	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O	Quinic acids and derivatives	136.8763576
Quinate|C00296	237.0615882	-1	[M+HCOO]-	AAWZDTNXLSGCEK-LNVDRNJUSA-N	C7H12O6	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O	Quinic acids and derivatives	137.8654305
Uridine|C00299	243.0622362	-1	[M-H]-	DRTQHJPVMGBUCF-XVFCMESISA-N	C9H12N2O6	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	Pyrimidine nucleosides	151.8583657
Uridine|C00299	265.0442362	-1	[M+Na-2H]-	DRTQHJPVMGBUCF-XVFCMESISA-N	C9H12N2O6	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	Pyrimidine nucleosides	151.8152445
Uridine|C00299	289.0677362	-1	[M+HCOO]-	DRTQHJPVMGBUCF-XVFCMESISA-N	C9H12N2O6	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	Pyrimidine nucleosides	151.8669292
Creatine|C00300	130.0621766	-1	[M-H]-	CVSVTCORWBXHQV-UHFFFAOYSA-N	C4H9N3O2	CN(CC(=O)O)C(=N)N	Alpha amino acids and derivatives	125.5637216
Creatine|C00300	152.0441766	-1	[M+Na-2H]-	CVSVTCORWBXHQV-UHFFFAOYSA-N	C4H9N3O2	CN(CC(=O)O)C(=N)N	Alpha amino acids and derivatives	128.4204513
Creatine|C00300	176.0676766	-1	[M+HCOO]-	CVSVTCORWBXHQV-UHFFFAOYSA-N	C4H9N3O2	CN(CC(=O)O)C(=N)N	Alpha amino acids and derivatives	131.5903145
ADP-ribose|C00301	558.0643739	-1	[M-H]-	SRNWOUGRCWSEMX-KEOHHSTQSA-N	C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O	Purine nucleotide sugars	205.2880537
ADP-ribose|C00301	580.0463739	-1	[M+Na-2H]-	SRNWOUGRCWSEMX-KEOHHSTQSA-N	C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O	Purine nucleotide sugars	205.9744999
ADP-ribose|C00301	604.0698739	-1	[M+HCOO]-	SRNWOUGRCWSEMX-KEOHHSTQSA-N	C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O	Purine nucleotide sugars	206.8738811
Bradykinin|C00306	1058.554099	-1	[M-H]-	QXZGBUJJYSLZLT-FDISYFBBSA-N	C50H73N15O11	C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	Oligopeptides	305.0591521
Bradykinin|C00306	1080.536099	-1	[M+Na-2H]-	QXZGBUJJYSLZLT-FDISYFBBSA-N	C50H73N15O11	C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	Oligopeptides	310.2548687
Bradykinin|C00306	1104.559599	-1	[M+HCOO]-	QXZGBUJJYSLZLT-FDISYFBBSA-N	C50H73N15O11	C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	Oligopeptides	315.9318817
CDP-choline|C00307	487.1000311	-1	[M-H]-	RZZPDXZPRHQOCG-OJAKKHQRSA-N	C14H26N4O11P2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	Pyrimidine ribonucleoside diphosphates	204.5566326
CDP-choline|C00307	509.0820311	-1	[M+Na-2H]-	RZZPDXZPRHQOCG-OJAKKHQRSA-N	C14H26N4O11P2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	Pyrimidine ribonucleoside diphosphates	205.5609515
CDP-choline|C00307	533.1055311	-1	[M+HCOO]-	RZZPDXZPRHQOCG-OJAKKHQRSA-N	C14H26N4O11P2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	Pyrimidine ribonucleoside diphosphates	206.7584642
Canavanine|C00308	175.0836403	-1	[M-H]-	FSBIGDSBMBYOPN-VKHMYHEASA-N	C5H12N4O3	C(CON=C(N)N)[C@@H](C(=O)O)N	L-alpha-amino acids	135.0414103
Canavanine|C00308	197.0656403	-1	[M+Na-2H]-	FSBIGDSBMBYOPN-VKHMYHEASA-N	C5H12N4O3	C(CON=C(N)N)[C@@H](C(=O)O)N	L-alpha-amino acids	136.6018184
Canavanine|C00308	221.0891403	-1	[M+HCOO]-	FSBIGDSBMBYOPN-VKHMYHEASA-N	C5H12N4O3	C(CON=C(N)N)[C@@H](C(=O)O)N	L-alpha-amino acids	138.3786409
D-Ribulose|C00309	149.0455235	-1	[M-H]-	LQXVFWRQNMEDEE-ZZKAVYKESA-N	C5H10O5	C1[C@H]([C@H](C(O1)(CO)O)O)O	Pentoses	124.7368334
D-Ribulose|C00309	171.0275235	-1	[M+Na-2H]-	LQXVFWRQNMEDEE-ZZKAVYKESA-N	C5H10O5	C1[C@H]([C@H](C(O1)(CO)O)O)O	Pentoses	126.4096324
D-Ribulose|C00309	195.0510235	-1	[M+HCOO]-	LQXVFWRQNMEDEE-ZZKAVYKESA-N	C5H10O5	C1[C@H]([C@H](C(O1)(CO)O)O)O	Pentoses	128.3000367
Isocitrate|C00311	191.0197027	-1	[M-H]-	ODBLHEXUDAPZAU-UHFFFAOYSA-N	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	132.7376313
Isocitrate|C00311	213.0017027	-1	[M+Na-2H]-	ODBLHEXUDAPZAU-UHFFFAOYSA-N	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	133.8762743
Isocitrate|C00311	237.0252027	-1	[M+HCOO]-	ODBLHEXUDAPZAU-UHFFFAOYSA-N	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	135.1934595
Oxalyl-CoA|C00313	838.0926531	-1	[M-H]-	QVXMZFTWJVBUHP-IBOSZNHHSA-N	C23H36N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(=O)O)O	Acyl CoAs	251.5271794
Oxalyl-CoA|C00313	860.0746531	-1	[M+Na-2H]-	QVXMZFTWJVBUHP-IBOSZNHHSA-N	C23H36N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(=O)O)O	Acyl CoAs	255.3019294
Oxalyl-CoA|C00313	884.0981531	-1	[M+HCOO]-	QVXMZFTWJVBUHP-IBOSZNHHSA-N	C23H36N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(=O)O)O	Acyl CoAs	259.5088422
Pyridoxine|C00314	168.0665933	-1	[M-H]-	LXNHXLLTXMVWPM-UHFFFAOYSA-N	C8H11NO3	CC1=NC=C(C(=C1O)CO)CO	Pyridoxines	134.5632292
Pyridoxine|C00314	190.0485933	-1	[M+Na-2H]-	LXNHXLLTXMVWPM-UHFFFAOYSA-N	C8H11NO3	CC1=NC=C(C(=C1O)CO)CO	Pyridoxines	135.7230261
Pyridoxine|C00314	214.0720933	-1	[M+HCOO]-	LXNHXLLTXMVWPM-UHFFFAOYSA-N	C8H11NO3	CC1=NC=C(C(=C1O)CO)CO	Pyridoxines	137.0665699
Spermidine|C00315	144.1505978	-1	[M-H]-	ATHGHQPFGPMSJY-UHFFFAOYSA-N	C7H19N3	C(CCNCCCN)CN	Dialkylamines	135.1758459
Spermidine|C00315	166.1325978	-1	[M+Na-2H]-	ATHGHQPFGPMSJY-UHFFFAOYSA-N	C7H19N3	C(CCNCCCN)CN	Dialkylamines	137.5609723
Spermidine|C00315	190.1560978	-1	[M+HCOO]-	ATHGHQPFGPMSJY-UHFFFAOYSA-N	C7H19N3	C(CCNCCCN)CN	Dialkylamines	140.2382292
Amylopectin|C00317	827.2673822	-1	[M-H]-	WMGFVAGNIYUEEP-WUYNJSITSA-N	C30H52O26	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)O)O	Oligosaccharides	249.7477881
Amylopectin|C00317	849.2493822	-1	[M+Na-2H]-	WMGFVAGNIYUEEP-WUYNJSITSA-N	C30H52O26	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)O)O	Oligosaccharides	252.6401788
Amylopectin|C00317	873.2728822	-1	[M+HCOO]-	WMGFVAGNIYUEEP-WUYNJSITSA-N	C30H52O26	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)O)O	Oligosaccharides	255.9446035
L-Carnitine|C00318	160.0978935	-1	[M-H]-	PHIQHXFUZVPYII-ZCFIWIBFSA-N	C7H15NO3	C[N+](C)(C)C[C@@H](CC(=O)[O-])O	Carnitines	142.8726367
L-Carnitine|C00318	182.0798935	-1	[M+Na-2H]-	PHIQHXFUZVPYII-ZCFIWIBFSA-N	C7H15NO3	C[N+](C)(C)C[C@@H](CC(=O)[O-])O	Carnitines	144.5678716
L-Carnitine|C00318	206.1033935	-1	[M+HCOO]-	PHIQHXFUZVPYII-ZCFIWIBFSA-N	C7H15NO3	C[N+](C)(C)C[C@@H](CC(=O)[O-])O	Carnitines	146.4738927
Sphingosine|C00319	298.2751297	-1	[M-H]-	WWUZIQQURGPMPG-KRWOKUGFSA-N	C18H37NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O	1,2-aminoalcohols	181.3936462
Sphingosine|C00319	320.2571297	-1	[M+Na-2H]-	WWUZIQQURGPMPG-KRWOKUGFSA-N	C18H37NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O	1,2-aminoalcohols	182.8063691
Sphingosine|C00319	344.2806297	-1	[M+HCOO]-	WWUZIQQURGPMPG-KRWOKUGFSA-N	C18H37NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O	1,2-aminoalcohols	184.5128154
Thiosulfate|C00320	111.9294109	-1	[M-H]-	DHCDFWKWKRSZHF-UHFFFAOYSA-M	HO3S2	OS(=O)(=S)[O-]	Non-metal thiosulfates	137.4239042
Thiosulfate|C00320	133.9114109	-1	[M+Na-2H]-	DHCDFWKWKRSZHF-UHFFFAOYSA-M	HO3S2	OS(=O)(=S)[O-]	Non-metal thiosulfates	143.0713286
Thiosulfate|C00320	157.9349109	-1	[M+HCOO]-	DHCDFWKWKRSZHF-UHFFFAOYSA-M	HO3S2	OS(=O)(=S)[O-]	Non-metal thiosulfates	149.2548102
2-Oxoadipate|C00322	159.0298734	-1	[M-H]-	FGSBNBBHOZHUBO-UHFFFAOYSA-N	C6H8O5	C(CC(=O)C(=O)O)CC(=O)O	Medium-chain keto acids and derivatives	130.3764319
2-Oxoadipate|C00322	181.0118734	-1	[M+Na-2H]-	FGSBNBBHOZHUBO-UHFFFAOYSA-N	C6H8O5	C(CC(=O)C(=O)O)CC(=O)O	Medium-chain keto acids and derivatives	132.1250423
2-Oxoadipate|C00322	205.0353734	-1	[M+HCOO]-	FGSBNBBHOZHUBO-UHFFFAOYSA-N	C6H8O5	C(CC(=O)C(=O)O)CC(=O)O	Medium-chain keto acids and derivatives	134.1042277
Caffeoyl-CoA|C00323	928.1396034	-1	[M-H]-	QHRGJMIMHCLHRG-ZSELIEHESA-N	C30H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O	2-enoyl CoAs	265.5179597
Caffeoyl-CoA|C00323	950.1216034	-1	[M+Na-2H]-	QHRGJMIMHCLHRG-ZSELIEHESA-N	C30H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O	2-enoyl CoAs	270.1946515
Caffeoyl-CoA|C00323	974.1451034	-1	[M+HCOO]-	QHRGJMIMHCLHRG-ZSELIEHESA-N	C30H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O	2-enoyl CoAs	275.3414469
Ferricyanide|C00324	210.9460815	-1	[M-H]-	YAGKRVSRTSUGEY-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	70.60627371
Ferricyanide|C00324	232.9280815	-1	[M+Na-2H]-	YAGKRVSRTSUGEY-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	73.53133711
Ferricyanide|C00324	256.9515815	-1	[M+HCOO]-	YAGKRVSRTSUGEY-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	76.75424801
GDP-L-fucose|C00325	588.0749386	-1	[M-H]-	LQEBEXMHBLQMDB-JGQUBWHWSA-N	C16H25N5O15P2	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O	Purine nucleotide sugars	212.8009891
GDP-L-fucose|C00325	610.0569386	-1	[M+Na-2H]-	LQEBEXMHBLQMDB-JGQUBWHWSA-N	C16H25N5O15P2	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O	Purine nucleotide sugars	213.808364
GDP-L-fucose|C00325	634.0804386	-1	[M+HCOO]-	LQEBEXMHBLQMDB-JGQUBWHWSA-N	C16H25N5O15P2	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O	Purine nucleotide sugars	215.0597904
L-Citrulline|C00327	174.0883914	-1	[M-H]-	RHGKLRLOHDJJDR-BYPYZUCNSA-N	C6H13N3O3	C(C[C@@H](C(=O)O)N)CNC(=O)N	L-alpha-amino acids	135.3693852
L-Citrulline|C00327	196.0703914	-1	[M+Na-2H]-	RHGKLRLOHDJJDR-BYPYZUCNSA-N	C6H13N3O3	C(C[C@@H](C(=O)O)N)CNC(=O)N	L-alpha-amino acids	136.881315
L-Citrulline|C00327	220.0938914	-1	[M+HCOO]-	RHGKLRLOHDJJDR-BYPYZUCNSA-N	C6H13N3O3	C(C[C@@H](C(=O)O)N)CNC(=O)N	L-alpha-amino acids	138.6086263
L-Kynurenine|C00328	207.0774923	-1	[M-H]-	YGPSJZOEDVAXAB-QMMMGPOBSA-N	C10H12N2O3	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	144.9255966
L-Kynurenine|C00328	229.0594923	-1	[M+Na-2H]-	YGPSJZOEDVAXAB-QMMMGPOBSA-N	C10H12N2O3	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	145.4133347
L-Kynurenine|C00328	253.0829923	-1	[M+HCOO]-	YGPSJZOEDVAXAB-QMMMGPOBSA-N	C10H12N2O3	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	146.0422716
D-Glucosamine|C00329	178.0720726	-1	[M-H]-	MSWZFWKMSRAUBD-IVMDWMLBSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O	Hexoses	132.0311709
D-Glucosamine|C00329	200.0540726	-1	[M+Na-2H]-	MSWZFWKMSRAUBD-IVMDWMLBSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O	Hexoses	133.0322189
D-Glucosamine|C00329	224.0775726	-1	[M+HCOO]-	MSWZFWKMSRAUBD-IVMDWMLBSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O	Hexoses	134.2028881
Deoxyguanosine|C00330	266.089454	-1	[M-H]-	YKBGVTZYEHREMT-KVQBGUIXSA-N	C10H13N5O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O	Purine 2'-deoxyribonucleosides	159.387519
Deoxyguanosine|C00330	288.071454	-1	[M+Na-2H]-	YKBGVTZYEHREMT-KVQBGUIXSA-N	C10H13N5O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O	Purine 2'-deoxyribonucleosides	158.8956521
Deoxyguanosine|C00330	312.094954	-1	[M+HCOO]-	YKBGVTZYEHREMT-KVQBGUIXSA-N	C10H13N5O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O	Purine 2'-deoxyribonucleosides	158.4654978
Indolepyruvate|C00331	202.0509432	-1	[M-H]-	RSTKLPZEZYGQPY-UHFFFAOYSA-N	C11H9NO3	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	144.1957521
Indolepyruvate|C00331	224.0329432	-1	[M+Na-2H]-	RSTKLPZEZYGQPY-UHFFFAOYSA-N	C11H9NO3	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	144.206274
Indolepyruvate|C00331	248.0564432	-1	[M+HCOO]-	RSTKLPZEZYGQPY-UHFFFAOYSA-N	C11H9NO3	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	144.3127382
Acetoacetyl-CoA|C00332	850.1290386	-1	[M-H]-	OJFDKHTZOUZBOS-CITAKDKDSA-N	C25H40N7O18P3S	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	254.4865199
Acetoacetyl-CoA|C00332	872.1110386	-1	[M+Na-2H]-	OJFDKHTZOUZBOS-CITAKDKDSA-N	C25H40N7O18P3S	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	258.5624048
Acetoacetyl-CoA|C00332	896.1345386	-1	[M+HCOO]-	OJFDKHTZOUZBOS-CITAKDKDSA-N	C25H40N7O18P3S	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	263.0889297
4-Aminobutanoate|C00334	102.0560286	-1	[M-H]-	BTCSSZJGUNDROE-UHFFFAOYSA-N	C4H9NO2	C(CC(=O)O)CN	Gamma amino acids and derivatives	124.8041472
4-Aminobutanoate|C00334	124.0380286	-1	[M+Na-2H]-	BTCSSZJGUNDROE-UHFFFAOYSA-N	C4H9NO2	C(CC(=O)O)CN	Gamma amino acids and derivatives	128.6500033
4-Aminobutanoate|C00334	148.0615286	-1	[M+HCOO]-	BTCSSZJGUNDROE-UHFFFAOYSA-N	C4H9NO2	C(CC(=O)O)CN	Gamma amino acids and derivatives	132.8953311
(S)-Dihydroorotate|C00337	157.0254567	-1	[M-H]-	UFIVEPVSAGBUSI-REOHCLBHSA-N	C5H6N2O4	C1[C@H](NC(=O)NC1=O)C(=O)O	Alpha amino acids and derivatives	126.045648
(S)-Dihydroorotate|C00337	179.0074567	-1	[M+Na-2H]-	UFIVEPVSAGBUSI-REOHCLBHSA-N	C5H6N2O4	C1[C@H](NC(=O)NC1=O)C(=O)O	Alpha amino acids and derivatives	127.3474036
(S)-Dihydroorotate|C00337	203.0309567	-1	[M+HCOO]-	UFIVEPVSAGBUSI-REOHCLBHSA-N	C5H6N2O4	C1[C@H](NC(=O)NC1=O)C(=O)O	Alpha amino acids and derivatives	128.8312819
Geranyl diphosphate|C00341	313.0611264	-1	[M-H]-	GVVPGTZRZFNKDS-JXMROGBWSA-N	C10H20O7P2	CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C	Isoprenoid phosphates	167.0135664
Geranyl diphosphate|C00341	335.0431264	-1	[M+Na-2H]-	GVVPGTZRZFNKDS-JXMROGBWSA-N	C10H20O7P2	CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C	Isoprenoid phosphates	167.897054
Geranyl diphosphate|C00341	359.0666264	-1	[M+HCOO]-	GVVPGTZRZFNKDS-JXMROGBWSA-N	C10H20O7P2	CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C	Isoprenoid phosphates	168.9849899
6-Phospho-D-gluconate|C00345	275.0173334	-1	[M-H]-	BIRSGZKFKXLSJQ-SQOUGZDYSA-N	C6H13O10P	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	149.4516652
6-Phospho-D-gluconate|C00345	296.9993334	-1	[M+Na-2H]-	BIRSGZKFKXLSJQ-SQOUGZDYSA-N	C6H13O10P	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	149.8927668
6-Phospho-D-gluconate|C00345	321.0228334	-1	[M+HCOO]-	BIRSGZKFKXLSJQ-SQOUGZDYSA-N	C6H13O10P	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	150.4753094
Ethanolamine phosphate|C00346	140.0117944	-1	[M-H]-	SUHOOTKUPISOBE-UHFFFAOYSA-N	C2H8NO4P	C(COP(=O)(O)O)N	Phosphoethanolamines	127.3610588
Ethanolamine phosphate|C00346	161.9937944	-1	[M+Na-2H]-	SUHOOTKUPISOBE-UHFFFAOYSA-N	C2H8NO4P	C(COP(=O)(O)O)N	Phosphoethanolamines	130.6977504
Ethanolamine phosphate|C00346	186.0172944	-1	[M+HCOO]-	SUHOOTKUPISOBE-UHFFFAOYSA-N	C2H8NO4P	C(COP(=O)(O)O)N	Phosphoethanolamines	134.3865275
all-trans-Undecaprenyl phosphate|C00348	845.6581987	-1	[M-H]-	UFPHFKCTOZIAFY-RDQGWRCRSA-N	C55H91O4P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol monophosphates	256.1732282
all-trans-Undecaprenyl phosphate|C00348	867.6401987	-1	[M+Na-2H]-	UFPHFKCTOZIAFY-RDQGWRCRSA-N	C55H91O4P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol monophosphates	258.2182409
all-trans-Undecaprenyl phosphate|C00348	891.6636987	-1	[M+HCOO]-	UFPHFKCTOZIAFY-RDQGWRCRSA-N	C55H91O4P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol monophosphates	260.5050788
2-Methyl-3-oxopropanoate|C00349	101.0243941	-1	[M-H]-	VOKUMXABRRXHAR-UHFFFAOYSA-N	C4H6O3	CC(C=O)C(=O)O	1,3-dicarbonyl compounds	122.9992306
2-Methyl-3-oxopropanoate|C00349	123.0063941	-1	[M+Na-2H]-	VOKUMXABRRXHAR-UHFFFAOYSA-N	C4H6O3	CC(C=O)C(=O)O	1,3-dicarbonyl compounds	126.887013
2-Methyl-3-oxopropanoate|C00349	147.0298941	-1	[M+HCOO]-	VOKUMXABRRXHAR-UHFFFAOYSA-N	C4H6O3	CC(C=O)C(=O)O	1,3-dicarbonyl compounds	131.1726042
D-Glucosamine 6-phosphate|C00352	258.0384032	-1	[M-H]-	XHMJOUIAFHJHBW-IVMDWMLBSA-N	C6H14NO8P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O	Hexose phosphates	147.7582167
D-Glucosamine 6-phosphate|C00352	280.0204032	-1	[M+Na-2H]-	XHMJOUIAFHJHBW-IVMDWMLBSA-N	C6H14NO8P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O	Hexose phosphates	148.076407
D-Glucosamine 6-phosphate|C00352	304.0439032	-1	[M+HCOO]-	XHMJOUIAFHJHBW-IVMDWMLBSA-N	C6H14NO8P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O	Hexose phosphates	148.5221798
Geranylgeranyl diphosphate|C00353	449.186327	-1	[M-H]-	OINNEUNVOZHBOX-QIRCYJPOSA-N	C20H36O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C	Acyclic diterpenoids	206.6889771
Geranylgeranyl diphosphate|C00353	471.168327	-1	[M+Na-2H]-	OINNEUNVOZHBOX-QIRCYJPOSA-N	C20H36O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C	Acyclic diterpenoids	208.7211008
Geranylgeranyl diphosphate|C00353	495.191827	-1	[M+HCOO]-	OINNEUNVOZHBOX-QIRCYJPOSA-N	C20H36O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C	Acyclic diterpenoids	211.1106575
D-Fructose 1,6-bisphosphate|C00354	338.9887493	-1	[M-H]-	RNBGYGVWRKECFJ-VRPWFDPXSA-N	C6H14O12P2	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O	Hexose phosphates	160.4400598
D-Fructose 1,6-bisphosphate|C00354	360.9707493	-1	[M+Na-2H]-	RNBGYGVWRKECFJ-VRPWFDPXSA-N	C6H14O12P2	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O	Hexose phosphates	160.5424023
D-Fructose 1,6-bisphosphate|C00354	384.9942493	-1	[M+HCOO]-	RNBGYGVWRKECFJ-VRPWFDPXSA-N	C6H14O12P2	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O	Hexose phosphates	160.7704618
3,4-Dihydroxy-L-phenylalanine|C00355	196.0615079	-1	[M-H]-	WTDRDQBEARUVNC-LURJTMIESA-N	C9H11NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Tyrosine and derivatives	141.1849616
3,4-Dihydroxy-L-phenylalanine|C00355	218.0435079	-1	[M+Na-2H]-	WTDRDQBEARUVNC-LURJTMIESA-N	C9H11NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Tyrosine and derivatives	141.8335143
3,4-Dihydroxy-L-phenylalanine|C00355	242.0670079	-1	[M+HCOO]-	WTDRDQBEARUVNC-LURJTMIESA-N	C9H11NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Tyrosine and derivatives	142.6310751
(S)-3-Hydroxy-3-methylglutaryl-CoA|C00356	910.150168	-1	[M-H]-	CABVTRNMFUVUDM-VRHQGPGLSA-N	C27H44N7O20P3S	C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxy-3-alkylglutaryl CoAs	265.7277183
(S)-3-Hydroxy-3-methylglutaryl-CoA|C00356	932.132168	-1	[M+Na-2H]-	CABVTRNMFUVUDM-VRHQGPGLSA-N	C27H44N7O20P3S	C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxy-3-alkylglutaryl CoAs	270.1910943
(S)-3-Hydroxy-3-methylglutaryl-CoA|C00356	956.155668	-1	[M+HCOO]-	CABVTRNMFUVUDM-VRHQGPGLSA-N	C27H44N7O20P3S	C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxy-3-alkylglutaryl CoAs	275.1161955
N-Acetyl-D-glucosamine 6-phosphate|C00357	300.0489679	-1	[M-H]-	BRGMHAYQAZFZDJ-RTRLPJTCSA-N	C8H16NO9P	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Acylaminosugars	160.0454824
N-Acetyl-D-glucosamine 6-phosphate|C00357	322.0309679	-1	[M+Na-2H]-	BRGMHAYQAZFZDJ-RTRLPJTCSA-N	C8H16NO9P	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Acylaminosugars	160.2047748
N-Acetyl-D-glucosamine 6-phosphate|C00357	346.0544679	-1	[M+HCOO]-	BRGMHAYQAZFZDJ-RTRLPJTCSA-N	C8H16NO9P	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Acylaminosugars	160.4916139
dAMP|C00360	330.0608699	-1	[M-H]-	KHWCHTKSEGGWEX-RRKCRQDMSA-N	C10H14N5O6P	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O	Purine 2'-deoxyribonucleoside monophosphates	168.2815969
dAMP|C00360	352.0428699	-1	[M+Na-2H]-	KHWCHTKSEGGWEX-RRKCRQDMSA-N	C10H14N5O6P	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O	Purine 2'-deoxyribonucleoside monophosphates	167.8821748
dAMP|C00360	376.0663699	-1	[M+HCOO]-	KHWCHTKSEGGWEX-RRKCRQDMSA-N	C10H14N5O6P	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O	Purine 2'-deoxyribonucleoside monophosphates	167.5668891
dGDP|C00361	426.0221151	-1	[M-H]-	CIKGWCTVFSRMJU-KVQBGUIXSA-N	C10H15N5O10P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	180.3847188
dGDP|C00361	448.0041151	-1	[M+Na-2H]-	CIKGWCTVFSRMJU-KVQBGUIXSA-N	C10H15N5O10P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	180.2015363
dGDP|C00361	472.0276151	-1	[M+HCOO]-	CIKGWCTVFSRMJU-KVQBGUIXSA-N	C10H15N5O10P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	180.1377401
dGMP|C00362	346.0557845	-1	[M-H]-	LTFMZDNNPPEQNG-KVQBGUIXSA-N	C10H14N5O7P	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O	Purine 2'-deoxyribonucleoside monophosphates	170.380721
dGMP|C00362	368.0377845	-1	[M+Na-2H]-	LTFMZDNNPPEQNG-KVQBGUIXSA-N	C10H14N5O7P	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O	Purine 2'-deoxyribonucleoside monophosphates	169.9509677
dGMP|C00362	392.0612845	-1	[M+HCOO]-	LTFMZDNNPPEQNG-KVQBGUIXSA-N	C10H14N5O7P	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O	Purine 2'-deoxyribonucleoside monophosphates	169.6053554
dTDP|C00363	401.0156327	-1	[M-H]-	UJLXYODCHAELLY-XLPZGREQSA-N	C10H16N2O11P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside diphosphates	176.8414858
dTDP|C00363	422.9976327	-1	[M+Na-2H]-	UJLXYODCHAELLY-XLPZGREQSA-N	C10H16N2O11P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside diphosphates	177.0074269
dTDP|C00363	447.0211327	-1	[M+HCOO]-	UJLXYODCHAELLY-XLPZGREQSA-N	C10H16N2O11P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside diphosphates	177.3200607
dTMP|C00364	321.0493022	-1	[M-H]-	GYOZYWVXFNDGLU-XLPZGREQSA-N	C10H15N2O8P	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	166.1191215
dTMP|C00364	343.0313022	-1	[M+Na-2H]-	GYOZYWVXFNDGLU-XLPZGREQSA-N	C10H15N2O8P	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	166.1197106
dTMP|C00364	367.0548022	-1	[M+HCOO]-	GYOZYWVXFNDGLU-XLPZGREQSA-N	C10H15N2O8P	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	166.2384087
dUMP|C00365	307.0336521	-1	[M-H]-	JSRLJPSBLDHEIO-SHYZEUOFSA-N	C9H13N2O8P	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	161.7854322
dUMP|C00365	329.0156521	-1	[M+Na-2H]-	JSRLJPSBLDHEIO-SHYZEUOFSA-N	C9H13N2O8P	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	161.6847112
dUMP|C00365	353.0391521	-1	[M+HCOO]-	JSRLJPSBLDHEIO-SHYZEUOFSA-N	C9H13N2O8P	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	161.6883692
Urate|C00366	167.02104	-1	[M-H]-	LEHOTFFKMJEONL-UHFFFAOYSA-N	C5H4N4O3	C12=C(NC(=O)N1)NC(=O)NC2=O	Xanthines	129.7524843
Urate|C00366	189.00304	-1	[M+Na-2H]-	LEHOTFFKMJEONL-UHFFFAOYSA-N	C5H4N4O3	C12=C(NC(=O)N1)NC(=O)NC2=O	Xanthines	130.3559228
Urate|C00366	213.02654	-1	[M+HCOO]-	LEHOTFFKMJEONL-UHFFFAOYSA-N	C5H4N4O3	C12=C(NC(=O)N1)NC(=O)NC2=O	Xanthines	131.0797821
Sterol|C00370	247.2067157	-1	[M-H]-	FPXSXMFOYWRHDX-UHFFFAOYSA-N	C17H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)O	3-beta-hydroxysteroids	170.580025
Sterol|C00370	269.1887157	-1	[M+Na-2H]-	FPXSXMFOYWRHDX-UHFFFAOYSA-N	C17H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)O	3-beta-hydroxysteroids	170.5815199
Sterol|C00370	293.2122157	-1	[M+HCOO]-	FPXSXMFOYWRHDX-UHFFFAOYSA-N	C17H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)O	3-beta-hydroxysteroids	170.709421
Zeatin|C00371	218.1047101	-1	[M-H]-	UZKQTCBAMSWPJD-FARCUNLSSA-N	C10H13N5O	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO	6-alkylaminopurines	151.2691013
Zeatin|C00371	240.0867101	-1	[M+Na-2H]-	UZKQTCBAMSWPJD-FARCUNLSSA-N	C10H13N5O	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO	6-alkylaminopurines	151.4601623
Zeatin|C00371	264.1102101	-1	[M+HCOO]-	UZKQTCBAMSWPJD-FARCUNLSSA-N	C10H13N5O	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO	6-alkylaminopurines	151.7623188
Retinal|C00376	283.2067157	-1	[M-H]-	NCYCYZXNIZJOKI-OVSJKPMPSA-N	C20H28O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	178.2946728
Retinal|C00376	305.1887157	-1	[M+Na-2H]-	NCYCYZXNIZJOKI-OVSJKPMPSA-N	C20H28O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	178.877606
Retinal|C00376	329.2122157	-1	[M+HCOO]-	NCYCYZXNIZJOKI-OVSJKPMPSA-N	C20H28O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	179.6598439
Thiamine|C00378	264.1050073	-1	[M-H]-	JZRWCGZRTZMZEH-UHFFFAOYSA-N	C12H17N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	Thiamines	163.8682397
Thiamine|C00378	286.0870073	-1	[M+Na-2H]-	JZRWCGZRTZMZEH-UHFFFAOYSA-N	C12H17N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	Thiamines	164.0941745
Thiamine|C00378	310.1105073	-1	[M+HCOO]-	JZRWCGZRTZMZEH-UHFFFAOYSA-N	C12H17N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	Thiamines	164.4524422
Xylitol|C00379	151.0611736	-1	[M-H]-	HEBKCHPVOIAQTA-NGQZWQHPSA-N	C5H12O5	C([C@H](C([C@H](CO)O)O)O)O	Sugar alcohols	126.7950934
Xylitol|C00379	173.0431736	-1	[M+Na-2H]-	HEBKCHPVOIAQTA-NGQZWQHPSA-N	C5H12O5	C([C@H](C([C@H](CO)O)O)O)O	Sugar alcohols	128.9848349
Xylitol|C00379	197.0666736	-1	[M+HCOO]-	HEBKCHPVOIAQTA-NGQZWQHPSA-N	C5H12O5	C([C@H](C([C@H](CO)O)O)O)O	Sugar alcohols	131.4402856
Cytosine|C00380	110.0359618	-1	[M-H]-	OPTASPLRGRRNAP-UHFFFAOYSA-N	C4H5N3O	C1=C(NC(=O)N=C1)N	Pyrimidones	118.0605583
Cytosine|C00380	132.0179618	-1	[M+Na-2H]-	OPTASPLRGRRNAP-UHFFFAOYSA-N	C4H5N3O	C1=C(NC(=O)N=C1)N	Pyrimidones	120.6390234
Cytosine|C00380	156.0414618	-1	[M+HCOO]-	OPTASPLRGRRNAP-UHFFFAOYSA-N	C4H5N3O	C1=C(NC(=O)N=C1)N	Pyrimidones	123.5006859
Malonate|C00383	103.0036586	-1	[M-H]-	OFOBLEOULBTSOW-UHFFFAOYSA-N	C3H4O4	C(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	120.8824822
Malonate|C00383	124.9856586	-1	[M+Na-2H]-	OFOBLEOULBTSOW-UHFFFAOYSA-N	C3H4O4	C(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	124.7070672
Malonate|C00383	149.0091586	-1	[M+HCOO]-	OFOBLEOULBTSOW-UHFFFAOYSA-N	C3H4O4	C(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	128.9213498
Xanthine|C00385	151.0261254	-1	[M-H]-	LRFVTYWOQMYALW-UHFFFAOYSA-N	C5H4N4O2	C1=NC2=C(N1)C(=O)NC(=O)N2	Xanthines	125.6820425
Xanthine|C00385	173.0081254	-1	[M+Na-2H]-	LRFVTYWOQMYALW-UHFFFAOYSA-N	C5H4N4O2	C1=NC2=C(N1)C(=O)NC(=O)N2	Xanthines	126.5664288
Xanthine|C00385	197.0316254	-1	[M+HCOO]-	LRFVTYWOQMYALW-UHFFFAOYSA-N	C5H4N4O2	C1=NC2=C(N1)C(=O)NC(=O)N2	Xanthines	127.5920413
Carnosine|C00386	225.0992904	-1	[M-H]-	CQOVPNPJLQNMDC-ZETCQYMHSA-N	C9H14N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	149.8669213
Carnosine|C00386	247.0812904	-1	[M+Na-2H]-	CQOVPNPJLQNMDC-ZETCQYMHSA-N	C9H14N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	150.2634976
Carnosine|C00386	271.1047904	-1	[M+HCOO]-	CQOVPNPJLQNMDC-ZETCQYMHSA-N	C9H14N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	150.7919122
Guanosine|C00387	282.0843686	-1	[M-H]-	NYHBQMYGNKIUIF-UUOKFMHZSA-N	C10H13N5O5	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N	Purine nucleosides	161.5378727
Guanosine|C00387	304.0663686	-1	[M+Na-2H]-	NYHBQMYGNKIUIF-UUOKFMHZSA-N	C10H13N5O5	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N	Purine nucleosides	160.962846
Guanosine|C00387	328.0898686	-1	[M+HCOO]-	NYHBQMYGNKIUIF-UUOKFMHZSA-N	C10H13N5O5	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N	Purine nucleosides	160.4450444
Histamine|C00388	110.0723474	-1	[M-H]-	NTYJJOPFIAHURM-UHFFFAOYSA-N	C5H9N3	C1=C(NC=N1)CCN	2-arylethylamines	121.8095791
Histamine|C00388	132.0543474	-1	[M+Na-2H]-	NTYJJOPFIAHURM-UHFFFAOYSA-N	C5H9N3	C1=C(NC=N1)CCN	2-arylethylamines	124.4021117
Histamine|C00388	156.0778474	-1	[M+HCOO]-	NTYJJOPFIAHURM-UHFFFAOYSA-N	C5H9N3	C1=C(NC=N1)CCN	2-arylethylamines	127.2861319
Quercetin|C00389	301.0353527	-1	[M-H]-	REFJWTPEDVJJIY-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	Flavonols	166.0397546
Quercetin|C00389	323.0173527	-1	[M+Na-2H]-	REFJWTPEDVJJIY-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	Flavonols	165.3322828
Quercetin|C00389	347.0408527	-1	[M+HCOO]-	REFJWTPEDVJJIY-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	Flavonols	164.6893496
Mannitol|C00392	181.0717383	-1	[M-H]-	FBPFZTCFMRRESA-KVTDHHQDSA-N	C6H14O6	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	Sugar alcohols	132.9250301
Mannitol|C00392	203.0537383	-1	[M+Na-2H]-	FBPFZTCFMRRESA-KVTDHHQDSA-N	C6H14O6	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	Sugar alcohols	134.3612097
Mannitol|C00392	227.0772383	-1	[M+HCOO]-	FBPFZTCFMRRESA-KVTDHHQDSA-N	C6H14O6	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	Sugar alcohols	136.0072653
Pyrimidine|C00396	79.03014816	-1	[M-H]-	CZPWVGJYEJSRLH-UHFFFAOYSA-N	C4H4N2	C1=CN=CN=C1	Pyrimidines and pyrimidine derivatives	115.1965545
Pyrimidine|C00396	101.0121482	-1	[M+Na-2H]-	CZPWVGJYEJSRLH-UHFFFAOYSA-N	C4H4N2	C1=CN=CN=C1	Pyrimidines and pyrimidine derivatives	118.9490136
Pyrimidine|C00396	125.0356482	-1	[M+HCOO]-	CZPWVGJYEJSRLH-UHFFFAOYSA-N	C4H4N2	C1=CN=CN=C1	Pyrimidines and pyrimidine derivatives	123.0827204
Tobramycin|C00397	466.2518281	-1	[M-H]-	NLVFBUXFDBBNBW-PBSUHMDJSA-N	C18H37N5O9	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N	4,6-disubstituted 2-deoxystreptamines	199.5956099
Tobramycin|C00397	488.2338281	-1	[M+Na-2H]-	NLVFBUXFDBBNBW-PBSUHMDJSA-N	C18H37N5O9	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N	4,6-disubstituted 2-deoxystreptamines	198.9958324
Tobramycin|C00397	512.2573281	-1	[M+HCOO]-	NLVFBUXFDBBNBW-PBSUHMDJSA-N	C18H37N5O9	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N	4,6-disubstituted 2-deoxystreptamines	198.5063484
Tryptamine|C00398	159.0927485	-1	[M-H]-	APJYDQYYACXCRM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C(=CN2)CCN	Tryptamines and derivatives	137.0874219
Tryptamine|C00398	181.0747485	-1	[M+Na-2H]-	APJYDQYYACXCRM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C(=CN2)CCN	Tryptamines and derivatives	137.7770797
Tryptamine|C00398	205.0982485	-1	[M+HCOO]-	APJYDQYYACXCRM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C(=CN2)CCN	Tryptamines and derivatives	138.6126086
(-)-Menthol|C00400	155.1441154	-1	[M-H]-	NOOLISFMXDJSKH-KXUCPTDWSA-N	C10H20O	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C	Menthane monoterpenoids	141.2787018
(-)-Menthol|C00400	177.1261154	-1	[M+Na-2H]-	NOOLISFMXDJSKH-KXUCPTDWSA-N	C10H20O	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C	Menthane monoterpenoids	142.9948685
(-)-Menthol|C00400	201.1496154	-1	[M+HCOO]-	NOOLISFMXDJSKH-KXUCPTDWSA-N	C10H20O	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C	Menthane monoterpenoids	144.9532443
Feruloyl-CoA|C00406	942.1552534	-1	[M-H]-	GBXZVJQQDAJGSO-NBXNMEGSSA-N	C31H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O	2-enoyl CoAs	268.4962286
Feruloyl-CoA|C00406	964.1372534	-1	[M+Na-2H]-	GBXZVJQQDAJGSO-NBXNMEGSSA-N	C31H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O	2-enoyl CoAs	273.3115042
Feruloyl-CoA|C00406	988.1607534	-1	[M+HCOO]-	GBXZVJQQDAJGSO-NBXNMEGSSA-N	C31H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O	2-enoyl CoAs	278.6015966
L-Isoleucine|C00407	130.0873288	-1	[M-H]-	AGPKZVBTJJNPAG-WHFBIAKZSA-N	C6H13NO2	CC[C@H](C)[C@@H](C(=O)O)N	Isoleucine and derivatives	129.0581635
L-Isoleucine|C00407	152.0693288	-1	[M+Na-2H]-	AGPKZVBTJJNPAG-WHFBIAKZSA-N	C6H13NO2	CC[C@H](C)[C@@H](C(=O)O)N	Isoleucine and derivatives	131.8566836
L-Isoleucine|C00407	176.0928288	-1	[M+HCOO]-	AGPKZVBTJJNPAG-WHFBIAKZSA-N	C6H13NO2	CC[C@H](C)[C@@H](C(=O)O)N	Isoleucine and derivatives	134.9737613
L-Pipecolate|C00408	128.0716787	-1	[M-H]-	HXEACLLIILLPRG-YFKPBYRVSA-N	C6H11NO2	C1CCN[C@@H](C1)C(=O)O	Alpha amino acids	125.3095984
L-Pipecolate|C00408	150.0536787	-1	[M+Na-2H]-	HXEACLLIILLPRG-YFKPBYRVSA-N	C6H11NO2	C1CCN[C@@H](C1)C(=O)O	Alpha amino acids	127.3680952
L-Pipecolate|C00408	174.0771787	-1	[M+HCOO]-	HXEACLLIILLPRG-YFKPBYRVSA-N	C6H11NO2	C1CCN[C@@H](C1)C(=O)O	Alpha amino acids	129.6793333
Progesterone|C00410	313.2172804	-1	[M-H]-	RJKFOVLPORLFTN-LEKSSAKUSA-N	C21H30O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Gluco/mineralocorticoids, progestogins and derivatives	186.9717785
Progesterone|C00410	335.1992804	-1	[M+Na-2H]-	RJKFOVLPORLFTN-LEKSSAKUSA-N	C21H30O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Gluco/mineralocorticoids, progestogins and derivatives	187.287363
Progesterone|C00410	359.2227804	-1	[M+HCOO]-	RJKFOVLPORLFTN-LEKSSAKUSA-N	C21H30O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Gluco/mineralocorticoids, progestogins and derivatives	187.7789209
Sinapoyl-CoA|C00411	972.1658181	-1	[M-H]-	RBFUWESMWRUGFY-GSNIOFLCSA-N	C32H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O	2-enoyl CoAs	274.3337437
Sinapoyl-CoA|C00411	994.1478181	-1	[M+Na-2H]-	RBFUWESMWRUGFY-GSNIOFLCSA-N	C32H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O	2-enoyl CoAs	279.2883297
Sinapoyl-CoA|C00411	1018.171318	-1	[M+HCOO]-	RBFUWESMWRUGFY-GSNIOFLCSA-N	C32H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O	2-enoyl CoAs	284.717088
Stearoyl-CoA|C00412	1032.368875	-1	[M-H]-	SIARJEKBADXQJG-LFZQUHGESA-N	C39H70N7O17P3S	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	298.2475885
Stearoyl-CoA|C00412	1054.350875	-1	[M+Na-2H]-	SIARJEKBADXQJG-LFZQUHGESA-N	C39H70N7O17P3S	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	304.0229003
Stearoyl-CoA|C00412	1078.374375	-1	[M+HCOO]-	SIARJEKBADXQJG-LFZQUHGESA-N	C39H70N7O17P3S	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	310.3130733
Streptomycin|C00413	580.25837	-1	[M-H]-	UCSJYZPVAKXKNQ-HZYVHMACSA-N	C21H39N7O12	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O	Aminocyclitol glycosides	229.7697871
Streptomycin|C00413	602.24037	-1	[M+Na-2H]-	UCSJYZPVAKXKNQ-HZYVHMACSA-N	C21H39N7O12	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O	Aminocyclitol glycosides	230.9077819
Streptomycin|C00413	626.26387	-1	[M+HCOO]-	UCSJYZPVAKXKNQ-HZYVHMACSA-N	C21H39N7O12	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O	Aminocyclitol glycosides	232.3098068
Cyclohexanone|C00414	97.06586502	-1	[M-H]-	JHIVVAPYMSGYDF-UHFFFAOYSA-N	C6H10O	C1CCC(=O)CC1	Cyclic ketones	121.9311164
Cyclohexanone|C00414	119.047865	-1	[M+Na-2H]-	JHIVVAPYMSGYDF-UHFFFAOYSA-N	C6H10O	C1CCC(=O)CC1	Cyclic ketones	125.0731997
Cyclohexanone|C00414	143.071365	-1	[M+HCOO]-	JHIVVAPYMSGYDF-UHFFFAOYSA-N	C6H10O	C1CCC(=O)CC1	Cyclic ketones	128.5533504
Dihydrofolate|C00415	442.1480316	-1	[M-H]-	OZRNSSUDZOLUSN-LBPRGKRZSA-N	C19H21N7O6	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	195.6046937
Dihydrofolate|C00415	464.1300316	-1	[M+Na-2H]-	OZRNSSUDZOLUSN-LBPRGKRZSA-N	C19H21N7O6	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	196.0800959
Dihydrofolate|C00415	488.1535316	-1	[M+HCOO]-	OZRNSSUDZOLUSN-LBPRGKRZSA-N	C19H21N7O6	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	196.7454315
cis-Aconitate|C00417	173.009138	-1	[M-H]-	GTZCVFVGUGFEME-IWQZZHSRSA-N	C6H6O6	C(/C(=C/C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	129.6078048
cis-Aconitate|C00417	194.991138	-1	[M+Na-2H]-	GTZCVFVGUGFEME-IWQZZHSRSA-N	C6H6O6	C(/C(=C/C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	131.0220936
cis-Aconitate|C00417	219.014638	-1	[M+HCOO]-	GTZCVFVGUGFEME-IWQZZHSRSA-N	C6H6O6	C(/C(=C/C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	132.6347176
(R)-Mevalonate|C00418	147.066259	-1	[M-H]-	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	C6H12O4	C[C@@](CCO)(CC(=O)O)O	Hydroxy fatty acids	130.3485636
(R)-Mevalonate|C00418	169.048259	-1	[M+Na-2H]-	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	C6H12O4	C[C@@](CCO)(CC(=O)O)O	Hydroxy fatty acids	132.6670431
(R)-Mevalonate|C00418	193.071759	-1	[M+HCOO]-	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	C6H12O4	C[C@@](CCO)(CC(=O)O)O	Hydroxy fatty acids	135.2642188
trans-Cinnamate|C00423	147.0451296	-1	[M-H]-	WBYWAXJHAXSJNI-VOTSOKGWSA-N	C9H8O2	C1=CC=C(C=C1)/C=C/C(=O)O	Cinnamic acids	128.5647496
trans-Cinnamate|C00423	169.0271296	-1	[M+Na-2H]-	WBYWAXJHAXSJNI-VOTSOKGWSA-N	C9H8O2	C1=CC=C(C=C1)/C=C/C(=O)O	Cinnamic acids	129.7598992
trans-Cinnamate|C00423	193.0506296	-1	[M+HCOO]-	WBYWAXJHAXSJNI-VOTSOKGWSA-N	C9H8O2	C1=CC=C(C=C1)/C=C/C(=O)O	Cinnamic acids	131.1384782
(S)-Lactaldehyde|C00424	73.02947948	-1	[M-H]-	BSABBBMNWQWLLU-VKHMYHEASA-N	C3H6O2	C[C@@H](C=O)O	Alpha-hydroxyaldehydes	129.7786049
(S)-Lactaldehyde|C00424	95.01147948	-1	[M+Na-2H]-	BSABBBMNWQWLLU-VKHMYHEASA-N	C3H6O2	C[C@@H](C=O)O	Alpha-hydroxyaldehydes	135.35376
(S)-Lactaldehyde|C00424	119.0349795	-1	[M+HCOO]-	BSABBBMNWQWLLU-VKHMYHEASA-N	C3H6O2	C[C@@H](C=O)O	Alpha-hydroxyaldehydes	141.4703819
Prostaglandin H2|C00427	351.2176744	-1	[M-H]-	YIBNHAJFJUQSRA-YNNPMVKQSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O	Prostaglandins and related compounds	192.5927164
Prostaglandin H2|C00427	373.1996744	-1	[M+Na-2H]-	YIBNHAJFJUQSRA-YNNPMVKQSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O	Prostaglandins and related compounds	193.8622083
Prostaglandin H2|C00427	397.2231744	-1	[M+HCOO]-	YIBNHAJFJUQSRA-YNNPMVKQSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O	Prostaglandins and related compounds	195.4145715
5,6-Dihydrouracil|C00429	113.0356275	-1	[M-H]-	OIVLITBTBDPEFK-UHFFFAOYSA-N	C4H6N2O2	C1CNC(=O)NC1=O	Pyrimidones	119.2671538
5,6-Dihydrouracil|C00429	135.0176275	-1	[M+Na-2H]-	OIVLITBTBDPEFK-UHFFFAOYSA-N	C4H6N2O2	C1CNC(=O)NC1=O	Pyrimidones	121.8537848
5,6-Dihydrouracil|C00429	159.0411275	-1	[M+HCOO]-	OIVLITBTBDPEFK-UHFFFAOYSA-N	C4H6N2O2	C1CNC(=O)NC1=O	Pyrimidones	124.7254199
5-Aminolevulinate|C00430	130.0509432	-1	[M-H]-	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)O)C(=O)CN	Delta amino acids and derivatives	125.8531184
5-Aminolevulinate|C00430	152.0329432	-1	[M+Na-2H]-	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)O)C(=O)CN	Delta amino acids and derivatives	128.4893193
5-Aminolevulinate|C00430	176.0564432	-1	[M+HCOO]-	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)O)C(=O)CN	Delta amino acids and derivatives	131.4262547
5-Aminopentanoate|C00431	116.0716787	-1	[M-H]-	JJMDCOVWQOJGCB-UHFFFAOYSA-N	C5H11NO2	C(CCN)CC(=O)O	Delta amino acids and derivatives	126.6390666
5-Aminopentanoate|C00431	138.0536787	-1	[M+Na-2H]-	JJMDCOVWQOJGCB-UHFFFAOYSA-N	C5H11NO2	C(CCN)CC(=O)O	Delta amino acids and derivatives	129.8354127
5-Aminopentanoate|C00431	162.0771787	-1	[M+HCOO]-	JJMDCOVWQOJGCB-UHFFFAOYSA-N	C5H11NO2	C(CCN)CC(=O)O	Delta amino acids and derivatives	133.3813735
2,5-Dioxopentanoate|C00433	129.0193087	-1	[M-H]-	VHKNBDIQDAXGBL-UHFFFAOYSA-N	C5H6O4	C(CC(=O)C(=O)O)C=O	Short-chain keto acids and derivatives	124.828009
2,5-Dioxopentanoate|C00433	151.0013087	-1	[M+Na-2H]-	VHKNBDIQDAXGBL-UHFFFAOYSA-N	C5H6O4	C(CC(=O)C(=O)O)C=O	Short-chain keto acids and derivatives	127.4040213
2,5-Dioxopentanoate|C00433	175.0248087	-1	[M+HCOO]-	VHKNBDIQDAXGBL-UHFFFAOYSA-N	C5H6O4	C(CC(=O)C(=O)O)C=O	Short-chain keto acids and derivatives	130.2728151
N-Carbamoylputrescine|C00436	130.0985621	-1	[M-H]-	YANFYYGANIYHGI-UHFFFAOYSA-N	C5H13N3O	C(CCNC(=O)N)CN	Isoureas	128.7636308
N-Carbamoylputrescine|C00436	152.0805621	-1	[M+Na-2H]-	YANFYYGANIYHGI-UHFFFAOYSA-N	C5H13N3O	C(CCNC(=O)N)CN	Isoureas	131.5111236
N-Carbamoylputrescine|C00436	176.1040621	-1	[M+HCOO]-	YANFYYGANIYHGI-UHFFFAOYSA-N	C5H13N3O	C(CCNC(=O)N)CN	Isoureas	134.5719888
N-Acetylornithine|C00437	173.0931424	-1	[M-H]-	JRLGPAXAGHMNOL-LURJTMIESA-N	C7H14N2O3	CC(=O)N[C@@H](CCCN)C(=O)O	N-acyl-L-alpha-amino acids	135.7744143
N-Acetylornithine|C00437	195.0751424	-1	[M+Na-2H]-	JRLGPAXAGHMNOL-LURJTMIESA-N	C7H14N2O3	CC(=O)N[C@@H](CCCN)C(=O)O	N-acyl-L-alpha-amino acids	137.3443341
N-Acetylornithine|C00437	219.0986424	-1	[M+HCOO]-	JRLGPAXAGHMNOL-LURJTMIESA-N	C7H14N2O3	CC(=O)N[C@@H](CCCN)C(=O)O	N-acyl-L-alpha-amino acids	139.1350829
N-Carbamoyl-L-aspartate|C00438	175.0360214	-1	[M-H]-	HLKXYZVTANABHZ-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)NC(=O)N)C(=O)O	Aspartic acid and derivatives	130.7802539
N-Carbamoyl-L-aspartate|C00438	197.0180214	-1	[M+Na-2H]-	HLKXYZVTANABHZ-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)NC(=O)N)C(=O)O	Aspartic acid and derivatives	132.2658262
N-Carbamoyl-L-aspartate|C00438	221.0415214	-1	[M+HCOO]-	HLKXYZVTANABHZ-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)NC(=O)N)C(=O)O	Aspartic acid and derivatives	133.9553108
N-Formimino-L-glutamate|C00439	173.0567569	-1	[M-H]-	NRXIKWMTVXPVEF-BYPYZUCNSA-N	C6H10N2O4	C(CC(=O)O)[C@@H](C(=O)O)N=CN	Glutamic acid and derivatives	133.324571
N-Formimino-L-glutamate|C00439	195.0387569	-1	[M+Na-2H]-	NRXIKWMTVXPVEF-BYPYZUCNSA-N	C6H10N2O4	C(CC(=O)O)[C@@H](C(=O)O)N=CN	Glutamic acid and derivatives	134.8208986
N-Formimino-L-glutamate|C00439	219.0622569	-1	[M+HCOO]-	NRXIKWMTVXPVEF-BYPYZUCNSA-N	C6H10N2O4	C(CC(=O)O)[C@@H](C(=O)O)N=CN	Glutamic acid and derivatives	136.5276384
5-Methyltetrahydrofolate|C00440	458.1793317	-1	[M-H]-	ZNOVTXRBGFNYRX-STQMWFEESA-N	C20H25N7O6	CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	199.156282
5-Methyltetrahydrofolate|C00440	480.1613317	-1	[M+Na-2H]-	ZNOVTXRBGFNYRX-STQMWFEESA-N	C20H25N7O6	CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	200.0051793
5-Methyltetrahydrofolate|C00440	504.1848317	-1	[M+HCOO]-	ZNOVTXRBGFNYRX-STQMWFEESA-N	C20H25N7O6	CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	201.0797281
L-Aspartate 4-semialdehyde|C00441	116.0352931	-1	[M-H]-	HOSWPDPVFBCLSY-VKHMYHEASA-N	C4H7NO3	C(C=O)[C@@H](C(=O)O)N	L-alpha-amino acids	122.1864487
L-Aspartate 4-semialdehyde|C00441	138.0172931	-1	[M+Na-2H]-	HOSWPDPVFBCLSY-VKHMYHEASA-N	C4H7NO3	C(C=O)[C@@H](C(=O)O)N	L-alpha-amino acids	125.3568838
L-Aspartate 4-semialdehyde|C00441	162.0407931	-1	[M+HCOO]-	HOSWPDPVFBCLSY-VKHMYHEASA-N	C4H7NO3	C(C=O)[C@@H](C(=O)O)N	L-alpha-amino acids	128.8673426
5,10-Methenyltetrahydrofolate|C00445	455.1558566	-1	[M-H]-	MEANFMOQMXYMCT-ABLWVSNPSA-O	C20H22N7O6	C1C2CN(C=[N+]2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	197.6189925
5,10-Methenyltetrahydrofolate|C00445	477.1378566	-1	[M+Na-2H]-	MEANFMOQMXYMCT-ABLWVSNPSA-O	C20H22N7O6	C1C2CN(C=[N+]2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	197.8540242
5,10-Methenyltetrahydrofolate|C00445	501.1613566	-1	[M+HCOO]-	MEANFMOQMXYMCT-ABLWVSNPSA-O	C20H22N7O6	C1C2CN(C=[N+]2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	198.2594011
Sedoheptulose 1,7-bisphosphate|C00447	368.999314	-1	[M-H]-	OKHXOUGRECCASI-SHUUEZRQSA-N	C7H16O13P2	C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	167.2807223
Sedoheptulose 1,7-bisphosphate|C00447	390.981314	-1	[M+Na-2H]-	OKHXOUGRECCASI-SHUUEZRQSA-N	C7H16O13P2	C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	167.4824812
Sedoheptulose 1,7-bisphosphate|C00447	415.004814	-1	[M+HCOO]-	OKHXOUGRECCASI-SHUUEZRQSA-N	C7H16O13P2	C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	167.8296118
trans,trans-Farnesyl diphosphate|C00448	381.1237267	-1	[M-H]-	VWFJDQUYCIWHTN-YFVJMOTDSA-N	C15H28O7P2	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C	Sesquiterpenoids	187.8499672
trans,trans-Farnesyl diphosphate|C00448	403.1057267	-1	[M+Na-2H]-	VWFJDQUYCIWHTN-YFVJMOTDSA-N	C15H28O7P2	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C	Sesquiterpenoids	189.0728452
trans,trans-Farnesyl diphosphate|C00448	427.1292267	-1	[M+HCOO]-	VWFJDQUYCIWHTN-YFVJMOTDSA-N	C15H28O7P2	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C	Sesquiterpenoids	190.5609825
N6-(L-1,3-Dicarboxypropyl)-L-lysine|C00449	275.1248365	-1	[M-H]-	ZDGJAHTZVHVLOT-YUMQZZPRSA-N	C11H20N2O6	C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N	Glutamic acid and derivatives	163.0957109
N6-(L-1,3-Dicarboxypropyl)-L-lysine|C00449	297.1068365	-1	[M+Na-2H]-	ZDGJAHTZVHVLOT-YUMQZZPRSA-N	C11H20N2O6	C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N	Glutamic acid and derivatives	163.4587033
N6-(L-1,3-Dicarboxypropyl)-L-lysine|C00449	321.1303365	-1	[M+HCOO]-	ZDGJAHTZVHVLOT-YUMQZZPRSA-N	C11H20N2O6	C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N	Glutamic acid and derivatives	163.9699399
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate|C00450	126.0560286	-1	[M-H]-	CSDPVAKVEWETFG-YFKPBYRVSA-N	C6H9NO2	C1CC=N[C@@H](C1)C(=O)O	Alpha amino acids and derivatives	124.7553811
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate|C00450	148.0380286	-1	[M+Na-2H]-	CSDPVAKVEWETFG-YFKPBYRVSA-N	C6H9NO2	C1CC=N[C@@H](C1)C(=O)O	Alpha amino acids and derivatives	126.797281
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate|C00450	172.0615286	-1	[M+HCOO]-	CSDPVAKVEWETFG-YFKPBYRVSA-N	C6H9NO2	C1CC=N[C@@H](C1)C(=O)O	Alpha amino acids and derivatives	129.0887997
Nicotinamide D-ribonucleotide|C00455	333.0493022	-1	[M-H]-	DAYLJWODMCOQEW-TURQNECASA-N	C11H15N2O8P	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N	Nicotinamide nucleotides	166.587
Nicotinamide D-ribonucleotide|C00455	355.0313022	-1	[M+Na-2H]-	DAYLJWODMCOQEW-TURQNECASA-N	C11H15N2O8P	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N	Nicotinamide nucleotides	165.9074923
Nicotinamide D-ribonucleotide|C00455	379.0548022	-1	[M+HCOO]-	DAYLJWODMCOQEW-TURQNECASA-N	C11H15N2O8P	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N	Nicotinamide nucleotides	165.2866332
dCTP|C00458	465.9822976	-1	[M-H]-	RGWHQCVHVJXOKC-SHYZEUOFSA-N	C9H16N3O13P3	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	183.7798917
dCTP|C00458	487.9642976	-1	[M+Na-2H]-	RGWHQCVHVJXOKC-SHYZEUOFSA-N	C9H16N3O13P3	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	184.0885594
dCTP|C00458	511.9877976	-1	[M+HCOO]-	RGWHQCVHVJXOKC-SHYZEUOFSA-N	C9H16N3O13P3	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	184.5644054
dTTP|C00459	480.9819633	-1	[M-H]-	NHVNXKFIZYSCEB-XLPZGREQSA-N	C10H17N2O14P3	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	187.3037384
dTTP|C00459	502.9639633	-1	[M+Na-2H]-	NHVNXKFIZYSCEB-XLPZGREQSA-N	C10H17N2O14P3	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	187.8234359
dTTP|C00459	526.9874633	-1	[M+HCOO]-	NHVNXKFIZYSCEB-XLPZGREQSA-N	C10H17N2O14P3	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	188.5306619
dUTP|C00460	466.9663132	-1	[M-H]-	AHCYMLUZIRLXAA-SHYZEUOFSA-N	C9H15N2O14P3	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	182.8198769
dUTP|C00460	488.9483132	-1	[M+Na-2H]-	AHCYMLUZIRLXAA-SHYZEUOFSA-N	C9H15N2O14P3	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	183.1131206
dUTP|C00460	512.9718132	-1	[M+HCOO]-	AHCYMLUZIRLXAA-SHYZEUOFSA-N	C9H15N2O14P3	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	183.5716418
Indole|C00463	116.0505493	-1	[M-H]-	SIKJAQJRHWYJAI-UHFFFAOYSA-N	C8H7N	C1=CC=C2C(=C1)C=CN2	Indoles	118.7073247
Indole|C00463	138.0325493	-1	[M+Na-2H]-	SIKJAQJRHWYJAI-UHFFFAOYSA-N	C8H7N	C1=CC=C2C(=C1)C=CN2	Indoles	120.1267264
Indole|C00463	162.0560493	-1	[M+HCOO]-	SIKJAQJRHWYJAI-UHFFFAOYSA-N	C8H7N	C1=CC=C2C(=C1)C=CN2	Indoles	121.7367819
Acetoin|C00466	87.04512956	-1	[M-H]-	ROWKJAVDOGWPAT-UHFFFAOYSA-N	C4H8O2	CC(C(=O)C)O	Acyloins	125.6689013
Acetoin|C00466	109.0271296	-1	[M+Na-2H]-	ROWKJAVDOGWPAT-UHFFFAOYSA-N	C4H8O2	CC(C(=O)C)O	Acyloins	130.3263778
Acetoin|C00466	133.0506296	-1	[M+HCOO]-	ROWKJAVDOGWPAT-UHFFFAOYSA-N	C4H8O2	CC(C(=O)C)O	Acyloins	135.4504024
Estrone|C00468	269.1546801	-1	[M-H]-	DNXHEGUUPJUMQT-CBZIJGRNSA-N	C18H22O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	173.7911577
Estrone|C00468	291.1366801	-1	[M+Na-2H]-	DNXHEGUUPJUMQT-CBZIJGRNSA-N	C18H22O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	173.478719
Estrone|C00468	315.1601801	-1	[M+HCOO]-	DNXHEGUUPJUMQT-CBZIJGRNSA-N	C18H22O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	173.2659601
p-Benzoquinone|C00472	107.0138294	-1	[M-H]-	AZQWKYJCGOJGHM-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C=CC1=O	P-benzoquinones	119.1414436
p-Benzoquinone|C00472	128.9958294	-1	[M+Na-2H]-	AZQWKYJCGOJGHM-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C=CC1=O	P-benzoquinones	121.619564
p-Benzoquinone|C00472	153.0193294	-1	[M+HCOO]-	AZQWKYJCGOJGHM-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C=CC1=O	P-benzoquinones	124.3745561
Retinol|C00473	285.2223658	-1	[M-H]-	FPIPGXGPPPQFEQ-OVSJKPMPSA-N	C20H30O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C	Retinoids	179.6636387
Retinol|C00473	307.2043658	-1	[M+Na-2H]-	FPIPGXGPPPQFEQ-OVSJKPMPSA-N	C20H30O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C	Retinoids	180.3865169
Retinol|C00473	331.2278658	-1	[M+HCOO]-	FPIPGXGPPPQFEQ-OVSJKPMPSA-N	C20H30O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C	Retinoids	181.3228909
Cytidine|C00475	242.0782206	-1	[M-H]-	UHDGCWIWMRVCDJ-XVFCMESISA-N	C9H13N3O5	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	Pyrimidine nucleosides	152.5274112
Cytidine|C00475	264.0602206	-1	[M+Na-2H]-	UHDGCWIWMRVCDJ-XVFCMESISA-N	C9H13N3O5	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	Pyrimidine nucleosides	152.5003598
Cytidine|C00475	288.0837206	-1	[M+HCOO]-	UHDGCWIWMRVCDJ-XVFCMESISA-N	C9H13N3O5	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	Pyrimidine nucleosides	152.5701575
Ecdysone|C00477	463.3064895	-1	[M-H]-	UPEZCKBFRMILAV-JMZLNJERSA-N	C27H44O6	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O	Pentahydroxy bile acids, alcohols and derivatives	212.8389027
Ecdysone|C00477	485.2884895	-1	[M+Na-2H]-	UPEZCKBFRMILAV-JMZLNJERSA-N	C27H44O6	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O	Pentahydroxy bile acids, alcohols and derivatives	215.093077
Ecdysone|C00477	509.3119895	-1	[M+HCOO]-	UPEZCKBFRMILAV-JMZLNJERSA-N	C27H44O6	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O	Pentahydroxy bile acids, alcohols and derivatives	217.7241489
Lichenin|C00478	161.0455235	-1	[M-H]-	CXKKSSKKIOZUNR-ZLUOBGJFSA-N	C6H10O5	C1=C([C@@H]([C@H]([C@@H](O1)CO)O)O)O	Secondary alcohols	127.7490121
Lichenin|C00478	183.0275235	-1	[M+Na-2H]-	CXKKSSKKIOZUNR-ZLUOBGJFSA-N	C6H10O5	C1=C([C@@H]([C@H]([C@@H](O1)CO)O)O)O	Secondary alcohols	129.0104145
Lichenin|C00478	207.0510235	-1	[M+HCOO]-	CXKKSSKKIOZUNR-ZLUOBGJFSA-N	C6H10O5	C1=C([C@@H]([C@H]([C@@H](O1)CO)O)O)O	Secondary alcohols	130.4591565
Pyrazole|C00481	67.03014816	-1	[M-H]-	WTKZEGDFNFYCGP-UHFFFAOYSA-N	C3H4N2	C1=CNN=C1	Pyrazoles	115.939812
Pyrazole|C00481	89.01214816	-1	[M+Na-2H]-	WTKZEGDFNFYCGP-UHFFFAOYSA-N	C3H4N2	C1=CNN=C1	Pyrazoles	120.478175
Pyrazole|C00481	113.0356482	-1	[M+HCOO]-	WTKZEGDFNFYCGP-UHFFFAOYSA-N	C3H4N2	C1=CNN=C1	Pyrazoles	125.4643058
Sinapate|C00482	223.0611736	-1	[M-H]-	PCMORTLOPMLEFB-ONEGZZNKSA-N	C11H12O5	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O	Hydroxycinnamic acids	148.2422518
Sinapate|C00482	245.0431736	-1	[M+Na-2H]-	PCMORTLOPMLEFB-ONEGZZNKSA-N	C11H12O5	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O	Hydroxycinnamic acids	148.6106255
Sinapate|C00482	269.0666736	-1	[M+HCOO]-	PCMORTLOPMLEFB-ONEGZZNKSA-N	C11H12O5	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O	Hydroxycinnamic acids	149.1109081
Tyramine|C00483	136.0767641	-1	[M-H]-	DZGWFCGJZKJUFP-UHFFFAOYSA-N	C8H11NO	C1=CC(=CC=C1CCN)O	Phenethylamines	130.139197
Tyramine|C00483	158.0587641	-1	[M+Na-2H]-	DZGWFCGJZKJUFP-UHFFFAOYSA-N	C8H11NO	C1=CC(=CC=C1CCN)O	Phenethylamines	131.8539296
Tyramine|C00483	182.0822641	-1	[M+HCOO]-	DZGWFCGJZKJUFP-UHFFFAOYSA-N	C8H11NO	C1=CC(=CC=C1CCN)O	Phenethylamines	133.7964209
Bilirubin|C00486	583.2561852	-1	[M-H]-	BPYKTIZUTYGOLE-IFADSCNNSA-N	C33H36N4O6	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C	Bilirubins	242.7833823
Bilirubin|C00486	605.2381852	-1	[M+Na-2H]-	BPYKTIZUTYGOLE-IFADSCNNSA-N	C33H36N4O6	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C	Bilirubins	245.7512572
Bilirubin|C00486	629.2616852	-1	[M+HCOO]-	BPYKTIZUTYGOLE-IFADSCNNSA-N	C33H36N4O6	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C	Bilirubins	249.1570112
Glutarate|C00489	131.0349588	-1	[M-H]-	JFCQEDHGNNZCLN-UHFFFAOYSA-N	C5H8O4	C(CC(=O)O)CC(=O)O	Dicarboxylic acids and derivatives	126.4769853
Glutarate|C00489	153.0169588	-1	[M+Na-2H]-	JFCQEDHGNNZCLN-UHFFFAOYSA-N	C5H8O4	C(CC(=O)O)CC(=O)O	Dicarboxylic acids and derivatives	129.1071404
Glutarate|C00489	177.0404588	-1	[M+HCOO]-	JFCQEDHGNNZCLN-UHFFFAOYSA-N	C5H8O4	C(CC(=O)O)CC(=O)O	Dicarboxylic acids and derivatives	132.0367049
Itaconate|C00490	129.0193087	-1	[M-H]-	LVHBHZANLOWSRM-UHFFFAOYSA-N	C5H6O4	C=C(CC(=O)O)C(=O)O	Branched fatty acids	123.4918002
Itaconate|C00490	151.0013087	-1	[M+Na-2H]-	LVHBHZANLOWSRM-UHFFFAOYSA-N	C5H6O4	C=C(CC(=O)O)C(=O)O	Branched fatty acids	126.1499623
Itaconate|C00490	175.0248087	-1	[M+HCOO]-	LVHBHZANLOWSRM-UHFFFAOYSA-N	C5H6O4	C=C(CC(=O)O)C(=O)O	Branched fatty acids	129.1047598
L-Cystine|C00491	239.016549	-1	[M-H]-	LEVWYRKDKASIDU-IMJSIDKUSA-N	C6H12N2O4S2	C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	147.0547545
L-Cystine|C00491	260.998549	-1	[M+Na-2H]-	LEVWYRKDKASIDU-IMJSIDKUSA-N	C6H12N2O4S2	C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	148.2633948
L-Cystine|C00491	285.022049	-1	[M+HCOO]-	LEVWYRKDKASIDU-IMJSIDKUSA-N	C6H12N2O4S2	C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	149.6680903
Raffinose|C00492	503.1617352	-1	[M-H]-	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O	Oligosaccharides	206.4958187
Raffinose|C00492	525.1437352	-1	[M+Na-2H]-	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O	Oligosaccharides	206.512464
Raffinose|C00492	549.1672352	-1	[M+HCOO]-	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O	Oligosaccharides	206.691079
Shikimate|C00493	173.0455235	-1	[M-H]-	JXOHGGNKMLTUBP-HSUXUTPPSA-N	C7H10O5	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O	Shikimic acids and derivatves	132.4589604
Shikimate|C00493	195.0275235	-1	[M+Na-2H]-	JXOHGGNKMLTUBP-HSUXUTPPSA-N	C7H10O5	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O	Shikimic acids and derivatves	133.524814
Shikimate|C00493	219.0510235	-1	[M+HCOO]-	JXOHGGNKMLTUBP-HSUXUTPPSA-N	C7H10O5	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O	Shikimic acids and derivatves	134.7619059
Sisomicin|C00494	446.2619988	-1	[M-H]-	URWAJWIAIPFPJE-YFMIWBNJSA-N	C19H37N5O7	C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O	Aminocyclitol glycosides	208.2143318
Sisomicin|C00494	468.2439988	-1	[M+Na-2H]-	URWAJWIAIPFPJE-YFMIWBNJSA-N	C19H37N5O7	C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O	Aminocyclitol glycosides	208.5957904
Sisomicin|C00494	492.2674988	-1	[M+HCOO]-	URWAJWIAIPFPJE-YFMIWBNJSA-N	C19H37N5O7	C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O	Aminocyclitol glycosides	209.1677801
Sulochrin|C00495	331.082303	-1	[M-H]-	YJRLSCDUYLRBIZ-UHFFFAOYSA-N	C17H16O7	CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)O)OC)O	Benzophenones	177.6171595
Sulochrin|C00495	353.064303	-1	[M+Na-2H]-	YJRLSCDUYLRBIZ-UHFFFAOYSA-N	C17H16O7	CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)O)OC)O	Benzophenones	177.4233579
Sulochrin|C00495	377.087803	-1	[M+HCOO]-	YJRLSCDUYLRBIZ-UHFFFAOYSA-N	C17H16O7	CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)O)OC)O	Benzophenones	177.3478887
ADP-glucose|C00498	588.0749386	-1	[M-H]-	WFPZSXYXPSUOPY-ROYWQJLOSA-N	C16H25N5O15P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Purine nucleotide sugars	211.9164196
ADP-glucose|C00498	610.0569386	-1	[M+Na-2H]-	WFPZSXYXPSUOPY-ROYWQJLOSA-N	C16H25N5O15P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Purine nucleotide sugars	212.8526738
ADP-glucose|C00498	634.0804386	-1	[M+HCOO]-	WFPZSXYXPSUOPY-ROYWQJLOSA-N	C16H25N5O15P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Purine nucleotide sugars	214.0272822
Allantoate|C00499	175.0472548	-1	[M-H]-	NUCLJNSWZCHRKL-UHFFFAOYSA-N	C4H8N4O4	C(C(=O)O)(NC(=O)N)NC(=O)N	N-carbamoyl-alpha amino acids	130.8836536
Allantoate|C00499	197.0292548	-1	[M+Na-2H]-	NUCLJNSWZCHRKL-UHFFFAOYSA-N	C4H8N4O4	C(C(=O)O)(NC(=O)N)NC(=O)N	N-carbamoyl-alpha amino acids	132.44355
Allantoate|C00499	221.0527548	-1	[M+HCOO]-	NUCLJNSWZCHRKL-UHFFFAOYSA-N	C4H8N4O4	C(C(=O)O)(NC(=O)N)NC(=O)N	N-carbamoyl-alpha amino acids	134.2090195
Biliverdin|C00500	581.2405351	-1	[M-H]-	RCNSAJSGRJSBKK-NSQVQWHSSA-N	C33H34N4O6	CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O	Bilirubins	242.9292215
Biliverdin|C00500	603.2225351	-1	[M+Na-2H]-	RCNSAJSGRJSBKK-NSQVQWHSSA-N	C33H34N4O6	CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O	Bilirubins	245.8764526
Biliverdin|C00500	627.2460351	-1	[M+HCOO]-	RCNSAJSGRJSBKK-NSQVQWHSSA-N	C33H34N4O6	CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O	Bilirubins	249.2585683
CDP-glucose|C00501	564.0637052	-1	[M-H]-	CGPHZDRCVSLMCF-JZMIEXBBSA-N	C15H25N3O16P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Pyrimidine nucleotide sugars	208.5428306
CDP-glucose|C00501	586.0457052	-1	[M+Na-2H]-	CGPHZDRCVSLMCF-JZMIEXBBSA-N	C15H25N3O16P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Pyrimidine nucleotide sugars	209.4976531
CDP-glucose|C00501	610.0692052	-1	[M+HCOO]-	CGPHZDRCVSLMCF-JZMIEXBBSA-N	C15H25N3O16P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Pyrimidine nucleotide sugars	210.691658
D-Xylonate|C00502	165.0404381	-1	[M-H]-	QXKAIJAYHKCRRA-FLRLBIABSA-N	C5H10O6	C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	127.5342238
D-Xylonate|C00502	187.0224381	-1	[M+Na-2H]-	QXKAIJAYHKCRRA-FLRLBIABSA-N	C5H10O6	C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	129.2858106
D-Xylonate|C00502	211.0459381	-1	[M+HCOO]-	QXKAIJAYHKCRRA-FLRLBIABSA-N	C5H10O6	C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	131.2653208
Erythritol|C00503	121.0506089	-1	[M-H]-	UNXHWFMMPAWVPI-ZXZARUISSA-N	C4H10O4	C([C@H]([C@H](CO)O)O)O	Sugar alcohols	122.9092151
Erythritol|C00503	143.0326089	-1	[M+Na-2H]-	UNXHWFMMPAWVPI-ZXZARUISSA-N	C4H10O4	C([C@H]([C@H](CO)O)O)O	Sugar alcohols	126.1217513
Erythritol|C00503	167.0561089	-1	[M+HCOO]-	UNXHWFMMPAWVPI-ZXZARUISSA-N	C4H10O4	C([C@H]([C@H](CO)O)O)O	Sugar alcohols	129.6803186
Folate|C00504	440.1323815	-1	[M-H]-	OVBPIULPVIDEAO-LBPRGKRZSA-N	C19H19N7O6	C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N	Glutamic acid and derivatives	194.849157
Folate|C00504	462.1143815	-1	[M+Na-2H]-	OVBPIULPVIDEAO-LBPRGKRZSA-N	C19H19N7O6	C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N	Glutamic acid and derivatives	195.2306562
Folate|C00504	486.1378815	-1	[M+HCOO]-	OVBPIULPVIDEAO-LBPRGKRZSA-N	C19H19N7O6	C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N	Glutamic acid and derivatives	195.7926685
L-Cysteate|C00506	167.9971934	-1	[M-H]-	XVOYSCVBGLVSOL-REOHCLBHSA-N	C3H7NO5S	C([C@@H](C(=O)O)N)S(=O)(=O)O	Alpha amino acids	126.5160156
L-Cysteate|C00506	189.9791934	-1	[M+Na-2H]-	XVOYSCVBGLVSOL-REOHCLBHSA-N	C3H7NO5S	C([C@@H](C(=O)O)N)S(=O)(=O)O	Alpha amino acids	128.7512465
L-Cysteate|C00506	214.0026934	-1	[M+HCOO]-	XVOYSCVBGLVSOL-REOHCLBHSA-N	C3H7NO5S	C([C@@H](C(=O)O)N)S(=O)(=O)O	Alpha amino acids	131.2475413
L-Rhamnose|C00507	163.0611736	-1	[M-H]-	SHZGCJCMOBCMKK-JFNONXLTSA-N	C6H12O5	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O	Hexoses	129.4695154
L-Rhamnose|C00507	185.0431736	-1	[M+Na-2H]-	SHZGCJCMOBCMKK-JFNONXLTSA-N	C6H12O5	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O	Hexoses	130.8466595
L-Rhamnose|C00507	209.0666736	-1	[M+HCOO]-	SHZGCJCMOBCMKK-JFNONXLTSA-N	C6H12O5	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O	Hexoses	132.4226406
Naringenin|C00509	271.0611736	-1	[M-H]-	FTVWIRXFELQLPI-ZDUSSCGKSA-N	C15H12O5	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	Flavanones	163.1992494
Naringenin|C00509	293.0431736	-1	[M+Na-2H]-	FTVWIRXFELQLPI-ZDUSSCGKSA-N	C15H12O5	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	Flavanones	162.5961151
Naringenin|C00509	317.0666736	-1	[M+HCOO]-	FTVWIRXFELQLPI-ZDUSSCGKSA-N	C15H12O5	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	Flavanones	162.0623013
Oleoyl-CoA|C00510	1030.353225	-1	[M-H]-	XDUHQPOXLUAVEE-BPMMELMSSA-N	C39H68N7O17P3S	CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	302.9646558
Oleoyl-CoA|C00510	1052.335225	-1	[M+Na-2H]-	XDUHQPOXLUAVEE-BPMMELMSSA-N	C39H68N7O17P3S	CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	309.0527001
Oleoyl-CoA|C00510	1076.358725	-1	[M+HCOO]-	XDUHQPOXLUAVEE-BPMMELMSSA-N	C39H68N7O17P3S	CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	315.6690121
Acrylic acid|C00511	71.0138294	-1	[M-H]-	NIXOWILDQLNWCW-UHFFFAOYSA-N	C3H4O2	C=CC(=O)O	Acrylic acids	127.9415977
Acrylic acid|C00511	92.9958294	-1	[M+Na-2H]-	NIXOWILDQLNWCW-UHFFFAOYSA-N	C3H4O2	C=CC(=O)O	Acrylic acids	133.478069
Acrylic acid|C00511	117.0193294	-1	[M+HCOO]-	NIXOWILDQLNWCW-UHFFFAOYSA-N	C3H4O2	C=CC(=O)O	Acrylic acids	139.5506179
Benzoyl-CoA|C00512	870.134124	-1	[M-H]-	VEVJTUNLALKRNO-TYHXJLICSA-N	C28H40N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O	Acyl CoAs	249.7444107
Benzoyl-CoA|C00512	892.116124	-1	[M+Na-2H]-	VEVJTUNLALKRNO-TYHXJLICSA-N	C28H40N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O	Acyl CoAs	253.9415308
Benzoyl-CoA|C00512	916.139624	-1	[M+HCOO]-	VEVJTUNLALKRNO-TYHXJLICSA-N	C28H40N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O	Acyl CoAs	258.5895286
CDP-glycerol|C00513	476.0476612	-1	[M-H]-	HHPOUCCVONEPRK-JANFQQFMSA-N	C12H21N3O13P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O	CDP-glycerols	192.2771664
CDP-glycerol|C00513	498.0296612	-1	[M+Na-2H]-	HHPOUCCVONEPRK-JANFQQFMSA-N	C12H21N3O13P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O	CDP-glycerols	192.8178695
CDP-glycerol|C00513	522.0531612	-1	[M+HCOO]-	HHPOUCCVONEPRK-JANFQQFMSA-N	C12H21N3O13P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O	CDP-glycerols	193.5522001
Hexadecanal|C00517	239.2380159	-1	[M-H]-	NIOYUNMRJMEDGI-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCCC=O	Fatty aldehydes	168.7794219
Hexadecanal|C00517	261.2200159	-1	[M+Na-2H]-	NIOYUNMRJMEDGI-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCCC=O	Fatty aldehydes	169.9927926
Hexadecanal|C00517	285.2435159	-1	[M+HCOO]-	NIOYUNMRJMEDGI-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCCC=O	Fatty aldehydes	171.4630238
Hypotaurine|C00519	108.0124495	-1	[M-H]-	VVIUBCNYACGLLV-UHFFFAOYSA-N	C2H7NO2S	C(CS(=O)O)N	Sulfinic acids	129.4819487
Hypotaurine|C00519	129.9944495	-1	[M+Na-2H]-	VVIUBCNYACGLLV-UHFFFAOYSA-N	C2H7NO2S	C(CS(=O)O)N	Sulfinic acids	134.1543087
Hypotaurine|C00519	154.0179495	-1	[M+HCOO]-	VVIUBCNYACGLLV-UHFFFAOYSA-N	C2H7NO2S	C(CS(=O)O)N	Sulfinic acids	139.2904349
(-)-Limonene|C00521	135.1179006	-1	[M-H]-	XMGQYMWWDOXHJM-SNVBAGLBSA-N	C10H16	CC1=CC[C@H](CC1)C(=C)C	Menthane monoterpenoids	132.7125905
(-)-Limonene|C00521	157.0999006	-1	[M+Na-2H]-	XMGQYMWWDOXHJM-SNVBAGLBSA-N	C10H16	CC1=CC[C@H](CC1)C(=C)C	Menthane monoterpenoids	134.5256429
(-)-Limonene|C00521	181.1234006	-1	[M+HCOO]-	XMGQYMWWDOXHJM-SNVBAGLBSA-N	C10H16	CC1=CC[C@H](CC1)C(=C)C	Menthane monoterpenoids	136.581736
(R)-Pantoate|C00522	147.066259	-1	[M-H]-	OTOIIPJYVQJATP-BYPYZUCNSA-N	C6H12O4	CC(C)(CO)[C@H](C(=O)O)O	Hydroxy fatty acids	130.2733312
(R)-Pantoate|C00522	169.048259	-1	[M+Na-2H]-	OTOIIPJYVQJATP-BYPYZUCNSA-N	C6H12O4	CC(C)(CO)[C@H](C(=O)O)O	Hydroxy fatty acids	132.6961438
(R)-Pantoate|C00522	193.071759	-1	[M+HCOO]-	OTOIIPJYVQJATP-BYPYZUCNSA-N	C6H12O4	CC(C)(CO)[C@H](C(=O)O)O	Hydroxy fatty acids	135.4039457
Androsterone|C00523	289.2172804	-1	[M-H]-	QGXBDMJGAMFCBF-HLUDHZFRSA-N	C19H30O2	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O	Androgens and derivatives	178.9680992
Androsterone|C00523	311.1992804	-1	[M+Na-2H]-	QGXBDMJGAMFCBF-HLUDHZFRSA-N	C19H30O2	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O	Androgens and derivatives	179.1549353
Androsterone|C00523	335.2227804	-1	[M+HCOO]-	QGXBDMJGAMFCBF-HLUDHZFRSA-N	C19H30O2	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O	Androgens and derivatives	179.496256
Deoxyuridine|C00526	227.0673216	-1	[M-H]-	MXHRCPNRJAMMIM-SHYZEUOFSA-N	C9H12N2O5	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O	Pyrimidine 2'-deoxyribonucleosides	149.6603795
Deoxyuridine|C00526	249.0493216	-1	[M+Na-2H]-	MXHRCPNRJAMMIM-SHYZEUOFSA-N	C9H12N2O5	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O	Pyrimidine 2'-deoxyribonucleosides	149.7464973
Deoxyuridine|C00526	273.0728216	-1	[M+HCOO]-	MXHRCPNRJAMMIM-SHYZEUOFSA-N	C9H12N2O5	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O	Pyrimidine 2'-deoxyribonucleosides	149.9359024
Glutaryl-CoA|C00527	880.1396034	-1	[M-H]-	SYKWLIJQEHRDNH-CKRMAKSASA-N	C26H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O	2,3,4-saturated fatty acyl CoAs	257.5072004
Glutaryl-CoA|C00527	902.1216034	-1	[M+Na-2H]-	SYKWLIJQEHRDNH-CKRMAKSASA-N	C26H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O	2,3,4-saturated fatty acyl CoAs	261.7572849
Glutaryl-CoA|C00527	926.1451034	-1	[M+HCOO]-	SYKWLIJQEHRDNH-CKRMAKSASA-N	C26H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O	2,3,4-saturated fatty acyl CoAs	266.4619143
Glycopeptide|C00528	879.4316431	-1	[M-H]-	DQJCDTNMLBYVAY-ZXXIYAEKSA-N	C36H64N8O17	CCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)OC(C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)C(=O)N	NA	295.1947736
Glycopeptide|C00528	901.4136431	-1	[M+Na-2H]-	DQJCDTNMLBYVAY-ZXXIYAEKSA-N	C36H64N8O17	CCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)OC(C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)C(=O)N	NA	299.6163702
Glycopeptide|C00528	925.4371431	-1	[M+HCOO]-	DQJCDTNMLBYVAY-ZXXIYAEKSA-N	C36H64N8O17	CCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)OC(C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)C(=O)N	NA	304.5483089
Hydroquinone|C00530	109.0294795	-1	[M-H]-	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC=C1O)O	Hydroquinones	118.894999
Hydroquinone|C00530	131.0114795	-1	[M+Na-2H]-	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC=C1O)O	Hydroquinones	121.3977783
Hydroquinone|C00530	155.0349795	-1	[M+HCOO]-	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC=C1O)O	Hydroquinones	124.181012
Itaconyl-CoA|C00531	878.1239533	-1	[M-H]-	NFVGYLGSSJPRKW-CITAKDKDSA-N	C26H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)O)O	Acyl CoAs	258.5014793
Itaconyl-CoA|C00531	900.1059533	-1	[M+Na-2H]-	NFVGYLGSSJPRKW-CITAKDKDSA-N	C26H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)O)O	Acyl CoAs	262.737079
Itaconyl-CoA|C00531	924.1294533	-1	[M+HCOO]-	NFVGYLGSSJPRKW-CITAKDKDSA-N	C26H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)O)O	Acyl CoAs	267.4266
Pyridoxamine|C00534	167.0825777	-1	[M-H]-	NHZMQXZHNVQTQA-UHFFFAOYSA-N	C8H12N2O2	CC1=NC=C(C(=C1O)CN)CO	Pyridoxamine 5'-phosphates	135.1980712
Pyridoxamine|C00534	189.0645777	-1	[M+Na-2H]-	NHZMQXZHNVQTQA-UHFFFAOYSA-N	C8H12N2O2	CC1=NC=C(C(=C1O)CN)CO	Pyridoxamine 5'-phosphates	136.3828245
Pyridoxamine|C00534	213.0880777	-1	[M+HCOO]-	NHZMQXZHNVQTQA-UHFFFAOYSA-N	C8H12N2O2	CC1=NC=C(C(=C1O)CN)CO	Pyridoxamine 5'-phosphates	137.754397
Testosterone|C00535	287.2016304	-1	[M-H]-	MUMGGOZAMZWBJJ-DYKIIFRCSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C	Androgens and derivatives	178.5097089
Testosterone|C00535	309.1836304	-1	[M+Na-2H]-	MUMGGOZAMZWBJJ-DYKIIFRCSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C	Androgens and derivatives	178.604257
Testosterone|C00535	333.2071304	-1	[M+HCOO]-	MUMGGOZAMZWBJJ-DYKIIFRCSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C	Androgens and derivatives	178.8432999
Triphosphate|C00536	256.9022563	-1	[M-H]-	UNXRWKVEANCORM-UHFFFAOYSA-N	H5O10P3	OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Non-metal phosphates	135.9336152
Triphosphate|C00536	278.8842563	-1	[M+Na-2H]-	UNXRWKVEANCORM-UHFFFAOYSA-N	H5O10P3	OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Non-metal phosphates	137.3008198
Triphosphate|C00536	302.9077563	-1	[M+HCOO]-	UNXRWKVEANCORM-UHFFFAOYSA-N	H5O10P3	OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Non-metal phosphates	138.8570159
Cinnamoyl-CoA|C00540	896.1497741	-1	[M-H]-	JVNVHNHITFVWIX-KZKUDURGSA-N	C30H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O	2-enoyl CoAs	258.8622881
Cinnamoyl-CoA|C00540	918.1317741	-1	[M+Na-2H]-	JVNVHNHITFVWIX-KZKUDURGSA-N	C30H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O	2-enoyl CoAs	263.4627279
Cinnamoyl-CoA|C00540	942.1552741	-1	[M+HCOO]-	JVNVHNHITFVWIX-KZKUDURGSA-N	C30H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O	2-enoyl CoAs	268.5382709
Cystathionine|C00542	221.060128	-1	[M-H]-	ILRYLPWNYFXEMH-UHFFFAOYSA-N	C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	L-cysteine-S-conjugates	146.1815705
Cystathionine|C00542	243.042128	-1	[M+Na-2H]-	ILRYLPWNYFXEMH-UHFFFAOYSA-N	C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	L-cysteine-S-conjugates	147.319233
Cystathionine|C00542	267.065628	-1	[M+HCOO]-	ILRYLPWNYFXEMH-UHFFFAOYSA-N	C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	L-cysteine-S-conjugates	148.6484
Homogentisate|C00544	167.0349588	-1	[M-H]-	IGMNYECMUMZDDF-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	131.2560352
Homogentisate|C00544	189.0169588	-1	[M+Na-2H]-	IGMNYECMUMZDDF-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	132.2620671
Homogentisate|C00544	213.0404588	-1	[M+HCOO]-	IGMNYECMUMZDDF-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	133.4346497
Methylglyoxal|C00546	71.0138294	-1	[M-H]-	AIJULSRZWUXGPQ-UHFFFAOYSA-N	C3H4O2	CC(=O)C=O	Alpha ketoaldehydes	128.8797225
Methylglyoxal|C00546	92.9958294	-1	[M+Na-2H]-	AIJULSRZWUXGPQ-UHFFFAOYSA-N	C3H4O2	CC(=O)C=O	Alpha ketoaldehydes	134.4275762
Methylglyoxal|C00546	117.0193294	-1	[M+HCOO]-	AIJULSRZWUXGPQ-UHFFFAOYSA-N	C3H4O2	CC(=O)C=O	Alpha ketoaldehydes	140.5130446
L-Noradrenaline|C00547	168.0665933	-1	[M-H]-	SFLSHLFXELFNJZ-QMMMGPOBSA-N	C8H11NO3	C1=CC(=C(C=C1[C@H](CN)O)O)O	Catechols	134.9276917
L-Noradrenaline|C00547	190.0485933	-1	[M+Na-2H]-	SFLSHLFXELFNJZ-QMMMGPOBSA-N	C8H11NO3	C1=CC(=C(C=C1[C@H](CN)O)O)O	Catechols	136.0529639
L-Noradrenaline|C00547	214.0720933	-1	[M+HCOO]-	SFLSHLFXELFNJZ-QMMMGPOBSA-N	C8H11NO3	C1=CC(=C(C=C1[C@H](CN)O)O)O	Catechols	137.3595691
Phenyl acetate|C00548	135.0451296	-1	[M-H]-	IPBVNPXQWQGGJP-UHFFFAOYSA-N	C8H8O2	CC(=O)OC1=CC=CC=C1	Phenol esters	126.093875
Phenyl acetate|C00548	157.0271296	-1	[M+Na-2H]-	IPBVNPXQWQGGJP-UHFFFAOYSA-N	C8H8O2	CC(=O)OC1=CC=CC=C1	Phenol esters	127.7794436
Phenyl acetate|C00548	181.0506296	-1	[M+HCOO]-	IPBVNPXQWQGGJP-UHFFFAOYSA-N	C8H8O2	CC(=O)OC1=CC=CC=C1	Phenol esters	129.6817838
meso-Tartaric acid|C00552	149.009138	-1	[M-H]-	FEWJPZIEWOKRBE-XIXRPRMCSA-N	C4H6O6	[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O	Sugar acids and derivatives	122.508185
meso-Tartaric acid|C00552	170.991138	-1	[M+Na-2H]-	FEWJPZIEWOKRBE-XIXRPRMCSA-N	C4H6O6	[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O	Sugar acids and derivatives	124.6353818
meso-Tartaric acid|C00552	195.014638	-1	[M+HCOO]-	FEWJPZIEWOKRBE-XIXRPRMCSA-N	C4H6O6	[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O	Sugar acids and derivatives	127.0140194
4-Aminobutyraldehyde|C00555	86.06111398	-1	[M-H]-	DZQLQEYLEYWJIB-UHFFFAOYSA-N	C4H9NO	C(CC=O)CN	Alpha-hydrogen aldehydes	127.3687183
4-Aminobutyraldehyde|C00555	108.043114	-1	[M+Na-2H]-	DZQLQEYLEYWJIB-UHFFFAOYSA-N	C4H9NO	C(CC=O)CN	Alpha-hydrogen aldehydes	131.9582513
4-Aminobutyraldehyde|C00555	132.066614	-1	[M+HCOO]-	DZQLQEYLEYWJIB-UHFFFAOYSA-N	C4H9NO	C(CC=O)CN	Alpha-hydrogen aldehydes	137.0109487
Benzyl alcohol|C00556	107.0502149	-1	[M-H]-	WVDDGKGOMKODPV-UHFFFAOYSA-N	C7H8O	C1=CC=C(C=C1)CO	Benzyl alcohols	120.8035856
Benzyl alcohol|C00556	129.0322149	-1	[M+Na-2H]-	WVDDGKGOMKODPV-UHFFFAOYSA-N	C7H8O	C1=CC=C(C=C1)CO	Benzyl alcohols	123.3117514
Benzyl alcohol|C00556	153.0557149	-1	[M+HCOO]-	WVDDGKGOMKODPV-UHFFFAOYSA-N	C7H8O	C1=CC=C(C=C1)CO	Benzyl alcohols	126.1050256
Cyclopentanone|C00557	83.05021494	-1	[M-H]-	BGTOWKSIORTVQH-UHFFFAOYSA-N	C5H8O	C1CCC(=O)C1	Cyclic ketones	119.2440148
Cyclopentanone|C00557	105.0322149	-1	[M+Na-2H]-	BGTOWKSIORTVQH-UHFFFAOYSA-N	C5H8O	C1CCC(=O)C1	Cyclic ketones	123.0537045
Cyclopentanone|C00557	129.0557149	-1	[M+HCOO]-	BGTOWKSIORTVQH-UHFFFAOYSA-N	C5H8O	C1CCC(=O)C1	Cyclic ketones	127.2535419
D-Tagaturonate|C00558	193.0353527	-1	[M-H]-	PTCIWUZVDIQTOW-QNZBUJBTSA-N	C6H10O7	C(C1([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O	C-glycosyl compounds	132.90053
D-Tagaturonate|C00558	215.0173527	-1	[M+Na-2H]-	PTCIWUZVDIQTOW-QNZBUJBTSA-N	C6H10O7	C(C1([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O	C-glycosyl compounds	133.59939
D-Tagaturonate|C00558	239.0408527	-1	[M+HCOO]-	PTCIWUZVDIQTOW-QNZBUJBTSA-N	C6H10O7	C(C1([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O	C-glycosyl compounds	134.44183
Deoxyadenosine|C00559	250.0945394	-1	[M-H]-	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	C10H13N5O3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)CO)O	Purine 2'-deoxyribonucleosides	157.0315165
Deoxyadenosine|C00559	272.0765394	-1	[M+Na-2H]-	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	C10H13N5O3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)CO)O	Purine 2'-deoxyribonucleosides	156.6295762
Deoxyadenosine|C00559	296.1000394	-1	[M+HCOO]-	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	C10H13N5O3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)CO)O	Purine 2'-deoxyribonucleosides	156.2942677
Mandelonitrile|C00561	132.0454639	-1	[M-H]-	NNICRUQPODTGRU-QMMMGPOBSA-N	C8H7NO	C1=CC=C(C=C1)[C@H](C#N)O	Benzene and substituted derivatives	125.4389297
Mandelonitrile|C00561	154.0274639	-1	[M+Na-2H]-	NNICRUQPODTGRU-QMMMGPOBSA-N	C8H7NO	C1=CC=C(C=C1)[C@H](C#N)O	Benzene and substituted derivatives	127.0192672
Mandelonitrile|C00561	178.0509639	-1	[M+HCOO]-	NNICRUQPODTGRU-QMMMGPOBSA-N	C8H7NO	C1=CC=C(C=C1)[C@H](C#N)O	Benzene and substituted derivatives	128.8101201
Phosphoramidon|C00563	542.1908812	-1	[M-H]-	ZPHBZEQOLSRPAK-XLCYBJAPSA-N	C23H34N3O10P	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O	Peptides	213.6270211
Phosphoramidon|C00563	564.1728812	-1	[M+Na-2H]-	ZPHBZEQOLSRPAK-XLCYBJAPSA-N	C23H34N3O10P	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O	Peptides	215.5576762
Phosphoramidon|C00563	588.1963812	-1	[M+HCOO]-	ZPHBZEQOLSRPAK-XLCYBJAPSA-N	C23H34N3O10P	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O	Peptides	217.8182242
(3S)-Citryl-CoA|C00566	940.1243472	-1	[M-H]-	IHVFHZGGMJDGGZ-OKWOQZSLSA-N	C27H42N7O22P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CC(=O)O)(C(=O)O)O)O	3-hydroxyacyl CoAs	269.7857353
(3S)-Citryl-CoA|C00566	962.1063472	-1	[M+Na-2H]-	IHVFHZGGMJDGGZ-OKWOQZSLSA-N	C27H42N7O22P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CC(=O)O)(C(=O)O)O)O	3-hydroxyacyl CoAs	274.1370213
(3S)-Citryl-CoA|C00566	986.1298472	-1	[M+HCOO]-	IHVFHZGGMJDGGZ-OKWOQZSLSA-N	C27H42N7O22P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CC(=O)O)(C(=O)O)O)O	3-hydroxyacyl CoAs	278.9351613
4-Aminobenzoate|C00568	136.0403785	-1	[M-H]-	ALYNCZNDIQEVRV-UHFFFAOYSA-N	C7H7NO2	C1=CC(=CC=C1C(=O)O)N	Aminobenzoic acids	125.7192229
4-Aminobenzoate|C00568	158.0223785	-1	[M+Na-2H]-	ALYNCZNDIQEVRV-UHFFFAOYSA-N	C7H7NO2	C1=CC(=CC=C1C(=O)O)N	Aminobenzoic acids	127.3693117
4-Aminobenzoate|C00568	182.0458785	-1	[M+HCOO]-	ALYNCZNDIQEVRV-UHFFFAOYSA-N	C7H7NO2	C1=CC(=CC=C1C(=O)O)N	Aminobenzoic acids	129.2339754
CDP-ethanolamine|C00570	445.0530809	-1	[M-H]-	WVIMUEUQJFPNDK-PEBGCTIMSA-N	C11H20N4O11P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O	CDP-ethanolamines	186.9804155
CDP-ethanolamine|C00570	467.0350809	-1	[M+Na-2H]-	WVIMUEUQJFPNDK-PEBGCTIMSA-N	C11H20N4O11P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O	CDP-ethanolamines	187.3617913
CDP-ethanolamine|C00570	491.0585809	-1	[M+HCOO]-	WVIMUEUQJFPNDK-PEBGCTIMSA-N	C11H20N4O11P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O	CDP-ethanolamines	187.9189309
Cyclohexylamine|C00571	98.09749952	-1	[M-H]-	PAFZNILMFXTMIY-UHFFFAOYSA-N	C6H13N	C1CCC(CC1)N	Cyclohexylamines	120.4415174
Cyclohexylamine|C00571	120.0794995	-1	[M+Na-2H]-	PAFZNILMFXTMIY-UHFFFAOYSA-N	C6H13N	C1CCC(CC1)N	Cyclohexylamines	123.5840342
Cyclohexylamine|C00571	144.1029995	-1	[M+HCOO]-	PAFZNILMFXTMIY-UHFFFAOYSA-N	C6H13N	C1CCC(CC1)N	Cyclohexylamines	127.0669165
3',5'-Cyclic AMP|C00575	328.0452198	-1	[M-H]-	IVOMOUWHDPKRLL-KQYNXXCUSA-N	C10H12N5O6P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	167.0918046
3',5'-Cyclic AMP|C00575	350.0272198	-1	[M+Na-2H]-	IVOMOUWHDPKRLL-KQYNXXCUSA-N	C10H12N5O6P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	166.4163371
3',5'-Cyclic AMP|C00575	374.0507198	-1	[M+HCOO]-	IVOMOUWHDPKRLL-KQYNXXCUSA-N	C10H12N5O6P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	165.7982817
Betaine aldehyde|C00576	101.0845891	-1	[M-H]-	SXKNCCSPZDCRFD-UHFFFAOYSA-N	C5H12NO	C[N+](C)(C)CC=O	Tetraalkylammonium salts	136.0259955
Betaine aldehyde|C00576	123.0665891	-1	[M+Na-2H]-	SXKNCCSPZDCRFD-UHFFFAOYSA-N	C5H12NO	C[N+](C)(C)CC=O	Tetraalkylammonium salts	139.1146307
Betaine aldehyde|C00576	147.0900891	-1	[M+HCOO]-	SXKNCCSPZDCRFD-UHFFFAOYSA-N	C5H12NO	C[N+](C)(C)CC=O	Tetraalkylammonium salts	142.5255962
D-Glyceraldehyde|C00577	89.0243941	-1	[M-H]-	MNQZXJOMYWMBOU-VKHMYHEASA-N	C3H6O3	C([C@H](C=O)O)O	Monosaccharides	123.2145006
D-Glyceraldehyde|C00577	111.0063941	-1	[M+Na-2H]-	MNQZXJOMYWMBOU-VKHMYHEASA-N	C3H6O3	C([C@H](C=O)O)O	Monosaccharides	127.8173692
D-Glyceraldehyde|C00577	135.0298941	-1	[M+HCOO]-	MNQZXJOMYWMBOU-VKHMYHEASA-N	C3H6O3	C([C@H](C=O)O)O	Monosaccharides	132.8783281
Dihydrolipoamide|C00579	206.0678563	-1	[M-H]-	VLYUGYAKYZETRF-UHFFFAOYSA-N	C8H17NOS2	C(CCC(=O)N)CC(CCS)S	Fatty amides	150.9763235
Dihydrolipoamide|C00579	228.0498563	-1	[M+Na-2H]-	VLYUGYAKYZETRF-UHFFFAOYSA-N	C8H17NOS2	C(CCC(=O)N)CC(CCS)S	Fatty amides	152.8798377
Dihydrolipoamide|C00579	252.0733563	-1	[M+HCOO]-	VLYUGYAKYZETRF-UHFFFAOYSA-N	C8H17NOS2	C(CCC(=O)N)CC(CCS)S	Fatty amides	155.0519574
Dimethyl sulfide|C00580	61.01172124	-1	[M-H]-	QMMFVYPAHWMCMS-UHFFFAOYSA-N	C2H6S	CSC	Dialkylthioethers	178.0294531
Dimethyl sulfide|C00580	82.99372124	-1	[M+Na-2H]-	QMMFVYPAHWMCMS-UHFFFAOYSA-N	C2H6S	CSC	Dialkylthioethers	186.4289178
Dimethyl sulfide|C00580	107.0172212	-1	[M+HCOO]-	QMMFVYPAHWMCMS-UHFFFAOYSA-N	C2H6S	CSC	Dialkylthioethers	195.6083246
Guanidinoacetate|C00581	116.0465265	-1	[M-H]-	BPMFZUMJYQTVII-UHFFFAOYSA-N	C3H7N3O2	C(C(=O)O)N=C(N)N	Alpha amino acids and derivatives	122.8268293
Guanidinoacetate|C00581	138.0285265	-1	[M+Na-2H]-	BPMFZUMJYQTVII-UHFFFAOYSA-N	C3H7N3O2	C(C(=O)O)N=C(N)N	Alpha amino acids and derivatives	126.1345812
Guanidinoacetate|C00581	162.0520265	-1	[M+HCOO]-	BPMFZUMJYQTVII-UHFFFAOYSA-N	C3H7N3O2	C(C(=O)O)N=C(N)N	Alpha amino acids and derivatives	129.7905126
Phenylacetyl-CoA|C00582	884.1497741	-1	[M-H]-	ZIGIFDRJFZYEEQ-CECATXLMSA-N	C29H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O	Acyl CoAs	254.2084034
Phenylacetyl-CoA|C00582	906.1317741	-1	[M+Na-2H]-	ZIGIFDRJFZYEEQ-CECATXLMSA-N	C29H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O	Acyl CoAs	258.6555947
Phenylacetyl-CoA|C00582	930.1552741	-1	[M+HCOO]-	ZIGIFDRJFZYEEQ-CECATXLMSA-N	C29H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O	Acyl CoAs	263.5694592
Propane-1,2-diol|C00583	75.04512956	-1	[M-H]-	DNIAPMSPPWPWGF-UHFFFAOYSA-N	C3H8O2	CC(CO)O	1,2-diols	131.2209133
Propane-1,2-diol|C00583	97.02712956	-1	[M+Na-2H]-	DNIAPMSPPWPWGF-UHFFFAOYSA-N	C3H8O2	CC(CO)O	1,2-diols	136.8341642
Propane-1,2-diol|C00583	121.0506296	-1	[M+HCOO]-	DNIAPMSPPWPWGF-UHFFFAOYSA-N	C3H8O2	CC(CO)O	1,2-diols	142.9937957
Prostaglandin E2|C00584	351.2176744	-1	[M-H]-	XEYBRNLFEZDVAW-ARSRFYASSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O	Prostaglandins and related compounds	191.17742
Prostaglandin E2|C00584	373.1996744	-1	[M+Na-2H]-	XEYBRNLFEZDVAW-ARSRFYASSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O	Prostaglandins and related compounds	192.522533
Prostaglandin E2|C00584	397.2231744	-1	[M+HCOO]-	XEYBRNLFEZDVAW-ARSRFYASSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O	Prostaglandins and related compounds	194.1571421
2-Deoxy-D-glucose|C00586	163.0611736	-1	[M-H]-	PMMURAAUARKVCB-CERMHHMHSA-N	C6H12O5	C1[C@H]([C@@H]([C@H](OC1O)CO)O)O	Hexoses	128.6255864
2-Deoxy-D-glucose|C00586	185.0431736	-1	[M+Na-2H]-	PMMURAAUARKVCB-CERMHHMHSA-N	C6H12O5	C1[C@H]([C@@H]([C@H](OC1O)CO)O)O	Hexoses	129.9496214
2-Deoxy-D-glucose|C00586	209.0666736	-1	[M+HCOO]-	PMMURAAUARKVCB-CERMHHMHSA-N	C6H12O5	C1[C@H]([C@@H]([C@H](OC1O)CO)O)O	Hexoses	131.4672472
3-Hydroxybenzoate|C00587	137.0243941	-1	[M-H]-	IJFXRHURBJZNAO-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC(=C1)O)C(=O)O	Hydroxybenzoic acid derivatives	123.0790954
3-Hydroxybenzoate|C00587	159.0063941	-1	[M+Na-2H]-	IJFXRHURBJZNAO-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC(=C1)O)C(=O)O	Hydroxybenzoic acid derivatives	124.6825655
3-Hydroxybenzoate|C00587	183.0298941	-1	[M+HCOO]-	IJFXRHURBJZNAO-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC(=C1)O)C(=O)O	Hydroxybenzoic acid derivatives	126.4941332
Choline phosphate|C00588	183.0665697	-1	[M-H]-	YHHSONZFOIEMCP-UHFFFAOYSA-O	C5H15NO4P	C[N+](C)(C)CCOP(=O)(O)O	Phosphocholines	146.5849995
Choline phosphate|C00588	205.0485697	-1	[M+Na-2H]-	YHHSONZFOIEMCP-UHFFFAOYSA-O	C5H15NO4P	C[N+](C)(C)CCOP(=O)(O)O	Phosphocholines	148.4530255
Choline phosphate|C00588	229.0720697	-1	[M+HCOO]-	YHHSONZFOIEMCP-UHFFFAOYSA-O	C5H15NO4P	C[N+](C)(C)CCOP(=O)(O)O	Phosphocholines	150.5456139
Coniferyl alcohol|C00590	179.0713443	-1	[M-H]-	JMFRWRFFLBVWSI-NSCUHMNNSA-N	C10H12O3	COC1=C(C=CC(=C1)/C=C/CO)O	Methoxyphenols	139.2498304
Coniferyl alcohol|C00590	201.0533443	-1	[M+Na-2H]-	JMFRWRFFLBVWSI-NSCUHMNNSA-N	C10H12O3	COC1=C(C=CC(=C1)/C=C/CO)O	Methoxyphenols	140.1209524
Coniferyl alcohol|C00590	225.0768443	-1	[M+HCOO]-	JMFRWRFFLBVWSI-NSCUHMNNSA-N	C10H12O3	COC1=C(C=CC(=C1)/C=C/CO)O	Methoxyphenols	141.1587625
Sulfoacetaldehyde|C00593	122.9757296	-1	[M-H]-	JTJIXCMSHWPJJE-UHFFFAOYSA-N	C2H4O4S	C(C=O)S(=O)(=O)O	Organosulfonic acids	124.4935073
Sulfoacetaldehyde|C00593	144.9577296	-1	[M+Na-2H]-	JTJIXCMSHWPJJE-UHFFFAOYSA-N	C2H4O4S	C(C=O)S(=O)(=O)O	Organosulfonic acids	128.3699513
Sulfoacetaldehyde|C00593	168.9812296	-1	[M+HCOO]-	JTJIXCMSHWPJJE-UHFFFAOYSA-N	C2H4O4S	C(C=O)S(=O)(=O)O	Organosulfonic acids	132.6389004
2-Hydroxy-2,4-pentadienoate|C00596	113.0243941	-1	[M-H]-	VHTQQDXPNUTMNB-ONEGZZNKSA-N	C5H6O3	C=C/C=C(\C(=O)O)/O	Hydroxy fatty acids	122.1693221
2-Hydroxy-2,4-pentadienoate|C00596	135.0063941	-1	[M+Na-2H]-	VHTQQDXPNUTMNB-ONEGZZNKSA-N	C5H6O3	C=C/C=C(\C(=O)O)/O	Hydroxy fatty acids	125.3030936
2-Hydroxy-2,4-pentadienoate|C00596	159.0298941	-1	[M+HCOO]-	VHTQQDXPNUTMNB-ONEGZZNKSA-N	C5H6O3	C=C/C=C(\C(=O)O)/O	Hydroxy fatty acids	128.7749972
Cholest-4-en-3-one|C00599	383.3319164	-1	[M-H]-	NYOXRYYXRWJDKP-GYKMGIIDSA-N	C27H44O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Cholesterols and derivatives	203.5829197
Cholest-4-en-3-one|C00599	405.3139164	-1	[M+Na-2H]-	NYOXRYYXRWJDKP-GYKMGIIDSA-N	C27H44O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Cholesterols and derivatives	205.2110504
Cholest-4-en-3-one|C00599	429.3374164	-1	[M+HCOO]-	NYOXRYYXRWJDKP-GYKMGIIDSA-N	C27H44O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Cholesterols and derivatives	207.1599461
Phenylacetaldehyde|C00601	119.0502149	-1	[M-H]-	DTUQWGWMVIHBKE-UHFFFAOYSA-N	C8H8O	C1=CC=C(C=C1)CC=O	Phenylacetaldehydes	123.5226233
Phenylacetaldehyde|C00601	141.0322149	-1	[M+Na-2H]-	DTUQWGWMVIHBKE-UHFFFAOYSA-N	C8H8O	C1=CC=C(C=C1)CC=O	Phenylacetaldehydes	125.5007578
Phenylacetaldehyde|C00601	165.0557149	-1	[M+HCOO]-	DTUQWGWMVIHBKE-UHFFFAOYSA-N	C8H8O	C1=CC=C(C=C1)CC=O	Phenylacetaldehydes	127.7229277
(S)-Ureidoglycolate|C00603	133.0254567	-1	[M-H]-	NWZYYCVIOKVTII-SFOWXEAESA-N	C3H6N2O4	[C@H](C(=O)O)(NC(=O)N)O	N-carbamoyl-alpha amino acids	122.5844873
(S)-Ureidoglycolate|C00603	155.0074567	-1	[M+Na-2H]-	NWZYYCVIOKVTII-SFOWXEAESA-N	C3H6N2O4	[C@H](C(=O)O)(NC(=O)N)O	N-carbamoyl-alpha amino acids	125.3064839
(S)-Ureidoglycolate|C00603	179.0309567	-1	[M+HCOO]-	NWZYYCVIOKVTII-SFOWXEAESA-N	C3H6N2O4	[C@H](C(=O)O)(NC(=O)N)O	N-carbamoyl-alpha amino acids	128.3258974
1,10-Phenanthroline|C00604	179.0614483	-1	[M-H]-	DGEZNRSVGBDHLK-UHFFFAOYSA-N	C12H8N2	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	Phenanthrolines	140.9373833
1,10-Phenanthroline|C00604	201.0434483	-1	[M+Na-2H]-	DGEZNRSVGBDHLK-UHFFFAOYSA-N	C12H8N2	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	Phenanthrolines	140.6694331
1,10-Phenanthroline|C00604	225.0669483	-1	[M+HCOO]-	DGEZNRSVGBDHLK-UHFFFAOYSA-N	C12H8N2	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	Phenanthrolines	140.4712155
3-Sulfino-L-alanine|C00606	152.0022788	-1	[M-H]-	ADVPTQAUNPRNPO-REOHCLBHSA-N	C3H7NO4S	C([C@@H](C(=O)O)N)S(=O)O	L-alpha-amino acids	125.9667696
3-Sulfino-L-alanine|C00606	173.9842788	-1	[M+Na-2H]-	ADVPTQAUNPRNPO-REOHCLBHSA-N	C3H7NO4S	C([C@@H](C(=O)O)N)S(=O)O	L-alpha-amino acids	128.639653
3-Sulfino-L-alanine|C00606	198.0077788	-1	[M+HCOO]-	ADVPTQAUNPRNPO-REOHCLBHSA-N	C3H7NO4S	C([C@@H](C(=O)O)N)S(=O)O	L-alpha-amino acids	131.6100937
N-Acetyllactosamine|C00611	382.1354608	-1	[M-H]-	KFEUJDWYNGMDBV-LODBTCKLSA-N	C14H25NO11	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O	Acylaminosugars	185.6696093
N-Acetyllactosamine|C00611	404.1174608	-1	[M+Na-2H]-	KFEUJDWYNGMDBV-LODBTCKLSA-N	C14H25NO11	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O	Acylaminosugars	185.4151039
N-Acetyllactosamine|C00611	428.1409608	-1	[M+HCOO]-	KFEUJDWYNGMDBV-LODBTCKLSA-N	C14H25NO11	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O	Acylaminosugars	185.2759717
N1-Acetylspermidine|C00612	186.1611625	-1	[M-H]-	MQTAVJHICJWXBR-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCNCCCCN	Carboximidic acids	146.8480326
N1-Acetylspermidine|C00612	208.1431625	-1	[M+Na-2H]-	MQTAVJHICJWXBR-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCNCCCCN	Carboximidic acids	148.3912237
N1-Acetylspermidine|C00612	232.1666625	-1	[M+HCOO]-	MQTAVJHICJWXBR-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCNCCCCN	Carboximidic acids	150.1656123
Quercetin 3-sulfate|C00616	380.9921676	-1	[M-H]-	DNAYVNOVGHZZLH-UHFFFAOYSA-N	C15H10O10S	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O	3-sulfated flavonoids	176.9901479
Quercetin 3-sulfate|C00616	402.9741676	-1	[M+Na-2H]-	DNAYVNOVGHZZLH-UHFFFAOYSA-N	C15H10O10S	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O	3-sulfated flavonoids	176.5145579
Quercetin 3-sulfate|C00616	426.9976676	-1	[M+HCOO]-	DNAYVNOVGHZZLH-UHFFFAOYSA-N	C15H10O10S	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O	3-sulfated flavonoids	176.1368213
3-Dehydro-L-gulonate|C00618	193.0353527	-1	[M-H]-	WTAHRPBPWHCMHW-LWKDLAHASA-N	C6H10O7	C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	132.7475813
3-Dehydro-L-gulonate|C00618	215.0173527	-1	[M+Na-2H]-	WTAHRPBPWHCMHW-LWKDLAHASA-N	C6H10O7	C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	133.7962909
3-Dehydro-L-gulonate|C00618	239.0408527	-1	[M+HCOO]-	WTAHRPBPWHCMHW-LWKDLAHASA-N	C6H10O7	C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	135.0201914
3-Oxo-Delta4-steroid|C00619	271.2067157	-1	[M-H]-	MSEZLHAVPJYYIQ-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4=CC(=O)CCC4(C3CC2)C	Androgens and derivatives	176.770872
3-Oxo-Delta4-steroid|C00619	293.1887157	-1	[M+Na-2H]-	MSEZLHAVPJYYIQ-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4=CC(=O)CCC4(C3CC2)C	Androgens and derivatives	176.8206369
3-Oxo-Delta4-steroid|C00619	317.2122157	-1	[M+HCOO]-	MSEZLHAVPJYYIQ-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4=CC(=O)CCC4(C3CC2)C	Androgens and derivatives	177.0070189
alpha-D-Ribose 1-phosphate|C00620	229.011854	-1	[M-H]-	YXJDFQJKERBOBM-TXICZTDVSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Pentoses	140.0760877
alpha-D-Ribose 1-phosphate|C00620	250.993854	-1	[M+Na-2H]-	YXJDFQJKERBOBM-TXICZTDVSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Pentoses	140.7321846
alpha-D-Ribose 1-phosphate|C00620	275.017354	-1	[M+HCOO]-	YXJDFQJKERBOBM-TXICZTDVSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Pentoses	141.5334904
N-Acetyl-L-glutamate|C00624	188.0564225	-1	[M-H]-	RFMMMVDNIPUKGG-YFKPBYRVSA-N	C7H11NO5	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	137.2412138
N-Acetyl-L-glutamate|C00624	210.0384225	-1	[M+Na-2H]-	RFMMMVDNIPUKGG-YFKPBYRVSA-N	C7H11NO5	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	138.505737
N-Acetyl-L-glutamate|C00624	234.0619225	-1	[M+HCOO]-	RFMMMVDNIPUKGG-YFKPBYRVSA-N	C7H11NO5	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	139.9646729
Pyridoxine phosphate|C00627	248.0329238	-1	[M-H]-	WHOMFKWHIQZTHY-UHFFFAOYSA-N	C8H12NO6P	CC1=NC=C(C(=C1O)CO)COP(=O)(O)O	Pyridoxine-5'-phosphates	149.0909248
Pyridoxine phosphate|C00627	270.0149238	-1	[M+Na-2H]-	WHOMFKWHIQZTHY-UHFFFAOYSA-N	C8H12NO6P	CC1=NC=C(C(=C1O)CO)COP(=O)(O)O	Pyridoxine-5'-phosphates	149.5748177
Pyridoxine phosphate|C00627	294.0384238	-1	[M+HCOO]-	WHOMFKWHIQZTHY-UHFFFAOYSA-N	C8H12NO6P	CC1=NC=C(C(=C1O)CO)COP(=O)(O)O	Pyridoxine-5'-phosphates	150.2005603
2,5-Dihydroxybenzoate|C00628	153.0193087	-1	[M-H]-	WXTMDXOMEHJXQO-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1O)C(=O)O)O	Hydroxybenzoic acid derivatives	125.7083044
2,5-Dihydroxybenzoate|C00628	175.0013087	-1	[M+Na-2H]-	WXTMDXOMEHJXQO-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1O)C(=O)O)O	Hydroxybenzoic acid derivatives	126.9837331
2,5-Dihydroxybenzoate|C00628	199.0248087	-1	[M+HCOO]-	WXTMDXOMEHJXQO-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1O)C(=O)O)O	Hydroxybenzoic acid derivatives	128.4410641
2-Methylpropanoyl-CoA|C00630	836.1497741	-1	[M-H]-	AEWHYWSPVRZHCT-NDZSKPAWSA-N	C25H42N7O17P3S	CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	251.4005735
2-Methylpropanoyl-CoA|C00630	858.1317741	-1	[M+Na-2H]-	AEWHYWSPVRZHCT-NDZSKPAWSA-N	C25H42N7O17P3S	CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	255.6002033
2-Methylpropanoyl-CoA|C00630	882.1552741	-1	[M+HCOO]-	AEWHYWSPVRZHCT-NDZSKPAWSA-N	C25H42N7O17P3S	CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	260.2632337
2-Phospho-D-glycerate|C00631	184.9856393	-1	[M-H]-	GXIURPTVHJPJLF-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)OP(=O)(O)O)O	Sugar acids and derivatives	128.9833407
2-Phospho-D-glycerate|C00631	206.9676393	-1	[M+Na-2H]-	GXIURPTVHJPJLF-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)OP(=O)(O)O)O	Sugar acids and derivatives	130.8584902
2-Phospho-D-glycerate|C00631	230.9911393	-1	[M+HCOO]-	GXIURPTVHJPJLF-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)OP(=O)(O)O)O	Sugar acids and derivatives	132.9659756
3-Hydroxyanthranilate|C00632	152.0352931	-1	[M-H]-	WJXSWCUQABXPFS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C(=C1)O)N)C(=O)O	Hydroxybenzoic acid derivatives	126.8421936
3-Hydroxyanthranilate|C00632	174.0172931	-1	[M+Na-2H]-	WJXSWCUQABXPFS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C(=C1)O)N)C(=O)O	Hydroxybenzoic acid derivatives	128.1660992
3-Hydroxyanthranilate|C00632	198.0407931	-1	[M+HCOO]-	WJXSWCUQABXPFS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C(=C1)O)N)C(=O)O	Hydroxybenzoic acid derivatives	129.6772262
4-Hydroxybenzaldehyde|C00633	121.0294795	-1	[M-H]-	RGHHSNMVTDWUBI-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC=C1C=O)O	Hydroxybenzaldehydes	122.0539275
4-Hydroxybenzaldehyde|C00633	143.0114795	-1	[M+Na-2H]-	RGHHSNMVTDWUBI-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC=C1C=O)O	Hydroxybenzaldehydes	124.0349426
4-Hydroxybenzaldehyde|C00633	167.0349795	-1	[M+HCOO]-	RGHHSNMVTDWUBI-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC=C1C=O)O	Hydroxybenzaldehydes	126.2561011
Indole-3-acetaldehyde|C00637	158.061114	-1	[M-H]-	WHOOUMGHGSPMGR-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C(=CN2)CC=O	3-alkylindoles	134.3093908
Indole-3-acetaldehyde|C00637	180.043114	-1	[M+Na-2H]-	WHOOUMGHGSPMGR-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C(=CN2)CC=O	3-alkylindoles	134.8700652
Indole-3-acetaldehyde|C00637	204.066614	-1	[M+HCOO]-	WHOOUMGHGSPMGR-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C(=CN2)CC=O	3-alkylindoles	135.5620968
Prostaglandin F2alpha|C00639	353.2333245	-1	[M-H]-	PXGPLTODNUVGFL-YNNPMVKQSA-N	C20H34O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O	Prostaglandins and related compounds	191.7800531
Prostaglandin F2alpha|C00639	375.2153245	-1	[M+Na-2H]-	PXGPLTODNUVGFL-YNNPMVKQSA-N	C20H34O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O	Prostaglandins and related compounds	193.135175
Prostaglandin F2alpha|C00639	399.2388245	-1	[M+HCOO]-	PXGPLTODNUVGFL-YNNPMVKQSA-N	C20H34O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O	Prostaglandins and related compounds	194.7819126
4-Hydroxyphenylacetate|C00642	151.0400442	-1	[M-H]-	XQXPVVBIMDBYFF-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1CC(=O)O)O	1-hydroxy-2-unsubstituted benzenoids	129.7680626
4-Hydroxyphenylacetate|C00642	173.0220442	-1	[M+Na-2H]-	XQXPVVBIMDBYFF-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1CC(=O)O)O	1-hydroxy-2-unsubstituted benzenoids	131.0450488
4-Hydroxyphenylacetate|C00642	197.0455442	-1	[M+HCOO]-	XQXPVVBIMDBYFF-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1CC(=O)O)O	1-hydroxy-2-unsubstituted benzenoids	132.5108305
5-Hydroxy-L-tryptophan|C00643	219.0774923	-1	[M-H]-	LDCYZAJDBXYCGN-VIFPVBQESA-N	C11H12N2O3	C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N	Serotonins	149.1947201
5-Hydroxy-L-tryptophan|C00643	241.0594923	-1	[M+Na-2H]-	LDCYZAJDBXYCGN-VIFPVBQESA-N	C11H12N2O3	C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N	Serotonins	149.236259
5-Hydroxy-L-tryptophan|C00643	265.0829923	-1	[M+HCOO]-	LDCYZAJDBXYCGN-VIFPVBQESA-N	C11H12N2O3	C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N	Serotonins	149.3827063
D-Mannitol 1-phosphate|C00644	261.0380688	-1	[M-H]-	GACTWZZMVMUKNG-KVTDHHQDSA-N	C6H15O9P	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	148.5374782
D-Mannitol 1-phosphate|C00644	283.0200688	-1	[M+Na-2H]-	GACTWZZMVMUKNG-KVTDHHQDSA-N	C6H15O9P	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	149.1942379
D-Mannitol 1-phosphate|C00644	307.0435688	-1	[M+HCOO]-	GACTWZZMVMUKNG-KVTDHHQDSA-N	C6H15O9P	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	150.0100261
Pyridoxamine phosphate|C00647	247.0489083	-1	[M-H]-	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	C8H13N2O5P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O	Pyridoxamine 5'-phosphates	149.8284249
Pyridoxamine phosphate|C00647	269.0309083	-1	[M+Na-2H]-	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	C8H13N2O5P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O	Pyridoxamine 5'-phosphates	150.3429148
Pyridoxamine phosphate|C00647	293.0544083	-1	[M+HCOO]-	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	C8H13N2O5P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O	Pyridoxamine 5'-phosphates	151.0027619
4-Hydroxymandelonitrile|C00650	148.0403785	-1	[M-H]-	HOOOPXDSCKBLFG-UHFFFAOYSA-N	C8H7NO2	C1=CC(=CC=C1C(C#N)O)O	1-hydroxy-2-unsubstituted benzenoids	129.2681209
4-Hydroxymandelonitrile|C00650	170.0223785	-1	[M+Na-2H]-	HOOOPXDSCKBLFG-UHFFFAOYSA-N	C8H7NO2	C1=CC(=CC=C1C(C#N)O)O	1-hydroxy-2-unsubstituted benzenoids	130.5231487
4-Hydroxymandelonitrile|C00650	194.0458785	-1	[M+HCOO]-	HOOOPXDSCKBLFG-UHFFFAOYSA-N	C8H7NO2	C1=CC(=CC=C1C(C#N)O)O	1-hydroxy-2-unsubstituted benzenoids	131.9640399
4-Methylene-L-glutamate|C00651	158.0458578	-1	[M-H]-	RCCMXKJGURLWPB-BYPYZUCNSA-N	C6H9NO4	C=C(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	129.574169
4-Methylene-L-glutamate|C00651	180.0278578	-1	[M+Na-2H]-	RCCMXKJGURLWPB-BYPYZUCNSA-N	C6H9NO4	C=C(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	131.4174605
4-Methylene-L-glutamate|C00651	204.0513578	-1	[M+HCOO]-	RCCMXKJGURLWPB-BYPYZUCNSA-N	C6H9NO4	C=C(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	133.4969058
D-Arabinono-1,4-lactone|C00652	147.0298734	-1	[M-H]-	CUOKHACJLGPRHD-JJYYJPOSSA-N	C5H8O5	C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O	Pentoses	123.9248053
D-Arabinono-1,4-lactone|C00652	169.0118734	-1	[M+Na-2H]-	CUOKHACJLGPRHD-JJYYJPOSSA-N	C5H8O5	C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O	Pentoses	125.556454
D-Arabinono-1,4-lactone|C00652	193.0353734	-1	[M+HCOO]-	CUOKHACJLGPRHD-JJYYJPOSSA-N	C5H8O5	C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O	Pentoses	127.4003908
Xanthosine 5'-phosphate|C00655	363.0347147	-1	[M-H]-	DCTLYFZHFGENCW-UUOKFMHZSA-N	C10H13N4O9P	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O	Purine ribonucleoside monophosphates	171.3504818
Xanthosine 5'-phosphate|C00655	385.0167147	-1	[M+Na-2H]-	DCTLYFZHFGENCW-UUOKFMHZSA-N	C10H13N4O9P	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O	Purine ribonucleoside monophosphates	170.9121528
Xanthosine 5'-phosphate|C00655	409.0402147	-1	[M+HCOO]-	DCTLYFZHFGENCW-UUOKFMHZSA-N	C10H13N4O9P	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O	Purine ribonucleoside monophosphates	170.5592272
2-Aceto-2-hydroxybutanoate|C00659	145.0506089	-1	[M-H]-	VUQLHQFKACOHNZ-UHFFFAOYSA-N	C6H10O4	CCC(C(=O)C)(C(=O)O)O	Short-chain keto acids and derivatives	126.5147032
2-Aceto-2-hydroxybutanoate|C00659	167.0326089	-1	[M+Na-2H]-	VUQLHQFKACOHNZ-UHFFFAOYSA-N	C6H10O4	CCC(C(=O)C)(C(=O)O)O	Short-chain keto acids and derivatives	128.7875151
2-Aceto-2-hydroxybutanoate|C00659	191.0561089	-1	[M+HCOO]-	VUQLHQFKACOHNZ-UHFFFAOYSA-N	C6H10O4	CCC(C(=O)C)(C(=O)O)O	Short-chain keto acids and derivatives	131.3308531
5-Formiminotetrahydrofolate|C00664	471.1745807	-1	[M-H]-	YCWUVLPMLLBDCU-STQMWFEESA-N	C20H24N8O6	C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	200.3570152
5-Formiminotetrahydrofolate|C00664	493.1565807	-1	[M+Na-2H]-	YCWUVLPMLLBDCU-STQMWFEESA-N	C20H24N8O6	C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	201.1512802
5-Formiminotetrahydrofolate|C00664	517.1800807	-1	[M+HCOO]-	YCWUVLPMLLBDCU-STQMWFEESA-N	C20H24N8O6	C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	202.1665611
beta-D-Fructose 2,6-bisphosphate|C00665	338.9887493	-1	[M-H]-	YXWOAJXNVLXPMU-ZXXMMSQZSA-N	C6H14O12P2	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	159.6517563
beta-D-Fructose 2,6-bisphosphate|C00665	360.9707493	-1	[M+Na-2H]-	YXWOAJXNVLXPMU-ZXXMMSQZSA-N	C6H14O12P2	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	159.7343202
beta-D-Fructose 2,6-bisphosphate|C00665	384.9942493	-1	[M+HCOO]-	YXWOAJXNVLXPMU-ZXXMMSQZSA-N	C6H14O12P2	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	159.9397169
LL-2,6-Diaminoheptanedioate|C00666	189.088057	-1	[M-H]-	GMKMEZVLHJARHF-WHFBIAKZSA-N	C7H14N2O4	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N	Alpha amino acids	136.6044161
LL-2,6-Diaminoheptanedioate|C00666	211.070057	-1	[M+Na-2H]-	GMKMEZVLHJARHF-WHFBIAKZSA-N	C7H14N2O4	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N	Alpha amino acids	137.6970276
LL-2,6-Diaminoheptanedioate|C00666	235.093557	-1	[M+HCOO]-	GMKMEZVLHJARHF-WHFBIAKZSA-N	C7H14N2O4	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N	Alpha amino acids	138.9759091
gamma-L-Glutamyl-L-cysteine|C00669	249.0550427	-1	[M-H]-	RITKHVBHSGLULN-WHFBIAKZSA-N	C8H14N2O5S	C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N	N-acyl-alpha amino acids	151.4742172
gamma-L-Glutamyl-L-cysteine|C00669	271.0370427	-1	[M+Na-2H]-	RITKHVBHSGLULN-WHFBIAKZSA-N	C8H14N2O5S	C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N	N-acyl-alpha amino acids	152.2761869
gamma-L-Glutamyl-L-cysteine|C00669	295.0605427	-1	[M+HCOO]-	RITKHVBHSGLULN-WHFBIAKZSA-N	C8H14N2O5S	C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N	N-acyl-alpha amino acids	153.2484719
sn-Glycero-3-phosphocholine|C00670	257.1033492	-1	[M-H]-	SUHOQUVVVLNYQR-MRVPVSSYSA-O	C8H21NO6P	C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O	Glycerophosphocholines	163.4830789
sn-Glycero-3-phosphocholine|C00670	279.0853492	-1	[M+Na-2H]-	SUHOQUVVVLNYQR-MRVPVSSYSA-O	C8H21NO6P	C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O	Glycerophosphocholines	164.6681577
sn-Glycero-3-phosphocholine|C00670	303.1088492	-1	[M+HCOO]-	SUHOQUVVVLNYQR-MRVPVSSYSA-O	C8H21NO6P	C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O	Glycerophosphocholines	166.034901
(S)-3-Methyl-2-oxopentanoic acid|C00671	129.0556943	-1	[M-H]-	JVQYSWDUAOAHFM-BYPYZUCNSA-N	C6H10O3	CC[C@H](C)C(=O)C(=O)O	Short-chain keto acids and derivatives	128.0458945
(S)-3-Methyl-2-oxopentanoic acid|C00671	151.0376943	-1	[M+Na-2H]-	JVQYSWDUAOAHFM-BYPYZUCNSA-N	C6H10O3	CC[C@H](C)C(=O)C(=O)O	Short-chain keto acids and derivatives	130.7848205
(S)-3-Methyl-2-oxopentanoic acid|C00671	175.0611943	-1	[M+HCOO]-	JVQYSWDUAOAHFM-BYPYZUCNSA-N	C6H10O3	CC[C@H](C)C(=O)C(=O)O	Short-chain keto acids and derivatives	133.8344769
2-Deoxy-D-ribose 1-phosphate|C00672	213.0169394	-1	[M-H]-	KBDKAJNTYKVSEK-VPENINKCSA-N	C5H11O7P	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O	Pentoses	138.1974715
2-Deoxy-D-ribose 1-phosphate|C00672	234.9989394	-1	[M+Na-2H]-	KBDKAJNTYKVSEK-VPENINKCSA-N	C5H11O7P	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O	Pentoses	139.0909185
2-Deoxy-D-ribose 1-phosphate|C00672	259.0224394	-1	[M+HCOO]-	KBDKAJNTYKVSEK-VPENINKCSA-N	C5H11O7P	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O	Pentoses	140.1476224
2-Deoxy-D-ribose 5-phosphate|C00673	213.0169394	-1	[M-H]-	KKZFLSZAWCYPOC-PYHARJCCSA-N	C5H11O7P	C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O	Pentose phosphates	138.1910443
2-Deoxy-D-ribose 5-phosphate|C00673	234.9989394	-1	[M+Na-2H]-	KKZFLSZAWCYPOC-PYHARJCCSA-N	C5H11O7P	C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O	Pentose phosphates	139.0850439
2-Deoxy-D-ribose 5-phosphate|C00673	259.0224394	-1	[M+HCOO]-	KKZFLSZAWCYPOC-PYHARJCCSA-N	C5H11O7P	C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O	Pentose phosphates	140.1423479
5alpha-Androstane-3,17-dione|C00674	287.2016304	-1	[M-H]-	RAJWOBJTTGJROA-WZNAKSSCSA-N	C19H28O2	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	178.8379811
5alpha-Androstane-3,17-dione|C00674	309.1836304	-1	[M+Na-2H]-	RAJWOBJTTGJROA-WZNAKSSCSA-N	C19H28O2	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	178.9246578
5alpha-Androstane-3,17-dione|C00674	333.2071304	-1	[M+HCOO]-	RAJWOBJTTGJROA-WZNAKSSCSA-N	C19H28O2	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	179.1551842
5-Dehydro-4-deoxy-D-glucarate|C00679	191.0197027	-1	[M-H]-	QUURPCHWPQNNGL-ZAFYKAAXSA-N	C6H8O7	C([C@@H]([C@H](C(=O)O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	132.9500808
5-Dehydro-4-deoxy-D-glucarate|C00679	213.0017027	-1	[M+Na-2H]-	QUURPCHWPQNNGL-ZAFYKAAXSA-N	C6H8O7	C([C@@H]([C@H](C(=O)O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	134.0298092
5-Dehydro-4-deoxy-D-glucarate|C00679	237.0252027	-1	[M+HCOO]-	QUURPCHWPQNNGL-ZAFYKAAXSA-N	C6H8O7	C([C@@H]([C@H](C(=O)O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	135.2863421
2-Hydroxymuconate semialdehyde|C00682	141.0193087	-1	[M-H]-	MTOBWJUHQXQURZ-ZPUQHVIOSA-N	C6H6O4	C(=C/C(=O)C(=O)O)\C=C\O	Medium-chain keto acids and derivatives	126.4547167
2-Hydroxymuconate semialdehyde|C00682	163.0013087	-1	[M+Na-2H]-	MTOBWJUHQXQURZ-ZPUQHVIOSA-N	C6H6O4	C(=C/C(=O)C(=O)O)\C=C\O	Medium-chain keto acids and derivatives	128.5431771
2-Hydroxymuconate semialdehyde|C00682	187.0248087	-1	[M+HCOO]-	MTOBWJUHQXQURZ-ZPUQHVIOSA-N	C6H6O4	C(=C/C(=O)C(=O)O)\C=C\O	Medium-chain keto acids and derivatives	130.8872588
(S)-Methylmalonyl-CoA|C00683	866.1239533	-1	[M-H]-	MZFOKIKEPGUZEN-IBNUZSNCSA-N	C25H40N7O19P3S	C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	256.6223308
(S)-Methylmalonyl-CoA|C00683	888.1059533	-1	[M+Na-2H]-	MZFOKIKEPGUZEN-IBNUZSNCSA-N	C25H40N7O19P3S	C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	260.7782954
(S)-Methylmalonyl-CoA|C00683	912.1294533	-1	[M+HCOO]-	MZFOKIKEPGUZEN-IBNUZSNCSA-N	C25H40N7O19P3S	C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	265.386786
2-Dehydro-3-deoxy-L-arabinonate|C00684	147.0298734	-1	[M-H]-	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	C5H8O5	C([C@H](CO)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	126.2863051
2-Dehydro-3-deoxy-L-arabinonate|C00684	169.0118734	-1	[M+Na-2H]-	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	C5H8O5	C([C@H](CO)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	128.4425228
2-Dehydro-3-deoxy-L-arabinonate|C00684	193.0353734	-1	[M+HCOO]-	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	C5H8O5	C([C@H](CO)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	130.8585487
dTDP-4-dehydro-beta-L-rhamnose|C00688	545.0578915	-1	[M-H]-	PSXWNITXWWECNY-LPVGZGSHSA-N	C16H24N2O15P2	C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O	Pyrimidine nucleotide sugars	206.3838295
dTDP-4-dehydro-beta-L-rhamnose|C00688	567.0398915	-1	[M+Na-2H]-	PSXWNITXWWECNY-LPVGZGSHSA-N	C16H24N2O15P2	C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O	Pyrimidine nucleotide sugars	207.550991
dTDP-4-dehydro-beta-L-rhamnose|C00688	591.0633915	-1	[M+HCOO]-	PSXWNITXWWECNY-LPVGZGSHSA-N	C16H24N2O15P2	C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O	Pyrimidine nucleotide sugars	208.9736322
alpha,alpha'-Trehalose 6-phosphate|C00689	421.0752422	-1	[M-H]-	LABSPYBHMPDTEL-LIZSDCNHSA-N	C12H23O14P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O	Disaccharide phosphates	185.226009
alpha,alpha'-Trehalose 6-phosphate|C00689	443.0572422	-1	[M+Na-2H]-	LABSPYBHMPDTEL-LIZSDCNHSA-N	C12H23O14P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O	Disaccharide phosphates	185.0746236
alpha,alpha'-Trehalose 6-phosphate|C00689	467.0807422	-1	[M+HCOO]-	LABSPYBHMPDTEL-LIZSDCNHSA-N	C12H23O14P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O	Disaccharide phosphates	185.0511109
2,4,6/3,5-Pentahydroxycyclohexanone|C00691	177.0404381	-1	[M-H]-	VYEGBDHSGHXOGT-ZLIBEWLCSA-N	C6H10O6	[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O	Cyclitols and derivatives	127.9691544
2,4,6/3,5-Pentahydroxycyclohexanone|C00691	199.0224381	-1	[M+Na-2H]-	VYEGBDHSGHXOGT-ZLIBEWLCSA-N	C6H10O6	[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O	Cyclitols and derivatives	128.8803182
2,4,6/3,5-Pentahydroxycyclohexanone|C00691	223.0459381	-1	[M+HCOO]-	VYEGBDHSGHXOGT-ZLIBEWLCSA-N	C6H10O6	[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O	Cyclitols and derivatives	129.944014
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate|C00692	878.1751062	-1	[M-H]-	OJZCATPXPWFLHF-HPUCEMLMSA-N	C28H43N5O23P2	C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	273.5269318
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate|C00692	900.1571062	-1	[M+Na-2H]-	OJZCATPXPWFLHF-HPUCEMLMSA-N	C28H43N5O23P2	C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	277.5391674
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate|C00692	924.1806062	-1	[M+HCOO]-	OJZCATPXPWFLHF-HPUCEMLMSA-N	C28H43N5O23P2	C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	282.0022088
Cholic acid|C00695	407.2802747	-1	[M-H]-	BHQCQFFYRZLCQQ-OELDTZBJSA-N	C24H40O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	200.9470873
Cholic acid|C00695	429.2622747	-1	[M+Na-2H]-	BHQCQFFYRZLCQQ-OELDTZBJSA-N	C24H40O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	202.358591
Cholic acid|C00695	453.2857747	-1	[M+HCOO]-	BHQCQFFYRZLCQQ-OELDTZBJSA-N	C24H40O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	204.0656519
Prostaglandin D2|C00696	351.2176744	-1	[M-H]-	BHMBVRSPMRCCGG-OUTUXVNYSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	191.17742
Prostaglandin D2|C00696	373.1996744	-1	[M+Na-2H]-	BHMBVRSPMRCCGG-OUTUXVNYSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	192.522533
Prostaglandin D2|C00696	397.2231744	-1	[M+HCOO]-	BHMBVRSPMRCCGG-OUTUXVNYSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	194.1571421
XTP|C00700	522.9673758	-1	[M-H]-	CAEFEWVYEZABLA-UUOKFMHZSA-N	C10H15N4O15P3	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O	Purine ribonucleoside triphosphates	191.2429906
XTP|C00700	544.9493758	-1	[M+Na-2H]-	CAEFEWVYEZABLA-UUOKFMHZSA-N	C10H15N4O15P3	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O	Purine ribonucleoside triphosphates	191.5332067
XTP|C00700	568.9728758	-1	[M+HCOO]-	CAEFEWVYEZABLA-UUOKFMHZSA-N	C10H15N4O15P3	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O	Purine ribonucleoside triphosphates	191.993938
Mercury(2+)|C00703	200.963343	-1	[M-H]-	BQPIGGFYSBELGY-UHFFFAOYSA-N	Hg	[Hg+2]	NA	209.88809
Mercury(2+)|C00703	222.945343	-1	[M+Na-2H]-	BQPIGGFYSBELGY-UHFFFAOYSA-N	Hg	[Hg+2]	NA	221.4288876
Mercury(2+)|C00703	246.968843	-1	[M+HCOO]-	BQPIGGFYSBELGY-UHFFFAOYSA-N	Hg	[Hg+2]	NA	233.9821328
dCDP|C00705	386.0159671	-1	[M-H]-	FTDHDKPUHBLBTL-SHYZEUOFSA-N	C9H15N3O10P2	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O	Organic pyrophosphates	173.3973974
dCDP|C00705	407.9979671	-1	[M+Na-2H]-	FTDHDKPUHBLBTL-SHYZEUOFSA-N	C9H15N3O10P2	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O	Organic pyrophosphates	173.4107211
dCDP|C00705	432.0214671	-1	[M+HCOO]-	FTDHDKPUHBLBTL-SHYZEUOFSA-N	C9H15N3O10P2	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O	Organic pyrophosphates	173.5541239
Iodide|C00708	125.897173	-1	[M-H]-	XMBWDFGMSWQBCA-UHFFFAOYSA-M	I	[I-]	Homogeneous halogens	176.424885
Iodide|C00708	147.879173	-1	[M+Na-2H]-	XMBWDFGMSWQBCA-UHFFFAOYSA-M	I	[I-]	Homogeneous halogens	188.1848422
Iodide|C00708	171.902673	-1	[M+HCOO]-	XMBWDFGMSWQBCA-UHFFFAOYSA-M	I	[I-]	Homogeneous halogens	200.9998845
(9Z)-Octadecenoic acid|C00712	281.2485806	-1	[M-H]-	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	C18H34O2	CCCCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	179.4275268
(9Z)-Octadecenoic acid|C00712	303.2305806	-1	[M+Na-2H]-	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	C18H34O2	CCCCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	180.9997853
(9Z)-Octadecenoic acid|C00712	327.2540806	-1	[M+HCOO]-	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	C18H34O2	CCCCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	182.8765924
Panose|C00713	503.1617352	-1	[M-H]-	OWEGMIWEEQEYGQ-UCFFOQEWSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O	Oligosaccharides	206.2826537
Panose|C00713	525.1437352	-1	[M+Na-2H]-	OWEGMIWEEQEYGQ-UCFFOQEWSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O	Oligosaccharides	206.3079622
Panose|C00713	549.1672352	-1	[M+HCOO]-	OWEGMIWEEQEYGQ-UCFFOQEWSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O	Oligosaccharides	206.4959104
Pterin|C00715	162.0421098	-1	[M-H]-	HNXQXTQTPAJEJL-UHFFFAOYSA-N	C6H5N5O	C1=CN=C2C(=N1)C(=O)N=C(N2)N	Pterins and derivatives	130.7123427
Pterin|C00715	184.0241098	-1	[M+Na-2H]-	HNXQXTQTPAJEJL-UHFFFAOYSA-N	C6H5N5O	C1=CN=C2C(=N1)C(=O)N=C(N2)N	Pterins and derivatives	131.3505364
Pterin|C00715	208.0476098	-1	[M+HCOO]-	HNXQXTQTPAJEJL-UHFFFAOYSA-N	C6H5N5O	C1=CN=C2C(=N1)C(=O)N=C(N2)N	Pterins and derivatives	132.1130701
Betaine|C00719	116.0716787	-1	[M-H]-	KWIUHFFTVRNATP-UHFFFAOYSA-N	C5H11NO2	C[N+](C)(C)CC(=O)[O-]	Alpha amino acids	133.4923698
Betaine|C00719	138.0536787	-1	[M+Na-2H]-	KWIUHFFTVRNATP-UHFFFAOYSA-N	C5H11NO2	C[N+](C)(C)CC(=O)[O-]	Alpha amino acids	136.0972151
Betaine|C00719	162.0771787	-1	[M+HCOO]-	KWIUHFFTVRNATP-UHFFFAOYSA-N	C5H11NO2	C[N+](C)(C)CC(=O)[O-]	Alpha amino acids	138.9814825
Lipoate|C00725	205.0362218	-1	[M-H]-	AGBQKNBQESQNJD-UHFFFAOYSA-N	C8H14O2S2	C1CSSC1CCCCC(=O)O	Lipoic acids and derivatives	149.6478309
Lipoate|C00725	227.0182218	-1	[M+Na-2H]-	AGBQKNBQESQNJD-UHFFFAOYSA-N	C8H14O2S2	C1CSSC1CCCCC(=O)O	Lipoic acids and derivatives	150.9113711
Lipoate|C00725	251.0417218	-1	[M+HCOO]-	AGBQKNBQESQNJD-UHFFFAOYSA-N	C8H14O2S2	C1CSSC1CCCCC(=O)O	Lipoic acids and derivatives	152.382649
Orcinol|C00727	123.0451296	-1	[M-H]-	OIPPWFOQEKKFEE-UHFFFAOYSA-N	C7H8O2	CC1=CC(=CC(=C1)O)O	Resorcinols	120.2131918
Orcinol|C00727	145.0271296	-1	[M+Na-2H]-	OIPPWFOQEKKFEE-UHFFFAOYSA-N	C7H8O2	CC1=CC(=CC(=C1)O)O	Resorcinols	122.2704504
Orcinol|C00727	169.0506296	-1	[M+HCOO]-	OIPPWFOQEKKFEE-UHFFFAOYSA-N	C7H8O2	CC1=CC(=CC(=C1)O)O	Resorcinols	124.5742441
Tropine|C00729	140.1080642	-1	[M-H]-	CYHOMWAPJJPNMW-UHFFFAOYSA-N	C8H15NO	CN1C2CCC1CC(C2)O	Tropane alkaloids	131.3487901
Tropine|C00729	162.0900642	-1	[M+Na-2H]-	CYHOMWAPJJPNMW-UHFFFAOYSA-N	C8H15NO	CN1C2CCC1CC(C2)O	Tropane alkaloids	132.7813661
Tropine|C00729	186.1135642	-1	[M+HCOO]-	CYHOMWAPJJPNMW-UHFFFAOYSA-N	C8H15NO	CN1C2CCC1CC(C2)O	Tropane alkaloids	134.4143394
Ubenimex|C00732	307.1663074	-1	[M-H]-	VGGGPCQERPFHOB-MCIONIFRSA-N	C16H24N2O4	CC(C)C[C@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O	Hybrid peptides	174.5895215
Ubenimex|C00732	329.1483074	-1	[M+Na-2H]-	VGGGPCQERPFHOB-MCIONIFRSA-N	C16H24N2O4	CC(C)C[C@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O	Hybrid peptides	175.1477121
Ubenimex|C00732	353.1718074	-1	[M+HCOO]-	VGGGPCQERPFHOB-MCIONIFRSA-N	C16H24N2O4	CC(C)C[C@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O	Hybrid peptides	175.8899387
Cortisol|C00735	361.2020243	-1	[M-H]-	JYGXADMDTFJGBT-VWUMJDOOSA-N	C21H30O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	192.2139568
Cortisol|C00735	383.1840243	-1	[M+Na-2H]-	JYGXADMDTFJGBT-VWUMJDOOSA-N	C21H30O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	192.6653545
Cortisol|C00735	407.2075243	-1	[M+HCOO]-	JYGXADMDTFJGBT-VWUMJDOOSA-N	C21H30O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	193.3115341
Diacetyl|C00741	85.02947948	-1	[M-H]-	QSJXEFYPDANLFS-UHFFFAOYSA-N	C4H6O2	CC(=O)C(=O)C	Alpha-diketones	124.422619
Diacetyl|C00741	107.0114795	-1	[M+Na-2H]-	QSJXEFYPDANLFS-UHFFFAOYSA-N	C4H6O2	CC(=O)C(=O)C	Alpha-diketones	129.0468235
Diacetyl|C00741	131.0349795	-1	[M+HCOO]-	QSJXEFYPDANLFS-UHFFFAOYSA-N	C4H6O2	CC(=O)C(=O)C	Alpha-diketones	134.1331236
Macrocin|C00744	900.4962005	-1	[M-H]-	UFUYRGNJTFAODM-HQCAVAADSA-N	C45H75NO17	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)OC	Aminoglycosides	278.4815546
Macrocin|C00744	922.4782005	-1	[M+Na-2H]-	UFUYRGNJTFAODM-HQCAVAADSA-N	C45H75NO17	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)OC	Aminoglycosides	285.4032126
Macrocin|C00744	946.5017005	-1	[M+HCOO]-	UFUYRGNJTFAODM-HQCAVAADSA-N	C45H75NO17	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)OC	Aminoglycosides	292.995581
Nicotine|C00745	161.1083986	-1	[M-H]-	SNICXCGAKADSCV-JTQLQIEISA-N	C10H14N2	CN1CCC[C@H]1C2=CN=CC=C2	Pyrrolidinylpyridines	139.5613254
Nicotine|C00745	183.0903986	-1	[M+Na-2H]-	SNICXCGAKADSCV-JTQLQIEISA-N	C10H14N2	CN1CCC[C@H]1C2=CN=CC=C2	Pyrrolidinylpyridines	140.3725615
Nicotine|C00745	207.1138986	-1	[M+HCOO]-	SNICXCGAKADSCV-JTQLQIEISA-N	C10H14N2	CN1CCC[C@H]1C2=CN=CC=C2	Pyrrolidinylpyridines	141.3443997
Oxytocin|C00746	1005.429158	-1	[M-H]-	XNOPRXBHLZRZKH-DSZYJQQASA-N	C43H66N12O12S2	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	Oligopeptides	285.1022243
Oxytocin|C00746	1027.411158	-1	[M+Na-2H]-	XNOPRXBHLZRZKH-DSZYJQQASA-N	C43H66N12O12S2	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	Oligopeptides	290.419198
Oxytocin|C00746	1051.434658	-1	[M+HCOO]-	XNOPRXBHLZRZKH-DSZYJQQASA-N	C43H66N12O12S2	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	Oligopeptides	296.247427
Pyridine|C00747	78.0348992	-1	[M-H]-	JUJWROOIHBZHMG-UHFFFAOYSA-N	C5H5N	C1=CC=NC=C1	Pyridines and derivatives	115.4395829
Pyridine|C00747	100.0168992	-1	[M+Na-2H]-	JUJWROOIHBZHMG-UHFFFAOYSA-N	C5H5N	C1=CC=NC=C1	Pyridines and derivatives	119.0890479
Pyridine|C00747	124.0403992	-1	[M+HCOO]-	JUJWROOIHBZHMG-UHFFFAOYSA-N	C5H5N	C1=CC=NC=C1	Pyridines and derivatives	123.1151775
Siroheme|C00748	915.2028692	-1	[M-H]-	DLKSSIHHLYNIKN-QIISWYHFSA-L	C42H44FeN4O16	C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Fe+2]	NA	288.6718409
Siroheme|C00748	937.1848692	-1	[M+Na-2H]-	DLKSSIHHLYNIKN-QIISWYHFSA-L	C42H44FeN4O16	C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Fe+2]	NA	293.8570638
Siroheme|C00748	961.2083692	-1	[M+HCOO]-	DLKSSIHHLYNIKN-QIISWYHFSA-L	C42H44FeN4O16	C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Fe+2]	NA	299.5965268
Spermine|C00750	201.208447	-1	[M-H]-	PFNFFQXMRSDOHW-UHFFFAOYSA-N	C10H26N4	C(CCNCCCN)CNCCCN	Dialkylamines	153.2037559
Spermine|C00750	223.190447	-1	[M+Na-2H]-	PFNFFQXMRSDOHW-UHFFFAOYSA-N	C10H26N4	C(CCNCCCN)CNCCCN	Dialkylamines	154.5539754
Spermine|C00750	247.213947	-1	[M+HCOO]-	PFNFFQXMRSDOHW-UHFFFAOYSA-N	C10H26N4	C(CCNCCCN)CNCCCN	Dialkylamines	156.1271998
Squalene|C00751	409.383952	-1	[M-H]-	YYGNTYWPHWGJRM-AAJYLUCBSA-N	C30H50	CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C	Triterpenoids	202.455352
Squalene|C00751	431.365952	-1	[M+Na-2H]-	YYGNTYWPHWGJRM-AAJYLUCBSA-N	C30H50	CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C	Triterpenoids	204.2165814
Squalene|C00751	455.389452	-1	[M+HCOO]-	YYGNTYWPHWGJRM-AAJYLUCBSA-N	C30H50	CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C	Triterpenoids	206.326358
Tungsten|C00753	182.9436312	-1	[M-H]-	WFKWXMTUELFFGS-UHFFFAOYSA-N	W	[W]	NA	201.0421631
Tungsten|C00753	204.9256312	-1	[M+Na-2H]-	WFKWXMTUELFFGS-UHFFFAOYSA-N	W	[W]	NA	212.6308149
Tungsten|C00753	228.9491312	-1	[M+HCOO]-	WFKWXMTUELFFGS-UHFFFAOYSA-N	W	[W]	NA	225.2413391
4-Hydroxy-3-methoxy-benzaldehyde|C00755	151.0400442	-1	[M-H]-	MWOOGOJBHIARFG-UHFFFAOYSA-N	C8H8O3	COC1=C(C=CC(=C1)C=O)O	Methoxyphenols	128.7804142
4-Hydroxy-3-methoxy-benzaldehyde|C00755	173.0220442	-1	[M+Na-2H]-	MWOOGOJBHIARFG-UHFFFAOYSA-N	C8H8O3	COC1=C(C=CC(=C1)C=O)O	Methoxyphenols	130.1197717
4-Hydroxy-3-methoxy-benzaldehyde|C00755	197.0455442	-1	[M+HCOO]-	MWOOGOJBHIARFG-UHFFFAOYSA-N	C8H8O3	COC1=C(C=CC(=C1)C=O)O	Methoxyphenols	131.6503132
1-Octanol|C00756	129.1284653	-1	[M-H]-	KBPLFHHGFOOTCA-UHFFFAOYSA-N	C8H18O	CCCCCCCCO	Fatty alcohols	135.3205198
1-Octanol|C00756	151.1104653	-1	[M+Na-2H]-	KBPLFHHGFOOTCA-UHFFFAOYSA-N	C8H18O	CCCCCCCCO	Fatty alcohols	138.0274173
1-Octanol|C00756	175.1339653	-1	[M+HCOO]-	KBPLFHHGFOOTCA-UHFFFAOYSA-N	C8H18O	CCCCCCCCO	Fatty alcohols	141.0596278
Berberine|C00757	335.1162832	-1	[M-H]-	YBHILYKTIRIUTE-UHFFFAOYSA-N	C20H18NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC	Protoberberine alkaloids and derivatives	187.2697646
Berberine|C00757	357.0982832	-1	[M+Na-2H]-	YBHILYKTIRIUTE-UHFFFAOYSA-N	C20H18NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC	Protoberberine alkaloids and derivatives	186.8029669
Berberine|C00757	381.1217832	-1	[M+HCOO]-	YBHILYKTIRIUTE-UHFFFAOYSA-N	C20H18NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC	Protoberberine alkaloids and derivatives	186.4365563
Bergaptol|C00758	201.0193087	-1	[M-H]-	GIJHDGJRTUSBJR-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O	5-hydroxypsoralens	141.2390518
Bergaptol|C00758	223.0013087	-1	[M+Na-2H]-	GIJHDGJRTUSBJR-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O	5-hydroxypsoralens	140.7684781
Bergaptol|C00758	247.0248087	-1	[M+HCOO]-	GIJHDGJRTUSBJR-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O	5-hydroxypsoralens	140.3467792
Coniferin|C00761	341.1241678	-1	[M-H]-	SFLMUHDGSQZDOW-FAOXUISGSA-N	C16H22O8	COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	178.2258709
Coniferin|C00761	363.1061678	-1	[M+Na-2H]-	SFLMUHDGSQZDOW-FAOXUISGSA-N	C16H22O8	COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	178.4961515
Coniferin|C00761	387.1296678	-1	[M+HCOO]-	SFLMUHDGSQZDOW-FAOXUISGSA-N	C16H22O8	COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	178.9267769
Cortisone|C00762	359.1863742	-1	[M-H]-	MFYSYFVPBJMHGN-ZPOLXVRWSA-N	C21H28O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	21-hydroxysteroids	191.9157128
Cortisone|C00762	381.1683742	-1	[M+Na-2H]-	MFYSYFVPBJMHGN-ZPOLXVRWSA-N	C21H28O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	21-hydroxysteroids	192.2713677
Cortisone|C00762	405.1918742	-1	[M+HCOO]-	MFYSYFVPBJMHGN-ZPOLXVRWSA-N	C21H28O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	21-hydroxysteroids	192.8119014
Flavanone|C00766	223.0764297	-1	[M-H]-	ZONYXWQDUYMKFB-UHFFFAOYSA-N	C15H12O2	C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	Flavanones	153.999761
Flavanone|C00766	245.0584297	-1	[M+Na-2H]-	ZONYXWQDUYMKFB-UHFFFAOYSA-N	C15H12O2	C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	Flavanones	153.3919251
Flavanone|C00766	269.0819297	-1	[M+HCOO]-	ZONYXWQDUYMKFB-UHFFFAOYSA-N	C15H12O2	C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	Flavanones	152.841331
Mevaldate|C00772	145.0506089	-1	[M-H]-	IWRRRSOSYPFCDM-UHFFFAOYSA-N	C6H10O4	CC1(CC(OC(=O)C1)O)O	Delta valerolactones	126.3367807
Mevaldate|C00772	167.0326089	-1	[M+Na-2H]-	IWRRRSOSYPFCDM-UHFFFAOYSA-N	C6H10O4	CC1(CC(OC(=O)C1)O)O	Delta valerolactones	128.1122561
Mevaldate|C00772	191.0561089	-1	[M+HCOO]-	IWRRRSOSYPFCDM-UHFFFAOYSA-N	C6H10O4	CC1(CC(OC(=O)C1)O)O	Delta valerolactones	130.1143961
Pepstatin|C00773	684.4552791	-1	[M-H]-	FAXGPCHRFPCXOO-JHTFMCFMSA-N	C34H63N5O9	C[C@@H](C(=O)NC(CC(C)C)C(CC(=O)O)O)NC(=O)CC(C(CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O	Hybrid peptides	242.9193317
Pepstatin|C00773	706.4372791	-1	[M+Na-2H]-	FAXGPCHRFPCXOO-JHTFMCFMSA-N	C34H63N5O9	C[C@@H](C(=O)NC(CC(C)C)C(CC(=O)O)O)NC(=O)CC(C(CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O	Hybrid peptides	248.0593686
Pepstatin|C00773	730.4607791	-1	[M+HCOO]-	FAXGPCHRFPCXOO-JHTFMCFMSA-N	C34H63N5O9	C[C@@H](C(=O)NC(CC(C)C)C(CC(=O)O)O)NC(=O)CC(C(CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O	Hybrid peptides	253.7826724
Phloretin|C00774	273.0768237	-1	[M-H]-	VGEREEWJJVICBM-UHFFFAOYSA-N	C15H14O5	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxy-dihydrochalcones	163.9442143
Phloretin|C00774	295.0588237	-1	[M+Na-2H]-	VGEREEWJJVICBM-UHFFFAOYSA-N	C15H14O5	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxy-dihydrochalcones	163.7091965
Phloretin|C00774	319.0823237	-1	[M+HCOO]-	VGEREEWJJVICBM-UHFFFAOYSA-N	C15H14O5	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxy-dihydrochalcones	163.5803215
Retinoate|C00777	299.2016304	-1	[M-H]-	SHGAZHPCJJPHSC-YCNIQYBTSA-N	C20H28O2	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C	Retinoids	181.1447672
Retinoate|C00777	321.1836304	-1	[M+Na-2H]-	SHGAZHPCJJPHSC-YCNIQYBTSA-N	C20H28O2	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C	Retinoids	181.7383314
Retinoate|C00777	345.2071304	-1	[M+HCOO]-	SHGAZHPCJJPHSC-YCNIQYBTSA-N	C20H28O2	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C	Retinoids	182.5346181
Scytalone|C00779	193.0506089	-1	[M-H]-	RTWVXIIKUFSDJB-ZETCQYMHSA-N	C10H10O4	C1[C@@H](CC(=O)C2=C(C=C(C=C21)O)O)O	Tetralins	140.3444149
Scytalone|C00779	215.0326089	-1	[M+Na-2H]-	RTWVXIIKUFSDJB-ZETCQYMHSA-N	C10H10O4	C1[C@@H](CC(=O)C2=C(C=C(C=C21)O)O)O	Tetralins	140.6210459
Scytalone|C00779	239.0561089	-1	[M+HCOO]-	RTWVXIIKUFSDJB-ZETCQYMHSA-N	C10H10O4	C1[C@@H](CC(=O)C2=C(C=C(C=C21)O)O)O	Tetralins	141.0080667
Serotonin|C00780	175.0876631	-1	[M-H]-	QZAYGJVTTNCVMB-UHFFFAOYSA-N	C10H12N2O	C1=CC2=C(C=C1O)C(=CN2)CCN	Serotonins	139.9374559
Serotonin|C00780	197.0696631	-1	[M+Na-2H]-	QZAYGJVTTNCVMB-UHFFFAOYSA-N	C10H12N2O	C1=CC2=C(C=C1O)C(=CN2)CCN	Serotonins	140.4330002
Serotonin|C00780	221.0931631	-1	[M+HCOO]-	QZAYGJVTTNCVMB-UHFFFAOYSA-N	C10H12N2O	C1=CC2=C(C=C1O)C(=CN2)CCN	Serotonins	141.0604036
Tropinone|C00783	138.0924141	-1	[M-H]-	QQXLDOJGLXJCSE-UHFFFAOYSA-N	C8H13NO	CN1C2CCC1CC(=O)C2	Tropane alkaloids	130.9860599
Tropinone|C00783	160.0744141	-1	[M+Na-2H]-	QQXLDOJGLXJCSE-UHFFFAOYSA-N	C8H13NO	CN1C2CCC1CC(=O)C2	Tropane alkaloids	132.4112995
Tropinone|C00783	184.0979141	-1	[M+HCOO]-	QQXLDOJGLXJCSE-UHFFFAOYSA-N	C8H13NO	CN1C2CCC1CC(=O)C2	Tropane alkaloids	134.0348409
Urocanate|C00785	137.0356275	-1	[M-H]-	LOIYMIARKYCTBW-OWOJBTEDSA-N	C6H6N2O2	C1=C(NC=N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	125.2259457
Urocanate|C00785	159.0176275	-1	[M+Na-2H]-	LOIYMIARKYCTBW-OWOJBTEDSA-N	C6H6N2O2	C1=C(NC=N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	126.8580123
Urocanate|C00785	183.0411275	-1	[M+HCOO]-	LOIYMIARKYCTBW-OWOJBTEDSA-N	C6H6N2O2	C1=C(NC=N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	128.7021953
(-)-Vestitone|C00786	285.0768237	-1	[M-H]-	WQCJOKYOIJVEFN-ZDUSSCGKSA-N	C16H14O5	COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylated isoflavonoids	169.0006725
(-)-Vestitone|C00786	307.0588237	-1	[M+Na-2H]-	WQCJOKYOIJVEFN-ZDUSSCGKSA-N	C16H14O5	COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylated isoflavonoids	168.4892231
(-)-Vestitone|C00786	331.0823237	-1	[M+HCOO]-	WQCJOKYOIJVEFN-ZDUSSCGKSA-N	C16H14O5	COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylated isoflavonoids	168.0601239
L-Adrenaline|C00788	182.0822434	-1	[M-H]-	UCTWMZQNUQWSLP-VIFPVBQESA-N	C9H13NO3	CNC[C@@H](C1=CC(=C(C=C1)O)O)O	Catechols	140.617594
L-Adrenaline|C00788	204.0642434	-1	[M+Na-2H]-	UCTWMZQNUQWSLP-VIFPVBQESA-N	C9H13NO3	CNC[C@@H](C1=CC(=C(C=C1)O)O)O	Catechols	141.5969866
L-Adrenaline|C00788	228.0877434	-1	[M+HCOO]-	UCTWMZQNUQWSLP-VIFPVBQESA-N	C9H13NO3	CNC[C@@H](C1=CC(=C(C=C1)O)O)O	Catechols	142.7515901
CDP-ribitol|C00789	536.0687906	-1	[M-H]-	DPJKHFICSGCNIR-HRENORGGSA-N	C14H25N3O15P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O	Pyrimidine ribonucleoside diphosphates	204.5501922
CDP-ribitol|C00789	558.0507906	-1	[M+Na-2H]-	DPJKHFICSGCNIR-HRENORGGSA-N	C14H25N3O15P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O	Pyrimidine ribonucleoside diphosphates	205.4637532
CDP-ribitol|C00789	582.0742906	-1	[M+HCOO]-	DPJKHFICSGCNIR-HRENORGGSA-N	C14H25N3O15P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O	Pyrimidine ribonucleoside diphosphates	206.6098032
Creatinine|C00791	112.0516119	-1	[M-H]-	DDRJAANPRJIHGJ-UHFFFAOYSA-N	C4H7N3O	CN1CC(=O)N=C1N	Alpha amino acids and derivatives	119.0066602
Creatinine|C00791	134.0336119	-1	[M+Na-2H]-	DDRJAANPRJIHGJ-UHFFFAOYSA-N	C4H7N3O	CN1CC(=O)N=C1N	Alpha amino acids and derivatives	121.6878099
Creatinine|C00791	158.0571119	-1	[M+HCOO]-	DDRJAANPRJIHGJ-UHFFFAOYSA-N	C4H7N3O	CN1CC(=O)N=C1N	Alpha amino acids and derivatives	124.6615881
Dicumarol|C00796	335.0560882	-1	[M-H]-	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	C19H12O6	C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O	4-hydroxycoumarins	177.5152392
Dicumarol|C00796	357.0380882	-1	[M+Na-2H]-	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	C19H12O6	C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O	4-hydroxycoumarins	176.5830279
Dicumarol|C00796	381.0615882	-1	[M+HCOO]-	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	C19H12O6	C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O	4-hydroxycoumarins	175.7113895
Formyl-CoA|C00798	794.1028239	-1	[M-H]-	SXMOKYXNAPLNCW-GORZOVPNSA-N	C22H36N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC=O)O	Coenzyme A and derivatives	243.4879112
Formyl-CoA|C00798	816.0848239	-1	[M+Na-2H]-	SXMOKYXNAPLNCW-GORZOVPNSA-N	C22H36N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC=O)O	Coenzyme A and derivatives	247.0466847
Formyl-CoA|C00798	840.1083239	-1	[M+HCOO]-	SXMOKYXNAPLNCW-GORZOVPNSA-N	C22H36N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC=O)O	Coenzyme A and derivatives	251.0310444
Isoflavone|C00799	221.0607796	-1	[M-H]-	GOMNOOKGLZYEJT-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	Isoflavones	151.2203263
Isoflavone|C00799	243.0427796	-1	[M+Na-2H]-	GOMNOOKGLZYEJT-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	Isoflavones	150.4313233
Isoflavone|C00799	267.0662796	-1	[M+HCOO]-	GOMNOOKGLZYEJT-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	Isoflavones	149.6786985
Oxalureate|C00802	131.0098066	-1	[M-H]-	UWBHMRBRLOJJAA-UHFFFAOYSA-N	C3H4N2O4	C(=O)(C(=O)O)NC(=O)N	N-carbamoyl-alpha amino acids	121.5252592
Oxalureate|C00802	152.9918066	-1	[M+Na-2H]-	UWBHMRBRLOJJAA-UHFFFAOYSA-N	C3H4N2O4	C(=O)(C(=O)O)NC(=O)N	N-carbamoyl-alpha amino acids	124.2023803
Oxalureate|C00802	177.0153066	-1	[M+HCOO]-	UWBHMRBRLOJJAA-UHFFFAOYSA-N	C3H4N2O4	C(=O)(C(=O)O)NC(=O)N	N-carbamoyl-alpha amino acids	127.1712993
Pentanoate|C00803	101.0607796	-1	[M-H]-	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	C5H10O2	CCCCC(=O)O	Straight chain fatty acids	127.7455224
Pentanoate|C00803	123.0427796	-1	[M+Na-2H]-	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	C5H10O2	CCCCC(=O)O	Straight chain fatty acids	131.5869156
Pentanoate|C00803	147.0662796	-1	[M+HCOO]-	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	C5H10O2	CCCCC(=O)O	Straight chain fatty acids	135.8309734
Propynoate|C00804	68.99817932	-1	[M-H]-	UORVCLMRJXCDCP-UHFFFAOYSA-N	C3H2O2	C#CC(=O)O	Carboxylic acids	125.6951066
Propynoate|C00804	90.98017932	-1	[M+Na-2H]-	UORVCLMRJXCDCP-UHFFFAOYSA-N	C3H2O2	C#CC(=O)O	Carboxylic acids	131.1865484
Propynoate|C00804	115.0036793	-1	[M+HCOO]-	UORVCLMRJXCDCP-UHFFFAOYSA-N	C3H2O2	C#CC(=O)O	Carboxylic acids	137.2085073
Salicylate|C00805	137.0243941	-1	[M-H]-	YGSDEFSMJLZEOE-UHFFFAOYSA-N	C7H6O3	C1=CC=C(C(=C1)C(=O)O)O	Salicylic acids	123.0941332
Salicylate|C00805	159.0063941	-1	[M+Na-2H]-	YGSDEFSMJLZEOE-UHFFFAOYSA-N	C7H6O3	C1=CC=C(C(=C1)C(=O)O)O	Salicylic acids	124.6969404
Salicylate|C00805	183.0298941	-1	[M+HCOO]-	YGSDEFSMJLZEOE-UHFFFAOYSA-N	C7H6O3	C1=CC=C(C(=C1)C(=O)O)O	Salicylic acids	126.5077869
(+)-Camphor|C00808	151.1128153	-1	[M-H]-	DSSYKIVIOFKYAU-MHPPCMCBSA-N	C10H16O	C[C@@]12CCC(C1(C)C)CC2=O	Bicyclic monoterpenoids	135.6521125
(+)-Camphor|C00808	173.0948153	-1	[M+Na-2H]-	DSSYKIVIOFKYAU-MHPPCMCBSA-N	C10H16O	C[C@@]12CCC(C1(C)C)CC2=O	Bicyclic monoterpenoids	136.9246868
(+)-Camphor|C00808	197.1183153	-1	[M+HCOO]-	DSSYKIVIOFKYAU-MHPPCMCBSA-N	C10H16O	C[C@@]12CCC(C1(C)C)CC2=O	Bicyclic monoterpenoids	138.3872231
4-Coumarate|C00811	163.0400442	-1	[M-H]-	NGSWKAQJJWESNS-ZZXKWVIFSA-N	C9H8O3	C1=CC(=CC=C1/C=C/C(=O)O)O	Hydroxycinnamic acids	132.7145287
4-Coumarate|C00811	185.0220442	-1	[M+Na-2H]-	NGSWKAQJJWESNS-ZZXKWVIFSA-N	C9H8O3	C1=CC(=CC=C1/C=C/C(=O)O)O	Hydroxycinnamic acids	133.6466006
4-Coumarate|C00811	209.0455442	-1	[M+HCOO]-	NGSWKAQJJWESNS-ZZXKWVIFSA-N	C9H8O3	C1=CC(=CC=C1/C=C/C(=O)O)O	Hydroxycinnamic acids	134.7432156
Barbiturate|C00813	127.014892	-1	[M-H]-	HNYOPLTXPVRDBG-UHFFFAOYSA-N	C4H4N2O3	C1C(=O)NC(=O)NC1=O	Pyrimidones	119.0222118
Barbiturate|C00813	148.996892	-1	[M+Na-2H]-	HNYOPLTXPVRDBG-UHFFFAOYSA-N	C4H4N2O3	C1C(=O)NC(=O)NC1=O	Pyrimidones	121.0872868
Barbiturate|C00813	173.020392	-1	[M+HCOO]-	HNYOPLTXPVRDBG-UHFFFAOYSA-N	C4H4N2O3	C1C(=O)NC(=O)NC1=O	Pyrimidones	123.3915897
Biochanin A|C00814	283.0611736	-1	[M-H]-	WUADCCWRTIWANL-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylisoflavones	166.8210396
Biochanin A|C00814	305.0431736	-1	[M+Na-2H]-	WUADCCWRTIWANL-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylisoflavones	166.1157864
Biochanin A|C00814	329.0666736	-1	[M+HCOO]-	WUADCCWRTIWANL-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylisoflavones	165.473571
Citramalate|C00815	147.0298734	-1	[M-H]-	XFTRTWQBIOMVPK-UHFFFAOYSA-N	C5H8O5	CC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	126.5102502
Citramalate|C00815	169.0118734	-1	[M+Na-2H]-	XFTRTWQBIOMVPK-UHFFFAOYSA-N	C5H8O5	CC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	128.780834
Citramalate|C00815	193.0353734	-1	[M+HCOO]-	XFTRTWQBIOMVPK-UHFFFAOYSA-N	C5H8O5	CC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	131.3185458
D-Glucarate|C00818	209.0302674	-1	[M-H]-	DSLZVSRJTYRBFB-LLEIAEIESA-N	C6H10O8	[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O	Glucuronic acid derivatives	135.2008683
D-Glucarate|C00818	231.0122674	-1	[M+Na-2H]-	DSLZVSRJTYRBFB-LLEIAEIESA-N	C6H10O8	[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O	Glucuronic acid derivatives	135.9920932
D-Glucarate|C00818	255.0357674	-1	[M+HCOO]-	DSLZVSRJTYRBFB-LLEIAEIESA-N	C6H10O8	[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O	Glucuronic acid derivatives	136.9387321
Dopaquinone|C00822	194.0458578	-1	[M-H]-	AHMIDUVKSGCHAU-LURJTMIESA-N	C9H9NO4	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N	L-alpha-amino acids	139.8315877
Dopaquinone|C00822	216.0278578	-1	[M+Na-2H]-	AHMIDUVKSGCHAU-LURJTMIESA-N	C9H9NO4	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N	L-alpha-amino acids	140.3725324
Dopaquinone|C00822	240.0513578	-1	[M+HCOO]-	AHMIDUVKSGCHAU-LURJTMIESA-N	C9H9NO4	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N	L-alpha-amino acids	141.0509797
1-Hexadecanol|C00823	241.253666	-1	[M-H]-	BXWNKGSJHAJOGX-UHFFFAOYSA-N	C16H34O	CCCCCCCCCCCCCCCCO	Long-chain fatty alcohols	169.2756853
1-Hexadecanol|C00823	263.235666	-1	[M+Na-2H]-	BXWNKGSJHAJOGX-UHFFFAOYSA-N	C16H34O	CCCCCCCCCCCCCCCCO	Long-chain fatty alcohols	170.4554475
1-Hexadecanol|C00823	287.259166	-1	[M+HCOO]-	BXWNKGSJHAJOGX-UHFFFAOYSA-N	C16H34O	CCCCCCCCCCCCCCCCO	Long-chain fatty alcohols	171.8901336
Kanamycin B|C00825	482.2467427	-1	[M-H]-	SKKLOUVUUNMCJE-FQSMHNGLSA-N	C18H37N5O10	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N	4,6-disubstituted 2-deoxystreptamines	199.4245728
Kanamycin B|C00825	504.2287427	-1	[M+Na-2H]-	SKKLOUVUUNMCJE-FQSMHNGLSA-N	C18H37N5O10	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N	4,6-disubstituted 2-deoxystreptamines	198.8131087
Kanamycin B|C00825	528.2522427	-1	[M+HCOO]-	SKKLOUVUUNMCJE-FQSMHNGLSA-N	C18H37N5O10	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N	4,6-disubstituted 2-deoxystreptamines	198.3134134
L-Arogenate|C00826	226.0720726	-1	[M-H]-	MIEILDYWGANZNH-DSQUFTABSA-N	C10H13NO5	C1=CC(C=CC1O)(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	147.952586
L-Arogenate|C00826	248.0540726	-1	[M+Na-2H]-	MIEILDYWGANZNH-DSQUFTABSA-N	C10H13NO5	C1=CC(C=CC1O)(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	148.2970869
L-Arogenate|C00826	272.0775726	-1	[M+HCOO]-	MIEILDYWGANZNH-DSQUFTABSA-N	C10H13NO5	C1=CC(C=CC1O)(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	148.7716033
Lactoyl-CoA|C00827	838.1290386	-1	[M-H]-	VIWKEBOLLIEAIL-FBMOWMAESA-N	C24H40N7O18P3S	CC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Acyl CoAs	253.343799
Lactoyl-CoA|C00827	860.1110386	-1	[M+Na-2H]-	VIWKEBOLLIEAIL-FBMOWMAESA-N	C24H40N7O18P3S	CC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Acyl CoAs	257.3020809
Lactoyl-CoA|C00827	884.1345386	-1	[M+HCOO]-	VIWKEBOLLIEAIL-FBMOWMAESA-N	C24H40N7O18P3S	CC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Acyl CoAs	261.7070072
Naphthalene|C00829	127.0553003	-1	[M-H]-	UFWIBTONFRDIAS-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=CC2=C1	Naphthalenes	122.3200784
Naphthalene|C00829	149.0373003	-1	[M+Na-2H]-	UFWIBTONFRDIAS-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=CC2=C1	Naphthalenes	123.3186829
Naphthalene|C00829	173.0608003	-1	[M+HCOO]-	UFWIBTONFRDIAS-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=CC2=C1	Naphthalenes	124.4748733
Oxomalonate|C00830	116.9829232	-1	[M-H]-	XEEVLJKYYUVTRC-UHFFFAOYSA-N	C3H2O5	C(=O)(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	118.0869086
Oxomalonate|C00830	138.9649232	-1	[M+Na-2H]-	XEEVLJKYYUVTRC-UHFFFAOYSA-N	C3H2O5	C(=O)(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	121.2192573
Oxomalonate|C00830	162.9884232	-1	[M+HCOO]-	XEEVLJKYYUVTRC-UHFFFAOYSA-N	C3H2O5	C(=O)(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	124.6804213
Pantetheine|C00831	277.1227284	-1	[M-H]-	ZNXZGRMVNNHPCA-VIFPVBQESA-N	C11H22N2O4S	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O	Beta amino acids and derivatives	164.085997
Pantetheine|C00831	299.1047284	-1	[M+Na-2H]-	ZNXZGRMVNNHPCA-VIFPVBQESA-N	C11H22N2O4S	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O	Beta amino acids and derivatives	165.1862316
Pantetheine|C00831	323.1282284	-1	[M+HCOO]-	ZNXZGRMVNNHPCA-VIFPVBQESA-N	C11H22N2O4S	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O	Beta amino acids and derivatives	166.4986846
Paromomycin|C00832	614.2890015	-1	[M-H]-	UOZODPSAJZTQNH-LSWIJEOBSA-N	C23H45N5O14	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N	4,5-disubstituted 2-deoxystreptamines	209.936556
Paromomycin|C00832	636.2710015	-1	[M+Na-2H]-	UOZODPSAJZTQNH-LSWIJEOBSA-N	C23H45N5O14	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N	4,5-disubstituted 2-deoxystreptamines	210.4190124
Paromomycin|C00832	660.2945015	-1	[M+HCOO]-	UOZODPSAJZTQNH-LSWIJEOBSA-N	C23H45N5O14	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N	4,5-disubstituted 2-deoxystreptamines	211.1263143
Sepiapterin|C00835	236.0788893	-1	[M-H]-	VPVOXUSPXFPWBN-VKHMYHEASA-N	C9H11N5O3	C[C@@H](C(=O)C1=NC2=C(NC1)NC(=NC2=O)N)O	Pterins and derivatives	152.3474802
Sepiapterin|C00835	258.0608893	-1	[M+Na-2H]-	VPVOXUSPXFPWBN-VKHMYHEASA-N	C9H11N5O3	C[C@@H](C(=O)C1=NC2=C(NC1)NC(=NC2=O)N)O	Pterins and derivatives	152.2542365
Sepiapterin|C00835	282.0843893	-1	[M+HCOO]-	VPVOXUSPXFPWBN-VKHMYHEASA-N	C9H11N5O3	C[C@@H](C(=O)C1=NC2=C(NC1)NC(=NC2=O)N)O	Pterins and derivatives	152.2502545
Sphinganine|C00836	300.2907798	-1	[M-H]-	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	C18H39NO2	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	181.7405486
Sphinganine|C00836	322.2727798	-1	[M+Na-2H]-	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	C18H39NO2	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	182.7936911
Sphinganine|C00836	346.2962798	-1	[M+HCOO]-	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	C18H39NO2	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	184.1082399
Streptidine|C00837	261.1316532	-1	[M-H]-	MSXMXWJPFIDEMT-XGNJAFTASA-N	C8H18N6O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N=C(N)N)O)O)O)N=C(N)N	Cyclohexanols	155.986667
Streptidine|C00837	283.1136532	-1	[M+Na-2H]-	MSXMXWJPFIDEMT-XGNJAFTASA-N	C8H18N6O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N=C(N)N)O)O)O)N=C(N)N	Cyclohexanols	156.0535932
Streptidine|C00837	307.1371532	-1	[M+HCOO]-	MSXMXWJPFIDEMT-XGNJAFTASA-N	C8H18N6O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N=C(N)N)O)O)O)N=C(N)N	Cyclohexanols	156.2272491
Xanthotoxol|C00841	201.0193087	-1	[M-H]-	JWVYQQGERKEAHW-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O	8-hydroxypsoralens	141.2390518
Xanthotoxol|C00841	223.0013087	-1	[M+Na-2H]-	JWVYQQGERKEAHW-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O	8-hydroxypsoralens	140.7684781
Xanthotoxol|C00841	247.0248087	-1	[M+HCOO]-	JWVYQQGERKEAHW-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O	8-hydroxypsoralens	140.3467792
dTDP-glucose|C00842	563.0684562	-1	[M-H]-	YSYKRGRSMLTJNL-URARBOGNSA-N	C16H26N2O16P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Pyrimidine nucleotide sugars	209.116834
dTDP-glucose|C00842	585.0504562	-1	[M+Na-2H]-	YSYKRGRSMLTJNL-URARBOGNSA-N	C16H26N2O16P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Pyrimidine nucleotide sugars	210.3859654
dTDP-glucose|C00842	609.0739562	-1	[M+HCOO]-	YSYKRGRSMLTJNL-URARBOGNSA-N	C16H26N2O16P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Pyrimidine nucleotide sugars	211.9205314
(-)-Menthone|C00843	153.1284653	-1	[M-H]-	NFLGAXVYCFJBMK-BDAKNGLRSA-N	C10H18O	C[C@@H]1CC[C@H](C(=O)C1)C(C)C	Menthane monoterpenoids	139.9642073
(-)-Menthone|C00843	175.1104653	-1	[M+Na-2H]-	NFLGAXVYCFJBMK-BDAKNGLRSA-N	C10H18O	C[C@@H]1CC[C@H](C(=O)C1)C(C)C	Menthane monoterpenoids	141.6105744
(-)-Menthone|C00843	199.1339653	-1	[M+HCOO]-	NFLGAXVYCFJBMK-BDAKNGLRSA-N	C10H18O	C[C@@H]1CC[C@H](C(=O)C1)C(C)C	Menthane monoterpenoids	143.4910635
Prunasin|C00844	294.0982874	-1	[M-H]-	ZKSZEJFBGODIJW-GMDXDWKASA-N	C14H17NO6	C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	166.2921589
Prunasin|C00844	316.0802874	-1	[M+Na-2H]-	ZKSZEJFBGODIJW-GMDXDWKASA-N	C14H17NO6	C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	166.189674
Prunasin|C00844	340.1037874	-1	[M+HCOO]-	ZKSZEJFBGODIJW-GMDXDWKASA-N	C14H17NO6	C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	166.1965329
2-Furoyl-CoA|C00845	860.1133886	-1	[M-H]-	IIKOXWXMCPEVLL-DJVIHCHSSA-N	C26H38N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CO4)O	Acyl CoAs	249.8112783
2-Furoyl-CoA|C00845	882.0953886	-1	[M+Na-2H]-	IIKOXWXMCPEVLL-DJVIHCHSSA-N	C26H38N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CO4)O	Acyl CoAs	253.8296936
2-Furoyl-CoA|C00845	906.1188886	-1	[M+HCOO]-	IIKOXWXMCPEVLL-DJVIHCHSSA-N	C26H38N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CO4)O	Acyl CoAs	258.2900438
3-Oxoadipate|C00846	159.0298734	-1	[M-H]-	RTGHRDFWYQHVFW-UHFFFAOYSA-N	C6H8O5	C(CC(=O)O)C(=O)CC(=O)O	Medium-chain keto acids and derivatives	130.5767194
3-Oxoadipate|C00846	181.0118734	-1	[M+Na-2H]-	RTGHRDFWYQHVFW-UHFFFAOYSA-N	C6H8O5	C(CC(=O)O)C(=O)CC(=O)O	Medium-chain keto acids and derivatives	132.3415463
3-Oxoadipate|C00846	205.0353734	-1	[M+HCOO]-	RTGHRDFWYQHVFW-UHFFFAOYSA-N	C6H8O5	C(CC(=O)O)C(=O)CC(=O)O	Medium-chain keto acids and derivatives	134.3384608
4-Pyridoxate|C00847	182.0458578	-1	[M-H]-	HXACOUQIXZGNBF-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)C(=O)O)CO	Pyridinecarboxylic acids	135.626139
4-Pyridoxate|C00847	204.0278578	-1	[M+Na-2H]-	HXACOUQIXZGNBF-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)C(=O)O)CO	Pyridinecarboxylic acids	136.4705251
4-Pyridoxate|C00847	228.0513578	-1	[M+HCOO]-	HXACOUQIXZGNBF-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)C(=O)O)CO	Pyridinecarboxylic acids	137.4718333
6-Oxocineole|C00848	167.1077299	-1	[M-H]-	CCBAAZXPXFYPBE-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC(O1)(C(=O)C2)C)C	Oxanes	140.9849058
6-Oxocineole|C00848	189.0897299	-1	[M+Na-2H]-	CCBAAZXPXFYPBE-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC(O1)(C(=O)C2)C)C	Oxanes	141.9452963
6-Oxocineole|C00848	213.1132299	-1	[M+HCOO]-	CCBAAZXPXFYPBE-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC(O1)(C(=O)C2)C)C	Oxanes	143.079004
Ethyl acetate|C00849	87.04512956	-1	[M-H]-	XEKOWRVHYACXOJ-UHFFFAOYSA-N	C4H8O2	CCOC(=O)C	Carboxylic acid esters	127.4790243
Ethyl acetate|C00849	109.0271296	-1	[M+Na-2H]-	XEKOWRVHYACXOJ-UHFFFAOYSA-N	C4H8O2	CCOC(=O)C	Carboxylic acid esters	132.2454261
Ethyl acetate|C00849	133.0506296	-1	[M+HCOO]-	XEKOWRVHYACXOJ-UHFFFAOYSA-N	C4H8O2	CCOC(=O)C	Carboxylic acid esters	137.4860569
Aryl sulfate|C00850	172.9913797	-1	[M-H]-	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	C6H6O4S	C1=CC=C(C=C1)OS(=O)(=O)O	Phenylsulfates	129.0961621
Aryl sulfate|C00850	194.9733797	-1	[M+Na-2H]-	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	C6H6O4S	C1=CC=C(C=C1)OS(=O)(=O)O	Phenylsulfates	130.4317494
Aryl sulfate|C00850	218.9968797	-1	[M+HCOO]-	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	C6H6O4S	C1=CC=C(C=C1)OS(=O)(=O)O	Phenylsulfates	131.9552174
Chlorogenate|C00852	353.0877823	-1	[M-H]-	CWVRJTMFETXNAD-JUHZACGLSA-N	C16H18O9	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O	Quinic acids and derivatives	177.8649823
Chlorogenate|C00852	375.0697823	-1	[M+Na-2H]-	CWVRJTMFETXNAD-JUHZACGLSA-N	C16H18O9	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O	Quinic acids and derivatives	177.8971735
Chlorogenate|C00852	399.0932823	-1	[M+HCOO]-	CWVRJTMFETXNAD-JUHZACGLSA-N	C16H18O9	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O	Quinic acids and derivatives	178.0675608
Cyclohexanol|C00854	99.0815151	-1	[M-H]-	HPXRVTGHNJAIIH-UHFFFAOYSA-N	C6H12O	C1CCC(CC1)O	Cyclohexanols	120.9450482
Cyclohexanol|C00854	121.0635151	-1	[M+Na-2H]-	HPXRVTGHNJAIIH-UHFFFAOYSA-N	C6H12O	C1CCC(CC1)O	Cyclohexanols	124.083157
Cyclohexanol|C00854	145.0870151	-1	[M+HCOO]-	HPXRVTGHNJAIIH-UHFFFAOYSA-N	C6H12O	C1CCC(CC1)O	Cyclohexanols	127.5603903
Deamino-NAD+|C00857	664.0936626	-1	[M-H]-	SENPVEZBRZQVST-HISDBWNOSA-O	C21H27N6O15P2	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)O	(5'->5')-dinucleotides	218.4993417
Deamino-NAD+|C00857	686.0756626	-1	[M+Na-2H]-	SENPVEZBRZQVST-HISDBWNOSA-O	C21H27N6O15P2	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)O	(5'->5')-dinucleotides	219.937924
Deamino-NAD+|C00857	710.0991626	-1	[M+HCOO]-	SENPVEZBRZQVST-HISDBWNOSA-O	C21H27N6O15P2	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)O	(5'->5')-dinucleotides	221.6540016
Formononetin|C00858	267.066259	-1	[M-H]-	HKQYGTCOTHHOMP-UHFFFAOYSA-N	C16H12O4	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O	4'-O-methylisoflavones	164.0950615
Formononetin|C00858	289.048259	-1	[M+Na-2H]-	HKQYGTCOTHHOMP-UHFFFAOYSA-N	C16H12O4	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O	4'-O-methylisoflavones	163.3512201
Formononetin|C00858	313.071759	-1	[M+HCOO]-	HKQYGTCOTHHOMP-UHFFFAOYSA-N	C16H12O4	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O	4'-O-methylisoflavones	162.663654
Gibberellin A1|C00859	347.1499887	-1	[M-H]-	JLJLRLWOEMWYQK-QTWFBFKQSA-N	C19H24O6	CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	184.6827817
Gibberellin A1|C00859	369.1319887	-1	[M+Na-2H]-	JLJLRLWOEMWYQK-QTWFBFKQSA-N	C19H24O6	CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	184.3921012
Gibberellin A1|C00859	393.1554887	-1	[M+HCOO]-	JLJLRLWOEMWYQK-QTWFBFKQSA-N	C19H24O6	CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	184.2131658
L-Histidinol|C00860	140.0829121	-1	[M-H]-	ZQISRDCJNBUVMM-YFKPBYRVSA-N	C6H11N3O	C1=C(NC=N1)C[C@@H](CO)N	Aralkylamines	128.5456256
L-Histidinol|C00860	162.0649121	-1	[M+Na-2H]-	ZQISRDCJNBUVMM-YFKPBYRVSA-N	C6H11N3O	C1=C(NC=N1)C[C@@H](CO)N	Aralkylamines	130.3022129
L-Histidinol|C00860	186.0884121	-1	[M+HCOO]-	ZQISRDCJNBUVMM-YFKPBYRVSA-N	C6H11N3O	C1=C(NC=N1)C[C@@H](CO)N	Aralkylamines	132.286611
L-Rhamnulose|C00861	163.0611736	-1	[M-H]-	QZNPNKJXABGCRC-FUTKDDECSA-N	C6H12O5	C[C@@H]([C@@H]([C@H](C(=O)CO)O)O)O	Fatty alcohols	129.1013101
L-Rhamnulose|C00861	185.0431736	-1	[M+Na-2H]-	QZNPNKJXABGCRC-FUTKDDECSA-N	C6H12O5	C[C@@H]([C@@H]([C@H](C(=O)CO)O)O)O	Fatty alcohols	130.8862059
L-Rhamnulose|C00861	209.0666736	-1	[M+HCOO]-	QZNPNKJXABGCRC-FUTKDDECSA-N	C6H12O5	C[C@@H]([C@@H]([C@H](C(=O)CO)O)O)O	Fatty alcohols	132.9066692
Methanofuran|C00862	747.2730171	-1	[M-H]-	CKRUWFDORAQSRC-HDLCADABSA-N	C34H44N4O15	C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)OCC2=COC(=C2)CN	Dipeptides	250.7222297
Methanofuran|C00862	769.2550171	-1	[M+Na-2H]-	CKRUWFDORAQSRC-HDLCADABSA-N	C34H44N4O15	C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)OCC2=COC(=C2)CN	Dipeptides	255.1341045
Methanofuran|C00862	793.2785171	-1	[M+HCOO]-	CKRUWFDORAQSRC-HDLCADABSA-N	C34H44N4O15	C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)OCC2=COC(=C2)CN	Dipeptides	260.0498353
Pantothenate|C00864	218.1033728	-1	[M-H]-	GHOKWGTUZJEAQD-ZETCQYMHSA-N	C9H17NO5	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O	Secondary alcohols	149.1912323
Pantothenate|C00864	240.0853728	-1	[M+Na-2H]-	GHOKWGTUZJEAQD-ZETCQYMHSA-N	C9H17NO5	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O	Secondary alcohols	150.3368989
Pantothenate|C00864	264.1088728	-1	[M+HCOO]-	GHOKWGTUZJEAQD-ZETCQYMHSA-N	C9H17NO5	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O	Secondary alcohols	151.6791204
2-Oxooctadecanoic acid|C00869	297.2434952	-1	[M-H]-	JUCAMRNDACLKGY-UHFFFAOYSA-N	C18H34O3	CCCCCCCCCCCCCCCCC(=O)C(=O)O	Long-chain fatty acids	180.1328914
2-Oxooctadecanoic acid|C00869	319.2254952	-1	[M+Na-2H]-	JUCAMRNDACLKGY-UHFFFAOYSA-N	C18H34O3	CCCCCCCCCCCCCCCCC(=O)C(=O)O	Long-chain fatty acids	181.3203729
2-Oxooctadecanoic acid|C00869	343.2489952	-1	[M+HCOO]-	JUCAMRNDACLKGY-UHFFFAOYSA-N	C18H34O3	CCCCCCCCCCCCCCCCC(=O)C(=O)O	Long-chain fatty acids	182.7791986
4-Nitrophenol|C00870	138.0196431	-1	[M-H]-	BTJIUGUIPKRLHP-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC=C1[N+](=O)[O-])O	Nitrophenols	122.0965547
4-Nitrophenol|C00870	160.0016431	-1	[M+Na-2H]-	BTJIUGUIPKRLHP-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC=C1[N+](=O)[O-])O	Nitrophenols	123.6134751
4-Nitrophenol|C00870	184.0251431	-1	[M+HCOO]-	BTJIUGUIPKRLHP-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC=C1[N+](=O)[O-])O	Nitrophenols	125.3281707
Aminomalonate|C00872	118.0145577	-1	[M-H]-	JINBYESILADKFW-UHFFFAOYSA-N	C3H5NO4	C(C(=O)O)(C(=O)O)N	Alpha amino acids	118.9425495
Aminomalonate|C00872	139.9965577	-1	[M+Na-2H]-	JINBYESILADKFW-UHFFFAOYSA-N	C3H5NO4	C(C(=O)O)(C(=O)O)N	Alpha amino acids	122.1270667
Aminomalonate|C00872	164.0200577	-1	[M+HCOO]-	JINBYESILADKFW-UHFFFAOYSA-N	C3H5NO4	C(C(=O)O)(C(=O)O)N	Alpha amino acids	125.6474739
Coenzyme F420|C00876	772.1719962	-1	[M-H]-	XXFFZHQKSZLLIT-NALJQGANSA-N	C29H36N5O18P	C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O	Dipeptides	251.5166203
Coenzyme F420|C00876	794.1539962	-1	[M+Na-2H]-	XXFFZHQKSZLLIT-NALJQGANSA-N	C29H36N5O18P	C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O	Dipeptides	255.127711
Coenzyme F420|C00876	818.1774962	-1	[M+HCOO]-	XXFFZHQKSZLLIT-NALJQGANSA-N	C29H36N5O18P	C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O	Dipeptides	259.178443
Crotonoyl-CoA|C00877	834.134124	-1	[M-H]-	KFWWCMJSYSSPSK-PAXLJYGASA-N	C25H40N7O17P3S	C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2-enoyl CoAs	250.7313851
Crotonoyl-CoA|C00877	856.116124	-1	[M+Na-2H]-	KFWWCMJSYSSPSK-PAXLJYGASA-N	C25H40N7O17P3S	C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2-enoyl CoAs	254.8369375
Crotonoyl-CoA|C00877	880.139624	-1	[M+HCOO]-	KFWWCMJSYSSPSK-PAXLJYGASA-N	C25H40N7O17P3S	C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2-enoyl CoAs	259.398236
Deoxycytidine|C00881	226.083306	-1	[M-H]-	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	C9H13N3O4	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	Pyrimidine 2'-deoxyribonucleosides	150.26497
Deoxycytidine|C00881	248.065306	-1	[M+Na-2H]-	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	C9H13N3O4	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	Pyrimidine 2'-deoxyribonucleosides	150.3721948
Deoxycytidine|C00881	272.088806	-1	[M+HCOO]-	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	C9H13N3O4	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	Pyrimidine 2'-deoxyribonucleosides	150.5852478
Dephospho-CoA|C00882	686.1415787	-1	[M-H]-	KDTSHFARGAKYJN-IBOSZNHHSA-N	C21H35N7O13P2S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Purine ribonucleoside diphosphates	232.2920634
Dephospho-CoA|C00882	708.1235787	-1	[M+Na-2H]-	KDTSHFARGAKYJN-IBOSZNHHSA-N	C21H35N7O13P2S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Purine ribonucleoside diphosphates	235.2229563
Dephospho-CoA|C00882	732.1470787	-1	[M+HCOO]-	KDTSHFARGAKYJN-IBOSZNHHSA-N	C21H35N7O13P2S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Purine ribonucleoside diphosphates	238.5482615
Galactomannan|C00883	503.1617352	-1	[M-H]-	OMDQUFIYNPYJFM-XKDAHURESA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O	Oligosaccharides	206.174551
Galactomannan|C00883	525.1437352	-1	[M+Na-2H]-	OMDQUFIYNPYJFM-XKDAHURESA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O	Oligosaccharides	206.1695119
Galactomannan|C00883	549.1672352	-1	[M+HCOO]-	OMDQUFIYNPYJFM-XKDAHURESA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O	Oligosaccharides	206.3239725
Homocarnosine|C00884	239.1149405	-1	[M-H]-	CCLQKVKJOGVQLU-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN	Hybrid peptides	154.8112732
Homocarnosine|C00884	261.0969405	-1	[M+Na-2H]-	CCLQKVKJOGVQLU-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN	Hybrid peptides	155.1343195
Homocarnosine|C00884	285.1204405	-1	[M+HCOO]-	CCLQKVKJOGVQLU-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN	Hybrid peptides	155.5887449
Isochorismate|C00885	225.0404381	-1	[M-H]-	NTGWPRCCOQCMGE-YUMQZZPRSA-N	C10H10O6	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O	Beta hydroxy acids and derivatives	146.1976759
Isochorismate|C00885	247.0224381	-1	[M+Na-2H]-	NTGWPRCCOQCMGE-YUMQZZPRSA-N	C10H10O6	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O	Beta hydroxy acids and derivatives	146.5095643
Isochorismate|C00885	271.0459381	-1	[M+HCOO]-	NTGWPRCCOQCMGE-YUMQZZPRSA-N	C10H10O6	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O	Beta hydroxy acids and derivatives	146.9411932
Pentanoyl-CoA|C00888	850.1654242	-1	[M-H]-	RXUATCUKICAIOA-ZMHDXICWSA-N	C26H44N7O17P3S	CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	252.5784405
Pentanoyl-CoA|C00888	872.1474242	-1	[M+Na-2H]-	RXUATCUKICAIOA-ZMHDXICWSA-N	C26H44N7O17P3S	CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	256.8160905
Pentanoyl-CoA|C00888	896.1709242	-1	[M+HCOO]-	RXUATCUKICAIOA-ZMHDXICWSA-N	C26H44N7O17P3S	CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	261.5160423
Pregnan-21-al|C00891	301.253666	-1	[M-H]-	UJWPMRYSXHLYMB-GCOKGBOCSA-N	C21H34O	C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CC=O)C	Pregnane steroids	184.8159547
Pregnan-21-al|C00891	323.235666	-1	[M+Na-2H]-	UJWPMRYSXHLYMB-GCOKGBOCSA-N	C21H34O	C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CC=O)C	Pregnane steroids	185.2688663
Pregnan-21-al|C00891	347.259166	-1	[M+HCOO]-	UJWPMRYSXHLYMB-GCOKGBOCSA-N	C21H34O	C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CC=O)C	Pregnane steroids	185.9109011
Pregnan-21-ol|C00892	303.2693161	-1	[M-H]-	DBMUNIJZUYVPCQ-GCOKGBOCSA-N	C21H36O	C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CCO)C	21-hydroxysteroids	184.8245176
Pregnan-21-ol|C00892	325.2513161	-1	[M+Na-2H]-	DBMUNIJZUYVPCQ-GCOKGBOCSA-N	C21H36O	C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CCO)C	21-hydroxysteroids	185.3866845
Pregnan-21-ol|C00892	349.2748161	-1	[M+HCOO]-	DBMUNIJZUYVPCQ-GCOKGBOCSA-N	C21H36O	C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CCO)C	21-hydroxysteroids	186.1493802
Propenoyl-CoA|C00894	820.118474	-1	[M-H]-	POODSGUMUCVRTR-IEXPHMLFSA-N	C24H38N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C=C)O	Acyl CoAs	248.5656078
Propenoyl-CoA|C00894	842.100474	-1	[M+Na-2H]-	POODSGUMUCVRTR-IEXPHMLFSA-N	C24H38N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C=C)O	Acyl CoAs	252.4639823
Propenoyl-CoA|C00894	866.123974	-1	[M+HCOO]-	POODSGUMUCVRTR-IEXPHMLFSA-N	C24H38N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C=C)O	Acyl CoAs	256.8069433
Tos-Lys-CH2Cl|C00896	331.0888414	-1	[M-H]-	RDFCSSHDJSZMTQ-ZDUSSCGKSA-N	C14H21ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl	P-toluenesulfonamides	173.4347895
Tos-Lys-CH2Cl|C00896	353.0708414	-1	[M+Na-2H]-	RDFCSSHDJSZMTQ-ZDUSSCGKSA-N	C14H21ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl	P-toluenesulfonamides	174.0933273
Tos-Lys-CH2Cl|C00896	377.0943414	-1	[M+HCOO]-	RDFCSSHDJSZMTQ-ZDUSSCGKSA-N	C14H21ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl	P-toluenesulfonamides	174.9407183
2-Acetolactate|C00900	131.0349588	-1	[M-H]-	NMDWGEGFJUBKLB-UHFFFAOYSA-N	C5H8O4	CC(=O)C(C)(C(=O)O)O	Short-chain keto acids and derivatives	124.1763039
2-Acetolactate|C00900	153.0169588	-1	[M+Na-2H]-	NMDWGEGFJUBKLB-UHFFFAOYSA-N	C5H8O4	CC(=O)C(C)(C(=O)O)O	Short-chain keto acids and derivatives	126.9304637
2-Acetolactate|C00900	177.0404588	-1	[M+HCOO]-	NMDWGEGFJUBKLB-UHFFFAOYSA-N	C5H8O4	CC(=O)C(C)(C(=O)O)O	Short-chain keto acids and derivatives	129.9911486
2-Oxohexanoic acid|C00902	129.0556943	-1	[M-H]-	XNIHZNNZJHYHLC-UHFFFAOYSA-N	C6H10O3	CCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	128.4362094
2-Oxohexanoic acid|C00902	151.0376943	-1	[M+Na-2H]-	XNIHZNNZJHYHLC-UHFFFAOYSA-N	C6H10O3	CCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	131.0825416
2-Oxohexanoic acid|C00902	175.0611943	-1	[M+HCOO]-	XNIHZNNZJHYHLC-UHFFFAOYSA-N	C6H10O3	CCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	134.0343537
Cinnamaldehyde|C00903	131.0502149	-1	[M-H]-	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	C9H8O	C1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	125.9397765
Cinnamaldehyde|C00903	153.0322149	-1	[M+Na-2H]-	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	C9H8O	C1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	127.4602518
Cinnamaldehyde|C00903	177.0557149	-1	[M+HCOO]-	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	C9H8O	C1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	129.1901216
Citramalyl-CoA|C00904	896.134518	-1	[M-H]-	XYGOWHUIVNMEIA-NOUMMWROSA-N	C26H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)O)O)O	3-hydroxyacyl CoAs	263.6791313
Citramalyl-CoA|C00904	918.116518	-1	[M+Na-2H]-	XYGOWHUIVNMEIA-NOUMMWROSA-N	C26H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)O)O)O	3-hydroxyacyl CoAs	267.9964785
Citramalyl-CoA|C00904	942.140018	-1	[M+HCOO]-	XYGOWHUIVNMEIA-NOUMMWROSA-N	C26H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)O)O)O	3-hydroxyacyl CoAs	272.7702381
5,6-Dihydrothymine|C00906	127.0512776	-1	[M-H]-	NBAKTGXDIBVZOO-UHFFFAOYSA-N	C5H8N2O2	CC1CNC(=O)NC1=O	Hydropyrimidines	124.4116949
5,6-Dihydrothymine|C00906	149.0332776	-1	[M+Na-2H]-	NBAKTGXDIBVZOO-UHFFFAOYSA-N	C5H8N2O2	CC1CNC(=O)NC1=O	Hydropyrimidines	126.6064119
5,6-Dihydrothymine|C00906	173.0567776	-1	[M+HCOO]-	NBAKTGXDIBVZOO-UHFFFAOYSA-N	C5H8N2O2	CC1CNC(=O)NC1=O	Hydropyrimidines	129.0574783
Gentamicin C1a|C00908	448.2776489	-1	[M-H]-	VEGXETMJINRLTH-BOZYPMBZSA-N	C19H39N5O7	C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O	Aminocyclitol glycosides	208.5951667
Gentamicin C1a|C00908	470.2596489	-1	[M+Na-2H]-	VEGXETMJINRLTH-BOZYPMBZSA-N	C19H39N5O7	C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O	Aminocyclitol glycosides	208.7481668
Gentamicin C1a|C00908	494.2831489	-1	[M+HCOO]-	VEGXETMJINRLTH-BOZYPMBZSA-N	C19H39N5O7	C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O	Aminocyclitol glycosides	209.0738534
Leukotriene A4|C00909	317.2121951	-1	[M-H]-	UFPQIRYSPUYQHK-WAQVJNLQSA-N	C20H30O3	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O	Epoxy fatty acids	186.5730927
Leukotriene A4|C00909	339.1941951	-1	[M+Na-2H]-	UFPQIRYSPUYQHK-WAQVJNLQSA-N	C20H30O3	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O	Epoxy fatty acids	188.1035954
Leukotriene A4|C00909	363.2176951	-1	[M+HCOO]-	UFPQIRYSPUYQHK-WAQVJNLQSA-N	C20H30O3	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O	Epoxy fatty acids	189.9429523
3-Methyladenine|C00913	148.0628453	-1	[M-H]-	FSASIHFSFGAIJM-UHFFFAOYSA-N	C6H7N5	CN1C=NC(=C2C1=NC=N2)N	6-aminopurines	128.4967182
3-Methyladenine|C00913	170.0448453	-1	[M+Na-2H]-	FSASIHFSFGAIJM-UHFFFAOYSA-N	C6H7N5	CN1C=NC(=C2C1=NC=N2)N	6-aminopurines	129.5139038
3-Methyladenine|C00913	194.0683453	-1	[M+HCOO]-	FSASIHFSFGAIJM-UHFFFAOYSA-N	C6H7N5	CN1C=NC(=C2C1=NC=N2)N	6-aminopurines	130.6874202
Benzyl viologen|C00915	337.1709989	-1	[M-H]-	LUAZZOXZPVVGSO-UHFFFAOYSA-N	C24H22N2	C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC=CC=C4	Bipyridines and oligopyridines	184.5772527
Benzyl viologen|C00915	359.1529989	-1	[M+Na-2H]-	LUAZZOXZPVVGSO-UHFFFAOYSA-N	C24H22N2	C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC=CC=C4	Bipyridines and oligopyridines	184.4551984
Benzyl viologen|C00915	383.1764989	-1	[M+HCOO]-	LUAZZOXZPVVGSO-UHFFFAOYSA-N	C24H22N2	C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC=CC=C4	Bipyridines and oligopyridines	184.4634472
Cephalosporin C|C00916	414.0976358	-1	[M-H]-	HOKIDJSKDBPKTQ-GLXFQSAKSA-N	C16H21N3O8S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O	N-acyl-alpha amino acids and derivatives	189.2414337
Cephalosporin C|C00916	436.0796358	-1	[M+Na-2H]-	HOKIDJSKDBPKTQ-GLXFQSAKSA-N	C16H21N3O8S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O	N-acyl-alpha amino acids and derivatives	189.5027053
Cephalosporin C|C00916	460.1031358	-1	[M+HCOO]-	HOKIDJSKDBPKTQ-GLXFQSAKSA-N	C16H21N3O8S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O	N-acyl-alpha amino acids and derivatives	189.9319814
Chloramphenicol|C00918	321.0050269	-1	[M-H]-	WIIZWVCIJKGZOK-RKDXNWHRSA-N	C11H12Cl2N2O5	C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	Nitrobenzenes	164.662867
Chloramphenicol|C00918	342.9870269	-1	[M+Na-2H]-	WIIZWVCIJKGZOK-RKDXNWHRSA-N	C11H12Cl2N2O5	C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	Nitrobenzenes	164.8516412
Chloramphenicol|C00918	367.0105269	-1	[M+HCOO]-	WIIZWVCIJKGZOK-RKDXNWHRSA-N	C11H12Cl2N2O5	C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	Nitrobenzenes	165.1767691
Choline sulfate|C00919	182.049229	-1	[M-H]-	WXCQAWGXWVRCGP-UHFFFAOYSA-N	C5H13NO4S	C[N+](C)(C)CCOS(=O)(=O)[O-]	Sulfuric acid monoesters	144.0171214
Choline sulfate|C00919	204.031229	-1	[M+Na-2H]-	WXCQAWGXWVRCGP-UHFFFAOYSA-N	C5H13NO4S	C[N+](C)(C)CCOS(=O)(=O)[O-]	Sulfuric acid monoesters	145.7759313
Choline sulfate|C00919	228.054729	-1	[M+HCOO]-	WXCQAWGXWVRCGP-UHFFFAOYSA-N	C5H13NO4S	C[N+](C)(C)CCOS(=O)(=O)[O-]	Sulfuric acid monoesters	147.7474898
CoA-glutathione|C00920	1071.176066	-1	[M-H]-	JYKWMJBUIXNJOG-JHKACSFWSA-N	C31H51N10O22P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Alkyl-CoA disulfides	276.9247666
CoA-glutathione|C00920	1093.158066	-1	[M+Na-2H]-	JYKWMJBUIXNJOG-JHKACSFWSA-N	C31H51N10O22P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Alkyl-CoA disulfides	281.5096053
CoA-glutathione|C00920	1117.181566	-1	[M+HCOO]-	JYKWMJBUIXNJOG-JHKACSFWSA-N	C31H51N10O22P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Alkyl-CoA disulfides	286.5123195
Dihydropteroate|C00921	313.1054384	-1	[M-H]-	WBFYVDCHGVNRBH-UHFFFAOYSA-N	C14H14N6O3	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)O	Pterins and derivatives	173.0190973
Dihydropteroate|C00921	335.0874384	-1	[M+Na-2H]-	WBFYVDCHGVNRBH-UHFFFAOYSA-N	C14H14N6O3	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)O	Pterins and derivatives	172.6425163
Dihydropteroate|C00921	359.1109384	-1	[M+HCOO]-	WBFYVDCHGVNRBH-UHFFFAOYSA-N	C14H14N6O3	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)O	Pterins and derivatives	172.3555254
2,3-Dimethylmaleate|C00922	143.0349588	-1	[M-H]-	CGBYBGVMDAPUIH-ARJAWSKDSA-N	C6H8O4	C/C(=C(\C)/C(=O)O)/C(=O)O	Methyl-branched fatty acids	126.7781505
2,3-Dimethylmaleate|C00922	165.0169588	-1	[M+Na-2H]-	CGBYBGVMDAPUIH-ARJAWSKDSA-N	C6H8O4	C/C(=C(\C)/C(=O)O)/C(=O)O	Methyl-branched fatty acids	129.0672508
2,3-Dimethylmaleate|C00922	189.0404588	-1	[M+HCOO]-	CGBYBGVMDAPUIH-ARJAWSKDSA-N	C6H8O4	C/C(=C(\C)/C(=O)O)/C(=O)O	Methyl-branched fatty acids	131.6256885
Isonocardicin A|C00927	499.1470285	-1	[M-H]-	CTNZOGJNVIFEBA-MOKAZRKYSA-N	C23H24N4O9	C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N	Dipeptides	205.1451172
Isonocardicin A|C00927	521.1290285	-1	[M+Na-2H]-	CTNZOGJNVIFEBA-MOKAZRKYSA-N	C23H24N4O9	C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N	Dipeptides	206.261944
Isonocardicin A|C00927	545.1525285	-1	[M+HCOO]-	CTNZOGJNVIFEBA-MOKAZRKYSA-N	C23H24N4O9	C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N	Dipeptides	207.6318133
Mercaptoethanol|C00928	77.00663586	-1	[M-H]-	DGVVWUTYPXICAM-UHFFFAOYSA-N	C2H6OS	C(CS)O	Alkylthiols	151.6210668
Mercaptoethanol|C00928	98.98863586	-1	[M+Na-2H]-	DGVVWUTYPXICAM-UHFFFAOYSA-N	C2H6OS	C(CS)O	Alkylthiols	158.4254359
Mercaptoethanol|C00928	123.0121359	-1	[M+HCOO]-	DGVVWUTYPXICAM-UHFFFAOYSA-N	C2H6OS	C(CS)O	Alkylthiols	165.8754019
Porphobilinogen|C00931	225.088057	-1	[M-H]-	QSHWIQZFGQKFMA-UHFFFAOYSA-N	C10H14N2O4	C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O	Aralkylamines	149.5213279
Porphobilinogen|C00931	247.070057	-1	[M+Na-2H]-	QSHWIQZFGQKFMA-UHFFFAOYSA-N	C10H14N2O4	C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O	Aralkylamines	149.9557885
Porphobilinogen|C00931	271.093557	-1	[M+HCOO]-	QSHWIQZFGQKFMA-UHFFFAOYSA-N	C10H14N2O4	C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O	Aralkylamines	150.529651
Sinapine|C00933	309.1581481	-1	[M-H]-	HUJXHFRXWWGYQH-UHFFFAOYSA-O	C16H24NO5	C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC	Coumaric acids and derivatives	181.0936891
Sinapine|C00933	331.1401481	-1	[M+Na-2H]-	HUJXHFRXWWGYQH-UHFFFAOYSA-O	C16H24NO5	C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC	Coumaric acids and derivatives	182.0103347
Sinapine|C00933	355.1636481	-1	[M+HCOO]-	HUJXHFRXWWGYQH-UHFFFAOYSA-O	C16H24NO5	C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC	Coumaric acids and derivatives	183.1048952
2-Aminoadenosine|C00939	281.100353	-1	[M-H]-	ZDTFMPXQUSBYRL-UUOKFMHZSA-N	C10H14N6O4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)N	Purine nucleosides	162.3444872
2-Aminoadenosine|C00939	303.082353	-1	[M+Na-2H]-	ZDTFMPXQUSBYRL-UUOKFMHZSA-N	C10H14N6O4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)N	Purine nucleosides	161.8134086
2-Aminoadenosine|C00939	327.105853	-1	[M+HCOO]-	ZDTFMPXQUSBYRL-UUOKFMHZSA-N	C10H14N6O4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)N	Purine nucleosides	161.3441572
2-Oxoglutaramate|C00940	144.0302078	-1	[M-H]-	COJBGNAUUSNXHX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)N)C(=O)C(=O)O	Short-chain keto acids and derivatives	126.1556437
2-Oxoglutaramate|C00940	166.0122078	-1	[M+Na-2H]-	COJBGNAUUSNXHX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)N)C(=O)C(=O)O	Short-chain keto acids and derivatives	128.3031749
2-Oxoglutaramate|C00940	190.0357078	-1	[M+HCOO]-	COJBGNAUUSNXHX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)N)C(=O)C(=O)O	Short-chain keto acids and derivatives	130.7090744
3',5'-Cyclic CMP|C00941	304.0339865	-1	[M-H]-	WCPTXJJVVDAEMW-XVFCMESISA-N	C9H12N3O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O	Pentose phosphates	161.3457508
3',5'-Cyclic CMP|C00941	326.0159865	-1	[M+Na-2H]-	WCPTXJJVVDAEMW-XVFCMESISA-N	C9H12N3O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O	Pentose phosphates	160.9611164
3',5'-Cyclic CMP|C00941	350.0394865	-1	[M+HCOO]-	WCPTXJJVVDAEMW-XVFCMESISA-N	C9H12N3O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O	Pentose phosphates	160.6539819
3',5'-Cyclic GMP|C00942	344.0401345	-1	[M-H]-	ZOOGRGPOEVQQDX-UUOKFMHZSA-N	C10H12N5O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	169.0791499
3',5'-Cyclic GMP|C00942	366.0221345	-1	[M+Na-2H]-	ZOOGRGPOEVQQDX-UUOKFMHZSA-N	C10H12N5O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	168.3834777
3',5'-Cyclic GMP|C00942	390.0456345	-1	[M+HCOO]-	ZOOGRGPOEVQQDX-UUOKFMHZSA-N	C10H12N5O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	167.7462176
3',5'-Cyclic IMP|C00943	329.0292354	-1	[M-H]-	DMJWGQPYNRPLGA-KQYNXXCUSA-N	C10H11N4O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC=NC4=O)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	166.2800662
3',5'-Cyclic IMP|C00943	351.0112354	-1	[M+Na-2H]-	DMJWGQPYNRPLGA-KQYNXXCUSA-N	C10H11N4O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC=NC4=O)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	165.5550726
3',5'-Cyclic IMP|C00943	375.0347354	-1	[M+HCOO]-	DMJWGQPYNRPLGA-KQYNXXCUSA-N	C10H11N4O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC=NC4=O)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	164.8824503
3-Dehydroquinate|C00944	189.0404381	-1	[M-H]-	WVMWZWGZRAXUBK-SYTVJDICSA-N	C7H10O6	C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O	Alpha hydroxy acids and derivatives	134.4660795
3-Dehydroquinate|C00944	211.0224381	-1	[M+Na-2H]-	WVMWZWGZRAXUBK-SYTVJDICSA-N	C7H10O6	C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O	Alpha hydroxy acids and derivatives	135.2244867
3-Dehydroquinate|C00944	235.0459381	-1	[M+HCOO]-	WVMWZWGZRAXUBK-SYTVJDICSA-N	C7H10O6	C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O	Alpha hydroxy acids and derivatives	136.1297154
Adenosine 2'-phosphate|C00946	346.0557845	-1	[M-H]-	QDFHPFSBQFLLSW-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O	Pentose phosphates	168.9677271
Adenosine 2'-phosphate|C00946	368.0377845	-1	[M+Na-2H]-	QDFHPFSBQFLLSW-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O	Pentose phosphates	168.5021067
Adenosine 2'-phosphate|C00946	392.0612845	-1	[M+HCOO]-	QDFHPFSBQFLLSW-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O	Pentose phosphates	168.1152371
Estradiol-17beta|C00951	271.1703302	-1	[M-H]-	VOXZDWNPVJITMN-ZBRFXRBCSA-N	C18H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	174.1502883
Estradiol-17beta|C00951	293.1523302	-1	[M+Na-2H]-	VOXZDWNPVJITMN-ZBRFXRBCSA-N	C18H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	173.9795453
Estradiol-17beta|C00951	317.1758302	-1	[M+HCOO]-	VOXZDWNPVJITMN-ZBRFXRBCSA-N	C18H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	173.9230487
Indole-3-acetate|C00954	174.0560286	-1	[M-H]-	SEOVTRFCIGRIMH-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	137.0797376
Indole-3-acetate|C00954	196.0380286	-1	[M+Na-2H]-	SEOVTRFCIGRIMH-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	137.4287973
Indole-3-acetate|C00954	220.0615286	-1	[M+HCOO]-	SEOVTRFCIGRIMH-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	137.893584
Indole-3-ethanol|C00955	160.0767641	-1	[M-H]-	MBBOMCVGYCRMEA-UHFFFAOYSA-N	C10H11NO	C1=CC=C2C(=C1)C(=CN2)CCO	3-alkylindoles	135.9579911
Indole-3-ethanol|C00955	182.0587641	-1	[M+Na-2H]-	MBBOMCVGYCRMEA-UHFFFAOYSA-N	C10H11NO	C1=CC=C2C(=C1)C(=CN2)CCO	3-alkylindoles	136.5915943
Indole-3-ethanol|C00955	206.0822641	-1	[M+HCOO]-	MBBOMCVGYCRMEA-UHFFFAOYSA-N	C10H11NO	C1=CC=C2C(=C1)C(=CN2)CCO	3-alkylindoles	137.3650171
L-2-Aminoadipate|C00956	160.0615079	-1	[M-H]-	OYIFNHCXNCRBQI-BYPYZUCNSA-N	C6H11NO4	C(C[C@@H](C(=O)O)N)CC(=O)O	L-alpha-amino acids	130.9736797
L-2-Aminoadipate|C00956	182.0435079	-1	[M+Na-2H]-	OYIFNHCXNCRBQI-BYPYZUCNSA-N	C6H11NO4	C(C[C@@H](C(=O)O)N)CC(=O)O	L-alpha-amino acids	132.7541845
L-2-Aminoadipate|C00956	206.0670079	-1	[M+HCOO]-	OYIFNHCXNCRBQI-BYPYZUCNSA-N	C6H11NO4	C(C[C@@H](C(=O)O)N)CC(=O)O	L-alpha-amino acids	134.7703875
Mercaptopyruvate|C00957	118.980815	-1	[M-H]-	OJOLFAIGOXZBCI-UHFFFAOYSA-N	C3H4O3S	C(C(=O)C(=O)O)S	Alpha-keto acids and derivatives	126.9211102
Mercaptopyruvate|C00957	140.962815	-1	[M+Na-2H]-	OJOLFAIGOXZBCI-UHFFFAOYSA-N	C3H4O3S	C(C(=O)C(=O)O)S	Alpha-keto acids and derivatives	130.7894386
Mercaptopyruvate|C00957	164.986315	-1	[M+HCOO]-	OJOLFAIGOXZBCI-UHFFFAOYSA-N	C3H4O3S	C(C(=O)C(=O)O)S	Alpha-keto acids and derivatives	135.0531624
Prostaglandin B1|C00959	335.2227598	-1	[M-H]-	YBHMPNRDOVPQIN-VSOYFRJCSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O	Prostaglandins and related compounds	189.2883388
Prostaglandin B1|C00959	357.2047598	-1	[M+Na-2H]-	YBHMPNRDOVPQIN-VSOYFRJCSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O	Prostaglandins and related compounds	190.5344613
Prostaglandin B1|C00959	381.2282598	-1	[M+HCOO]-	YBHMPNRDOVPQIN-VSOYFRJCSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O	Prostaglandins and related compounds	192.0597073
Sterigmatocystin|C00961	323.0560882	-1	[M-H]-	UTSVPXMQSFGQTM-DCXZOGHSSA-N	C18H12O6	COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O	Sterigmatocystins	178.3674788
Sterigmatocystin|C00961	345.0380882	-1	[M+Na-2H]-	UTSVPXMQSFGQTM-DCXZOGHSSA-N	C18H12O6	COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O	Sterigmatocystins	177.4040674
Sterigmatocystin|C00961	369.0615882	-1	[M+HCOO]-	UTSVPXMQSFGQTM-DCXZOGHSSA-N	C18H12O6	COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O	Sterigmatocystins	176.4885431
(-)-trans-Carveol|C00964	151.1128153	-1	[M-H]-	BAVONGHXFVOKBV-ZJUUUORDSA-N	C10H16O	CC1=CC[C@H](C[C@@H]1O)C(=C)C	Menthane monoterpenoids	136.1633095
(-)-trans-Carveol|C00964	173.0948153	-1	[M+Na-2H]-	BAVONGHXFVOKBV-ZJUUUORDSA-N	C10H16O	CC1=CC[C@H](C[C@@H]1O)C(=C)C	Menthane monoterpenoids	137.7049917
(-)-trans-Carveol|C00964	197.1183153	-1	[M+HCOO]-	BAVONGHXFVOKBV-ZJUUUORDSA-N	C10H16O	CC1=CC[C@H](C[C@@H]1O)C(=C)C	Menthane monoterpenoids	139.468682
2-Dehydropantoate|C00966	145.0506089	-1	[M-H]-	PKVVTUWHANFMQC-UHFFFAOYSA-N	C6H10O4	CC(C)(CO)C(=O)C(=O)O	Short-chain keto acids and derivatives	129.0183779
2-Dehydropantoate|C00966	167.0326089	-1	[M+Na-2H]-	PKVVTUWHANFMQC-UHFFFAOYSA-N	C6H10O4	CC(C)(CO)C(=O)C(=O)O	Short-chain keto acids and derivatives	131.3854936
2-Dehydropantoate|C00966	191.0561089	-1	[M+HCOO]-	PKVVTUWHANFMQC-UHFFFAOYSA-N	C6H10O4	CC(C)(CO)C(=O)C(=O)O	Short-chain keto acids and derivatives	134.0309261
3',5'-Cyclic dAMP|C00968	312.0503052	-1	[M-H]-	MKMZAENVDZADSW-RRKCRQDMSA-N	C10H12N5O5P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3N=CN=C4N	6-aminopurines	165.2314894
3',5'-Cyclic dAMP|C00968	334.0323052	-1	[M+Na-2H]-	MKMZAENVDZADSW-RRKCRQDMSA-N	C10H12N5O5P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3N=CN=C4N	6-aminopurines	164.5880276
3',5'-Cyclic dAMP|C00968	358.0558052	-1	[M+HCOO]-	MKMZAENVDZADSW-RRKCRQDMSA-N	C10H12N5O5P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3N=CN=C4N	6-aminopurines	164.0020489
3-Hydroxypropanal|C00969	73.02947948	-1	[M-H]-	AKXKFZDCRYJKTF-UHFFFAOYSA-N	C3H6O2	C(CO)C=O	Alpha-hydrogen aldehydes	131.1999455
3-Hydroxypropanal|C00969	95.01147948	-1	[M+Na-2H]-	AKXKFZDCRYJKTF-UHFFFAOYSA-N	C3H6O2	C(CO)C=O	Alpha-hydrogen aldehydes	136.7389655
3-Hydroxypropanal|C00969	119.0349795	-1	[M+HCOO]-	AKXKFZDCRYJKTF-UHFFFAOYSA-N	C3H6O2	C(CO)C=O	Alpha-hydrogen aldehydes	142.8170787
4-Pyridoxolactone|C00971	164.0352931	-1	[M-H]-	HHPDVQLBYQFYFA-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2COC(=O)C2=C1O	Pyridinecarboxylic acids	131.5103534
4-Pyridoxolactone|C00971	186.0172931	-1	[M+Na-2H]-	HHPDVQLBYQFYFA-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2COC(=O)C2=C1O	Pyridinecarboxylic acids	132.1523035
4-Pyridoxolactone|C00971	210.0407931	-1	[M+HCOO]-	HHPDVQLBYQFYFA-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2COC(=O)C2=C1O	Pyridinecarboxylic acids	132.9273047
Dihydrokaempferol|C00974	287.0560882	-1	[M-H]-	PADQINQHPQKXNL-LSDHHAIUSA-N	C15H12O6	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavanonols	165.898684
Dihydrokaempferol|C00974	309.0380882	-1	[M+Na-2H]-	PADQINQHPQKXNL-LSDHHAIUSA-N	C15H12O6	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavanonols	165.3656943
Dihydrokaempferol|C00974	333.0615882	-1	[M+HCOO]-	PADQINQHPQKXNL-LSDHHAIUSA-N	C15H12O6	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavanonols	164.9115802
Dihydroxyfumarate|C00975	146.9934879	-1	[M-H]-	BZCOSCNPHJNQBP-OWOJBTEDSA-N	C4H4O6	C(=C(/C(=O)O)\O)(\C(=O)O)/O	Hydroxy fatty acids	121.8621409
Dihydroxyfumarate|C00975	168.9754879	-1	[M+Na-2H]-	BZCOSCNPHJNQBP-OWOJBTEDSA-N	C4H4O6	C(=C(/C(=O)O)\O)(\C(=O)O)/O	Hydroxy fatty acids	123.974839
Dihydroxyfumarate|C00975	192.9989879	-1	[M+HCOO]-	BZCOSCNPHJNQBP-OWOJBTEDSA-N	C4H4O6	C(=C(/C(=O)O)\O)(\C(=O)O)/O	Hydroxy fatty acids	126.3361063
GDP-D-mannuronate|C00976	618.0491177	-1	[M-H]-	DNBSDUDYNPJVCN-ZXTXFPBHSA-N	C16H23N5O17P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)NC(=NC2=O)N	Purine nucleotide sugars	214.7028674
GDP-D-mannuronate|C00976	640.0311177	-1	[M+Na-2H]-	DNBSDUDYNPJVCN-ZXTXFPBHSA-N	C16H23N5O17P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)NC(=NC2=O)N	Purine nucleotide sugars	215.6643363
GDP-D-mannuronate|C00976	664.0546177	-1	[M+HCOO]-	DNBSDUDYNPJVCN-ZXTXFPBHSA-N	C16H23N5O17P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)NC(=NC2=O)N	Purine nucleotide sugars	216.8658193
L-Tryptophanamide|C00977	202.0985621	-1	[M-H]-	JLSKPBDKNIXMBS-VIFPVBQESA-N	C11H13N3O	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N	Tryptamines and derivatives	147.4823451
L-Tryptophanamide|C00977	224.0805621	-1	[M+Na-2H]-	JLSKPBDKNIXMBS-VIFPVBQESA-N	C11H13N3O	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N	Tryptamines and derivatives	147.6933256
L-Tryptophanamide|C00977	248.1040621	-1	[M+HCOO]-	JLSKPBDKNIXMBS-VIFPVBQESA-N	C11H13N3O	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N	Tryptamines and derivatives	148.0219134
N-Acetylserotonin|C00978	217.0982278	-1	[M-H]-	MVAWJSIDNICKHF-UHFFFAOYSA-N	C12H14N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O	Hydroxyindoles	152.4110439
N-Acetylserotonin|C00978	239.0802278	-1	[M+Na-2H]-	MVAWJSIDNICKHF-UHFFFAOYSA-N	C12H14N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O	Hydroxyindoles	152.5370864
N-Acetylserotonin|C00978	263.1037278	-1	[M+HCOO]-	MVAWJSIDNICKHF-UHFFFAOYSA-N	C12H14N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O	Hydroxyindoles	152.7764787
O-Acetyl-L-serine|C00979	146.0458578	-1	[M-H]-	VZXPDPZARILFQX-BYPYZUCNSA-N	C5H9NO4	CC(=O)OC[C@@H](C(=O)O)N	L-alpha-amino acids	128.1694032
O-Acetyl-L-serine|C00979	168.0278578	-1	[M+Na-2H]-	VZXPDPZARILFQX-BYPYZUCNSA-N	C5H9NO4	CC(=O)OC[C@@H](C(=O)O)N	L-alpha-amino acids	130.488279
O-Acetyl-L-serine|C00979	192.0513578	-1	[M+HCOO]-	VZXPDPZARILFQX-BYPYZUCNSA-N	C5H9NO4	CC(=O)OC[C@@H](C(=O)O)N	L-alpha-amino acids	133.0785642
Renilla luciferin|C00982	406.1560771	-1	[M-H]-	KAEGGIFPLJZUOZ-UHFFFAOYSA-N	C26H21N3O2	C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=CC=C5	Imidazopyrazines	191.7277578
Renilla luciferin|C00982	428.1380771	-1	[M+Na-2H]-	KAEGGIFPLJZUOZ-UHFFFAOYSA-N	C26H21N3O2	C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=CC=C5	Imidazopyrazines	190.403375
Renilla luciferin|C00982	452.1615771	-1	[M+HCOO]-	KAEGGIFPLJZUOZ-UHFFFAOYSA-N	C26H21N3O2	C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=CC=C5	Imidazopyrazines	189.1131556
1,3-Diaminopropane|C00986	73.0770984	-1	[M-H]-	XFNJVJPLKCPIBV-UHFFFAOYSA-N	C3H10N2	C(CN)CN	Monoalkylamines	129.5791626
1,3-Diaminopropane|C00986	95.0590984	-1	[M+Na-2H]-	XFNJVJPLKCPIBV-UHFFFAOYSA-N	C3H10N2	C(CN)CN	Monoalkylamines	135.1655693
1,3-Diaminopropane|C00986	119.0825984	-1	[M+HCOO]-	XFNJVJPLKCPIBV-UHFFFAOYSA-N	C3H10N2	C(CN)CN	Monoalkylamines	141.2989461
2-Phosphoglycolate|C00988	154.9750746	-1	[M-H]-	ASCFNMCAHFUBCO-UHFFFAOYSA-N	C2H5O6P	C(C(=O)O)OP(=O)(O)O	Monoalkyl phosphates	125.859731
2-Phosphoglycolate|C00988	176.9570746	-1	[M+Na-2H]-	ASCFNMCAHFUBCO-UHFFFAOYSA-N	C2H5O6P	C(C(=O)O)OP(=O)(O)O	Monoalkyl phosphates	128.5939516
2-Phosphoglycolate|C00988	200.9805746	-1	[M+HCOO]-	ASCFNMCAHFUBCO-UHFFFAOYSA-N	C2H5O6P	C(C(=O)O)OP(=O)(O)O	Monoalkyl phosphates	131.626818
4-Hydroxybutanoic acid|C00989	103.0400442	-1	[M-H]-	SJZRECIVHVDYJC-UHFFFAOYSA-N	C4H8O3	C(CC(=O)O)CO	Hydroxy fatty acids	124.9124209
4-Hydroxybutanoic acid|C00989	125.0220442	-1	[M+Na-2H]-	SJZRECIVHVDYJC-UHFFFAOYSA-N	C4H8O3	C(CC(=O)O)CO	Hydroxy fatty acids	128.743485
4-Hydroxybutanoic acid|C00989	149.0455442	-1	[M+HCOO]-	SJZRECIVHVDYJC-UHFFFAOYSA-N	C4H8O3	C(CC(=O)O)CO	Hydroxy fatty acids	132.9717576
5-Aminopentanamide|C00990	115.0876631	-1	[M-H]-	OTIAVLWNTIXJDO-UHFFFAOYSA-N	C5H12N2O	C(CCN)CC(=O)N	Delta amino acids and derivatives	125.9695413
5-Aminopentanamide|C00990	137.0696631	-1	[M+Na-2H]-	OTIAVLWNTIXJDO-UHFFFAOYSA-N	C5H12N2O	C(CCN)CC(=O)N	Delta amino acids and derivatives	129.1706628
5-Aminopentanamide|C00990	161.0931631	-1	[M+HCOO]-	OTIAVLWNTIXJDO-UHFFFAOYSA-N	C5H12N2O	C(CCN)CC(=O)N	Delta amino acids and derivatives	132.7226707
D-Alanyl-D-alanine|C00993	159.0774923	-1	[M-H]-	DEFJQIDDEAULHB-QWWZWVQMSA-N	C6H12N2O3	C[C@H](C(=O)N[C@H](C)C(=O)O)N	Dipeptides	131.731552
D-Alanyl-D-alanine|C00993	181.0594923	-1	[M+Na-2H]-	DEFJQIDDEAULHB-QWWZWVQMSA-N	C6H12N2O3	C[C@H](C(=O)N[C@H](C)C(=O)O)N	Dipeptides	133.7200743
D-Alanyl-D-alanine|C00993	205.0829923	-1	[M+HCOO]-	DEFJQIDDEAULHB-QWWZWVQMSA-N	C6H12N2O3	C[C@H](C(=O)N[C@H](C)C(=O)O)N	Dipeptides	135.9564383
D-Prephenyllactate|C00994	297.0615675	-1	[M-H]-	LNGMWZFHTXFDNM-UYVLXELHSA-N	C13H14O8	C[C@H](C(=O)OC1C=CC(C=C1)(CC(=O)C(=O)O)C(=O)O)O	Tricarboxylic acids and derivatives	165.1402043
D-Prephenyllactate|C00994	319.0435675	-1	[M+Na-2H]-	LNGMWZFHTXFDNM-UYVLXELHSA-N	C13H14O8	C[C@H](C(=O)OC1C=CC(C=C1)(CC(=O)C(=O)O)C(=O)O)O	Tricarboxylic acids and derivatives	165.1939584
D-Prephenyllactate|C00994	343.0670675	-1	[M+HCOO]-	LNGMWZFHTXFDNM-UYVLXELHSA-N	C13H14O8	C[C@H](C(=O)OC1C=CC(C=C1)(CC(=O)C(=O)O)C(=O)O)O	Tricarboxylic acids and derivatives	165.3723275
Formylmethanofuran|C01001	775.2679317	-1	[M-H]-	RGBIJPWAWLXPOC-NBAFEDJBSA-N	C35H44N4O16	C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)OCC2=COC(=C2)CNC=O	Dipeptides	255.8665214
Formylmethanofuran|C01001	797.2499317	-1	[M+Na-2H]-	RGBIJPWAWLXPOC-NBAFEDJBSA-N	C35H44N4O16	C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)OCC2=COC(=C2)CNC=O	Dipeptides	260.4529178
Formylmethanofuran|C01001	821.2734317	-1	[M+HCOO]-	RGBIJPWAWLXPOC-NBAFEDJBSA-N	C35H44N4O16	C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)OCC2=COC(=C2)CNC=O	Dipeptides	265.5472016
N-Methylnicotinate|C01004	136.0403785	-1	[M-H]-	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C7H7NO2	C[N+]1=CC=CC(=C1)C(=O)[O-]	Alkaloids and derivatives	123.780053
N-Methylnicotinate|C01004	158.0223785	-1	[M+Na-2H]-	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C7H7NO2	C[N+]1=CC=CC(=C1)C(=O)[O-]	Alkaloids and derivatives	125.3384388
N-Methylnicotinate|C01004	182.0458785	-1	[M+HCOO]-	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C7H7NO2	C[N+]1=CC=CC(=C1)C(=O)[O-]	Alkaloids and derivatives	127.1019323
O-Phospho-L-serine|C01005	184.0016237	-1	[M-H]-	BZQFBWGGLXLEPQ-REOHCLBHSA-N	C3H8NO6P	C([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	130.590126
O-Phospho-L-serine|C01005	205.9836237	-1	[M+Na-2H]-	BZQFBWGGLXLEPQ-REOHCLBHSA-N	C3H8NO6P	C([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	132.4767032
O-Phospho-L-serine|C01005	230.0071237	-1	[M+HCOO]-	BZQFBWGGLXLEPQ-REOHCLBHSA-N	C3H8NO6P	C([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	134.5986711
Reduced riboflavin|C01007	377.1466346	-1	[M-H]-	SGSVWAYHEWEQET-SCRDCRAPSA-N	C17H22N4O6	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO)O)O)O	Flavins	185.4399582
Reduced riboflavin|C01007	399.1286346	-1	[M+Na-2H]-	SGSVWAYHEWEQET-SCRDCRAPSA-N	C17H22N4O6	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO)O)O)O	Flavins	185.4878838
Reduced riboflavin|C01007	423.1521346	-1	[M+HCOO]-	SGSVWAYHEWEQET-SCRDCRAPSA-N	C17H22N4O6	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO)O)O)O	Flavins	185.6755956
Trimethylsulfonium|C01008	76.03519636	-1	[M-H]-	NRZWQKGABZFFKE-UHFFFAOYSA-N	C3H9S	C[S+](C)C	Organosulfur compounds	156.3788714
Trimethylsulfonium|C01008	98.01719636	-1	[M+Na-2H]-	NRZWQKGABZFFKE-UHFFFAOYSA-N	C3H9S	C[S+](C)C	Organosulfur compounds	163.1757493
Trimethylsulfonium|C01008	122.0406964	-1	[M+HCOO]-	NRZWQKGABZFFKE-UHFFFAOYSA-N	C3H9S	C[S+](C)C	Organosulfur compounds	170.6183144
UDP-2-deoxyglucose|C01009	549.0528061	-1	[M-H]-	MEJLHDUXDMCALH-GUBZJDGZSA-N	C15H24N2O16P2	C1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	Pyrimidine nucleotide sugars	204.9871179
UDP-2-deoxyglucose|C01009	571.0348061	-1	[M+Na-2H]-	MEJLHDUXDMCALH-GUBZJDGZSA-N	C15H24N2O16P2	C1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	Pyrimidine nucleotide sugars	205.9252912
UDP-2-deoxyglucose|C01009	595.0583061	-1	[M+HCOO]-	MEJLHDUXDMCALH-GUBZJDGZSA-N	C15H24N2O16P2	C1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	Pyrimidine nucleotide sugars	207.1000448
Urea-1-carboxylate|C01010	103.014892	-1	[M-H]-	AVWRKZWQTYIKIY-UHFFFAOYSA-N	C2H4N2O3	C(=O)(N)NC(=O)O	Ureas	120.8069438
Urea-1-carboxylate|C01010	124.996892	-1	[M+Na-2H]-	AVWRKZWQTYIKIY-UHFFFAOYSA-N	C2H4N2O3	C(=O)(N)NC(=O)O	Ureas	124.808282
Urea-1-carboxylate|C01010	149.020392	-1	[M+HCOO]-	AVWRKZWQTYIKIY-UHFFFAOYSA-N	C2H4N2O3	C(=O)(N)NC(=O)O	Ureas	129.2092923
(R)-Pantolactone|C01012	129.0556943	-1	[M-H]-	SERHXTVXHNVDKA-BYPYZUCNSA-N	C6H10O3	CC1(COC(=O)[C@@H]1O)C	Gamma butyrolactones	125.2141422
(R)-Pantolactone|C01012	151.0376943	-1	[M+Na-2H]-	SERHXTVXHNVDKA-BYPYZUCNSA-N	C6H10O3	CC1(COC(=O)[C@@H]1O)C	Gamma butyrolactones	127.4710927
(R)-Pantolactone|C01012	175.0611943	-1	[M+HCOO]-	SERHXTVXHNVDKA-BYPYZUCNSA-N	C6H10O3	CC1(COC(=O)[C@@H]1O)C	Gamma butyrolactones	129.9932093
3-Hydroxypropanoate|C01013	89.0243941	-1	[M-H]-	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	C3H6O3	C(CO)C(=O)O	Beta hydroxy acids and derivatives	125.0304541
3-Hydroxypropanoate|C01013	111.0063941	-1	[M+Na-2H]-	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	C3H6O3	C(CO)C(=O)O	Beta hydroxy acids and derivatives	129.6504772
3-Hydroxypropanoate|C01013	135.0298941	-1	[M+HCOO]-	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	C3H6O3	C(CO)C(=O)O	Beta hydroxy acids and derivatives	134.7302476
3-Isopropylcatechol|C01014	151.0764297	-1	[M-H]-	XLZHGKDRKSKCAU-UHFFFAOYSA-N	C9H12O2	CC(C)C1=C(C(=CC=C1)O)O	Cumenes	131.0967738
3-Isopropylcatechol|C01014	173.0584297	-1	[M+Na-2H]-	XLZHGKDRKSKCAU-UHFFFAOYSA-N	C9H12O2	CC(C)C1=C(C(=CC=C1)O)O	Cumenes	132.5191882
3-Isopropylcatechol|C01014	197.0819297	-1	[M+HCOO]-	XLZHGKDRKSKCAU-UHFFFAOYSA-N	C9H12O2	CC(C)C1=C(C(=CC=C1)O)O	Cumenes	134.1451847
cis-4-Hydroxy-L-proline|C01015	130.0509432	-1	[M-H]-	PMMYEEVYMWASQN-IMJSIDKUSA-N	C5H9NO3	C1[C@@H](CN[C@@H]1C(=O)O)O	Proline and derivatives	123.049502
cis-4-Hydroxy-L-proline|C01015	152.0329432	-1	[M+Na-2H]-	PMMYEEVYMWASQN-IMJSIDKUSA-N	C5H9NO3	C1[C@@H](CN[C@@H]1C(=O)O)O	Proline and derivatives	125.1063672
cis-4-Hydroxy-L-proline|C01015	176.0564432	-1	[M+HCOO]-	PMMYEEVYMWASQN-IMJSIDKUSA-N	C5H9NO3	C1[C@@H](CN[C@@H]1C(=O)O)O	Proline and derivatives	127.4115421
6-Hydroxynicotinate|C01020	138.0196431	-1	[M-H]-	BLHCMGRVFXRYRN-UHFFFAOYSA-N	C6H5NO3	C1=CC(=O)NC=C1C(=O)O	Pyridinecarboxylic acids	124.2606964
6-Hydroxynicotinate|C01020	160.0016431	-1	[M+Na-2H]-	BLHCMGRVFXRYRN-UHFFFAOYSA-N	C6H5NO3	C1=CC(=O)NC=C1C(=O)O	Pyridinecarboxylic acids	125.850541
6-Hydroxynicotinate|C01020	184.0251431	-1	[M+HCOO]-	BLHCMGRVFXRYRN-UHFFFAOYSA-N	C6H5NO3	C1=CC(=O)NC=C1C(=O)O	Pyridinecarboxylic acids	127.6477794
Dihydrostreptomycin|C01023	582.2740201	-1	[M-H]-	ASXBYYWOLISCLQ-HZYVHMACSA-N	C21H41N7O12	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O	Aminocyclitol glycosides	231.3748403
Dihydrostreptomycin|C01023	604.2560201	-1	[M+Na-2H]-	ASXBYYWOLISCLQ-HZYVHMACSA-N	C21H41N7O12	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O	Aminocyclitol glycosides	232.5532774
Dihydrostreptomycin|C01023	628.2795201	-1	[M+HCOO]-	ASXBYYWOLISCLQ-HZYVHMACSA-N	C21H41N7O12	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O	Aminocyclitol glycosides	234.0004642
Hydroxymethylbilane|C01024	853.2784964	-1	[M-H]-	WDFJYRZCZIUBPR-UHFFFAOYSA-N	C40H46N4O17	C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	Tetrapyrroles and derivatives	285.6478393
Hydroxymethylbilane|C01024	875.2604964	-1	[M+Na-2H]-	WDFJYRZCZIUBPR-UHFFFAOYSA-N	C40H46N4O17	C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	Tetrapyrroles and derivatives	291.4614564
Hydroxymethylbilane|C01024	899.2839964	-1	[M+HCOO]-	WDFJYRZCZIUBPR-UHFFFAOYSA-N	C40H46N4O17	C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	Tetrapyrroles and derivatives	297.8861804
N,N-Dimethylglycine|C01026	102.0560286	-1	[M-H]-	FFDGPVCHZBVARC-UHFFFAOYSA-N	C4H9NO2	CN(C)CC(=O)O	Alpha amino acids	125.2565974
N,N-Dimethylglycine|C01026	124.0380286	-1	[M+Na-2H]-	FFDGPVCHZBVARC-UHFFFAOYSA-N	C4H9NO2	CN(C)CC(=O)O	Alpha amino acids	129.3158637
N,N-Dimethylglycine|C01026	148.0615286	-1	[M+HCOO]-	FFDGPVCHZBVARC-UHFFFAOYSA-N	C4H9NO2	CN(C)CC(=O)O	Alpha amino acids	133.7896424
N6-Hydroxy-L-lysine|C01028	161.0931424	-1	[M-H]-	FZQOIMPLZAYIKU-YFKPBYRVSA-N	C6H14N2O3	C(CCNO)C[C@@H](C(=O)O)N	Alpha amino acids	132.1676872
N6-Hydroxy-L-lysine|C01028	183.0751424	-1	[M+Na-2H]-	FZQOIMPLZAYIKU-YFKPBYRVSA-N	C6H14N2O3	C(CCNO)C[C@@H](C(=O)O)N	Alpha amino acids	133.9319138
N6-Hydroxy-L-lysine|C01028	207.0986424	-1	[M+HCOO]-	FZQOIMPLZAYIKU-YFKPBYRVSA-N	C6H14N2O3	C(CCNO)C[C@@H](C(=O)O)N	Alpha amino acids	135.9338079
N8-Acetylspermidine|C01029	186.1611625	-1	[M-H]-	FONIWJIDLJEJTL-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCCNCCCN	Carboximidic acids	146.8480326
N8-Acetylspermidine|C01029	208.1431625	-1	[M+Na-2H]-	FONIWJIDLJEJTL-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCCNCCCN	Carboximidic acids	148.3912237
N8-Acetylspermidine|C01029	232.1666625	-1	[M+HCOO]-	FONIWJIDLJEJTL-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCCNCCCN	Carboximidic acids	150.1656123
S-Formylglutathione|C01031	334.071421	-1	[M-H]-	FHXAGOICBFGEBF-BQBZGAKWSA-N	C11H17N3O7S	C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	170.0484347
S-Formylglutathione|C01031	356.053421	-1	[M+Na-2H]-	FHXAGOICBFGEBF-BQBZGAKWSA-N	C11H17N3O7S	C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	170.272963
S-Formylglutathione|C01031	380.076921	-1	[M+HCOO]-	FHXAGOICBFGEBF-BQBZGAKWSA-N	C11H17N3O7S	C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	170.6396464
2-Methylbutanoyl-CoA|C01033	850.1654242	-1	[M-H]-	LYNVNYDEQMMNMZ-XGXNYEOVSA-N	C26H44N7O17P3S	CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	253.302389
2-Methylbutanoyl-CoA|C01033	872.1474242	-1	[M+Na-2H]-	LYNVNYDEQMMNMZ-XGXNYEOVSA-N	C26H44N7O17P3S	CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	257.6064908
2-Methylbutanoyl-CoA|C01033	896.1709242	-1	[M+HCOO]-	LYNVNYDEQMMNMZ-XGXNYEOVSA-N	C26H44N7O17P3S	CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	262.3779709
3-Oxo-Delta5-steroid|C01034	271.2067157	-1	[M-H]-	BTWXCZBMTLSXQW-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CC=C4CC(=O)CCC4(C3CC2)C	NA	176.7205277
3-Oxo-Delta5-steroid|C01034	293.1887157	-1	[M+Na-2H]-	BTWXCZBMTLSXQW-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CC=C4CC(=O)CCC4(C3CC2)C	NA	176.7782283
3-Oxo-Delta5-steroid|C01034	317.2122157	-1	[M+HCOO]-	BTWXCZBMTLSXQW-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CC=C4CC(=O)CCC4(C3CC2)C	NA	176.9732771
4-Guanidinobutanoate|C01035	144.0778267	-1	[M-H]-	TUHVEAJXIMEOSA-UHFFFAOYSA-N	C5H11N3O2	C(CC(=O)O)CN=C(N)N	Gamma amino acids and derivatives	130.2620784
4-Guanidinobutanoate|C01035	166.0598267	-1	[M+Na-2H]-	TUHVEAJXIMEOSA-UHFFFAOYSA-N	C5H11N3O2	C(CC(=O)O)CN=C(N)N	Gamma amino acids and derivatives	132.5648673
4-Guanidinobutanoate|C01035	190.0833267	-1	[M+HCOO]-	TUHVEAJXIMEOSA-UHFFFAOYSA-N	C5H11N3O2	C(CC(=O)O)CN=C(N)N	Gamma amino acids and derivatives	135.1426181
4-Maleylacetoacetate|C01036	199.024788	-1	[M-H]-	GACSIVHAIFQKTC-UPHRSURJSA-N	C8H8O6	C(C(=O)CC(=O)O)C(=O)/C=C\C(=O)O	Medium-chain keto acids and derivatives	138.7223688
4-Maleylacetoacetate|C01036	221.006788	-1	[M+Na-2H]-	GACSIVHAIFQKTC-UPHRSURJSA-N	C8H8O6	C(C(=O)CC(=O)O)C(=O)/C=C\C(=O)O	Medium-chain keto acids and derivatives	139.5955791
4-Maleylacetoacetate|C01036	245.030288	-1	[M+HCOO]-	GACSIVHAIFQKTC-UPHRSURJSA-N	C8H8O6	C(C(=O)CC(=O)O)C(=O)/C=C\C(=O)O	Medium-chain keto acids and derivatives	140.6385458
7,8-Diaminononanoate|C01037	187.145178	-1	[M-H]-	KCEGBPIYGIWCDH-UHFFFAOYSA-N	C9H20N2O2	CC(C(CCCCCC(=O)O)N)N	Medium-chain fatty acids	144.0100287
7,8-Diaminononanoate|C01037	209.127178	-1	[M+Na-2H]-	KCEGBPIYGIWCDH-UHFFFAOYSA-N	C9H20N2O2	CC(C(CCCCCC(=O)O)N)N	Medium-chain fatty acids	145.3536879
7,8-Diaminononanoate|C01037	233.150678	-1	[M+HCOO]-	KCEGBPIYGIWCDH-UHFFFAOYSA-N	C9H20N2O2	CC(C(CCCCCC(=O)O)N)N	Medium-chain fatty acids	146.9186267
L-Gulono-1,4-lactone|C01040	177.0404381	-1	[M-H]-	SXZYCXMUPBBULW-SKNVOMKLSA-N	C6H10O6	C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O	Gamma butyrolactones	130.8195792
L-Gulono-1,4-lactone|C01040	199.0224381	-1	[M+Na-2H]-	SXZYCXMUPBBULW-SKNVOMKLSA-N	C6H10O6	C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O	Gamma butyrolactones	131.7918381
L-Gulono-1,4-lactone|C01040	223.0459381	-1	[M+HCOO]-	SXZYCXMUPBBULW-SKNVOMKLSA-N	C6H10O6	C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O	Gamma butyrolactones	132.9289745
Monodehydroascorbate|C01041	174.016963	-1	[M-H]-	LHFJOBMTAJJOTB-JLAZNSOCSA-N	C6H7O6	C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O	Furanones	129.3273745
Monodehydroascorbate|C01041	195.998963	-1	[M+Na-2H]-	LHFJOBMTAJJOTB-JLAZNSOCSA-N	C6H7O6	C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O	Furanones	130.2566962
Monodehydroascorbate|C01041	220.022463	-1	[M+HCOO]-	LHFJOBMTAJJOTB-JLAZNSOCSA-N	C6H7O6	C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O	Furanones	131.3447731
N-Acetyl-L-aspartate|C01042	174.0407725	-1	[M-H]-	OTCCIMWXFLJLIA-BYPYZUCNSA-N	C6H9NO5	CC(=O)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	132.332046
N-Acetyl-L-aspartate|C01042	196.0227725	-1	[M+Na-2H]-	OTCCIMWXFLJLIA-BYPYZUCNSA-N	C6H9NO5	CC(=O)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	133.8736344
N-Acetyl-L-aspartate|C01042	220.0462725	-1	[M+HCOO]-	OTCCIMWXFLJLIA-BYPYZUCNSA-N	C6H9NO5	CC(=O)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	135.6256617
N-Carbamoylsarcosine|C01043	131.0461922	-1	[M-H]-	SREKYKXYSQMOIB-UHFFFAOYSA-N	C4H8N2O3	CN(CC(=O)O)C(=O)N	Alpha amino acids and derivatives	124.9166288
N-Carbamoylsarcosine|C01043	153.0281922	-1	[M+Na-2H]-	SREKYKXYSQMOIB-UHFFFAOYSA-N	C4H8N2O3	CN(CC(=O)O)C(=O)N	Alpha amino acids and derivatives	127.7378685
N-Carbamoylsarcosine|C01043	177.0516922	-1	[M+HCOO]-	SREKYKXYSQMOIB-UHFFFAOYSA-N	C4H8N2O3	CN(CC(=O)O)C(=O)N	Alpha amino acids and derivatives	130.8681659
N-Formyl-L-aspartate|C01044	160.0251224	-1	[M-H]-	MQUUQXIFCBBFDP-VKHMYHEASA-N	C5H7NO5	C([C@@H](C(=O)O)NC=O)C(=O)O	Aspartic acid and derivatives	127.8215105
N-Formyl-L-aspartate|C01044	182.0071224	-1	[M+Na-2H]-	MQUUQXIFCBBFDP-VKHMYHEASA-N	C5H7NO5	C([C@@H](C(=O)O)NC=O)C(=O)O	Aspartic acid and derivatives	129.6041369
N-Formyl-L-aspartate|C01044	206.0306224	-1	[M+HCOO]-	MQUUQXIFCBBFDP-VKHMYHEASA-N	C5H7NO5	C([C@@H](C(=O)O)NC=O)C(=O)O	Aspartic acid and derivatives	131.613152
N-Formyl-L-glutamate|C01045	174.0407725	-1	[M-H]-	ADZLWSMFHHHOBV-BYPYZUCNSA-N	C6H9NO5	C(CC(=O)O)[C@@H](C(=O)O)NC=O	Glutamic acid and derivatives	132.4717048
N-Formyl-L-glutamate|C01045	196.0227725	-1	[M+Na-2H]-	ADZLWSMFHHHOBV-BYPYZUCNSA-N	C6H9NO5	C(CC(=O)O)[C@@H](C(=O)O)NC=O	Glutamic acid and derivatives	133.9185236
N-Formyl-L-glutamate|C01045	220.0462725	-1	[M+HCOO]-	ADZLWSMFHHHOBV-BYPYZUCNSA-N	C6H9NO5	C(CC(=O)O)[C@@H](C(=O)O)NC=O	Glutamic acid and derivatives	135.5703921
N-Methyl-L-glutamate|C01046	160.0615079	-1	[M-H]-	XLBVNMSMFQMKEY-BYPYZUCNSA-N	C6H11NO4	CN[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	131.6155627
N-Methyl-L-glutamate|C01046	182.0435079	-1	[M+Na-2H]-	XLBVNMSMFQMKEY-BYPYZUCNSA-N	C6H11NO4	CN[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	133.5160382
N-Methyl-L-glutamate|C01046	206.0670079	-1	[M+HCOO]-	XLBVNMSMFQMKEY-BYPYZUCNSA-N	C6H11NO4	CN[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	135.6600739
N5-Ethyl-L-glutamine|C01047	173.0931424	-1	[M-H]-	DATAGRPVKZEWHA-YFKPBYRVSA-N	C7H14N2O3	CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	137.9128962
N5-Ethyl-L-glutamine|C01047	195.0751424	-1	[M+Na-2H]-	DATAGRPVKZEWHA-YFKPBYRVSA-N	C7H14N2O3	CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	139.5432401
N5-Ethyl-L-glutamine|C01047	219.0986424	-1	[M+HCOO]-	DATAGRPVKZEWHA-YFKPBYRVSA-N	C7H14N2O3	CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	141.4015591
UDP-N-acetylmuramate|C01050	678.0953993	-1	[M-H]-	NQBRVZNDBBMBLJ-MQTLHLSBSA-N	C20H31N3O19P2	C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	232.7737386
UDP-N-acetylmuramate|C01050	700.0773993	-1	[M+Na-2H]-	NQBRVZNDBBMBLJ-MQTLHLSBSA-N	C20H31N3O19P2	C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	235.0620588
UDP-N-acetylmuramate|C01050	724.1008993	-1	[M+HCOO]-	NQBRVZNDBBMBLJ-MQTLHLSBSA-N	C20H31N3O19P2	C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	237.6981324
Uroporphyrinogen III|C01051	835.2679317	-1	[M-H]-	HUHWZXWWOFSFKF-UHFFFAOYSA-N	C40H44N4O16	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	Porphyrins	270.8531106
Uroporphyrinogen III|C01051	857.2499317	-1	[M+Na-2H]-	HUHWZXWWOFSFKF-UHFFFAOYSA-N	C40H44N4O16	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	Porphyrins	275.8074719
Uroporphyrinogen III|C01051	881.2734317	-1	[M+HCOO]-	HUHWZXWWOFSFKF-UHFFFAOYSA-N	C40H44N4O16	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	Porphyrins	281.3089842
(R)-4-Dehydropantoate|C01053	145.0506089	-1	[M-H]-	HVMPYIKTQSOMHA-BYPYZUCNSA-N	C6H10O4	CC(C)(C=O)[C@H](C(=O)O)O	Hydroxy fatty acids	128.8740369
(R)-4-Dehydropantoate|C01053	167.0326089	-1	[M+Na-2H]-	HVMPYIKTQSOMHA-BYPYZUCNSA-N	C6H10O4	CC(C)(C=O)[C@H](C(=O)O)O	Hydroxy fatty acids	131.2362987
(R)-4-Dehydropantoate|C01053	191.0561089	-1	[M+HCOO]-	HVMPYIKTQSOMHA-BYPYZUCNSA-N	C6H10O4	CC(C)(C=O)[C@H](C(=O)O)O	Hydroxy fatty acids	133.8763311
(S)-2,3-Epoxysqualene|C01054	425.3788666	-1	[M-H]-	QYIMSPSDBYKPPY-RSKUXYSASA-N	C30H50O	CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C	Triterpenoids	208.0633411
(S)-2,3-Epoxysqualene|C01054	447.3608666	-1	[M+Na-2H]-	QYIMSPSDBYKPPY-RSKUXYSASA-N	C30H50O	CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C	Triterpenoids	210.6904609
(S)-2,3-Epoxysqualene|C01054	471.3843666	-1	[M+HCOO]-	QYIMSPSDBYKPPY-RSKUXYSASA-N	C30H50O	CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C	Triterpenoids	213.7456739
(S)-6-Hydroxynicotine|C01056	177.1033132	-1	[M-H]-	ATRCOGLZUCICIV-VIFPVBQESA-N	C10H14N2O	CN1CCC[C@H]1C2=CNC(=O)C=C2	Pyrrolidinylpyridines	143.0438295
(S)-6-Hydroxynicotine|C01056	199.0853132	-1	[M+Na-2H]-	ATRCOGLZUCICIV-VIFPVBQESA-N	C10H14N2O	CN1CCC[C@H]1C2=CNC(=O)C=C2	Pyrrolidinylpyridines	143.6498744
(S)-6-Hydroxynicotine|C01056	223.1088132	-1	[M+HCOO]-	ATRCOGLZUCICIV-VIFPVBQESA-N	C10H14N2O	CN1CCC[C@H]1C2=CNC(=O)C=C2	Pyrrolidinylpyridines	144.4028028
2,5-Dihydroxypyridine|C01059	110.0247284	-1	[M-H]-	CHGPEDOMXOLANF-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC=C1O	Pyridinones	118.8108811
2,5-Dihydroxypyridine|C01059	132.0067284	-1	[M+Na-2H]-	CHGPEDOMXOLANF-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC=C1O	Pyridinones	121.2627774
2,5-Dihydroxypyridine|C01059	156.0302284	-1	[M+HCOO]-	CHGPEDOMXOLANF-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC=C1O	Pyridinones	123.9918931
3,5-Diiodo-L-tyrosine|C01060	431.8598892	-1	[M-H]-	NYPYHUZRZVSYKL-ZETCQYMHSA-N	C9H9I2NO3	C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N	Tyrosine and derivatives	168.0219566
3,5-Diiodo-L-tyrosine|C01060	453.8418892	-1	[M+Na-2H]-	NYPYHUZRZVSYKL-ZETCQYMHSA-N	C9H9I2NO3	C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N	Tyrosine and derivatives	169.6122553
3,5-Diiodo-L-tyrosine|C01060	477.8653892	-1	[M+HCOO]-	NYPYHUZRZVSYKL-ZETCQYMHSA-N	C9H9I2NO3	C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N	Tyrosine and derivatives	171.4546101
5-Dehydro-D-gluconate|C01062	193.0353527	-1	[M-H]-	IZSRJDGCGRAUAR-MROZADKFSA-N	C6H10O7	C(C(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Medium-chain hydroxy acids and derivatives	132.1779584
5-Dehydro-D-gluconate|C01062	215.0173527	-1	[M+Na-2H]-	IZSRJDGCGRAUAR-MROZADKFSA-N	C6H10O7	C(C(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Medium-chain hydroxy acids and derivatives	133.1959305
5-Dehydro-D-gluconate|C01062	239.0408527	-1	[M+HCOO]-	IZSRJDGCGRAUAR-MROZADKFSA-N	C6H10O7	C(C(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Medium-chain hydroxy acids and derivatives	134.3861724
6-Carboxyhexanoyl-CoA|C01063	908.1709035	-1	[M-H]-	LYCRXMTYUZDUGA-UYRKPTJQSA-N	C28H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O)O	2,3,4-saturated fatty acyl CoAs	266.6635341
6-Carboxyhexanoyl-CoA|C01063	930.1529035	-1	[M+Na-2H]-	LYCRXMTYUZDUGA-UYRKPTJQSA-N	C28H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O)O	2,3,4-saturated fatty acyl CoAs	271.3173133
6-Carboxyhexanoyl-CoA|C01063	954.1764035	-1	[M+HCOO]-	LYCRXMTYUZDUGA-UYRKPTJQSA-N	C28H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O)O	2,3,4-saturated fatty acyl CoAs	276.4499927
Cyclohexane-1,3-dione|C01066	111.0451296	-1	[M-H]-	HJSLFCCWAKVHIW-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CC(=O)C1	Beta-diketones	121.5718114
Cyclohexane-1,3-dione|C01066	133.0271296	-1	[M+Na-2H]-	HJSLFCCWAKVHIW-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CC(=O)C1	Beta-diketones	124.1491034
Cyclohexane-1,3-dione|C01066	157.0506296	-1	[M+HCOO]-	HJSLFCCWAKVHIW-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CC(=O)C1	Beta-diketones	127.0148523
D-Galactose 6-sulfate|C01067	259.0129031	-1	[M-H]-	OKUVUONOJCDUJY-PHYPRBDBSA-N	C6H12O9S	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OS(=O)(=O)O	Hexoses	146.1388989
D-Galactose 6-sulfate|C01067	280.9949031	-1	[M+Na-2H]-	OKUVUONOJCDUJY-PHYPRBDBSA-N	C6H12O9S	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OS(=O)(=O)O	Hexoses	146.40685
D-Galactose 6-sulfate|C01067	305.0184031	-1	[M+HCOO]-	OKUVUONOJCDUJY-PHYPRBDBSA-N	C6H12O9S	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OS(=O)(=O)O	Hexoses	146.7963895
D-Ribitol 5-phosphate|C01068	231.0275041	-1	[M-H]-	VJDOAZKNBQCAGE-LMVFSUKVSA-N	C5H13O8P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	141.7427076
D-Ribitol 5-phosphate|C01068	253.0095041	-1	[M+Na-2H]-	VJDOAZKNBQCAGE-LMVFSUKVSA-N	C5H13O8P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	142.7879883
D-Ribitol 5-phosphate|C01068	277.0330041	-1	[M+HCOO]-	VJDOAZKNBQCAGE-LMVFSUKVSA-N	C5H13O8P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	144.0150764
Desulfoglucotropeolin|C01069	328.0860085	-1	[M-H]-	QXWFHEDNDCNERW-RFEZBLSLSA-N	C14H19NO6S	C1=CC=C(C=C1)C/C(=N/O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Desulfoglucosinolates	171.8746852
Desulfoglucotropeolin|C01069	350.0680085	-1	[M+Na-2H]-	QXWFHEDNDCNERW-RFEZBLSLSA-N	C14H19NO6S	C1=CC=C(C=C1)C/C(=N/O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Desulfoglucosinolates	172.0032428
Desulfoglucotropeolin|C01069	374.0915085	-1	[M+HCOO]-	QXWFHEDNDCNERW-RFEZBLSLSA-N	C14H19NO6S	C1=CC=C(C=C1)C/C(=N/O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Desulfoglucosinolates	172.2696401
N-Acetyl-beta-alanine|C01073	130.0509432	-1	[M-H]-	LJLLAWRMBZNPMO-UHFFFAOYSA-N	C5H9NO3	CC(=O)NCCC(=O)O	Carboxylic acids	127.3551704
N-Acetyl-beta-alanine|C01073	152.0329432	-1	[M+Na-2H]-	LJLLAWRMBZNPMO-UHFFFAOYSA-N	C5H9NO3	CC(=O)NCCC(=O)O	Carboxylic acids	130.133521
N-Acetyl-beta-alanine|C01073	176.0564432	-1	[M+HCOO]-	LJLLAWRMBZNPMO-UHFFFAOYSA-N	C5H9NO3	CC(=O)NCCC(=O)O	Carboxylic acids	133.2216547
N-Sulfo-D-glucosamine|C01075	258.0288875	-1	[M-H]-	PRDZVHCOEWJPOB-IVMDWMLBSA-N	C6H13NO8S	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O)O	Hexoses	146.2763513
N-Sulfo-D-glucosamine|C01075	280.0108875	-1	[M+Na-2H]-	PRDZVHCOEWJPOB-IVMDWMLBSA-N	C6H13NO8S	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O)O	Hexoses	146.4849672
N-Sulfo-D-glucosamine|C01075	304.0343875	-1	[M+HCOO]-	PRDZVHCOEWJPOB-IVMDWMLBSA-N	C6H13NO8S	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O)O	Hexoses	146.8102381
O-Acetyl-L-homoserine|C01077	160.0615079	-1	[M-H]-	FCXZBWSIAGGPCB-YFKPBYRVSA-N	C6H11NO4	CC(=O)OCC[C@@H](C(=O)O)N	L-alpha-amino acids	132.4748726
O-Acetyl-L-homoserine|C01077	182.0435079	-1	[M+Na-2H]-	FCXZBWSIAGGPCB-YFKPBYRVSA-N	C6H11NO4	CC(=O)OCC[C@@H](C(=O)O)N	L-alpha-amino acids	134.3998047
O-Acetyl-L-homoserine|C01077	206.0670079	-1	[M+HCOO]-	FCXZBWSIAGGPCB-YFKPBYRVSA-N	C6H11NO4	CC(=O)OCC[C@@H](C(=O)O)N	L-alpha-amino acids	136.5694455
Protoporphyrinogen IX|C01079	567.2976561	-1	[M-H]-	UHSGPDMIQQYNAX-UHFFFAOYSA-N	C34H40N4O4	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)CCC(=O)O)C)C=C)C)C=C)C	Porphyrins	234.7890987
Protoporphyrinogen IX|C01079	589.2796561	-1	[M+Na-2H]-	UHSGPDMIQQYNAX-UHFFFAOYSA-N	C34H40N4O4	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)CCC(=O)O)C)C=C)C)C=C)C	Porphyrins	236.5877754
Protoporphyrinogen IX|C01079	613.3031561	-1	[M+HCOO]-	UHSGPDMIQQYNAX-UHFFFAOYSA-N	C34H40N4O4	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)CCC(=O)O)C)C=C)C)C=C)C	Porphyrins	238.726993
Reduced coenzyme F420|C01080	774.1876463	-1	[M-H]-	IXPYGZIWHPPILV-NALJQGANSA-N	C29H38N5O18P	C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O	Dipeptides	252.1328636
Reduced coenzyme F420|C01080	796.1696463	-1	[M+Na-2H]-	IXPYGZIWHPPILV-NALJQGANSA-N	C29H38N5O18P	C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O	Dipeptides	255.8880983
Reduced coenzyme F420|C01080	820.1931463	-1	[M+HCOO]-	IXPYGZIWHPPILV-NALJQGANSA-N	C29H38N5O18P	C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O	Dipeptides	260.0941553
Thiamin monophosphate|C01081	344.0713378	-1	[M-H]-	HZSAJDVWZRBGIF-UHFFFAOYSA-O	C12H18N4O4PS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O	Thiamine phosphates	174.4935484
Thiamin monophosphate|C01081	366.0533378	-1	[M+Na-2H]-	HZSAJDVWZRBGIF-UHFFFAOYSA-O	C12H18N4O4PS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O	Thiamine phosphates	174.7396944
Thiamin monophosphate|C01081	390.0768378	-1	[M+HCOO]-	HZSAJDVWZRBGIF-UHFFFAOYSA-O	C12H18N4O4PS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O	Thiamine phosphates	175.1350614
alpha,alpha-Trehalose|C01083	341.1089117	-1	[M-H]-	HDTRYLNUVZCQOY-LIZSDCNHSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O	O-glycosyl compounds	174.3755353
alpha,alpha-Trehalose|C01083	363.0909117	-1	[M+Na-2H]-	HDTRYLNUVZCQOY-LIZSDCNHSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O	O-glycosyl compounds	173.9265279
alpha,alpha-Trehalose|C01083	387.1144117	-1	[M+HCOO]-	HDTRYLNUVZCQOY-LIZSDCNHSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O	O-glycosyl compounds	173.5647391
(R)-2-Hydroxyglutarate|C01087	147.0298734	-1	[M-H]-	HWXBTNAVRSUOJR-GSVOUGTGSA-N	C5H8O5	C(CC(=O)O)[C@H](C(=O)O)O	Short-chain hydroxy acids and derivatives	126.5324472
(R)-2-Hydroxyglutarate|C01087	169.0118734	-1	[M+Na-2H]-	HWXBTNAVRSUOJR-GSVOUGTGSA-N	C5H8O5	C(CC(=O)O)[C@H](C(=O)O)O	Short-chain hydroxy acids and derivatives	128.6892348
(R)-2-Hydroxyglutarate|C01087	193.0353734	-1	[M+HCOO]-	HWXBTNAVRSUOJR-GSVOUGTGSA-N	C5H8O5	C(CC(=O)O)[C@H](C(=O)O)O	Short-chain hydroxy acids and derivatives	131.1059164
(R)-3,3-Dimethylmalate|C01088	161.0455235	-1	[M-H]-	KSAIICDEQGEQBK-VKHMYHEASA-N	C6H10O5	CC(C)([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	130.6825528
(R)-3,3-Dimethylmalate|C01088	183.0275235	-1	[M+Na-2H]-	KSAIICDEQGEQBK-VKHMYHEASA-N	C6H10O5	CC(C)([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	132.6609616
(R)-3,3-Dimethylmalate|C01088	207.0510235	-1	[M+HCOO]-	KSAIICDEQGEQBK-VKHMYHEASA-N	C6H10O5	CC(C)([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	134.8858633
(R)-3-Hydroxybutanoate|C01089	103.0400442	-1	[M-H]-	WHBMMWSBFZVSSR-GSVOUGTGSA-N	C4H8O3	C[C@H](CC(=O)O)O	Beta hydroxy acids and derivatives	124.257148
(R)-3-Hydroxybutanoate|C01089	125.0220442	-1	[M+Na-2H]-	WHBMMWSBFZVSSR-GSVOUGTGSA-N	C4H8O3	C[C@H](CC(=O)O)O	Beta hydroxy acids and derivatives	128.1330612
(R)-3-Hydroxybutanoate|C01089	149.0455442	-1	[M+HCOO]-	WHBMMWSBFZVSSR-GSVOUGTGSA-N	C4H8O3	C[C@H](CC(=O)O)O	Beta hydroxy acids and derivatives	132.4092909
16alpha-Hydroxysteroid|C01090	291.2329305	-1	[M-H]-	KVUXYQHEESDGIJ-QCQGDQOKSA-N	C19H32O2	CC12CCC3C(C1C[C@H](C2)O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	179.1051984
16alpha-Hydroxysteroid|C01090	313.2149305	-1	[M+Na-2H]-	KVUXYQHEESDGIJ-QCQGDQOKSA-N	C19H32O2	CC12CCC3C(C1C[C@H](C2)O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	179.3910418
16alpha-Hydroxysteroid|C01090	337.2384305	-1	[M+HCOO]-	KVUXYQHEESDGIJ-QCQGDQOKSA-N	C19H32O2	CC12CCC3C(C1C[C@H](C2)O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	179.841876
Deacetylvindoline|C01091	413.2081723	-1	[M-H]-	ZDKMPOJNYNVYLA-PEGGBQQISA-N	C23H30N2O5	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	Plumeran-type alkaloids	203.0183693
Deacetylvindoline|C01091	435.1901723	-1	[M+Na-2H]-	ZDKMPOJNYNVYLA-PEGGBQQISA-N	C23H30N2O5	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	Plumeran-type alkaloids	203.5745122
Deacetylvindoline|C01091	459.2136723	-1	[M+HCOO]-	ZDKMPOJNYNVYLA-PEGGBQQISA-N	C23H30N2O5	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	Plumeran-type alkaloids	204.3362564
8-Amino-7-oxononanoate|C01092	186.1135435	-1	[M-H]-	GUAHPAJOXVYFON-UHFFFAOYSA-N	C9H17NO3	CC(C(=O)CCCCCC(=O)O)N	Medium-chain fatty acids	143.2264353
8-Amino-7-oxononanoate|C01092	208.0955435	-1	[M+Na-2H]-	GUAHPAJOXVYFON-UHFFFAOYSA-N	C9H17NO3	CC(C(=O)CCCCCC(=O)O)N	Medium-chain fatty acids	144.5541831
8-Amino-7-oxononanoate|C01092	232.1190435	-1	[M+HCOO]-	GUAHPAJOXVYFON-UHFFFAOYSA-N	C9H17NO3	CC(C(=O)CCCCCC(=O)O)N	Medium-chain fatty acids	146.0996607
Cellobiono-1,5-lactone|C01093	339.0932616	-1	[M-H]-	FSICMNGKCHFHGP-ZNLUKOTNSA-N	C12H20O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)O)O)O)O	Gluconolactones	172.9791747
Cellobiono-1,5-lactone|C01093	361.0752616	-1	[M+Na-2H]-	FSICMNGKCHFHGP-ZNLUKOTNSA-N	C12H20O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)O)O)O)O	Gluconolactones	172.5099947
Cellobiono-1,5-lactone|C01093	385.0987616	-1	[M+HCOO]-	FSICMNGKCHFHGP-ZNLUKOTNSA-N	C12H20O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)O)O)O)O	Gluconolactones	172.1248654
D-Fructose 1-phosphate|C01094	259.0224187	-1	[M-H]-	RHKKZBWRNHGJEZ-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Hexose phosphates	147.2156332
D-Fructose 1-phosphate|C01094	281.0044187	-1	[M+Na-2H]-	RHKKZBWRNHGJEZ-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Hexose phosphates	147.5396193
D-Fructose 1-phosphate|C01094	305.0279187	-1	[M+HCOO]-	RHKKZBWRNHGJEZ-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Hexose phosphates	147.9911438
D-Ribose 5-diphosphate|C01095	308.9781846	-1	[M-H]-	NSCLVINFVJKEKF-TXICZTDVSA-N	C5H12O11P2	C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	153.185445
D-Ribose 5-diphosphate|C01095	330.9601846	-1	[M+Na-2H]-	NSCLVINFVJKEKF-TXICZTDVSA-N	C5H12O11P2	C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	153.3569946
D-Ribose 5-diphosphate|C01095	354.9836846	-1	[M+HCOO]-	NSCLVINFVJKEKF-TXICZTDVSA-N	C5H12O11P2	C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	153.6490014
L-Fuculose 1-phosphate|C01099	243.0275041	-1	[M-H]-	KNYGWWDTPGSEPD-LFRDXLMFSA-N	C6H13O8P	C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O	Monosaccharide phosphates	144.6614489
L-Fuculose 1-phosphate|C01099	265.0095041	-1	[M+Na-2H]-	KNYGWWDTPGSEPD-LFRDXLMFSA-N	C6H13O8P	C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O	Monosaccharide phosphates	145.4991003
L-Fuculose 1-phosphate|C01099	289.0330041	-1	[M+HCOO]-	KNYGWWDTPGSEPD-LFRDXLMFSA-N	C6H13O8P	C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O	Monosaccharide phosphates	146.5062963
L-Histidinol phosphate|C01100	220.0492426	-1	[M-H]-	CWNDERHTHMWBSI-YFKPBYRVSA-N	C6H12N3O4P	C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N	Phosphoethanolamines	143.1457589
L-Histidinol phosphate|C01100	242.0312426	-1	[M+Na-2H]-	CWNDERHTHMWBSI-YFKPBYRVSA-N	C6H12N3O4P	C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N	Phosphoethanolamines	143.9156341
L-Histidinol phosphate|C01100	266.0547426	-1	[M+HCOO]-	CWNDERHTHMWBSI-YFKPBYRVSA-N	C6H12N3O4P	C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N	Phosphoethanolamines	144.8432936
O-Phospho-L-homoserine|C01102	198.0172738	-1	[M-H]-	FXDNYOANAXWZHG-VKHMYHEASA-N	C4H10NO6P	C(COP(=O)(O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	134.8828561
O-Phospho-L-homoserine|C01102	219.9992738	-1	[M+Na-2H]-	FXDNYOANAXWZHG-VKHMYHEASA-N	C4H10NO6P	C(COP(=O)(O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	136.4347017
O-Phospho-L-homoserine|C01102	244.0227738	-1	[M+HCOO]-	FXDNYOANAXWZHG-VKHMYHEASA-N	C4H10NO6P	C(COP(=O)(O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	138.2008294
Orotidine 5'-phosphate|C01103	367.018396	-1	[M-H]-	KYOBSHFOBAOFBF-XVFCMESISA-N	C10H13N2O11P	C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O	Pyrimidine ribonucleoside monophosphates	170.5044496
Orotidine 5'-phosphate|C01103	389.000396	-1	[M+Na-2H]-	KYOBSHFOBAOFBF-XVFCMESISA-N	C10H13N2O11P	C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O	Pyrimidine ribonucleoside monophosphates	170.2884805
Orotidine 5'-phosphate|C01103	413.023896	-1	[M+HCOO]-	KYOBSHFOBAOFBF-XVFCMESISA-N	C10H13N2O11P	C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O	Pyrimidine ribonucleoside monophosphates	170.177405
Trimethylamine N-oxide|C01104	74.06111398	-1	[M-H]-	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C3H9NO	C[N+](C)(C)[O-]	Trialkyl amine oxides	138.170713
Trimethylamine N-oxide|C01104	96.04311398	-1	[M+Na-2H]-	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C3H9NO	C[N+](C)(C)[O-]	Trialkyl amine oxides	142.4432284
Trimethylamine N-oxide|C01104	120.066614	-1	[M+HCOO]-	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C3H9NO	C[N+](C)(C)[O-]	Trialkyl amine oxides	147.1335308
(R)-5-Phosphomevalonate|C01107	227.0325895	-1	[M-H]-	OKZYCXHTTZZYSK-ZCFIWIBFSA-N	C6H13O7P	C[C@@](CCOP(=O)(O)O)(CC(=O)O)O	Monoalkyl phosphates	144.0540972
(R)-5-Phosphomevalonate|C01107	249.0145895	-1	[M+Na-2H]-	OKZYCXHTTZZYSK-ZCFIWIBFSA-N	C6H13O7P	C[C@@](CCOP(=O)(O)O)(CC(=O)O)O	Monoalkyl phosphates	145.2495717
(R)-5-Phosphomevalonate|C01107	273.0380895	-1	[M+HCOO]-	OKZYCXHTTZZYSK-ZCFIWIBFSA-N	C6H13O7P	C[C@@](CCOP(=O)(O)O)(CC(=O)O)O	Monoalkyl phosphates	146.6415081
1,2,3-Trihydroxybenzene|C01108	125.0243941	-1	[M-H]-	WQGWDDDVZFFDIG-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C(=C1)O)O)O	5-unsubstituted pyrrogallols	119.6664028
1,2,3-Trihydroxybenzene|C01108	147.0063941	-1	[M+Na-2H]-	WQGWDDDVZFFDIG-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C(=C1)O)O)O	5-unsubstituted pyrrogallols	121.7316689
1,2,3-Trihydroxybenzene|C01108	171.0298941	-1	[M+HCOO]-	WQGWDDDVZFFDIG-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C(=C1)O)O)O	5-unsubstituted pyrrogallols	124.0398336
4-Methylene-L-glutamine|C01109	157.0618423	-1	[M-H]-	CEVQXWMPODOBRM-BYPYZUCNSA-N	C6H10N2O3	C=C(C[C@@H](C(=O)O)N)C(=O)N	L-alpha-amino acids	129.8107628
4-Methylene-L-glutamine|C01109	179.0438423	-1	[M+Na-2H]-	CEVQXWMPODOBRM-BYPYZUCNSA-N	C6H10N2O3	C=C(C[C@@H](C(=O)O)N)C(=O)N	L-alpha-amino acids	131.6707258
4-Methylene-L-glutamine|C01109	203.0673423	-1	[M+HCOO]-	CEVQXWMPODOBRM-BYPYZUCNSA-N	C6H10N2O3	C=C(C[C@@H](C(=O)O)N)C(=O)N	L-alpha-amino acids	133.7691334
5-Amino-2-oxopentanoic acid|C01110	130.0509432	-1	[M-H]-	BWHGMFYTDQEALD-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)C(=O)O)CN	Short-chain keto acids and derivatives	125.7114563
5-Amino-2-oxopentanoic acid|C01110	152.0329432	-1	[M+Na-2H]-	BWHGMFYTDQEALD-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)C(=O)O)CN	Short-chain keto acids and derivatives	128.3365033
5-Amino-2-oxopentanoic acid|C01110	176.0564432	-1	[M+HCOO]-	BWHGMFYTDQEALD-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)C(=O)O)CN	Short-chain keto acids and derivatives	131.2612597
7,8-Dihydroxykynurenate|C01111	220.0251224	-1	[M-H]-	TYPRWJJYCBNAQC-UHFFFAOYSA-N	C10H7NO5	C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O	Quinoline carboxylic acids	143.3676873
7,8-Dihydroxykynurenate|C01111	242.0071224	-1	[M+Na-2H]-	TYPRWJJYCBNAQC-UHFFFAOYSA-N	C10H7NO5	C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O	Quinoline carboxylic acids	143.1691178
7,8-Dihydroxykynurenate|C01111	266.0306224	-1	[M+HCOO]-	TYPRWJJYCBNAQC-UHFFFAOYSA-N	C10H7NO5	C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O	Quinoline carboxylic acids	143.0481464
D-Arabinose 5-phosphate|C01112	229.011854	-1	[M-H]-	PPQRONHOSHZGFQ-WDCZJNDASA-N	C5H11O8P	C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O	Pentose phosphates	140.3608267
D-Arabinose 5-phosphate|C01112	250.993854	-1	[M+Na-2H]-	PPQRONHOSHZGFQ-WDCZJNDASA-N	C5H11O8P	C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O	Pentose phosphates	141.3458126
D-Arabinose 5-phosphate|C01112	275.017354	-1	[M+HCOO]-	PPQRONHOSHZGFQ-WDCZJNDASA-N	C5H11O8P	C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O	Pentose phosphates	142.5055121
O-Succinyl-L-homoserine|C01118	218.0669872	-1	[M-H]-	GNISQJGXJIDKDJ-YFKPBYRVSA-N	C8H13NO6	C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	146.6197297
O-Succinyl-L-homoserine|C01118	240.0489872	-1	[M+Na-2H]-	GNISQJGXJIDKDJ-YFKPBYRVSA-N	C8H13NO6	C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	147.5004738
O-Succinyl-L-homoserine|C01118	264.0724872	-1	[M+HCOO]-	GNISQJGXJIDKDJ-YFKPBYRVSA-N	C8H13NO6	C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	148.55065
Oxidized dithiothreitol|C01119	150.9892716	-1	[M-H]-	YPGMOWHXEQDBBV-IMJSIDKUSA-N	C4H8O2S2	C1[C@@H]([C@H](CSS1)O)O	Dithianes	131.8700766
Oxidized dithiothreitol|C01119	172.9712716	-1	[M+Na-2H]-	YPGMOWHXEQDBBV-IMJSIDKUSA-N	C4H8O2S2	C1[C@@H]([C@H](CSS1)O)O	Dithianes	134.4704111
Oxidized dithiothreitol|C01119	196.9947716	-1	[M+HCOO]-	YPGMOWHXEQDBBV-IMJSIDKUSA-N	C4H8O2S2	C1[C@@H]([C@H](CSS1)O)O	Dithianes	137.3645195
Sphinganine 1-phosphate|C01120	380.2571103	-1	[M-H]-	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	C18H40NO5P	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	195.1155927
Sphinganine 1-phosphate|C01120	402.2391103	-1	[M+Na-2H]-	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	C18H40NO5P	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	196.5802889
Sphinganine 1-phosphate|C01120	426.2626103	-1	[M+HCOO]-	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	C18H40NO5P	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	198.3529071
Streptidine 6-phosphate|C01121	341.0979837	-1	[M-H]-	UUUGVWGQJIFFRM-FUHDGFEASA-N	C8H19N6O7P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N	Cyclohexanols	168.2435504
Streptidine 6-phosphate|C01121	363.0799837	-1	[M+Na-2H]-	UUUGVWGQJIFFRM-FUHDGFEASA-N	C8H19N6O7P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N	Cyclohexanols	168.190443
Streptidine 6-phosphate|C01121	387.1034837	-1	[M+HCOO]-	UUUGVWGQJIFFRM-FUHDGFEASA-N	C8H19N6O7P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N	Cyclohexanols	168.2495526
(-)-trans-Isopiperitenol|C01123	151.1128153	-1	[M-H]-	OLAKPNFIICOONC-ZJUUUORDSA-N	C10H16O	CC1=C[C@@H]([C@H](CC1)C(=C)C)O	Menthane monoterpenoids	136.1828656
(-)-trans-Isopiperitenol|C01123	173.0948153	-1	[M+Na-2H]-	OLAKPNFIICOONC-ZJUUUORDSA-N	C10H16O	CC1=C[C@@H]([C@H](CC1)C(=C)C)O	Menthane monoterpenoids	137.7237937
(-)-trans-Isopiperitenol|C01123	197.1183153	-1	[M+HCOO]-	OLAKPNFIICOONC-ZJUUUORDSA-N	C10H16O	CC1=C[C@@H]([C@H](CC1)C(=C)C)O	Menthane monoterpenoids	139.4866626
18-Hydroxycorticosterone|C01124	361.2020243	-1	[M-H]-	HFSXHZZDNDGLQN-ZVIOFETBSA-N	C21H30O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O	21-hydroxysteroids	191.8974142
18-Hydroxycorticosterone|C01124	383.1840243	-1	[M+Na-2H]-	HFSXHZZDNDGLQN-ZVIOFETBSA-N	C21H30O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O	21-hydroxysteroids	192.2658652
18-Hydroxycorticosterone|C01124	407.2075243	-1	[M+HCOO]-	HFSXHZZDNDGLQN-ZVIOFETBSA-N	C21H30O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O	21-hydroxysteroids	192.8215508
Dihydro-4,4-dimethyl-2,3-furandione|C01125	127.0400442	-1	[M-H]-	HRTOQFBQOFIFEE-UHFFFAOYSA-N	C6H8O3	CC1(COC(=O)C1=O)C	Gamma butyrolactones	123.5956459
Dihydro-4,4-dimethyl-2,3-furandione|C01125	149.0220442	-1	[M+Na-2H]-	HRTOQFBQOFIFEE-UHFFFAOYSA-N	C6H8O3	CC1(COC(=O)C1=O)C	Gamma butyrolactones	125.7909575
Dihydro-4,4-dimethyl-2,3-furandione|C01125	173.0455442	-1	[M+HCOO]-	HRTOQFBQOFIFEE-UHFFFAOYSA-N	C6H8O3	CC1(COC(=O)C1=O)C	Gamma butyrolactones	128.2441802
(2E,6E)-Farnesol|C01126	221.1910657	-1	[M-H]-	CRDAMVZIKSXKFV-YFVJMOTDSA-N	C15H26O	CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C	Sesquiterpenoids	159.0943422
(2E,6E)-Farnesol|C01126	243.1730657	-1	[M+Na-2H]-	CRDAMVZIKSXKFV-YFVJMOTDSA-N	C15H26O	CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C	Sesquiterpenoids	160.1674429
(2E,6E)-Farnesol|C01126	267.1965657	-1	[M+HCOO]-	CRDAMVZIKSXKFV-YFVJMOTDSA-N	C15H26O	CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C	Sesquiterpenoids	161.4645281
4-Hydroxy-2-oxoglutarate|C01127	161.009138	-1	[M-H]-	WXSKVKPSMAHCSG-UHFFFAOYSA-N	C5H6O6	C(C(C(=O)O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	126.6042769
4-Hydroxy-2-oxoglutarate|C01127	182.991138	-1	[M+Na-2H]-	WXSKVKPSMAHCSG-UHFFFAOYSA-N	C5H6O6	C(C(C(=O)O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	128.3177821
4-Hydroxy-2-oxoglutarate|C01127	207.014638	-1	[M+HCOO]-	WXSKVKPSMAHCSG-UHFFFAOYSA-N	C5H6O6	C(C(C(=O)O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	130.2528924
N-Acetyl-D-glucosaminate|C01133	236.0775519	-1	[M-H]-	LZKNVSNNPRQZJB-DBRKOABJSA-N	C8H15NO7	CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O	N-acyl-alpha amino acids	147.1812718
N-Acetyl-D-glucosaminate|C01133	258.0595519	-1	[M+Na-2H]-	LZKNVSNNPRQZJB-DBRKOABJSA-N	C8H15NO7	CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O	N-acyl-alpha amino acids	147.7603005
N-Acetyl-D-glucosaminate|C01133	282.0830519	-1	[M+HCOO]-	LZKNVSNNPRQZJB-DBRKOABJSA-N	C8H15NO7	CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O	N-acyl-alpha amino acids	148.4884614
Pantetheine 4'-phosphate|C01134	357.0890589	-1	[M-H]-	JDMUPRLRUUMCTL-VIFPVBQESA-N	C11H23N2O7PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Monoalkyl phosphates	175.8726794
Pantetheine 4'-phosphate|C01134	379.0710589	-1	[M+Na-2H]-	JDMUPRLRUUMCTL-VIFPVBQESA-N	C11H23N2O7PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Monoalkyl phosphates	176.9113763
Pantetheine 4'-phosphate|C01134	403.0945589	-1	[M+HCOO]-	JDMUPRLRUUMCTL-VIFPVBQESA-N	C11H23N2O7PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Monoalkyl phosphates	178.1706005
S-Acetyldihydrolipoamide|C01136	248.078421	-1	[M-H]-	ARGXEXVCHMNAQU-UHFFFAOYSA-N	C10H19NO2S2	CC(=O)SC(CCCCC(=O)N)CCS	Fatty amides	159.9878428
S-Acetyldihydrolipoamide|C01136	270.060421	-1	[M+Na-2H]-	ARGXEXVCHMNAQU-UHFFFAOYSA-N	C10H19NO2S2	CC(=O)SC(CCCCC(=O)N)CCS	Fatty amides	161.3158089
S-Acetyldihydrolipoamide|C01136	294.083921	-1	[M+HCOO]-	ARGXEXVCHMNAQU-UHFFFAOYSA-N	C10H19NO2S2	CC(=O)SC(CCCCC(=O)N)CCS	Fatty amides	162.8729196
S-Adenosylmethioninamine|C01137	354.1479348	-1	[M-H]-	ZUNBITIXDCPNSD-LSRJEVITSA-N	C14H23N6O3S	C[S+](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	176.9979908
S-Adenosylmethioninamine|C01137	376.1299348	-1	[M+Na-2H]-	ZUNBITIXDCPNSD-LSRJEVITSA-N	C14H23N6O3S	C[S+](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	176.9249962
S-Adenosylmethioninamine|C01137	400.1534348	-1	[M+HCOO]-	ZUNBITIXDCPNSD-LSRJEVITSA-N	C14H23N6O3S	C[S+](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	176.9800718
Streptomycin 6-phosphate|C01138	660.2247005	-1	[M-H]-	BWVNOTYEDMJNDA-TWBNDLJKSA-N	C21H40N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O	Aminocyclitol glycosides	241.0219239
Streptomycin 6-phosphate|C01138	682.2067005	-1	[M+Na-2H]-	BWVNOTYEDMJNDA-TWBNDLJKSA-N	C21H40N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O	Aminocyclitol glycosides	242.843092
Streptomycin 6-phosphate|C01138	706.2302005	-1	[M+HCOO]-	BWVNOTYEDMJNDA-TWBNDLJKSA-N	C21H40N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O	Aminocyclitol glycosides	244.9832225
(3S)-3,6-Diaminohexanoate|C01142	145.0982278	-1	[M-H]-	QKEWQOJCHPFEAF-YFKPBYRVSA-N	C6H14N2O2	C(C[C@@H](CC(=O)O)N)CN	Beta amino acids and derivatives	130.2765399
(3S)-3,6-Diaminohexanoate|C01142	167.0802278	-1	[M+Na-2H]-	QKEWQOJCHPFEAF-YFKPBYRVSA-N	C6H14N2O2	C(C[C@@H](CC(=O)O)N)CN	Beta amino acids and derivatives	132.4918422
(3S)-3,6-Diaminohexanoate|C01142	191.1037278	-1	[M+HCOO]-	QKEWQOJCHPFEAF-YFKPBYRVSA-N	C6H14N2O2	C(C[C@@H](CC(=O)O)N)CN	Beta amino acids and derivatives	134.9811204
(R)-5-Diphosphomevalonate|C01143	306.99892	-1	[M-H]-	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	C6H14O10P2	C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	Organic pyrophosphates	156.9824193
(R)-5-Diphosphomevalonate|C01143	328.98092	-1	[M+Na-2H]-	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	C6H14O10P2	C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	Organic pyrophosphates	157.6546906
(R)-5-Diphosphomevalonate|C01143	353.00442	-1	[M+HCOO]-	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	C6H14O10P2	C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	Organic pyrophosphates	158.4945656
(S)-3-Hydroxybutanoyl-CoA|C01144	852.1446887	-1	[M-H]-	QHHKKMYHDBRONY-VKBDFPRVSA-N	C25H42N7O18P3S	C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(R)-3-hydroxyacyl CoAs	255.236118
(S)-3-Hydroxybutanoyl-CoA|C01144	874.1266887	-1	[M+Na-2H]-	QHHKKMYHDBRONY-VKBDFPRVSA-N	C25H42N7O18P3S	C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(R)-3-hydroxyacyl CoAs	259.3870611
(S)-3-Hydroxybutanoyl-CoA|C01144	898.1501887	-1	[M+HCOO]-	QHHKKMYHDBRONY-VKBDFPRVSA-N	C25H42N7O18P3S	C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(R)-3-hydroxyacyl CoAs	263.9946124
2-Hydroxy-3-oxopropanoate|C01146	103.0036586	-1	[M-H]-	QWBAFPFNGRFSFB-UHFFFAOYSA-N	C3H4O4	C(=O)C(C(=O)O)O	Monosaccharides	119.6622628
2-Hydroxy-3-oxopropanoate|C01146	124.9856586	-1	[M+Na-2H]-	QWBAFPFNGRFSFB-UHFFFAOYSA-N	C3H4O4	C(=O)C(C(=O)O)O	Monosaccharides	123.4684784
2-Hydroxy-3-oxopropanoate|C01146	149.0091586	-1	[M+HCOO]-	QWBAFPFNGRFSFB-UHFFFAOYSA-N	C3H4O4	C(=O)C(C(=O)O)O	Monosaccharides	127.6625918
2-Hydroxycyclohexan-1-one|C01147	113.0607796	-1	[M-H]-	ODZTXUXIYGJLMC-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)C(C1)O	Cyclic alcohols and derivatives	121.170579
2-Hydroxycyclohexan-1-one|C01147	135.0427796	-1	[M+Na-2H]-	ODZTXUXIYGJLMC-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)C(C1)O	Cyclic alcohols and derivatives	123.7452058
2-Hydroxycyclohexan-1-one|C01147	159.0662796	-1	[M+HCOO]-	ODZTXUXIYGJLMC-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)C(C1)O	Cyclic alcohols and derivatives	126.6094689
4-Trimethylammoniobutanal|C01149	129.1158893	-1	[M-H]-	OITBLCDWXSXNCN-UHFFFAOYSA-N	C7H16NO	C[N+](C)(C)CCCC=O	Alpha-hydrogen aldehydes	141.9337094
4-Trimethylammoniobutanal|C01149	151.0978893	-1	[M+Na-2H]-	OITBLCDWXSXNCN-UHFFFAOYSA-N	C7H16NO	C[N+](C)(C)CCCC=O	Alpha-hydrogen aldehydes	144.2649679
4-Trimethylammoniobutanal|C01149	175.1213893	-1	[M+HCOO]-	OITBLCDWXSXNCN-UHFFFAOYSA-N	C7H16NO	C[N+](C)(C)CCCC=O	Alpha-hydrogen aldehydes	146.8618046
D-Ribose 1,5-bisphosphate|C01151	308.9781846	-1	[M-H]-	AAAFZMYJJHWUPN-TXICZTDVSA-N	C5H12O11P2	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	153.3874466
D-Ribose 1,5-bisphosphate|C01151	330.9601846	-1	[M+Na-2H]-	AAAFZMYJJHWUPN-TXICZTDVSA-N	C5H12O11P2	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	153.6018162
D-Ribose 1,5-bisphosphate|C01151	354.9836846	-1	[M+HCOO]-	AAAFZMYJJHWUPN-TXICZTDVSA-N	C5H12O11P2	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	153.9405884
N(pi)-Methyl-L-histidine|C01152	168.0778267	-1	[M-H]-	JDHILDINMRGULE-LURJTMIESA-N	C7H11N3O2	CN1C=NC=C1C[C@@H](C(=O)O)N	Histidine and derivatives	134.3706267
N(pi)-Methyl-L-histidine|C01152	190.0598267	-1	[M+Na-2H]-	JDHILDINMRGULE-LURJTMIESA-N	C7H11N3O2	CN1C=NC=C1C[C@@H](C(=O)O)N	Histidine and derivatives	135.5513435
N(pi)-Methyl-L-histidine|C01152	214.0833267	-1	[M+HCOO]-	JDHILDINMRGULE-LURJTMIESA-N	C7H11N3O2	CN1C=NC=C1C[C@@H](C(=O)O)N	Histidine and derivatives	136.9152306
Quercetin 3,3'-bissulfate|C01155	460.9489825	-1	[M-H]-	CVENNDDRCHLONB-UHFFFAOYSA-N	C15H10O13S2	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O	3-sulfated flavonoids	188.1568549
Quercetin 3,3'-bissulfate|C01155	482.9309825	-1	[M+Na-2H]-	CVENNDDRCHLONB-UHFFFAOYSA-N	C15H10O13S2	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O	3-sulfated flavonoids	188.0893328
Quercetin 3,3'-bissulfate|C01155	506.9544825	-1	[M+HCOO]-	CVENNDDRCHLONB-UHFFFAOYSA-N	C15H10O13S2	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O	3-sulfated flavonoids	188.165794
Quercetin 3,4'-bissulfate|C01156	460.9489825	-1	[M-H]-	MUUFJLJGMRBUTO-UHFFFAOYSA-N	C15H10O13S2	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O	3-sulfated flavonoids	188.2173902
Quercetin 3,4'-bissulfate|C01156	482.9309825	-1	[M+Na-2H]-	MUUFJLJGMRBUTO-UHFFFAOYSA-N	C15H10O13S2	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O	3-sulfated flavonoids	188.1860574
Quercetin 3,4'-bissulfate|C01156	506.9544825	-1	[M+HCOO]-	MUUFJLJGMRBUTO-UHFFFAOYSA-N	C15H10O13S2	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O	3-sulfated flavonoids	188.302809
1-O-Galloyl-beta-D-glucose|C01158	331.0670468	-1	[M-H]-	GDVRUDXLQBVIKP-HQHREHCSSA-N	C13H16O10	C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Tannins	170.4439316
1-O-Galloyl-beta-D-glucose|C01158	353.0490468	-1	[M+Na-2H]-	GDVRUDXLQBVIKP-HQHREHCSSA-N	C13H16O10	C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Tannins	170.2645285
1-O-Galloyl-beta-D-glucose|C01158	377.0725468	-1	[M+HCOO]-	GDVRUDXLQBVIKP-HQHREHCSSA-N	C13H16O10	C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Tannins	170.1935641
2,3-Bisphospho-D-glycerate|C01159	264.9519698	-1	[M-H]-	XOHUEYCVLUUEJJ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O	Sugar acids and derivatives	141.8238247
2,3-Bisphospho-D-glycerate|C01159	286.9339698	-1	[M+Na-2H]-	XOHUEYCVLUUEJJ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O	Sugar acids and derivatives	142.6887308
2,3-Bisphospho-D-glycerate|C01159	310.9574698	-1	[M+HCOO]-	XOHUEYCVLUUEJJ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O	Sugar acids and derivatives	143.7144443
3,4-Dihydroxyphenylacetate|C01161	167.0349588	-1	[M-H]-	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CC(=O)O)O)O	Catechols	132.4441112
3,4-Dihydroxyphenylacetate|C01161	189.0169588	-1	[M+Na-2H]-	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CC(=O)O)O)O	Catechols	133.4488943
3,4-Dihydroxyphenylacetate|C01161	213.0404588	-1	[M+HCOO]-	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CC(=O)O)O)O	Catechols	134.6214159
3-(Pyrazol-1-yl)-L-alanine|C01162	154.0621766	-1	[M-H]-	PIGOPELHGLPKLL-YFKPBYRVSA-N	C6H9N3O2	C1=CN(N=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	129.9710952
3-(Pyrazol-1-yl)-L-alanine|C01162	176.0441766	-1	[M+Na-2H]-	PIGOPELHGLPKLL-YFKPBYRVSA-N	C6H9N3O2	C1=CN(N=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	131.422758
3-(Pyrazol-1-yl)-L-alanine|C01162	200.0676766	-1	[M+HCOO]-	PIGOPELHGLPKLL-YFKPBYRVSA-N	C6H9N3O2	C1=CN(N=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	133.071742
3-Carboxy-cis,cis-muconate|C01163	185.009138	-1	[M-H]-	KJOVGYUGXHIVAY-BXTBVDPRSA-N	C7H6O6	C(=C\C(=O)O)\C(=C/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	132.7543885
3-Carboxy-cis,cis-muconate|C01163	206.991138	-1	[M+Na-2H]-	KJOVGYUGXHIVAY-BXTBVDPRSA-N	C7H6O6	C(=C\C(=O)O)\C(=C/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	133.8486986
3-Carboxy-cis,cis-muconate|C01163	231.014638	-1	[M+HCOO]-	KJOVGYUGXHIVAY-BXTBVDPRSA-N	C7H6O6	C(=C\C(=O)O)\C(=C/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	135.1196526
7-Dehydrocholesterol|C01164	383.3319164	-1	[M-H]-	UCTLRSWJYQTBFZ-DDPQNLDTSA-N	C27H44O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	203.0263943
7-Dehydrocholesterol|C01164	405.3139164	-1	[M+Na-2H]-	UCTLRSWJYQTBFZ-DDPQNLDTSA-N	C27H44O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	204.6910639
7-Dehydrocholesterol|C01164	429.3374164	-1	[M+HCOO]-	UCTLRSWJYQTBFZ-DDPQNLDTSA-N	C27H44O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	206.679798
L-Glutamate 5-semialdehyde|C01165	130.0509432	-1	[M-H]-	KABXUUFDPUOJMW-BYPYZUCNSA-N	C5H9NO3	C(C[C@@H](C(=O)O)N)C=O	L-alpha-amino acids	125.2706511
L-Glutamate 5-semialdehyde|C01165	152.0329432	-1	[M+Na-2H]-	KABXUUFDPUOJMW-BYPYZUCNSA-N	C5H9NO3	C(C[C@@H](C(=O)O)N)C=O	L-alpha-amino acids	127.8882464
L-Glutamate 5-semialdehyde|C01165	176.0564432	-1	[M+HCOO]-	KABXUUFDPUOJMW-BYPYZUCNSA-N	C5H9NO3	C(C[C@@H](C(=O)O)N)C=O	L-alpha-amino acids	130.8047322
Pseudouridine 5'-phosphate|C01168	323.0285667	-1	[M-H]-	MOBMOJGXNHLLIR-GBNDHIKLSA-N	C9H13N2O9P	C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pentose phosphates	164.1632719
Pseudouridine 5'-phosphate|C01168	345.0105667	-1	[M+Na-2H]-	MOBMOJGXNHLLIR-GBNDHIKLSA-N	C9H13N2O9P	C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pentose phosphates	163.9874249
Pseudouridine 5'-phosphate|C01168	369.0340667	-1	[M+HCOO]-	MOBMOJGXNHLLIR-GBNDHIKLSA-N	C9H13N2O9P	C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pentose phosphates	163.9170891
S-Succinyldihydrolipoamide|C01169	306.0839003	-1	[M-H]-	KWKBJWYJJBQOAE-UHFFFAOYSA-N	C12H21NO4S2	C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S	Thia fatty acids	171.0239202
S-Succinyldihydrolipoamide|C01169	328.0659003	-1	[M+Na-2H]-	KWKBJWYJJBQOAE-UHFFFAOYSA-N	C12H21NO4S2	C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S	Thia fatty acids	172.0587199
S-Succinyldihydrolipoamide|C01169	352.0894003	-1	[M+HCOO]-	KWKBJWYJJBQOAE-UHFFFAOYSA-N	C12H21NO4S2	C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S	Thia fatty acids	173.3155927
1,3,8-Naphthalenertriol|C01173	175.0400442	-1	[M-H]-	USWUTUCXLQBQCG-UHFFFAOYSA-N	C10H8O3	C1=CC2=CC(=CC(=C2C(=C1)O)O)O	Naphthols and derivatives	134.3471089
1,3,8-Naphthalenertriol|C01173	197.0220442	-1	[M+Na-2H]-	USWUTUCXLQBQCG-UHFFFAOYSA-N	C10H8O3	C1=CC2=CC(=CC(=C2C(=C1)O)O)O	Naphthols and derivatives	134.6545456
1,3,8-Naphthalenertriol|C01173	221.0455442	-1	[M+HCOO]-	USWUTUCXLQBQCG-UHFFFAOYSA-N	C10H8O3	C1=CC2=CC(=CC(=C2C(=C1)O)O)O	Naphthols and derivatives	135.0690582
1-O-Sinapoyl-beta-D-glucose|C01175	385.1139971	-1	[M-H]-	XRKBRPFTFKKHEF-DGDBGZAXSA-N	C17H22O10	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Hydroxycinnamic acid glycosides	186.3413523
1-O-Sinapoyl-beta-D-glucose|C01175	407.0959971	-1	[M+Na-2H]-	XRKBRPFTFKKHEF-DGDBGZAXSA-N	C17H22O10	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Hydroxycinnamic acid glycosides	186.7394186
1-O-Sinapoyl-beta-D-glucose|C01175	431.1194971	-1	[M+HCOO]-	XRKBRPFTFKKHEF-DGDBGZAXSA-N	C17H22O10	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Hydroxycinnamic acid glycosides	187.3153131
17alpha-Hydroxyprogesterone|C01176	329.2121951	-1	[M-H]-	DBPWSSGDRRHUNT-CEGNMAFCSA-N	C21H30O3	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	188.8351677
17alpha-Hydroxyprogesterone|C01176	351.1941951	-1	[M+Na-2H]-	DBPWSSGDRRHUNT-CEGNMAFCSA-N	C21H30O3	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	189.2163137
17alpha-Hydroxyprogesterone|C01176	375.2176951	-1	[M+HCOO]-	DBPWSSGDRRHUNT-CEGNMAFCSA-N	C21H30O3	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	189.781392
Inositol 1-phosphate|C01177	259.0224187	-1	[M-H]-	INAPMGSXUVUWAF-GCVPSNMTSA-N	C6H13O9P	[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O	Inositol phosphates	145.4138256
Inositol 1-phosphate|C01177	281.0044187	-1	[M+Na-2H]-	INAPMGSXUVUWAF-GCVPSNMTSA-N	C6H13O9P	[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O	Inositol phosphates	145.6452542
Inositol 1-phosphate|C01177	305.0279187	-1	[M+HCOO]-	INAPMGSXUVUWAF-GCVPSNMTSA-N	C6H13O9P	[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O	Inositol phosphates	145.9890756
3-(4-Hydroxyphenyl)pyruvate|C01179	179.0349588	-1	[M-H]-	KKADPXVIOXHVKN-UHFFFAOYSA-N	C9H8O4	C1=CC(=CC=C1CC(=O)C(=O)O)O	Phenylpyruvic acid derivatives	136.3121377
3-(4-Hydroxyphenyl)pyruvate|C01179	201.0169588	-1	[M+Na-2H]-	KKADPXVIOXHVKN-UHFFFAOYSA-N	C9H8O4	C1=CC(=CC=C1CC(=O)C(=O)O)O	Phenylpyruvic acid derivatives	137.0381405
3-(4-Hydroxyphenyl)pyruvate|C01179	225.0404588	-1	[M+HCOO]-	KKADPXVIOXHVKN-UHFFFAOYSA-N	C9H8O4	C1=CC(=CC=C1CC(=O)C(=O)O)O	Phenylpyruvic acid derivatives	137.9139679
4-Methylthio-2-oxobutanoic acid|C01180	147.0121152	-1	[M-H]-	SXFSQZDSUWACKX-UHFFFAOYSA-N	C5H8O3S	CSCCC(=O)C(=O)O	Thia fatty acids	133.5289394
4-Methylthio-2-oxobutanoic acid|C01180	168.9941152	-1	[M+Na-2H]-	SXFSQZDSUWACKX-UHFFFAOYSA-N	C5H8O3S	CSCCC(=O)C(=O)O	Thia fatty acids	136.2252867
4-Methylthio-2-oxobutanoic acid|C01180	193.0176152	-1	[M+HCOO]-	SXFSQZDSUWACKX-UHFFFAOYSA-N	C5H8O3S	CSCCC(=O)C(=O)O	Thia fatty acids	139.2277433
4-Trimethylammoniobutanoate|C01181	145.1108039	-1	[M-H]-	JHPNVNIEXXLNTR-UHFFFAOYSA-O	C7H16NO2	C[N+](C)(C)CCCC(=O)O	Straight chain fatty acids	143.485593
4-Trimethylammoniobutanoate|C01181	167.0928039	-1	[M+Na-2H]-	JHPNVNIEXXLNTR-UHFFFAOYSA-O	C7H16NO2	C[N+](C)(C)CCCC(=O)O	Straight chain fatty acids	145.5285489
4-Trimethylammoniobutanoate|C01181	191.1163039	-1	[M+HCOO]-	JHPNVNIEXXLNTR-UHFFFAOYSA-O	C7H16NO2	C[N+](C)(C)CCCC(=O)O	Straight chain fatty acids	147.8131149
D-Ribulose 1,5-bisphosphate|C01182	308.9781846	-1	[M-H]-	YAHZABJORDUQGO-NQXXGFSBSA-N	C5H12O11P2	C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	153.8248677
D-Ribulose 1,5-bisphosphate|C01182	330.9601846	-1	[M+Na-2H]-	YAHZABJORDUQGO-NQXXGFSBSA-N	C5H12O11P2	C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	154.2657623
D-Ribulose 1,5-bisphosphate|C01182	354.9836846	-1	[M+HCOO]-	YAHZABJORDUQGO-NQXXGFSBSA-N	C5H12O11P2	C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	154.8512981
N,N-Dimethylaniline N-oxide|C01183	136.0767641	-1	[M-H]-	LKQUDAOAMBKKQW-UHFFFAOYSA-N	C8H11NO	C[N+](C)(C1=CC=CC=C1)[O-]	Benzene and substituted derivatives	137.8096412
N,N-Dimethylaniline N-oxide|C01183	158.0587641	-1	[M+Na-2H]-	LKQUDAOAMBKKQW-UHFFFAOYSA-N	C8H11NO	C[N+](C)(C1=CC=CC=C1)[O-]	Benzene and substituted derivatives	139.3769889
N,N-Dimethylaniline N-oxide|C01183	182.0822641	-1	[M+HCOO]-	LKQUDAOAMBKKQW-UHFFFAOYSA-N	C8H11NO	C[N+](C)(C1=CC=CC=C1)[O-]	Benzene and substituted derivatives	141.1388361
Nicotinate D-ribonucleotide|C01185	335.0411428	-1	[M-H]-	JOUIQRNQJGXQDC-ZYUZMQFOSA-O	C11H15NO9P	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O	Nicotinic acid nucleotides	168.0037402
Nicotinate D-ribonucleotide|C01185	357.0231428	-1	[M+Na-2H]-	JOUIQRNQJGXQDC-ZYUZMQFOSA-O	C11H15NO9P	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O	Nicotinic acid nucleotides	167.6229926
Nicotinate D-ribonucleotide|C01185	381.0466428	-1	[M+HCOO]-	JOUIQRNQJGXQDC-ZYUZMQFOSA-O	C11H15NO9P	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O	Nicotinic acid nucleotides	167.3285083
(3S,5S)-3,5-Diaminohexanoate|C01186	145.0982278	-1	[M-H]-	NGDLSXMSQYUVSJ-WHFBIAKZSA-N	C6H14N2O2	C[C@@H](C[C@@H](CC(=O)O)N)N	Beta amino acids and derivatives	130.0062764
(3S,5S)-3,5-Diaminohexanoate|C01186	167.0802278	-1	[M+Na-2H]-	NGDLSXMSQYUVSJ-WHFBIAKZSA-N	C6H14N2O2	C[C@@H](C[C@@H](CC(=O)O)N)N	Beta amino acids and derivatives	132.2816761
(3S,5S)-3,5-Diaminohexanoate|C01186	191.1037278	-1	[M+HCOO]-	NGDLSXMSQYUVSJ-WHFBIAKZSA-N	C6H14N2O2	C[C@@H](C[C@@H](CC(=O)O)N)N	Beta amino acids and derivatives	134.83559
3-Deoxy-D-manno-octulosonate|C01187	237.0615675	-1	[M-H]-	KYQCXUMVJGMDNG-SHUUEZRQSA-N	C8H14O8	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=O)C(=O)O	Sugar acids and derivatives	145.8919081
3-Deoxy-D-manno-octulosonate|C01187	259.0435675	-1	[M+Na-2H]-	KYQCXUMVJGMDNG-SHUUEZRQSA-N	C8H14O8	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=O)C(=O)O	Sugar acids and derivatives	146.3979735
3-Deoxy-D-manno-octulosonate|C01187	283.0670675	-1	[M+HCOO]-	KYQCXUMVJGMDNG-SHUUEZRQSA-N	C8H14O8	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=O)C(=O)O	Sugar acids and derivatives	147.0518728
3-Hydroxy-2-methylpropanoate|C01188	103.0400442	-1	[M-H]-	DBXBTMSZEOQQDU-UHFFFAOYSA-N	C4H8O3	CC(CO)C(=O)O	Beta hydroxy acids and derivatives	124.4941836
3-Hydroxy-2-methylpropanoate|C01188	125.0220442	-1	[M+Na-2H]-	DBXBTMSZEOQQDU-UHFFFAOYSA-N	C4H8O3	CC(CO)C(=O)O	Beta hydroxy acids and derivatives	128.4297461
3-Hydroxy-2-methylpropanoate|C01188	149.0455442	-1	[M+HCOO]-	DBXBTMSZEOQQDU-UHFFFAOYSA-N	C4H8O3	CC(CO)C(=O)O	Beta hydroxy acids and derivatives	132.7690673
Lathosterol|C01189	385.3475665	-1	[M-H]-	IZVFFXVYBHFIHY-SKCNUYALSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	202.1910313
Lathosterol|C01189	407.3295665	-1	[M+Na-2H]-	IZVFFXVYBHFIHY-SKCNUYALSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	203.9913523
Lathosterol|C01189	431.3530665	-1	[M+HCOO]-	IZVFFXVYBHFIHY-SKCNUYALSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	206.128855
Palmitoylglycerone phosphate|C01192	407.2203905	-1	[M-H]-	MLWXSIMRTQAWHY-UHFFFAOYSA-N	C19H37O7P	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	199.3440452
Palmitoylglycerone phosphate|C01192	429.2023905	-1	[M+Na-2H]-	MLWXSIMRTQAWHY-UHFFFAOYSA-N	C19H37O7P	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	200.9948985
Palmitoylglycerone phosphate|C01192	453.2258905	-1	[M+HCOO]-	MLWXSIMRTQAWHY-UHFFFAOYSA-N	C19H37O7P	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	202.9689765
Caffeate|C01197	179.0349588	-1	[M-H]-	QAIPRVGONGVQAS-DUXPYHPUSA-N	C9H8O4	C1=CC(=C(C=C1/C=C/C(=O)O)O)O	Hydroxycinnamic acids	135.5545604
Caffeate|C01197	201.0169588	-1	[M+Na-2H]-	QAIPRVGONGVQAS-DUXPYHPUSA-N	C9H8O4	C1=CC(=C(C=C1/C=C/C(=O)O)O)O	Hydroxycinnamic acids	136.2623271
Caffeate|C01197	225.0404588	-1	[M+HCOO]-	QAIPRVGONGVQAS-DUXPYHPUSA-N	C9H8O4	C1=CC(=C(C=C1/C=C/C(=O)O)O)O	Hydroxycinnamic acids	137.1179859
3-(2-Hydroxyphenyl)propanoate|C01198	165.0556943	-1	[M-H]-	CJBDUOMQLFKVQC-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C(=C1)CCC(=O)O)O	Phenylpropanoic acids	134.1489848
3-(2-Hydroxyphenyl)propanoate|C01198	187.0376943	-1	[M+Na-2H]-	CJBDUOMQLFKVQC-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C(=C1)CCC(=O)O)O	Phenylpropanoic acids	135.1666028
3-(2-Hydroxyphenyl)propanoate|C01198	211.0611943	-1	[M+HCOO]-	CJBDUOMQLFKVQC-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C(=C1)CCC(=O)O)O	Phenylpropanoic acids	136.3573037
N(omega)-(ADP-D-ribosyl)-L-arginine|C01201	714.165485	-1	[M-H]-	IWVSYNGKNZFSSA-PTDVUUCPSA-N	C21H35N9O15P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=NCCC[C@@H](C(=O)O)N)N)O)O)O)O	Purine nucleotide sugars	234.7212899
N(omega)-(ADP-D-ribosyl)-L-arginine|C01201	736.147485	-1	[M+Na-2H]-	IWVSYNGKNZFSSA-PTDVUUCPSA-N	C21H35N9O15P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=NCCC[C@@H](C(=O)O)N)N)O)O)O)O	Purine nucleotide sugars	237.000138
N(omega)-(ADP-D-ribosyl)-L-arginine|C01201	760.170985	-1	[M+HCOO]-	IWVSYNGKNZFSSA-PTDVUUCPSA-N	C21H35N9O15P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=NCCC[C@@H](C(=O)O)N)N)O)O)O)O	Purine nucleotide sugars	239.6234819
Phytic acid|C01204	658.8540714	-1	[M-H]-	IMQLKJBTEOYOSI-UHFFFAOYSA-N	C6H18O24P6	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	201.1205013
Phytic acid|C01204	680.8360714	-1	[M+Na-2H]-	IMQLKJBTEOYOSI-UHFFFAOYSA-N	C6H18O24P6	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	202.1016741
Phytic acid|C01204	704.8595714	-1	[M+HCOO]-	IMQLKJBTEOYOSI-UHFFFAOYSA-N	C6H18O24P6	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	203.310354
(R)-3-Amino-2-methylpropanoate|C01205	102.0560286	-1	[M-H]-	QCHPKSFMDHPSNR-GSVOUGTGSA-N	C4H9NO2	C[C@H](CN)C(=O)O	Beta amino acids and derivatives	124.7120496
(R)-3-Amino-2-methylpropanoate|C01205	124.0380286	-1	[M+Na-2H]-	QCHPKSFMDHPSNR-GSVOUGTGSA-N	C4H9NO2	C[C@H](CN)C(=O)O	Beta amino acids and derivatives	128.6674552
(R)-3-Amino-2-methylpropanoate|C01205	148.0615286	-1	[M+HCOO]-	QCHPKSFMDHPSNR-GSVOUGTGSA-N	C4H9NO2	C[C@H](CN)C(=O)O	Beta amino acids and derivatives	133.0293527
3-(3,4-Dihydroxyphenyl)lactate|C01207	197.0455235	-1	[M-H]-	PAFLSMZLRSPALU-UHFFFAOYSA-N	C9H10O5	C1=CC(=C(C=C1CC(C(=O)O)O)O)O	Phenylpropanoic acids	140.3901747
3-(3,4-Dihydroxyphenyl)lactate|C01207	219.0275235	-1	[M+Na-2H]-	PAFLSMZLRSPALU-UHFFFAOYSA-N	C9H10O5	C1=CC(=C(C=C1CC(C(=O)O)O)O)O	Phenylpropanoic acids	140.9976377
3-(3,4-Dihydroxyphenyl)lactate|C01207	243.0510235	-1	[M+HCOO]-	PAFLSMZLRSPALU-UHFFFAOYSA-N	C9H10O5	C1=CC(=C(C=C1CC(C(=O)O)O)O)O	Phenylpropanoic acids	141.7495535
N-Methylethanolamine phosphate|C01210	154.0274445	-1	[M-H]-	HZDCAHRLLXEQFY-UHFFFAOYSA-N	C3H10NO4P	CNCCOP(=O)(O)O	Phosphoethanolamines	131.2777301
N-Methylethanolamine phosphate|C01210	176.0094445	-1	[M+Na-2H]-	HZDCAHRLLXEQFY-UHFFFAOYSA-N	C3H10NO4P	CNCCOP(=O)(O)O	Phosphoethanolamines	134.1735476
N-Methylethanolamine phosphate|C01210	200.0329445	-1	[M+HCOO]-	HZDCAHRLLXEQFY-UHFFFAOYSA-N	C3H10NO4P	CNCCOP(=O)(O)O	Phosphoethanolamines	137.389004
UDP-N-acetylmuramoyl-L-alanine|C01212	749.1325131	-1	[M-H]-	NTMMCWJNQNKACG-KBKUWGQMSA-N	C23H36N4O20P2	C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	248.8859464
UDP-N-acetylmuramoyl-L-alanine|C01212	771.1145131	-1	[M+Na-2H]-	NTMMCWJNQNKACG-KBKUWGQMSA-N	C23H36N4O20P2	C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	251.9355062
UDP-N-acetylmuramoyl-L-alanine|C01212	795.1380131	-1	[M+HCOO]-	NTMMCWJNQNKACG-KBKUWGQMSA-N	C23H36N4O20P2	C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	255.3867288
1-Amino-1-deoxy-scyllo-inositol|C01214	178.0720726	-1	[M-H]-	JXAOTICXQLILTC-UYSNGIAKSA-N	C6H13NO5	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)O)O)O	Aminocyclitols	129.6564268
1-Amino-1-deoxy-scyllo-inositol|C01214	200.0540726	-1	[M+Na-2H]-	JXAOTICXQLILTC-UYSNGIAKSA-N	C6H13NO5	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)O)O)O	Aminocyclitols	130.6116391
1-Amino-1-deoxy-scyllo-inositol|C01214	224.0775726	-1	[M+HCOO]-	JXAOTICXQLILTC-UYSNGIAKSA-N	C6H13NO5	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)O)O)O	Aminocyclitols	131.7255995
2-(Acetamidomethylene)succinate|C01215	186.0407725	-1	[M-H]-	CPBSBMPDIRRVGP-HYXAFXHYSA-N	C7H9NO5	CC(=O)N/C=C(/CC(=O)O)\C(=O)O	Branched fatty acids	135.9086286
2-(Acetamidomethylene)succinate|C01215	208.0227725	-1	[M+Na-2H]-	CPBSBMPDIRRVGP-HYXAFXHYSA-N	C7H9NO5	CC(=O)N/C=C(/CC(=O)O)\C(=O)O	Branched fatty acids	137.1554048
2-(Acetamidomethylene)succinate|C01215	232.0462725	-1	[M+HCOO]-	CPBSBMPDIRRVGP-HYXAFXHYSA-N	C7H9NO5	CC(=O)N/C=C(/CC(=O)O)\C(=O)O	Branched fatty acids	138.5906943
5,6,7,8-Tetrahydromethanopterin|C01217	775.2556664	-1	[M-H]-	SCBIBGUJSMHIAI-LHIIQLEZSA-N	C30H45N6O16P	C[C@H]1[C@@H](NC2=C(N1)NC(=NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	257.0987328
5,6,7,8-Tetrahydromethanopterin|C01217	797.2376664	-1	[M+Na-2H]-	SCBIBGUJSMHIAI-LHIIQLEZSA-N	C30H45N6O16P	C[C@H]1[C@@H](NC2=C(N1)NC(=NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	261.4460463
5,6,7,8-Tetrahydromethanopterin|C01217	821.2611664	-1	[M+HCOO]-	SCBIBGUJSMHIAI-LHIIQLEZSA-N	C30H45N6O16P	C[C@H]1[C@@H](NC2=C(N1)NC(=NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	266.291727
6-Phospho-2-dehydro-D-gluconate|C01218	273.0016833	-1	[M-H]-	ZKUSPPOKDDRMIU-JJYYJPOSSA-N	C6H11O10P	C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)OP(=O)(O)O	Hexose phosphates	148.1998468
6-Phospho-2-dehydro-D-gluconate|C01218	294.9836833	-1	[M+Na-2H]-	ZKUSPPOKDDRMIU-JJYYJPOSSA-N	C6H11O10P	C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)OP(=O)(O)O	Hexose phosphates	148.5978122
6-Phospho-2-dehydro-D-gluconate|C01218	319.0071833	-1	[M+HCOO]-	ZKUSPPOKDDRMIU-JJYYJPOSSA-N	C6H11O10P	C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)OP(=O)(O)O	Hexose phosphates	149.1318795
CDP-4-dehydro-6-deoxy-D-glucose|C01219	546.0531405	-1	[M-H]-	PUBYMNIINUUJLL-JPHISPRKSA-N	C15H23N3O15P2	C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O	Pyrimidine nucleotide sugars	205.8179118
CDP-4-dehydro-6-deoxy-D-glucose|C01219	568.0351405	-1	[M+Na-2H]-	PUBYMNIINUUJLL-JPHISPRKSA-N	C15H23N3O15P2	C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O	Pyrimidine nucleotide sugars	206.7101899
CDP-4-dehydro-6-deoxy-D-glucose|C01219	592.0586405	-1	[M+HCOO]-	PUBYMNIINUUJLL-JPHISPRKSA-N	C15H23N3O15P2	C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O	Pyrimidine nucleotide sugars	207.8346712
1D-myo-Inositol 1,4-bisphosphate|C01220	338.9887493	-1	[M-H]-	PELZSPZCXGTUMR-MBEOBJKWSA-N	C6H14O12P2	[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O	Inositol phosphates	158.5495274
1D-myo-Inositol 1,4-bisphosphate|C01220	360.9707493	-1	[M+Na-2H]-	PELZSPZCXGTUMR-MBEOBJKWSA-N	C6H14O12P2	[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O	Inositol phosphates	158.5114685
1D-myo-Inositol 1,4-bisphosphate|C01220	384.9942493	-1	[M+HCOO]-	PELZSPZCXGTUMR-MBEOBJKWSA-N	C6H14O12P2	[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O	Inositol phosphates	158.5799941
Dihydrostreptomycin 6-phosphate|C01221	662.2403506	-1	[M-H]-	DCRWHJGCOKPJBN-TWBNDLJKSA-N	C21H42N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O	Aminocyclitol glycosides	242.7707438
Dihydrostreptomycin 6-phosphate|C01221	684.2223506	-1	[M+Na-2H]-	DCRWHJGCOKPJBN-TWBNDLJKSA-N	C21H42N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O	Aminocyclitol glycosides	244.6414327
Dihydrostreptomycin 6-phosphate|C01221	708.2458506	-1	[M+HCOO]-	DCRWHJGCOKPJBN-TWBNDLJKSA-N	C21H42N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O	Aminocyclitol glycosides	246.8364279
GDP-4-dehydro-6-deoxy-D-mannose|C01222	586.0592885	-1	[M-H]-	PNHLMHWWFOPQLK-BKUUWRAGSA-N	C16H23N5O15P2	C[C@@H]1C(=O)[C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O	Purine nucleotide sugars	211.5226647
GDP-4-dehydro-6-deoxy-D-mannose|C01222	608.0412885	-1	[M+Na-2H]-	PNHLMHWWFOPQLK-BKUUWRAGSA-N	C16H23N5O15P2	C[C@@H]1C(=O)[C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O	Purine nucleotide sugars	212.4181015
GDP-4-dehydro-6-deoxy-D-mannose|C01222	632.0647885	-1	[M+HCOO]-	PNHLMHWWFOPQLK-BKUUWRAGSA-N	C16H23N5O15P2	C[C@@H]1C(=O)[C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O	Purine nucleotide sugars	213.5473267
Methyl 2-diazoacetamidohexonate|C01223	213.1118665	-1	[M-H]-	OZHCMJTXDLRZPF-ZETCQYMHSA-O	C9H16N3O3	CCCC[C@@H](C(=O)OC)NC(=O)C[N+]#N	N-acyl-alpha amino acids and derivatives	148.3864321
Methyl 2-diazoacetamidohexonate|C01223	235.0938665	-1	[M+Na-2H]-	OZHCMJTXDLRZPF-ZETCQYMHSA-O	C9H16N3O3	CCCC[C@@H](C(=O)OC)NC(=O)C[N+]#N	N-acyl-alpha amino acids and derivatives	149.1766796
Methyl 2-diazoacetamidohexonate|C01223	259.1173665	-1	[M+HCOO]-	OZHCMJTXDLRZPF-ZETCQYMHSA-O	C9H16N3O3	CCCC[C@@H](C(=O)OC)NC(=O)C[N+]#N	N-acyl-alpha amino acids and derivatives	150.1350996
sn-Glycero-3-phospho-1-inositol|C01225	333.0591982	-1	[M-H]-	BMVUIWJCUQSHLZ-YFZGBAIXSA-N	C9H19O11P	C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O)O	Glycerophosphoinositols	166.6093058
sn-Glycero-3-phospho-1-inositol|C01225	355.0411982	-1	[M+Na-2H]-	BMVUIWJCUQSHLZ-YFZGBAIXSA-N	C9H19O11P	C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O)O	Glycerophosphoinositols	166.5028752
sn-Glycero-3-phospho-1-inositol|C01225	379.0646982	-1	[M+HCOO]-	BMVUIWJCUQSHLZ-YFZGBAIXSA-N	C9H19O11P	C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O)O	Glycerophosphoinositols	166.5036077
12-OPDA|C01226	291.196545	-1	[M-H]-	PMTMAFAPLCGXGK-JMTMCXQRSA-N	C18H28O3	CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	179.0498613
12-OPDA|C01226	313.178545	-1	[M+Na-2H]-	PMTMAFAPLCGXGK-JMTMCXQRSA-N	C18H28O3	CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	179.9720233
12-OPDA|C01226	337.202045	-1	[M+HCOO]-	PMTMAFAPLCGXGK-JMTMCXQRSA-N	C18H28O3	CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	181.1300988
Dehydroepiandrosterone|C01227	287.2016304	-1	[M-H]-	FMGSKLZLMKYGDP-USOAJAOKSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	178.4990653
Dehydroepiandrosterone|C01227	309.1836304	-1	[M+Na-2H]-	FMGSKLZLMKYGDP-USOAJAOKSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	178.5958906
Dehydroepiandrosterone|C01227	333.2071304	-1	[M+HCOO]-	FMGSKLZLMKYGDP-USOAJAOKSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	178.8374189
Guanosine 3',5'-bis(diphosphate)|C01228	601.9496907	-1	[M-H]-	BUFLLCUFNHESEH-UUOKFMHZSA-N	C10H17N5O17P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N	Purine ribonucleoside diphosphates	201.7044463
Guanosine 3',5'-bis(diphosphate)|C01228	623.9316907	-1	[M+Na-2H]-	BUFLLCUFNHESEH-UUOKFMHZSA-N	C10H17N5O17P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N	Purine ribonucleoside diphosphates	202.3819454
Guanosine 3',5'-bis(diphosphate)|C01228	647.9551907	-1	[M+HCOO]-	BUFLLCUFNHESEH-UUOKFMHZSA-N	C10H17N5O17P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N	Purine ribonucleoside diphosphates	203.2661334
all-trans-Hexaprenyl diphosphate|C01230	585.3115277	-1	[M-H]-	NGFSMHKFTZROKJ-MMSZMYIBSA-N	C30H52O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	236.8292988
all-trans-Hexaprenyl diphosphate|C01230	607.2935277	-1	[M+Na-2H]-	NGFSMHKFTZROKJ-MMSZMYIBSA-N	C30H52O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	240.8984615
all-trans-Hexaprenyl diphosphate|C01230	631.3170277	-1	[M+HCOO]-	NGFSMHKFTZROKJ-MMSZMYIBSA-N	C30H52O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	245.5066932
alpha-D-Glucose 1,6-bisphosphate|C01231	338.9887493	-1	[M-H]-	RWHOZGRAXYWRNX-VFUOTHLCSA-N	C6H14O12P2	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O	Hexose phosphates	159.4983166
alpha-D-Glucose 1,6-bisphosphate|C01231	360.9707493	-1	[M+Na-2H]-	RWHOZGRAXYWRNX-VFUOTHLCSA-N	C6H14O12P2	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O	Hexose phosphates	159.5772786
alpha-D-Glucose 1,6-bisphosphate|C01231	384.9942493	-1	[M+HCOO]-	RWHOZGRAXYWRNX-VFUOTHLCSA-N	C6H14O12P2	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O	Hexose phosphates	159.7787251
sn-Glycero-3-phosphoethanolamine|C01233	214.0485739	-1	[M-H]-	JZNWSCPGTDBMEW-RXMQYKEDSA-N	C5H14NO6P	C(COP(=O)(O)OC[C@@H](CO)O)N	Glycerophosphoethanolamines	142.3607043
sn-Glycero-3-phosphoethanolamine|C01233	236.0305739	-1	[M+Na-2H]-	JZNWSCPGTDBMEW-RXMQYKEDSA-N	C5H14NO6P	C(COP(=O)(O)OC[C@@H](CO)O)N	Glycerophosphoethanolamines	143.8028249
sn-Glycero-3-phosphoethanolamine|C01233	260.0540739	-1	[M+HCOO]-	JZNWSCPGTDBMEW-RXMQYKEDSA-N	C5H14NO6P	C(COP(=O)(O)OC[C@@H](CO)O)N	Glycerophosphoethanolamines	145.4566443
1-Aminocyclopropane-1-carboxylate|C01234	100.0403785	-1	[M-H]-	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	C4H7NO2	C1CC1(C(=O)O)N	Alpha amino acids	117.4746919
1-Aminocyclopropane-1-carboxylate|C01234	122.0223785	-1	[M+Na-2H]-	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	C4H7NO2	C1CC1(C(=O)O)N	Alpha amino acids	120.6456855
1-Aminocyclopropane-1-carboxylate|C01234	146.0458785	-1	[M+HCOO]-	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	C4H7NO2	C1CC1(C(=O)O)N	Alpha amino acids	124.1508304
alpha-D-Galactosyl-(1->3)-1D-myo-inositol|C01235	341.1089117	-1	[M-H]-	VCWMRQDBPZKXKG-ZNVDUFQESA-N	C12H22O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O	O-glycosyl compounds	173.6643073
alpha-D-Galactosyl-(1->3)-1D-myo-inositol|C01235	363.0909117	-1	[M+Na-2H]-	VCWMRQDBPZKXKG-ZNVDUFQESA-N	C12H22O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O	O-glycosyl compounds	173.0296356
alpha-D-Galactosyl-(1->3)-1D-myo-inositol|C01235	387.1144117	-1	[M+HCOO]-	VCWMRQDBPZKXKG-ZNVDUFQESA-N	C12H22O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O	O-glycosyl compounds	172.4653739
D-Glucono-1,5-lactone 6-phosphate|C01236	257.0067687	-1	[M-H]-	IJOJIVNDFQSGAB-SQOUGZDYSA-N	C6H11O9P	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)OP(=O)(O)O	Hexose phosphates	145.9872452
D-Glucono-1,5-lactone 6-phosphate|C01236	278.9887687	-1	[M+Na-2H]-	IJOJIVNDFQSGAB-SQOUGZDYSA-N	C6H11O9P	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)OP(=O)(O)O	Hexose phosphates	146.2655042
D-Glucono-1,5-lactone 6-phosphate|C01236	303.0122687	-1	[M+HCOO]-	IJOJIVNDFQSGAB-SQOUGZDYSA-N	C6H11O9P	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)OP(=O)(O)O	Hexose phosphates	146.6656689
N-Acetyl-beta-D-glucosaminylamine|C01239	219.0986217	-1	[M-H]-	MCGXOCXFFNKASF-FMDGEEDCSA-N	C8H16N2O5	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O	Hexoses	146.4582858
N-Acetyl-beta-D-glucosaminylamine|C01239	241.0806217	-1	[M+Na-2H]-	MCGXOCXFFNKASF-FMDGEEDCSA-N	C8H16N2O5	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O	Hexoses	146.9283205
N-Acetyl-beta-D-glucosaminylamine|C01239	265.1041217	-1	[M+HCOO]-	MCGXOCXFFNKASF-FMDGEEDCSA-N	C8H16N2O5	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O	Hexoses	147.5360206
1D-myo-Inositol 1,3,4-trisphosphate|C01243	418.9550798	-1	[M-H]-	MMWCIQZXVOZEGG-MLQGYMEPSA-N	C6H15O15P3	[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	Inositol phosphates	168.5640667
1D-myo-Inositol 1,3,4-trisphosphate|C01243	440.9370798	-1	[M+Na-2H]-	MMWCIQZXVOZEGG-MLQGYMEPSA-N	C6H15O15P3	[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	Inositol phosphates	168.5347565
1D-myo-Inositol 1,3,4-trisphosphate|C01243	464.9605798	-1	[M+HCOO]-	MMWCIQZXVOZEGG-MLQGYMEPSA-N	C6H15O15P3	[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	Inositol phosphates	168.6263998
3,5-Diiodo-4-hydroxyphenylpyruvate|C01244	430.8282547	-1	[M-H]-	TZPLBTUUWSVGCY-UHFFFAOYSA-N	C9H6I2O4	C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	163.0931942
3,5-Diiodo-4-hydroxyphenylpyruvate|C01244	452.8102547	-1	[M+Na-2H]-	TZPLBTUUWSVGCY-UHFFFAOYSA-N	C9H6I2O4	C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	164.495586
3,5-Diiodo-4-hydroxyphenylpyruvate|C01244	476.8337547	-1	[M+HCOO]-	TZPLBTUUWSVGCY-UHFFFAOYSA-N	C9H6I2O4	C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	166.1319337
7,8-Dihydro-7,8-dihydroxykynurenate|C01249	222.0407725	-1	[M-H]-	LLAWHKBFIBTIBH-UHFFFAOYSA-N	C10H9NO5	C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	145.6219375
7,8-Dihydro-7,8-dihydroxykynurenate|C01249	244.0227725	-1	[M+Na-2H]-	LLAWHKBFIBTIBH-UHFFFAOYSA-N	C10H9NO5	C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	145.54227
7,8-Dihydro-7,8-dihydroxykynurenate|C01249	268.0462725	-1	[M+HCOO]-	LLAWHKBFIBTIBH-UHFFFAOYSA-N	C10H9NO5	C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	145.552886
N-Acetyl-L-glutamate 5-semialdehyde|C01250	172.0615079	-1	[M-H]-	BCPSFKBPHHBDAI-LURJTMIESA-N	C7H11NO4	CC(=O)N[C@@H](CCC=O)C(=O)O	N-acyl-L-alpha-amino acids	134.9261238
N-Acetyl-L-glutamate 5-semialdehyde|C01250	194.0435079	-1	[M+Na-2H]-	BCPSFKBPHHBDAI-LURJTMIESA-N	C7H11NO4	CC(=O)N[C@@H](CCC=O)C(=O)O	N-acyl-L-alpha-amino acids	136.474327
N-Acetyl-L-glutamate 5-semialdehyde|C01250	218.0670079	-1	[M+HCOO]-	BCPSFKBPHHBDAI-LURJTMIESA-N	C7H11NO4	CC(=O)N[C@@H](CCC=O)C(=O)O	N-acyl-L-alpha-amino acids	138.2391342
(R)-2-Hydroxybutane-1,2,4-tricarboxylate|C01251	205.0353527	-1	[M-H]-	XKJVEVRQMLKSMO-SSDOTTSWSA-N	C7H10O7	C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	138.4401764
(R)-2-Hydroxybutane-1,2,4-tricarboxylate|C01251	227.0173527	-1	[M+Na-2H]-	XKJVEVRQMLKSMO-SSDOTTSWSA-N	C7H10O7	C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	139.4027905
(R)-2-Hydroxybutane-1,2,4-tricarboxylate|C01251	251.0408527	-1	[M+HCOO]-	XKJVEVRQMLKSMO-SSDOTTSWSA-N	C7H10O7	C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	140.5373957
4-(2-Aminophenyl)-2,4-dioxobutanoate|C01252	206.0458578	-1	[M-H]-	CAOVWYZQMPNAFJ-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	142.7623566
4-(2-Aminophenyl)-2,4-dioxobutanoate|C01252	228.0278578	-1	[M+Na-2H]-	CAOVWYZQMPNAFJ-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	143.1374026
4-(2-Aminophenyl)-2,4-dioxobutanoate|C01252	252.0513578	-1	[M+HCOO]-	CAOVWYZQMPNAFJ-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	143.6409605
N-(6-Aminohexanoyl)-6-aminohexanoate|C01255	243.1713928	-1	[M-H]-	IWENLYKHSZCPRD-UHFFFAOYSA-N	C12H24N2O3	C(CCC(=O)NCCCCCC(=O)O)CCN	Medium-chain fatty acids	161.8821679
N-(6-Aminohexanoyl)-6-aminohexanoate|C01255	265.1533928	-1	[M+Na-2H]-	IWENLYKHSZCPRD-UHFFFAOYSA-N	C12H24N2O3	C(CCC(=O)NCCCCCC(=O)O)CCN	Medium-chain fatty acids	162.6707338
N-(6-Aminohexanoyl)-6-aminohexanoate|C01255	289.1768928	-1	[M+HCOO]-	IWENLYKHSZCPRD-UHFFFAOYSA-N	C12H24N2O3	C(CCC(=O)NCCCCCC(=O)O)CCN	Medium-chain fatty acids	163.6457949
(3S)-3-Hydroxy-N6,N6,N6-trimethyl-L-lysine|C01259	204.1479177	-1	[M-H]-	ZRJHLGYVUCPZNH-MQWKRIRWSA-O	C9H21N2O3	C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O	L-alpha-amino acids	155.4935015
(3S)-3-Hydroxy-N6,N6,N6-trimethyl-L-lysine|C01259	226.1299177	-1	[M+Na-2H]-	ZRJHLGYVUCPZNH-MQWKRIRWSA-O	C9H21N2O3	C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O	L-alpha-amino acids	156.692905
(3S)-3-Hydroxy-N6,N6,N6-trimethyl-L-lysine|C01259	250.1534177	-1	[M+HCOO]-	ZRJHLGYVUCPZNH-MQWKRIRWSA-O	C9H21N2O3	C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O	L-alpha-amino acids	158.0734687
P1,P4-Bis(5'-adenosyl)tetraphosphate|C01260	835.0409654	-1	[M-H]-	YOAHKNVSNCMZGQ-XPWFQUROSA-N	C20H28N10O19P4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	(5'->5')-dinucleotides	242.5732055
P1,P4-Bis(5'-adenosyl)tetraphosphate|C01260	857.0229654	-1	[M+Na-2H]-	YOAHKNVSNCMZGQ-XPWFQUROSA-N	C20H28N10O19P4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	(5'->5')-dinucleotides	245.4068399
P1,P4-Bis(5'-adenosyl)tetraphosphate|C01260	881.0464654	-1	[M+HCOO]-	YOAHKNVSNCMZGQ-XPWFQUROSA-N	C20H28N10O19P4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	(5'->5')-dinucleotides	248.6056608
P1,P4-Bis(5'-guanosyl) tetraphosphate|C01261	867.0307947	-1	[M-H]-	OLGWXCQXRSSQPO-MHARETSRSA-N	C20H28N10O21P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O)NC(=NC2=O)N	(5'->5')-dinucleotides	246.4099723
P1,P4-Bis(5'-guanosyl) tetraphosphate|C01261	889.0127947	-1	[M+Na-2H]-	OLGWXCQXRSSQPO-MHARETSRSA-N	C20H28N10O21P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O)NC(=NC2=O)N	(5'->5')-dinucleotides	249.3157211
P1,P4-Bis(5'-guanosyl) tetraphosphate|C01261	913.0362947	-1	[M+HCOO]-	OLGWXCQXRSSQPO-MHARETSRSA-N	C20H28N10O21P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O)NC(=NC2=O)N	(5'->5')-dinucleotides	252.5882315
beta-Alanyl-N(pi)-methyl-L-histidine|C01262	239.1149405	-1	[M-H]-	MYYIAHXIVFADCU-QMMMGPOBSA-N	C10H16N4O3	CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	154.6201649
beta-Alanyl-N(pi)-methyl-L-histidine|C01262	261.0969405	-1	[M+Na-2H]-	MYYIAHXIVFADCU-QMMMGPOBSA-N	C10H16N4O3	CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	155.0254141
beta-Alanyl-N(pi)-methyl-L-histidine|C01262	285.1204405	-1	[M+HCOO]-	MYYIAHXIVFADCU-QMMMGPOBSA-N	C10H16N4O3	CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	155.5687481
3,6,9-Trihydroxypterocarpan|C01263	271.0611736	-1	[M-H]-	QMXOFBXZEKTJIK-LSDHHAIUSA-N	C15H12O5	C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O	Pterocarpans	165.0561777
3,6,9-Trihydroxypterocarpan|C01263	293.0431736	-1	[M+Na-2H]-	QMXOFBXZEKTJIK-LSDHHAIUSA-N	C15H12O5	C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O	Pterocarpans	164.2822095
3,6,9-Trihydroxypterocarpan|C01263	317.0666736	-1	[M+HCOO]-	QMXOFBXZEKTJIK-LSDHHAIUSA-N	C15H12O5	C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O	Pterocarpans	163.5603405
3,7-Di-O-methylquercetin|C01265	329.0666529	-1	[M-H]-	LUJAXSNNYBCFEE-UHFFFAOYSA-N	C17H14O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O	7-O-methylated flavonoids	176.4638133
3,7-Di-O-methylquercetin|C01265	351.0486529	-1	[M+Na-2H]-	LUJAXSNNYBCFEE-UHFFFAOYSA-N	C17H14O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O	7-O-methylated flavonoids	175.953556
3,7-Di-O-methylquercetin|C01265	375.0721529	-1	[M+HCOO]-	LUJAXSNNYBCFEE-UHFFFAOYSA-N	C17H14O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O	7-O-methylated flavonoids	175.5354746
3'-Deoxydihydrostreptomycin 6-phosphate|C01266	646.245436	-1	[M-H]-	LJIOWVLIRDRGSB-MLIDHZNVSA-N	C21H42N7O14P	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)CO	Aminocyclitol glycosides	239.9388285
3'-Deoxydihydrostreptomycin 6-phosphate|C01266	668.227436	-1	[M+Na-2H]-	LJIOWVLIRDRGSB-MLIDHZNVSA-N	C21H42N7O14P	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)CO	Aminocyclitol glycosides	241.824035
3'-Deoxydihydrostreptomycin 6-phosphate|C01266	692.250936	-1	[M+HCOO]-	LJIOWVLIRDRGSB-MLIDHZNVSA-N	C21H42N7O14P	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)CO	Aminocyclitol glycosides	244.0341934
3-(Imidazol-4-yl)-2-oxopropyl phosphate|C01267	219.0176081	-1	[M-H]-	YCFFMSOLUMRAMD-UHFFFAOYSA-N	C6H9N2O5P	C1=C(NC=N1)CC(=O)COP(=O)(O)O	Monoalkyl phosphates	141.1729102
3-(Imidazol-4-yl)-2-oxopropyl phosphate|C01267	240.9996081	-1	[M+Na-2H]-	YCFFMSOLUMRAMD-UHFFFAOYSA-N	C6H9N2O5P	C1=C(NC=N1)CC(=O)COP(=O)(O)O	Monoalkyl phosphates	141.8387919
3-(Imidazol-4-yl)-2-oxopropyl phosphate|C01267	265.0231081	-1	[M+HCOO]-	YCFFMSOLUMRAMD-UHFFFAOYSA-N	C6H9N2O5P	C1=C(NC=N1)CC(=O)COP(=O)(O)O	Monoalkyl phosphates	142.6505892
5-Amino-6-(5'-phosphoribosylamino)uracil|C01268	353.0503648	-1	[M-H]-	LZEXYCAGPMYXLX-UMMCILCDSA-N	C9H15N4O9P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O	Pentose phosphates	169.703345
5-Amino-6-(5'-phosphoribosylamino)uracil|C01268	375.0323648	-1	[M+Na-2H]-	LZEXYCAGPMYXLX-UMMCILCDSA-N	C9H15N4O9P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O	Pentose phosphates	169.5013654
5-Amino-6-(5'-phosphoribosylamino)uracil|C01268	399.0558648	-1	[M+HCOO]-	LZEXYCAGPMYXLX-UMMCILCDSA-N	C9H15N4O9P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O	Pentose phosphates	169.4041447
5-O-(1-Carboxyvinyl)-3-phosphoshikimate|C01269	323.0173334	-1	[M-H]-	QUTYKIXIUDQOLK-PRJMDXOYSA-N	C10H13O10P	C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O	Monoalkyl phosphates	161.9713943
5-O-(1-Carboxyvinyl)-3-phosphoshikimate|C01269	344.9993334	-1	[M+Na-2H]-	QUTYKIXIUDQOLK-PRJMDXOYSA-N	C10H13O10P	C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O	Monoalkyl phosphates	161.9948502
5-O-(1-Carboxyvinyl)-3-phosphoshikimate|C01269	369.0228334	-1	[M+HCOO]-	QUTYKIXIUDQOLK-PRJMDXOYSA-N	C10H13O10P	C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O	Monoalkyl phosphates	162.1336427
3-Hydroxy-2-methylpyridine-5-carboxylate|C01270	152.0352931	-1	[M-H]-	NYEFWJFPBFRRKU-UHFFFAOYSA-N	C7H7NO3	CC1=C(C=C(C=N1)C(=O)O)O	Pyridinecarboxylic acids	128.4438085
3-Hydroxy-2-methylpyridine-5-carboxylate|C01270	174.0172931	-1	[M+Na-2H]-	NYEFWJFPBFRRKU-UHFFFAOYSA-N	C7H7NO3	CC1=C(C=C(C=N1)C(=O)O)O	Pyridinecarboxylic acids	129.7522751
3-Hydroxy-2-methylpyridine-5-carboxylate|C01270	198.0407931	-1	[M+HCOO]-	NYEFWJFPBFRRKU-UHFFFAOYSA-N	C7H7NO3	CC1=C(C=C(C=N1)C(=O)O)O	Pyridinecarboxylic acids	131.250751
1D-myo-Inositol 1,3,4,5-tetrakisphosphate|C01272	498.9214103	-1	[M-H]-	CIPFCGZLFXVXBG-FTSGZOCFSA-N	C6H16O18P4	[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O	Inositol phosphates	178.637879
1D-myo-Inositol 1,3,4,5-tetrakisphosphate|C01272	520.9034103	-1	[M+Na-2H]-	CIPFCGZLFXVXBG-FTSGZOCFSA-N	C6H16O18P4	[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O	Inositol phosphates	178.8227152
1D-myo-Inositol 1,3,4,5-tetrakisphosphate|C01272	544.9269103	-1	[M+HCOO]-	CIPFCGZLFXVXBG-FTSGZOCFSA-N	C6H16O18P4	[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O	Inositol phosphates	179.1576405
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate|C01273	217.0506089	-1	[M-H]-	YOVXRIACERVBAG-LJBIEAABSA-N	C12H10O4	C1=CC=C(C=C1)/C(=C/C=C\C(=O)C(=O)O)/O	Medium-chain keto acids and derivatives	147.0086571
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate|C01273	239.0326089	-1	[M+Na-2H]-	YOVXRIACERVBAG-LJBIEAABSA-N	C12H10O4	C1=CC=C(C=C1)/C(=C/C=C\C(=O)C(=O)O)/O	Medium-chain keto acids and derivatives	147.2151134
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate|C01273	263.0561089	-1	[M+HCOO]-	YOVXRIACERVBAG-LJBIEAABSA-N	C12H10O4	C1=CC=C(C=C1)/C(=C/C=C\C(=O)C(=O)O)/O	Medium-chain keto acids and derivatives	147.5461901
5-Formyl-5,6,7,8-tetrahydromethanopterin|C01274	803.250581	-1	[M-H]-	RMPHWTMYCVTPKB-ZQPYBXQSSA-N	C31H45N6O17P	C[C@H]1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	262.9207081
5-Formyl-5,6,7,8-tetrahydromethanopterin|C01274	825.232581	-1	[M+Na-2H]-	RMPHWTMYCVTPKB-ZQPYBXQSSA-N	C31H45N6O17P	C[C@H]1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	267.3338693
5-Formyl-5,6,7,8-tetrahydromethanopterin|C01274	849.256081	-1	[M+HCOO]-	RMPHWTMYCVTPKB-ZQPYBXQSSA-N	C31H45N6O17P	C[C@H]1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	272.2442324
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate|C01275	219.0298734	-1	[M-H]-	APKXMKWCGDBYNV-AATRIKPKSA-N	C11H8O5	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)C(=O)O	Benzoic acids	144.3674357
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate|C01275	241.0118734	-1	[M+Na-2H]-	APKXMKWCGDBYNV-AATRIKPKSA-N	C11H8O5	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)C(=O)O	Benzoic acids	144.5100964
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate|C01275	265.0353734	-1	[M+HCOO]-	APKXMKWCGDBYNV-AATRIKPKSA-N	C11H8O5	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)C(=O)O	Benzoic acids	144.7626394
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C01278	185.009138	-1	[M-H]-	DHCUIDTZCMREHG-UHFFFAOYSA-N	C7H6O6	C1=CC(OC1=O)(CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	132.5530205
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C01278	206.991138	-1	[M+Na-2H]-	DHCUIDTZCMREHG-UHFFFAOYSA-N	C7H6O6	C1=CC(OC1=O)(CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	133.2631823
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C01278	231.014638	-1	[M+HCOO]-	DHCUIDTZCMREHG-UHFFFAOYSA-N	C7H6O6	C1=CC(OC1=O)(CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	134.1152809
4-Amino-5-hydroxymethyl-2-methylpyrimidine|C01279	138.067262	-1	[M-H]-	VUTBELPREDJDDH-UHFFFAOYSA-N	C6H9N3O	CC1=NC=C(C(=N1)N)CO	Hydropyrimidines	127.9430319
4-Amino-5-hydroxymethyl-2-methylpyrimidine|C01279	160.049262	-1	[M+Na-2H]-	VUTBELPREDJDDH-UHFFFAOYSA-N	C6H9N3O	CC1=NC=C(C(=N1)N)CO	Hydropyrimidines	129.7719125
4-Amino-5-hydroxymethyl-2-methylpyrimidine|C01279	184.072762	-1	[M+HCOO]-	VUTBELPREDJDDH-UHFFFAOYSA-N	C6H9N3O	CC1=NC=C(C(=N1)N)CO	Hydropyrimidines	131.8293632
Dihydrostreptomycin 3'alpha,6-bisphosphate|C01280	742.2066811	-1	[M-H]-	ZDDYYKRGKUKSLN-TWBNDLJKSA-N	C21H43N7O18P2	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(COP(=O)(O)O)O	Aminocyclitol glycosides	255.8489081
Dihydrostreptomycin 3'alpha,6-bisphosphate|C01280	764.1886811	-1	[M+Na-2H]-	ZDDYYKRGKUKSLN-TWBNDLJKSA-N	C21H43N7O18P2	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(COP(=O)(O)O)O	Aminocyclitol glycosides	258.3895246
Dihydrostreptomycin 3'alpha,6-bisphosphate|C01280	788.2121811	-1	[M+HCOO]-	ZDDYYKRGKUKSLN-TWBNDLJKSA-N	C21H43N7O18P2	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(COP(=O)(O)O)O	Aminocyclitol glycosides	261.3025205
1-Amino-1-deoxy-scyllo-inositol 4-phosphate|C01283	258.0384032	-1	[M-H]-	AYESCHMRXGYEFV-UYSNGIAKSA-N	C6H14NO8P	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)OP(=O)(O)O)O)O	Aminocyclitols	145.9617581
1-Amino-1-deoxy-scyllo-inositol 4-phosphate|C01283	280.0204032	-1	[M+Na-2H]-	AYESCHMRXGYEFV-UYSNGIAKSA-N	C6H14NO8P	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)OP(=O)(O)O)O)O	Aminocyclitols	146.1791475
1-Amino-1-deoxy-scyllo-inositol 4-phosphate|C01283	304.0439032	-1	[M+HCOO]-	AYESCHMRXGYEFV-UYSNGIAKSA-N	C6H14NO8P	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)OP(=O)(O)O)O)O	Aminocyclitols	146.5082328
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate|C01284	578.8877409	-1	[M-H]-	CTPQAXVNYGZUAJ-UYSNGIAKSA-N	C6H17O21P5	[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	189.3757809
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate|C01284	600.8697409	-1	[M+Na-2H]-	CTPQAXVNYGZUAJ-UYSNGIAKSA-N	C6H17O21P5	[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	189.9150014
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate|C01284	624.8932409	-1	[M+HCOO]-	CTPQAXVNYGZUAJ-UYSNGIAKSA-N	C6H17O21P5	[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	190.6415543
2,6-Dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine)|C01285	318.009384	-1	[M-H]-	OQAQIZUKXROORY-UHFFFAOYSA-N	C16H11Cl2NO2	C1CC(=O)C2=CC=CC=C2C1=NC3=CC(=C(C(=C3)Cl)O)Cl	Tetralins	165.3713921
2,6-Dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine)|C01285	339.991384	-1	[M+Na-2H]-	OQAQIZUKXROORY-UHFFFAOYSA-N	C16H11Cl2NO2	C1CC(=O)C2=CC=CC=C2C1=NC3=CC(=C(C(=C3)Cl)O)Cl	Tetralins	164.484102
2,6-Dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine)|C01285	364.014884	-1	[M+HCOO]-	OQAQIZUKXROORY-UHFFFAOYSA-N	C16H11Cl2NO2	C1CC(=O)C2=CC=CC=C2C1=NC3=CC(=C(C(=C3)Cl)O)Cl	Tetralins	163.6357362
2-Dehydro-3-deoxy-6-phospho-D-galactonate|C01286	257.0067687	-1	[M-H]-	OVPRPPOVAXRCED-NQXXGFSBSA-N	C6H11O9P	C([C@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	146.7142415
2-Dehydro-3-deoxy-6-phospho-D-galactonate|C01286	278.9887687	-1	[M+Na-2H]-	OVPRPPOVAXRCED-NQXXGFSBSA-N	C6H11O9P	C([C@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	147.346612
2-Dehydro-3-deoxy-6-phospho-D-galactonate|C01286	303.0122687	-1	[M+HCOO]-	OVPRPPOVAXRCED-NQXXGFSBSA-N	C6H11O9P	C([C@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	148.1330928
N-Acetyl-D-glucosaminyldiphosphoundecaprenol|C01289	1128.703902	-1	[M-H]-	NEVJGTXBHJNFAZ-JXCMATCVSA-N	C63H105NO12P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenyl phospho carbohydrates	215.5506136
N-Acetyl-D-glucosaminyldiphosphoundecaprenol|C01289	1150.685902	-1	[M+Na-2H]-	NEVJGTXBHJNFAZ-JXCMATCVSA-N	C63H105NO12P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenyl phospho carbohydrates	218.9128225
N-Acetyl-D-glucosaminyldiphosphoundecaprenol|C01289	1174.709402	-1	[M+HCOO]-	NEVJGTXBHJNFAZ-JXCMATCVSA-N	C63H105NO12P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenyl phospho carbohydrates	222.5592905
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA|C01291	960.2022037	-1	[M-H]-	BVEJAKPMABGOEE-JQQGIELXSA-N	C32H50N7O19P3S	CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/CC(=O)O)C	Acyl CoAs	275.5647162
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA|C01291	982.1842037	-1	[M+Na-2H]-	BVEJAKPMABGOEE-JQQGIELXSA-N	C32H50N7O19P3S	CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/CC(=O)O)C	Acyl CoAs	280.8174545
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA|C01291	1006.207704	-1	[M+HCOO]-	BVEJAKPMABGOEE-JQQGIELXSA-N	C32H50N7O19P3S	CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/CC(=O)O)C	Acyl CoAs	286.5723663
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate|C01292	405.2646246	-1	[M-H]-	MIHNUBCEFJLAGN-FPKQAUSASA-N	C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	201.1915404
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate|C01292	427.2466246	-1	[M+Na-2H]-	MIHNUBCEFJLAGN-FPKQAUSASA-N	C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	202.4946285
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate|C01292	451.2701246	-1	[M+HCOO]-	MIHNUBCEFJLAGN-FPKQAUSASA-N	C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	204.0825044
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate|C01294	300.0602012	-1	[M-H]-	LQSANMIGNWXLNF-UYSNGIAKSA-N	C7H16N3O8P	[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)OP(=O)(O)O)O)O	Cyclohexanols	157.9507067
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate|C01294	322.0422012	-1	[M+Na-2H]-	LQSANMIGNWXLNF-UYSNGIAKSA-N	C7H16N3O8P	[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)OP(=O)(O)O)O)O	Cyclohexanols	157.9609052
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate|C01294	346.0657012	-1	[M+HCOO]-	LQSANMIGNWXLNF-UYSNGIAKSA-N	C7H16N3O8P	[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)OP(=O)(O)O)O)O	Cyclohexanols	158.0780372
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone|C01295	191.0560882	-1	[M-H]-	VKPFEZAOAAZDPP-QCNSFQOVSA-N	C7H12O6	CO[C@H]1[C@@H]([C@H]([C@H](C(=O)[C@@H]1O)O)O)O	Cyclitols and derivatives	135.6607771
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone|C01295	213.0380882	-1	[M+Na-2H]-	VKPFEZAOAAZDPP-QCNSFQOVSA-N	C7H12O6	CO[C@H]1[C@@H]([C@H]([C@H](C(=O)[C@@H]1O)O)O)O	Cyclitols and derivatives	136.4784869
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone|C01295	237.0615882	-1	[M+HCOO]-	VKPFEZAOAAZDPP-QCNSFQOVSA-N	C7H12O6	CO[C@H]1[C@@H]([C@H]([C@H](C(=O)[C@@H]1O)O)O)O	Cyclitols and derivatives	137.4476001
6-Hydroxypseudooxynicotine|C01297	193.0982278	-1	[M-H]-	UMLOUOBDBGOHHR-UHFFFAOYSA-N	C10H14N2O2	CNCCCC(=O)C1=CNC(=O)C=C1	Aryl alkyl ketones	146.6268891
6-Hydroxypseudooxynicotine|C01297	215.0802278	-1	[M+Na-2H]-	UMLOUOBDBGOHHR-UHFFFAOYSA-N	C10H14N2O2	CNCCCC(=O)C1=CNC(=O)C=C1	Aryl alkyl ketones	147.4083044
6-Hydroxypseudooxynicotine|C01297	239.1037278	-1	[M+HCOO]-	UMLOUOBDBGOHHR-UHFFFAOYSA-N	C10H14N2O2	CNCCCC(=O)C1=CNC(=O)C=C1	Aryl alkyl ketones	148.35914
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol|C01298	219.1098551	-1	[M-H]-	FXXWDCNDGPHMNA-FUHDGFEASA-N	C7H16N4O4	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)N=C(N)N)O)N	Aminocyclitols	144.1738646
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol|C01298	241.0918551	-1	[M+Na-2H]-	FXXWDCNDGPHMNA-FUHDGFEASA-N	C7H16N4O4	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)N=C(N)N)O)N	Aminocyclitols	144.5372412
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol|C01298	265.1153551	-1	[M+HCOO]-	FXXWDCNDGPHMNA-FUHDGFEASA-N	C7H16N4O4	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)N=C(N)N)O)N	Aminocyclitols	145.0211132
6-(Hydroxymethyl)-7,8-dihydropterin|C01300	194.0683246	-1	[M-H]-	CQQNNQTXUGLUEV-UHFFFAOYSA-N	C7H9N5O2	C1C(=NC2=C(N1)NC(=NC2=O)N)CO	Pterins and derivatives	141.2358906
6-(Hydroxymethyl)-7,8-dihydropterin|C01300	216.0503246	-1	[M+Na-2H]-	CQQNNQTXUGLUEV-UHFFFAOYSA-N	C7H9N5O2	C1C(=NC2=C(N1)NC(=NC2=O)N)CO	Pterins and derivatives	141.5310335
6-(Hydroxymethyl)-7,8-dihydropterin|C01300	240.0738246	-1	[M+HCOO]-	CQQNNQTXUGLUEV-UHFFFAOYSA-N	C7H9N5O2	C1C(=NC2=C(N1)NC(=NC2=O)N)CO	Pterins and derivatives	141.9321666
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al|C01301	433.3323103	-1	[M-H]-	USFJGINJGUIFSY-XZULNKEGSA-N	C27H46O4	C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	205.9492645
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al|C01301	455.3143103	-1	[M+Na-2H]-	USFJGINJGUIFSY-XZULNKEGSA-N	C27H46O4	C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	208.1041545
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al|C01301	479.3378103	-1	[M+HCOO]-	USFJGINJGUIFSY-XZULNKEGSA-N	C27H46O4	C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	210.6288746
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate|C01302	348.0489679	-1	[M-H]-	QKMBYNRMPRKVTO-MNOVXSKESA-N	C12H16NO9P	C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O	Pentose phosphates	170.6205683
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate|C01302	370.0309679	-1	[M+Na-2H]-	QKMBYNRMPRKVTO-MNOVXSKESA-N	C12H16NO9P	C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O	Pentose phosphates	170.7771808
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate|C01302	394.0544679	-1	[M+HCOO]-	QKMBYNRMPRKVTO-MNOVXSKESA-N	C12H16NO9P	C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O	Pentose phosphates	171.0717711
2,5-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one|C01304	352.0663492	-1	[M-H]-	OCLCLRXKNJCOJD-UMMCILCDSA-N	C9H16N5O8P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)N=C(N2)N)N)O)O)OP(=O)(O)O	Pentose phosphates	170.7511972
2,5-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one|C01304	374.0483492	-1	[M+Na-2H]-	OCLCLRXKNJCOJD-UMMCILCDSA-N	C9H16N5O8P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)N=C(N2)N)N)O)O)OP(=O)(O)O	Pentose phosphates	170.5078801
2,5-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one|C01304	398.0718492	-1	[M+HCOO]-	OCLCLRXKNJCOJD-UMMCILCDSA-N	C9H16N5O8P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)N=C(N2)N)N)O)O)OP(=O)(O)O	Pentose phosphates	170.3660921
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine|C01310	378.1041607	-1	[M-H]-	DLGJWSVWTWEWBJ-ZTVLJYEESA-N	C14H21NO11	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O	Acylaminosugars	182.4114419
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine|C01310	400.0861607	-1	[M+Na-2H]-	DLGJWSVWTWEWBJ-ZTVLJYEESA-N	C14H21NO11	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O	Acylaminosugars	182.1326438
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine|C01310	424.1096607	-1	[M+HCOO]-	DLGJWSVWTWEWBJ-ZTVLJYEESA-N	C14H21NO11	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O	Acylaminosugars	181.9632561
Prostaglandin I2|C01312	351.2176744	-1	[M-H]-	KAQKFAOMNZTLHT-VVUHWYTRSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)O2)O)O	Prostaglandins and related compounds	192.2592027
Prostaglandin I2|C01312	373.1996744	-1	[M+Na-2H]-	KAQKFAOMNZTLHT-VVUHWYTRSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)O2)O)O	Prostaglandins and related compounds	193.3254167
Prostaglandin I2|C01312	397.2231744	-1	[M+HCOO]-	KAQKFAOMNZTLHT-VVUHWYTRSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)O2)O)O	Prostaglandins and related compounds	194.6563973
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine|C01313	353.0812574	-1	[M-H]-	IFPDMYFQTNXKKD-YVNMAJEFSA-N	C15H18N2O6S	C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O	Dipeptides	179.7046111
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine|C01313	375.0632574	-1	[M+Na-2H]-	IFPDMYFQTNXKKD-YVNMAJEFSA-N	C15H18N2O6S	C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O	Dipeptides	179.7128008
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine|C01313	399.0867574	-1	[M+HCOO]-	IFPDMYFQTNXKKD-YVNMAJEFSA-N	C15H18N2O6S	C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O	Dipeptides	179.8584518
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine|C01314	367.0969075	-1	[M-H]-	LNRYWMBIOOXPID-MLHUMARHSA-N	C16H20N2O6S	C[C@@H](C(=O)O)NC(=O)[C@@H]1CC(C(N1O)CS)C2=CC3=C(C=C2)OCO3	Dipeptides	183.7011828
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine|C01314	389.0789075	-1	[M+Na-2H]-	LNRYWMBIOOXPID-MLHUMARHSA-N	C16H20N2O6S	C[C@@H](C(=O)O)NC(=O)[C@@H]1CC(C(N1O)CS)C2=CC3=C(C=C2)OCO3	Dipeptides	183.8595547
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine|C01314	413.1024075	-1	[M+HCOO]-	LNRYWMBIOOXPID-MLHUMARHSA-N	C16H20N2O6S	C[C@@H](C(=O)O)NC(=O)[C@@H]1CC(C(N1O)CS)C2=CC3=C(C=C2)OCO3	Dipeptides	184.1723253
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester|C01315	485.1387724	-1	[M-H]-	HGABMNDIYGDWKT-GPJFCIFZSA-N	C24H26N2O7S	CC(=O)SCC1C(C[C@H](N1O)C(=O)NCC(=O)OCC2=CC=CC=C2)C3=CC4=C(C=C3)OCO4	NA	204.7020065
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester|C01315	507.1207724	-1	[M+Na-2H]-	HGABMNDIYGDWKT-GPJFCIFZSA-N	C24H26N2O7S	CC(=O)SCC1C(C[C@H](N1O)C(=O)NCC(=O)OCC2=CC=CC=C2)C3=CC4=C(C=C3)OCO4	NA	205.62077
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester|C01315	531.1442724	-1	[M+HCOO]-	HGABMNDIYGDWKT-GPJFCIFZSA-N	C24H26N2O7S	CC(=O)SCC1C(C[C@H](N1O)C(=O)NCC(=O)OCC2=CC=CC=C2)C3=CC4=C(C=C3)OCO4	NA	206.7788191
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester|C01316	499.1544225	-1	[M-H]-	VTZRKUFAIWPNRI-QOLSWGAYSA-N	C25H28N2O7S	C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@@H]2CC(C(N2O)CSC(=O)C)C3=CC4=C(C=C3)OCO4	Peptides	207.7686357
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester|C01316	521.1364225	-1	[M+Na-2H]-	VTZRKUFAIWPNRI-QOLSWGAYSA-N	C25H28N2O7S	C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@@H]2CC(C(N2O)CSC(=O)C)C3=CC4=C(C=C3)OCO4	Peptides	208.9079811
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester|C01316	545.1599225	-1	[M+HCOO]-	VTZRKUFAIWPNRI-QOLSWGAYSA-N	C25H28N2O7S	C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@@H]2CC(C(N2O)CSC(=O)C)C3=CC4=C(C=C3)OCO4	Peptides	210.3069129
Hg|C01319	200.963343	-1	[M-H]-	QSHDDOUJBYECFT-UHFFFAOYSA-N	Hg	[Hg]	Homogeneous transition metal compounds	228.0733595
Hg|C01319	222.945343	-1	[M+Na-2H]-	QSHDDOUJBYECFT-UHFFFAOYSA-N	Hg	[Hg]	Homogeneous transition metal compounds	239.8278409
Hg|C01319	246.968843	-1	[M+HCOO]-	QSHDDOUJBYECFT-UHFFFAOYSA-N	Hg	[Hg]	Homogeneous transition metal compounds	252.6198449
Bromide|C01324	77.9110371	-1	[M-H]-	CPELXLSAUQHCOX-UHFFFAOYSA-M	Br	[Br-]	Homogeneous halogens	149.2169934
Bromide|C01324	99.8930371	-1	[M+Na-2H]-	CPELXLSAUQHCOX-UHFFFAOYSA-M	Br	[Br-]	Homogeneous halogens	161.0118081
Bromide|C01324	123.9165371	-1	[M+HCOO]-	CPELXLSAUQHCOX-UHFFFAOYSA-M	Br	[Br-]	Homogeneous halogens	173.8777144
XDP|C01337	443.0010453	-1	[M-H]-	YMOPVQQBWLGDOD-UUOKFMHZSA-N	C10H14N4O12P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O	Purine ribonucleoside diphosphates	181.3122321
XDP|C01337	464.9830453	-1	[M+Na-2H]-	YMOPVQQBWLGDOD-UUOKFMHZSA-N	C10H14N4O12P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O	Purine ribonucleoside diphosphates	181.1655464
XDP|C01337	489.0065453	-1	[M+HCOO]-	YMOPVQQBWLGDOD-UUOKFMHZSA-N	C10H14N4O12P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O	Purine ribonucleoside diphosphates	181.1427823
E-64|C01341	356.1939192	-1	[M-H]-	LTLYEAJONXGNFG-DCAQKATOSA-N	C15H27N5O5	CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O	Oxirane carboxylic acids	184.4952008
E-64|C01341	378.1759192	-1	[M+Na-2H]-	LTLYEAJONXGNFG-DCAQKATOSA-N	C15H27N5O5	CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O	Oxirane carboxylic acids	185.0666403
E-64|C01341	402.1994192	-1	[M+HCOO]-	LTLYEAJONXGNFG-DCAQKATOSA-N	C15H27N5O5	CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O	Oxirane carboxylic acids	185.827161
dIDP|C01344	411.011216	-1	[M-H]-	BKUSIKGSPSFQAC-RRKCRQDMSA-N	C10H14N4O10P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	177.4933643
dIDP|C01344	432.993216	-1	[M+Na-2H]-	BKUSIKGSPSFQAC-RRKCRQDMSA-N	C10H14N4O10P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	177.2482306
dIDP|C01344	457.016716	-1	[M+HCOO]-	BKUSIKGSPSFQAC-RRKCRQDMSA-N	C10H14N4O10P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	177.1143978
dITP|C01345	490.9775466	-1	[M-H]-	UFJPAQSLHAGEBL-RRKCRQDMSA-N	C10H15N4O13P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	187.1442351
dITP|C01345	512.9595466	-1	[M+Na-2H]-	UFJPAQSLHAGEBL-RRKCRQDMSA-N	C10H15N4O13P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	187.2741004
dITP|C01345	536.9830466	-1	[M+HCOO]-	UFJPAQSLHAGEBL-RRKCRQDMSA-N	C10H15N4O13P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	187.5582751
dUDP|C01346	386.9999826	-1	[M-H]-	QHWZTVCCBMIIKE-SHYZEUOFSA-N	C9H14N2O11P2	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside diphosphates	172.5234121
dUDP|C01346	408.9819826	-1	[M+Na-2H]-	QHWZTVCCBMIIKE-SHYZEUOFSA-N	C9H14N2O11P2	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside diphosphates	172.5159891
dUDP|C01346	433.0054826	-1	[M+HCOO]-	QHWZTVCCBMIIKE-SHYZEUOFSA-N	C9H14N2O11P2	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside diphosphates	172.6362473
dXDP|C01347	427.0061306	-1	[M-H]-	ALCPNMZQIUFCEL-KVQBGUIXSA-N	C10H14N4O11P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=O)NC3=O)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	179.3598678
dXDP|C01347	448.9881306	-1	[M+Na-2H]-	ALCPNMZQIUFCEL-KVQBGUIXSA-N	C10H14N4O11P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=O)NC3=O)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	179.1973887
dXDP|C01347	473.0116306	-1	[M+HCOO]-	ALCPNMZQIUFCEL-KVQBGUIXSA-N	C10H14N4O11P2	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=O)NC3=O)COP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside diphosphates	179.1555571
dXTP|C01348	506.9724612	-1	[M-H]-	WRTKMPONLHLBBL-KVQBGUIXSA-N	C10H15N4O14P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=O)NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	189.160405
dXTP|C01348	528.9544612	-1	[M+Na-2H]-	WRTKMPONLHLBBL-KVQBGUIXSA-N	C10H15N4O14P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=O)NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	189.411419
dXTP|C01348	552.9779612	-1	[M+HCOO]-	WRTKMPONLHLBBL-KVQBGUIXSA-N	C10H15N4O14P3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=O)NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Purine 2'-deoxyribonucleoside triphosphates	189.8283933
AA861|C01349	325.1808949	-1	[M-H]-	WDEABJKSGGRCQA-UHFFFAOYSA-N	C21H26O3	CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C	Long-chain fatty alcohols	186.3770689
AA861|C01349	347.1628949	-1	[M+Na-2H]-	WDEABJKSGGRCQA-UHFFFAOYSA-N	C21H26O3	CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C	Long-chain fatty alcohols	187.4888525
AA861|C01349	371.1863949	-1	[M+HCOO]-	WDEABJKSGGRCQA-UHFFFAOYSA-N	C21H26O3	CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C	Long-chain fatty alcohols	188.8644737
FADH2|C01352	786.165485	-1	[M-H]-	YPZRHBJKEMOYQH-UYBVJOGSSA-N	C27H35N9O15P2	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	Flavin nucleotides	241.4076919
FADH2|C01352	808.147485	-1	[M+Na-2H]-	YPZRHBJKEMOYQH-UYBVJOGSSA-N	C27H35N9O15P2	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	Flavin nucleotides	244.7830711
FADH2|C01352	832.170985	-1	[M+HCOO]-	YPZRHBJKEMOYQH-UYBVJOGSSA-N	C27H35N9O15P2	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	Flavin nucleotides	248.569944
PQQH2|C01359	331.0207653	-1	[M-H]-	YGMNKJYNUZEQNJ-UHFFFAOYSA-N	C14H8N2O8	C1=C(NC2=C1C(=O)C(=C3C2=C(C=C(N3)C(=O)O)C(=O)O)O)C(=O)O	Pyrroloquinolines	169.9417271
PQQH2|C01359	353.0027653	-1	[M+Na-2H]-	YGMNKJYNUZEQNJ-UHFFFAOYSA-N	C14H8N2O8	C1=C(NC2=C1C(=O)C(=C3C2=C(C=C(N3)C(=O)O)C(=O)O)O)C(=O)O	Pyrroloquinolines	169.2220511
PQQH2|C01359	377.0262653	-1	[M+HCOO]-	YGMNKJYNUZEQNJ-UHFFFAOYSA-N	C14H8N2O8	C1=C(NC2=C1C(=O)C(=C3C2=C(C=C(N3)C(=O)O)C(=O)O)O)C(=O)O	Pyrroloquinolines	168.5679249
3'-AMP|C01367	346.0557845	-1	[M-H]-	LNQVTSROQXJCDD-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O	Ribonucleoside 3'-phosphates	169.5964052
3'-AMP|C01367	368.0377845	-1	[M+Na-2H]-	LNQVTSROQXJCDD-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O	Ribonucleoside 3'-phosphates	169.1544448
3'-AMP|C01367	392.0612845	-1	[M+HCOO]-	LNQVTSROQXJCDD-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O	Ribonucleoside 3'-phosphates	168.7944232
3'-UMP|C01368	323.0285667	-1	[M-H]-	FOGRQMPFHUHIGU-XVFCMESISA-N	C9H13N2O9P	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O	Ribonucleoside 3'-phosphates	163.0387105
3'-UMP|C01368	345.0105667	-1	[M+Na-2H]-	FOGRQMPFHUHIGU-XVFCMESISA-N	C9H13N2O9P	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O	Ribonucleoside 3'-phosphates	162.8610007
3'-UMP|C01368	369.0340667	-1	[M+HCOO]-	FOGRQMPFHUHIGU-XVFCMESISA-N	C9H13N2O9P	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O	Ribonucleoside 3'-phosphates	162.7824913
Tacrolimus|C01375	802.4746772	-1	[M-H]-	QJJXYPPXXYFBGM-LFZNUXCKSA-N	C44H69NO12	C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC	Macrolide lactams	259.2424492
Tacrolimus|C01375	824.4566772	-1	[M+Na-2H]-	QJJXYPPXXYFBGM-LFZNUXCKSA-N	C44H69NO12	C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC	Macrolide lactams	266.0442275
Tacrolimus|C01375	848.4801772	-1	[M+HCOO]-	QJJXYPPXXYFBGM-LFZNUXCKSA-N	C44H69NO12	C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC	Macrolide lactams	273.5517536
Fustin|C01378	287.0560882	-1	[M-H]-	FNUPUYFWZXZMIE-LSDHHAIUSA-N	C15H12O6	C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	Flavanonols	165.8320836
Fustin|C01378	309.0380882	-1	[M+Na-2H]-	FNUPUYFWZXZMIE-LSDHHAIUSA-N	C15H12O6	C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	Flavanonols	165.286269
Fustin|C01378	333.0615882	-1	[M+HCOO]-	FNUPUYFWZXZMIE-LSDHHAIUSA-N	C15H12O6	C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	Flavanonols	164.8181528
Ethylene glycol|C01380	61.02947948	-1	[M-H]-	LYCAIKOWRPUZTN-UHFFFAOYSA-N	C2H6O2	C(CO)O	1,2-diols	141.5837518
Ethylene glycol|C01380	83.01147948	-1	[M+Na-2H]-	LYCAIKOWRPUZTN-UHFFFAOYSA-N	C2H6O2	C(CO)O	1,2-diols	148.3719914
Ethylene glycol|C01380	107.0349795	-1	[M+HCOO]-	LYCAIKOWRPUZTN-UHFFFAOYSA-N	C2H6O2	C(CO)O	1,2-diols	155.8044534
Iodine|C01382	252.801646	-1	[M-H]-	PNDPGZBMCMUPRI-UHFFFAOYSA-N	I2	II	Homogeneous halogens	337.1446465
Iodine|C01382	274.783646	-1	[M+Na-2H]-	PNDPGZBMCMUPRI-UHFFFAOYSA-N	I2	II	Homogeneous halogens	346.9479873
Iodine|C01382	298.807146	-1	[M+HCOO]-	PNDPGZBMCMUPRI-UHFFFAOYSA-N	I2	II	Homogeneous halogens	357.6004397
NH2Mec|C01386	174.0560286	-1	[M-H]-	GLNDAGDHSLMOKX-UHFFFAOYSA-N	C10H9NO2	CC1=CC(=O)OC2=C1C=CC(=C2)N	Coumarins and derivatives	135.8172097
NH2Mec|C01386	196.0380286	-1	[M+Na-2H]-	GLNDAGDHSLMOKX-UHFFFAOYSA-N	C10H9NO2	CC1=CC(=O)OC2=C1C=CC(=C2)N	Coumarins and derivatives	136.1708707
NH2Mec|C01386	220.0615286	-1	[M+HCOO]-	GLNDAGDHSLMOKX-UHFFFAOYSA-N	C10H9NO2	CC1=CC(=O)OC2=C1C=CC(=C2)N	Coumarins and derivatives	136.6396346
Octane|C01387	113.1335507	-1	[M-H]-	TVMXDCGIABBOFY-UHFFFAOYSA-N	C8H18	CCCCCCCC	Alkanes	135.8329828
Octane|C01387	135.1155507	-1	[M+Na-2H]-	TVMXDCGIABBOFY-UHFFFAOYSA-N	C8H18	CCCCCCCC	Alkanes	139.0866589
Octane|C01387	159.1390507	-1	[M+HCOO]-	TVMXDCGIABBOFY-UHFFFAOYSA-N	C8H18	CCCCCCCC	Alkanes	142.7105902
Phytol|C01389	295.3006162	-1	[M-H]-	BOTWFXYSPFMFNR-PYDDKJGSSA-N	C20H40O	C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C	Acyclic diterpenoids	183.5993017
Phytol|C01389	317.2826162	-1	[M+Na-2H]-	BOTWFXYSPFMFNR-PYDDKJGSSA-N	C20H40O	C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C	Acyclic diterpenoids	185.5287579
Phytol|C01389	341.3061162	-1	[M+HCOO]-	BOTWFXYSPFMFNR-PYDDKJGSSA-N	C20H40O	C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C	Acyclic diterpenoids	187.7971051
Prenol|C01390	85.06586502	-1	[M-H]-	ASUAYTHWZCLXAN-UHFFFAOYSA-N	C5H10O	CC(=CCO)C	Primary alcohols	127.2891758
Prenol|C01390	107.047865	-1	[M+Na-2H]-	ASUAYTHWZCLXAN-UHFFFAOYSA-N	C5H10O	CC(=CCO)C	Primary alcohols	131.9736777
Prenol|C01390	131.071365	-1	[M+HCOO]-	ASUAYTHWZCLXAN-UHFFFAOYSA-N	C5H10O	CC(=CCO)C	Primary alcohols	137.1304501
Arachidonyltrifluoromethane|C01397	355.2254005	-1	[M-H]-	PLWROONZUDKYKG-DOFZRALJSA-N	C21H31F3O	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F	Alpha-haloketones	190.9714726
Arachidonyltrifluoromethane|C01397	377.2074005	-1	[M+Na-2H]-	PLWROONZUDKYKG-DOFZRALJSA-N	C21H31F3O	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F	Alpha-haloketones	192.8427651
Arachidonyltrifluoromethane|C01397	401.2309005	-1	[M+HCOO]-	PLWROONZUDKYKG-DOFZRALJSA-N	C21H31F3O	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F	Alpha-haloketones	195.0586317
Anisole|C01403	107.0502149	-1	[M-H]-	RDOXTESZEPMUJZ-UHFFFAOYSA-N	C7H8O	COC1=CC=CC=C1	Anisoles	119.2782132
Anisole|C01403	129.0322149	-1	[M+Na-2H]-	RDOXTESZEPMUJZ-UHFFFAOYSA-N	C7H8O	COC1=CC=CC=C1	Anisoles	121.8203469
Anisole|C01403	153.0557149	-1	[M+HCOO]-	RDOXTESZEPMUJZ-UHFFFAOYSA-N	C7H8O	COC1=CC=CC=C1	Anisoles	124.6488215
Arg-OEt|C01404	201.135676	-1	[M-H]-	AKGWUHIOEVNNPC-LURJTMIESA-N	C8H18N4O2	CCOC(=O)[C@H](CCCN=C(N)N)N	Alpha amino acid esters	147.3069052
Arg-OEt|C01404	223.117676	-1	[M+Na-2H]-	AKGWUHIOEVNNPC-LURJTMIESA-N	C8H18N4O2	CCOC(=O)[C@H](CCCN=C(N)N)N	Alpha amino acid esters	148.5731162
Arg-OEt|C01404	247.141176	-1	[M+HCOO]-	AKGWUHIOEVNNPC-LURJTMIESA-N	C8H18N4O2	CCOC(=O)[C@H](CCCN=C(N)N)N	Alpha amino acid esters	150.0473891
Aspirin|C01405	179.0349588	-1	[M-H]-	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	C9H8O4	CC(=O)OC1=CC=CC=C1C(=O)O	Acylsalicylic acids	134.7232519
Aspirin|C01405	201.0169588	-1	[M+Na-2H]-	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	C9H8O4	CC(=O)OC1=CC=CC=C1C(=O)O	Acylsalicylic acids	135.5076275
Aspirin|C01405	225.0404588	-1	[M+HCOO]-	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	C9H8O4	CC(=O)OC1=CC=CC=C1C(=O)O	Acylsalicylic acids	136.4399851
Benzene|C01407	77.03965024	-1	[M-H]-	UHOVQNZJYSORNB-UHFFFAOYSA-N	C6H6	C1=CC=CC=C1	Benzene and substituted derivatives	112.7690877
Benzene|C01407	99.02165024	-1	[M+Na-2H]-	UHOVQNZJYSORNB-UHFFFAOYSA-N	C6H6	C1=CC=CC=C1	Benzene and substituted derivatives	116.4423864
Benzene|C01407	123.0451502	-1	[M+HCOO]-	UHOVQNZJYSORNB-UHFFFAOYSA-N	C6H6	C1=CC=CC=C1	Benzene and substituted derivatives	120.493435
Benzoin|C01408	211.0764297	-1	[M-H]-	ISAOCJYIOMOJEB-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O	Benzoins	149.4114526
Benzoin|C01408	233.0584297	-1	[M+Na-2H]-	ISAOCJYIOMOJEB-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O	Benzoins	149.2532122
Benzoin|C01408	257.0819297	-1	[M+HCOO]-	ISAOCJYIOMOJEB-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O	Benzoins	149.186855
Boc-Asn|C01410	231.0986217	-1	[M-H]-	FYYSQDHBALBGHX-YFKPBYRVSA-N	C9H16N2O5	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O	Alpha amino acids and derivatives	151.1328153
Boc-Asn|C01410	253.0806217	-1	[M+Na-2H]-	FYYSQDHBALBGHX-YFKPBYRVSA-N	C9H16N2O5	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O	Alpha amino acids and derivatives	152.1183392
Boc-Asn|C01410	277.1041217	-1	[M+HCOO]-	FYYSQDHBALBGHX-YFKPBYRVSA-N	C9H16N2O5	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O	Alpha amino acids and derivatives	153.2874327
Borneol|C01411	153.1284653	-1	[M-H]-	DTGKSKDOIYIVQL-UHFFFAOYSA-N	C10H18O	CC1(C2CCC1(C(C2)O)C)C	Bicyclic monoterpenoids	136.7700594
Borneol|C01411	175.1104653	-1	[M+Na-2H]-	DTGKSKDOIYIVQL-UHFFFAOYSA-N	C10H18O	CC1(C2CCC1(C(C2)O)C)C	Bicyclic monoterpenoids	138.1062217
Borneol|C01411	199.1339653	-1	[M+HCOO]-	DTGKSKDOIYIVQL-UHFFFAOYSA-N	C10H18O	CC1(C2CCC1(C(C2)O)C)C	Bicyclic monoterpenoids	139.6398633
Butanal|C01412	71.05021494	-1	[M-H]-	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	C4H8O	CCCC=O	Alpha-hydrogen aldehydes	134.1184055
Butanal|C01412	93.03221494	-1	[M+Na-2H]-	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	C4H8O	CCCC=O	Alpha-hydrogen aldehydes	139.6432552
Butanal|C01412	117.0557149	-1	[M+HCOO]-	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	C4H8O	CCCC=O	Alpha-hydrogen aldehydes	145.7101147
Cadmium|C01413	112.8960585	-1	[M-H]-	BDOSMKKIYDKNTQ-UHFFFAOYSA-N	Cd	[Cd]	Homogeneous transition metal compounds	163.8574069
Cadmium|C01413	134.8780585	-1	[M+Na-2H]-	BDOSMKKIYDKNTQ-UHFFFAOYSA-N	Cd	[Cd]	Homogeneous transition metal compounds	175.5625275
Cadmium|C01413	158.9015585	-1	[M+HCOO]-	BDOSMKKIYDKNTQ-UHFFFAOYSA-N	Cd	[Cd]	Homogeneous transition metal compounds	188.319276
Casbene|C01414	271.2431013	-1	[M-H]-	ZJMVJDFTNPZVMB-QOCMWZQCSA-N	C20H32	C/C/1=C\CC/C(=C/C2C(C2(C)C)CC/C(=C/CC1)/C)/C	Cembrane diterpenoids	180.484037
Casbene|C01414	293.2251013	-1	[M+Na-2H]-	ZJMVJDFTNPZVMB-QOCMWZQCSA-N	C20H32	C/C/1=C\CC/C(=C/C2C(C2(C)C)CC/C(=C/CC1)/C)/C	Cembrane diterpenoids	180.7392871
Casbene|C01414	317.2486013	-1	[M+HCOO]-	ZJMVJDFTNPZVMB-QOCMWZQCSA-N	C20H32	C/C/1=C\CC/C(=C/C2C(C2(C)C)CC/C(=C/CC1)/C)/C	Cembrane diterpenoids	181.1534362
Cocaine|C01416	302.1397583	-1	[M-H]-	ZPUCINDJVBIVPJ-LJISPDSOSA-N	C17H21NO4	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC	Benzoic acid esters	173.4001847
Cocaine|C01416	324.1217583	-1	[M+Na-2H]-	ZPUCINDJVBIVPJ-LJISPDSOSA-N	C17H21NO4	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC	Benzoic acid esters	173.3271034
Cocaine|C01416	348.1452583	-1	[M+HCOO]-	ZPUCINDJVBIVPJ-LJISPDSOSA-N	C17H21NO4	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC	Benzoic acid esters	173.3703579
Cycasin|C01418	251.088451	-1	[M-H]-	YHLRMABUJXBLCK-LBCXAKKBSA-N	C8H16N2O7	C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-]	O-glycosyl compounds	151.9590426
Cycasin|C01418	273.070451	-1	[M+Na-2H]-	YHLRMABUJXBLCK-LBCXAKKBSA-N	C8H16N2O7	C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-]	O-glycosyl compounds	151.9205354
Cycasin|C01418	297.093951	-1	[M+HCOO]-	YHLRMABUJXBLCK-LBCXAKKBSA-N	C8H16N2O7	C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-]	O-glycosyl compounds	151.981234
Cys-Gly|C01419	177.0339133	-1	[M-H]-	ZUKPVRWZDMRIEO-VKHMYHEASA-N	C5H10N2O3S	C([C@@H](C(=O)NCC(=O)O)N)S	Dipeptides	135.045146
Cys-Gly|C01419	199.0159133	-1	[M+Na-2H]-	ZUKPVRWZDMRIEO-VKHMYHEASA-N	C5H10N2O3S	C([C@@H](C(=O)NCC(=O)O)N)S	Dipeptides	137.0311733
Cys-Gly|C01419	223.0394133	-1	[M+HCOO]-	ZUKPVRWZDMRIEO-VKHMYHEASA-N	C5H10N2O3S	C([C@@H](C(=O)NCC(=O)O)N)S	Dipeptides	139.2661946
Daphnin|C01421	339.0721322	-1	[M-H]-	HOIXTKAYCMNVMY-PVOAASPHSA-N	C15H16O9	C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Coumarin glycosides	174.4147176
Daphnin|C01421	361.0541322	-1	[M+Na-2H]-	HOIXTKAYCMNVMY-PVOAASPHSA-N	C15H16O9	C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Coumarin glycosides	174.0995413
Daphnin|C01421	385.0776322	-1	[M+HCOO]-	HOIXTKAYCMNVMY-PVOAASPHSA-N	C15H16O9	C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Coumarin glycosides	173.8861352
Gallate|C01424	169.0142233	-1	[M-H]-	LNTHITQWFMADLM-UHFFFAOYSA-N	C7H6O5	C1=C(C=C(C(=C1O)O)O)C(=O)O	Gallic acids	129.6279314
Gallate|C01424	190.9962233	-1	[M+Na-2H]-	LNTHITQWFMADLM-UHFFFAOYSA-N	C7H6O5	C1=C(C=C(C(=C1O)O)O)C(=O)O	Gallic acids	130.6144233
Gallate|C01424	215.0197233	-1	[M+HCOO]-	LNTHITQWFMADLM-UHFFFAOYSA-N	C7H6O5	C1=C(C=C(C(=C1O)O)O)C(=O)O	Gallic acids	131.7614891
Glutamyl-glutamic acid|C01425	275.088451	-1	[M-H]-	KOSRFJWDECSPRO-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N	Dipeptides	159.522732
Glutamyl-glutamic acid|C01425	297.070451	-1	[M+Na-2H]-	KOSRFJWDECSPRO-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N	Dipeptides	159.7718349
Glutamyl-glutamic acid|C01425	321.093951	-1	[M+HCOO]-	KOSRFJWDECSPRO-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N	Dipeptides	160.1520119
Loganin|C01433	389.1452972	-1	[M-H]-	AMBQHHVBBHTQBF-UOUCRYGSSA-N	C17H26O10	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Iridoid O-glycosides	189.1535583
Loganin|C01433	411.1272972	-1	[M+Na-2H]-	AMBQHHVBBHTQBF-UOUCRYGSSA-N	C17H26O10	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Iridoid O-glycosides	189.2425459
Loganin|C01433	435.1507972	-1	[M+HCOO]-	AMBQHHVBBHTQBF-UOUCRYGSSA-N	C17H26O10	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Iridoid O-glycosides	189.4815051
Neamine|C01441	321.1779348	-1	[M-H]-	SYJXFKPQNSDJLI-HKEUSBCWSA-N	C12H26N4O6	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N	Aminocyclitol glycosides	174.218562
Neamine|C01441	343.1599348	-1	[M+Na-2H]-	SYJXFKPQNSDJLI-HKEUSBCWSA-N	C12H26N4O6	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N	Aminocyclitol glycosides	173.4566275
Neamine|C01441	367.1834348	-1	[M+HCOO]-	SYJXFKPQNSDJLI-HKEUSBCWSA-N	C12H26N4O6	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N	Aminocyclitol glycosides	172.7530679
Ouabain|C01443	583.2759772	-1	[M-H]-	LPMXVESGRSUGHW-HBYQJFLCSA-N	C29H44O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	Cardenolide glycosides and derivatives	228.1576093
Ouabain|C01443	605.2579772	-1	[M+Na-2H]-	LPMXVESGRSUGHW-HBYQJFLCSA-N	C29H44O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	Cardenolide glycosides and derivatives	230.5023279
Ouabain|C01443	629.2814772	-1	[M+HCOO]-	LPMXVESGRSUGHW-HBYQJFLCSA-N	C29H44O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	Cardenolide glycosides and derivatives	233.2238539
Oxamate|C01444	88.00399298	-1	[M-H]-	SOWBFZRMHSNYGE-UHFFFAOYSA-N	C2H3NO3	C(=O)(C(=O)O)N	Alpha amino acids and derivatives	120.2830421
Oxamate|C01444	109.985993	-1	[M+Na-2H]-	SOWBFZRMHSNYGE-UHFFFAOYSA-N	C2H3NO3	C(=O)(C(=O)O)N	Alpha amino acids and derivatives	124.9182755
Oxamate|C01444	134.009493	-1	[M+HCOO]-	SOWBFZRMHSNYGE-UHFFFAOYSA-N	C2H3NO3	C(=O)(C(=O)O)N	Alpha amino acids and derivatives	130.0089024
Questin|C01448	283.0611736	-1	[M-H]-	UUNPIWCQMVNINR-UHFFFAOYSA-N	C16H12O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)O)O	Hydroxyanthraquinones	166.8665335
Questin|C01448	305.0431736	-1	[M+Na-2H]-	UUNPIWCQMVNINR-UHFFFAOYSA-N	C16H12O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)O)O	Hydroxyanthraquinones	166.2048962
Questin|C01448	329.0666736	-1	[M+HCOO]-	UUNPIWCQMVNINR-UHFFFAOYSA-N	C16H12O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)O)O	Hydroxyanthraquinones	165.6047124
Queuine|C01449	276.1101895	-1	[M-H]-	WYROLENTHWJFLR-ACLDMZEESA-N	C12H15N5O3	C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)N=C(N3)N)O)O	Pyrrolo[2,3-d]pyrimidines	164.0056902
Queuine|C01449	298.0921895	-1	[M+Na-2H]-	WYROLENTHWJFLR-ACLDMZEESA-N	C12H15N5O3	C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)N=C(N3)N)O)O	Pyrrolo[2,3-d]pyrimidines	163.6411816
Queuine|C01449	322.1156895	-1	[M+HCOO]-	WYROLENTHWJFLR-ACLDMZEESA-N	C12H15N5O3	C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)N=C(N3)N)O)O	Pyrrolo[2,3-d]pyrimidines	163.3541345
Salicin|C01451	285.0979531	-1	[M-H]-	NGFMICBWJRZIBI-UJPOAAIJSA-N	C13H18O7	C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	163.5496277
Salicin|C01451	307.0799531	-1	[M+Na-2H]-	NGFMICBWJRZIBI-UJPOAAIJSA-N	C13H18O7	C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	163.5194459
Salicin|C01451	331.1034531	-1	[M+HCOO]-	NGFMICBWJRZIBI-UJPOAAIJSA-N	C13H18O7	C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	163.6020201
Sorbose|C01452	179.0560882	-1	[M-H]-	BJHIKXHVCXFQLS-PYWDMBMJSA-N	C6H12O6	C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O	Monosaccharides	131.0024774
Sorbose|C01452	201.0380882	-1	[M+Na-2H]-	BJHIKXHVCXFQLS-PYWDMBMJSA-N	C6H12O6	C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O	Monosaccharides	132.3617727
Sorbose|C01452	225.0615882	-1	[M+HCOO]-	BJHIKXHVCXFQLS-PYWDMBMJSA-N	C6H12O6	C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O	Monosaccharides	133.92228
Tacrine|C01453	197.1083986	-1	[M-H]-	YLJREFDVOIBQDA-UHFFFAOYSA-N	C13H14N2	C1CCC2=NC3=CC=CC=C3C(=C2C1)N	Acridines	151.1150867
Tacrine|C01453	219.0903986	-1	[M+Na-2H]-	YLJREFDVOIBQDA-UHFFFAOYSA-N	C13H14N2	C1CCC2=NC3=CC=CC=C3C(=C2C1)N	Acridines	151.0238157
Tacrine|C01453	243.1138986	-1	[M+HCOO]-	YLJREFDVOIBQDA-UHFFFAOYSA-N	C13H14N2	C1CCC2=NC3=CC=CC=C3C(=C2C1)N	Acridines	151.025287
Toluate|C01454	135.0451296	-1	[M-H]-	LPNBBFKOUUSUDB-UHFFFAOYSA-N	C8H8O2	CC1=CC=C(C=C1)C(=O)O	Benzoic acids	125.0111124
Toluate|C01454	157.0271296	-1	[M+Na-2H]-	LPNBBFKOUUSUDB-UHFFFAOYSA-N	C8H8O2	CC1=CC=C(C=C1)C(=O)O	Benzoic acids	126.6023742
Toluate|C01454	181.0506296	-1	[M+HCOO]-	LPNBBFKOUUSUDB-UHFFFAOYSA-N	C8H8O2	CC1=CC=C(C=C1)C(=O)O	Benzoic acids	128.4062896
Toluene|C01455	91.05530032	-1	[M-H]-	YXFVVABEGXRONW-UHFFFAOYSA-N	C7H8	CC1=CC=CC=C1	Toluenes	114.6338723
Toluene|C01455	113.0373003	-1	[M+Na-2H]-	YXFVVABEGXRONW-UHFFFAOYSA-N	C7H8	CC1=CC=CC=C1	Toluenes	117.6360566
Toluene|C01455	137.0608003	-1	[M+HCOO]-	YXFVVABEGXRONW-UHFFFAOYSA-N	C7H8	CC1=CC=CC=C1	Toluenes	120.9638136
Tropate|C01456	165.0556943	-1	[M-H]-	JACRWUWPXAESPB-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C=C1)C(CO)C(=O)O	Beta hydroxy acids and derivatives	133.3640265
Tropate|C01456	187.0376943	-1	[M+Na-2H]-	JACRWUWPXAESPB-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C=C1)C(CO)C(=O)O	Beta hydroxy acids and derivatives	134.4283059
Tropate|C01456	211.0611943	-1	[M+HCOO]-	JACRWUWPXAESPB-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C=C1)C(CO)C(=O)O	Beta hydroxy acids and derivatives	135.6662098
Tylosin|C01457	914.5118506	-1	[M-H]-	WBPYTXDJUQJLPQ-VMXQISHHSA-N	C46H77NO17	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC	Aminoglycosides	276.8314419
Tylosin|C01457	936.4938506	-1	[M+Na-2H]-	WBPYTXDJUQJLPQ-VMXQISHHSA-N	C46H77NO17	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC	Aminoglycosides	283.8900328
Tylosin|C01457	960.5173506	-1	[M+HCOO]-	WBPYTXDJUQJLPQ-VMXQISHHSA-N	C46H77NO17	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC	Aminoglycosides	291.6228293
Tyr-OEt|C01458	208.0978935	-1	[M-H]-	SBBWEQLNKVHYCX-JTQLQIEISA-N	C11H15NO3	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	149.6227971
Tyr-OEt|C01458	230.0798935	-1	[M+Na-2H]-	SBBWEQLNKVHYCX-JTQLQIEISA-N	C11H15NO3	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	150.2707921
Tyr-OEt|C01458	254.1033935	-1	[M+HCOO]-	SBBWEQLNKVHYCX-JTQLQIEISA-N	C11H15NO3	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	151.0777966
Vitexin|C01460	431.098347	-1	[M-H]-	SGEWCQFRYRRZDC-VPRICQMDSA-N	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Flavonoid 8-C-glycosides	202.3436012
Vitexin|C01460	453.080347	-1	[M+Na-2H]-	SGEWCQFRYRRZDC-VPRICQMDSA-N	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Flavonoid 8-C-glycosides	202.8953819
Vitexin|C01460	477.103847	-1	[M+HCOO]-	SGEWCQFRYRRZDC-VPRICQMDSA-N	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Flavonoid 8-C-glycosides	203.6617661
Xanthan|C01464	181.065865	-1	[M-H]-	GJCOSYZMQJWQCA-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2OC3=CC=CC=C31	Xanthenes	139.6389188
Xanthan|C01464	203.047865	-1	[M+Na-2H]-	GJCOSYZMQJWQCA-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2OC3=CC=CC=C31	Xanthenes	139.1898336
Xanthan|C01464	227.071365	-1	[M+HCOO]-	GJCOSYZMQJWQCA-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2OC3=CC=CC=C31	Xanthenes	138.7924922
3-Cresol|C01467	107.0502149	-1	[M-H]-	RLSSMJSEOOYNOY-UHFFFAOYSA-N	C7H8O	CC1=CC(=CC=C1)O	Meta cresols	117.3476612
3-Cresol|C01467	129.0322149	-1	[M+Na-2H]-	RLSSMJSEOOYNOY-UHFFFAOYSA-N	C7H8O	CC1=CC(=CC=C1)O	Meta cresols	119.839427
3-Cresol|C01467	153.0557149	-1	[M+HCOO]-	RLSSMJSEOOYNOY-UHFFFAOYSA-N	C7H8O	CC1=CC(=CC=C1)O	Meta cresols	122.6137457
4-Cresol|C01468	107.0502149	-1	[M-H]-	IWDCLRJOBJJRNH-UHFFFAOYSA-N	C7H8O	CC1=CC=C(C=C1)O	Para cresols	118.7229137
4-Cresol|C01468	129.0322149	-1	[M+Na-2H]-	IWDCLRJOBJJRNH-UHFFFAOYSA-N	C7H8O	CC1=CC=C(C=C1)O	Para cresols	121.2033809
4-Cresol|C01468	153.0557149	-1	[M+HCOO]-	IWDCLRJOBJJRNH-UHFFFAOYSA-N	C7H8O	CC1=CC=C(C=C1)O	Para cresols	123.9666443
Acacetin|C01470	283.0611736	-1	[M-H]-	DANYIYRPLHHOCZ-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	4'-O-methylated flavonoids	166.0181531
Acacetin|C01470	305.0431736	-1	[M+Na-2H]-	DANYIYRPLHHOCZ-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	4'-O-methylated flavonoids	165.3155278
Acacetin|C01470	329.0666736	-1	[M+HCOO]-	DANYIYRPLHHOCZ-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	4'-O-methylated flavonoids	164.6774595
Alizarin|C01474	239.0349588	-1	[M-H]-	RGCKGOZRHPZPFP-UHFFFAOYSA-N	C14H8O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O	Hydroxyanthraquinones	153.4358249
Alizarin|C01474	261.0169588	-1	[M+Na-2H]-	RGCKGOZRHPZPFP-UHFFFAOYSA-N	C14H8O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O	Hydroxyanthraquinones	152.7039658
Alizarin|C01474	285.0404588	-1	[M+HCOO]-	RGCKGOZRHPZPFP-UHFFFAOYSA-N	C14H8O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O	Hydroxyanthraquinones	152.0102334
Apigenin|C01477	269.0455235	-1	[M-H]-	KZNIFHPLKGYRTM-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	Flavones	160.6521993
Apigenin|C01477	291.0275235	-1	[M+Na-2H]-	KZNIFHPLKGYRTM-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	Flavones	159.8890878
Apigenin|C01477	315.0510235	-1	[M+HCOO]-	KZNIFHPLKGYRTM-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	Flavones	159.1790561
Arsenic acid|C01478	140.9174301	-1	[M-H]-	DJHGAFSJWGLOIV-UHFFFAOYSA-N	AsH3O4	O[As](=O)(O)O	NA	150.823249
Arsenic acid|C01478	162.8994301	-1	[M+Na-2H]-	DJHGAFSJWGLOIV-UHFFFAOYSA-N	AsH3O4	O[As](=O)(O)O	NA	156.3560523
Arsenic acid|C01478	186.9229301	-1	[M+HCOO]-	DJHGAFSJWGLOIV-UHFFFAOYSA-N	AsH3O4	O[As](=O)(O)O	NA	162.4167418
Atropine|C01479	288.1604938	-1	[M-H]-	RKUNBYITZUJHSG-PJPHBNEVSA-N	C17H23NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	172.0106154
Atropine|C01479	310.1424938	-1	[M+Na-2H]-	RKUNBYITZUJHSG-PJPHBNEVSA-N	C17H23NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	172.0412318
Atropine|C01479	334.1659938	-1	[M+HCOO]-	RKUNBYITZUJHSG-PJPHBNEVSA-N	C17H23NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	172.2000327
Chalcone|C01484	207.0815151	-1	[M-H]-	DQFBYFPFKXHELB-VAWYXSNFSA-N	C15H12O	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2	Retrochalcones	148.1626692
Chalcone|C01484	229.0635151	-1	[M+Na-2H]-	DQFBYFPFKXHELB-VAWYXSNFSA-N	C15H12O	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2	Retrochalcones	147.8411265
Chalcone|C01484	253.0870151	-1	[M+HCOO]-	DQFBYFPFKXHELB-VAWYXSNFSA-N	C15H12O	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2	Retrochalcones	147.5995986
Chloric acid|C01485	82.95412158	-1	[M-H]-	XTEGARKTQYYJKE-UHFFFAOYSA-N	ClHO3	OCl(=O)=O	Non-metal chlorates	147.1873172
Chloric acid|C01485	104.9361216	-1	[M+Na-2H]-	XTEGARKTQYYJKE-UHFFFAOYSA-N	ClHO3	OCl(=O)=O	Non-metal chlorates	154.0090331
Chloric acid|C01485	128.9596216	-1	[M+HCOO]-	XTEGARKTQYYJKE-UHFFFAOYSA-N	ClHO3	OCl(=O)=O	Non-metal chlorates	161.4687265
Chlorous acid|C01486	66.95920696	-1	[M-H]-	QBWCMBCROVPCKQ-UHFFFAOYSA-N	ClHO2	OCl=O	Non-metal chlorites	174.3180188
Chlorous acid|C01486	88.94120696	-1	[M+Na-2H]-	QBWCMBCROVPCKQ-UHFFFAOYSA-N	ClHO2	OCl=O	Non-metal chlorites	182.7171225
Chlorous acid|C01486	112.964707	-1	[M+HCOO]-	QBWCMBCROVPCKQ-UHFFFAOYSA-N	ClHO2	OCl=O	Non-metal chlorites	191.8899338
D-Apiose|C01488	149.0455235	-1	[M-H]-	AVGPOAXYRRIZMM-BYPYZUCNSA-N	C5H10O5	C(C(CO)([C@H](C=O)O)O)O	Monosaccharides	123.9416466
D-Apiose|C01488	171.0275235	-1	[M+Na-2H]-	AVGPOAXYRRIZMM-BYPYZUCNSA-N	C5H10O5	C(C(CO)([C@H](C=O)O)O)O	Monosaccharides	126.1234016
D-Apiose|C01488	195.0510235	-1	[M+HCOO]-	AVGPOAXYRRIZMM-BYPYZUCNSA-N	C5H10O5	C(C(CO)([C@H](C=O)O)O)O	Monosaccharides	128.5648927
Ferulate|C01494	193.0506089	-1	[M-H]-	KSEBMYQBYZTDHS-HWKANZROSA-N	C10H10O4	COC1=C(C=CC(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	140.2856104
Ferulate|C01494	215.0326089	-1	[M+Na-2H]-	KSEBMYQBYZTDHS-HWKANZROSA-N	C10H10O4	COC1=C(C=CC(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	140.8651895
Ferulate|C01494	239.0561089	-1	[M+HCOO]-	KSEBMYQBYZTDHS-HWKANZROSA-N	C10H10O4	COC1=C(C=CC(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	141.5867147
Flavonol|C01495	237.0556943	-1	[M-H]-	HVQAJTFOCKOKIN-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O	Flavonols	154.0650961
Flavonol|C01495	259.0376943	-1	[M+Na-2H]-	HVQAJTFOCKOKIN-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O	Flavonols	153.271612
Flavonol|C01495	283.0611943	-1	[M+HCOO]-	HVQAJTFOCKOKIN-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O	Flavonols	152.5202206
Geranial|C01499	151.1128153	-1	[M-H]-	WTEVQBCEXWBHNA-JXMROGBWSA-N	C10H16O	CC(=CCC/C(=C/C=O)/C)C	Acyclic monoterpenoids	135.7027516
Geranial|C01499	173.0948153	-1	[M+Na-2H]-	WTEVQBCEXWBHNA-JXMROGBWSA-N	C10H16O	CC(=CCC/C(=C/C=O)/C)C	Acyclic monoterpenoids	137.6103815
Geranial|C01499	197.1183153	-1	[M+HCOO]-	WTEVQBCEXWBHNA-JXMROGBWSA-N	C10H16O	CC(=CCC/C(=C/C=O)/C)C	Acyclic monoterpenoids	139.777089
Geraniol|C01500	153.1284653	-1	[M-H]-	GLZPCOQZEFWAFX-JXMROGBWSA-N	C10H18O	CC(=CCC/C(=C/CO)/C)C	Acyclic monoterpenoids	137.7259984
Geraniol|C01500	175.1104653	-1	[M+Na-2H]-	GLZPCOQZEFWAFX-JXMROGBWSA-N	C10H18O	CC(=CCC/C(=C/CO)/C)C	Acyclic monoterpenoids	139.7216413
Geraniol|C01500	199.1339653	-1	[M+HCOO]-	GLZPCOQZEFWAFX-JXMROGBWSA-N	C10H18O	CC(=CCC/C(=C/CO)/C)C	Acyclic monoterpenoids	141.9862006
o-Methoxyphenol|C01502	123.0451296	-1	[M-H]-	LHGVFZTZFXWLCP-UHFFFAOYSA-N	C7H8O2	COC1=CC=CC=C1O	Methoxyphenols	122.0878978
o-Methoxyphenol|C01502	145.0271296	-1	[M+Na-2H]-	LHGVFZTZFXWLCP-UHFFFAOYSA-N	C7H8O2	COC1=CC=CC=C1O	Methoxyphenols	124.1932085
o-Methoxyphenol|C01502	169.0506296	-1	[M+HCOO]-	LHGVFZTZFXWLCP-UHFFFAOYSA-N	C7H8O2	COC1=CC=CC=C1O	Methoxyphenols	126.5485741
Indanone|C01504	131.0502149	-1	[M-H]-	QNXSIUBBGPHDDE-UHFFFAOYSA-N	C9H8O	C1CC(=O)C2=CC=CC=C21	Indanones	125.8739099
Indanone|C01504	153.0322149	-1	[M+Na-2H]-	QNXSIUBBGPHDDE-UHFFFAOYSA-N	C9H8O	C1CC(=O)C2=CC=CC=C21	Indanones	127.036977
Indanone|C01504	177.0557149	-1	[M+HCOO]-	QNXSIUBBGPHDDE-UHFFFAOYSA-N	C9H8O	C1CC(=O)C2=CC=CC=C21	Indanones	128.3712745
Kallidin|C01505	1186.649062	-1	[M-H]-	FYSKZKQBTVLYEQ-FSLKYBNLSA-N	C56H85N17O12	C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	Polypeptides	361.0609865
Kallidin|C01505	1208.631062	-1	[M+Na-2H]-	FYSKZKQBTVLYEQ-FSLKYBNLSA-N	C56H85N17O12	C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	Polypeptides	366.5146528
Kallidin|C01505	1232.654562	-1	[M+HCOO]-	FYSKZKQBTVLYEQ-FSLKYBNLSA-N	C56H85N17O12	C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	Polypeptides	372.4402974
Loganate|C01512	375.1296472	-1	[M-H]-	JNNGEAWILNVFFD-CDJYTOATSA-N	C16H24O10	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Iridoid O-glycosides	184.6993793
Loganate|C01512	397.1116472	-1	[M+Na-2H]-	JNNGEAWILNVFFD-CDJYTOATSA-N	C16H24O10	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Iridoid O-glycosides	184.513492
Loganate|C01512	421.1351472	-1	[M+HCOO]-	JNNGEAWILNVFFD-CDJYTOATSA-N	C16H24O10	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Iridoid O-glycosides	184.4487629
Lupinate|C01513	305.1367386	-1	[M-H]-	LJJHXRRUVASJDX-YPNJUMGQSA-N	C13H18N6O3	C/C(=C\CNC1=NC=NC2=C1N=CN2C[C@H](C(=O)O)N)/CO	6-alkylaminopurines	171.570703
Lupinate|C01513	327.1187386	-1	[M+Na-2H]-	LJJHXRRUVASJDX-YPNJUMGQSA-N	C13H18N6O3	C/C(=C\CNC1=NC=NC2=C1N=CN2C[C@H](C(=O)O)N)/CO	6-alkylaminopurines	171.6098288
Lupinate|C01513	351.1422386	-1	[M+HCOO]-	LJJHXRRUVASJDX-YPNJUMGQSA-N	C13H18N6O3	C/C(=C\CNC1=NC=NC2=C1N=CN2C[C@H](C(=O)O)N)/CO	6-alkylaminopurines	171.7726983
Luteolin|C01514	285.0404381	-1	[M-H]-	IQPNAANSBPBGFQ-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavones	163.4002984
Luteolin|C01514	307.0224381	-1	[M+Na-2H]-	IQPNAANSBPBGFQ-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavones	162.6610446
Luteolin|C01514	331.0459381	-1	[M+HCOO]-	IQPNAANSBPBGFQ-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavones	161.9803174
Morphine|C01516	284.1291936	-1	[M-H]-	BQJCRHHNABKAKU-KBQPJGBKSA-N	C17H19NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O	Morphinans	173.5743782
Morphine|C01516	306.1111936	-1	[M+Na-2H]-	BQJCRHHNABKAKU-KBQPJGBKSA-N	C17H19NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O	Morphinans	172.9383793
Morphine|C01516	330.1346936	-1	[M+HCOO]-	BQJCRHHNABKAKU-KBQPJGBKSA-N	C17H19NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O	Morphinans	172.3689617
Naproxen|C01517	229.0869944	-1	[M-H]-	CMWTZPSULFXXJA-VIFPVBQESA-N	C14H14O3	C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	Naphthalenes	156.0058608
Naproxen|C01517	251.0689944	-1	[M+Na-2H]-	CMWTZPSULFXXJA-VIFPVBQESA-N	C14H14O3	C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	Naphthalenes	155.916742
Naproxen|C01517	275.0924944	-1	[M+HCOO]-	CMWTZPSULFXXJA-VIFPVBQESA-N	C14H14O3	C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	Naphthalenes	155.928168
Nigerose|C01518	341.1089117	-1	[M-H]-	QIGJYVCQYDKYDW-NSYYTRPSSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O	O-glycosyl compounds	174.3755353
Nigerose|C01518	363.0909117	-1	[M+Na-2H]-	QIGJYVCQYDKYDW-NSYYTRPSSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O	O-glycosyl compounds	173.9265279
Nigerose|C01518	387.1144117	-1	[M+HCOO]-	QIGJYVCQYDKYDW-NSYYTRPSSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O	O-glycosyl compounds	173.5647391
Pregnane|C01523	287.2744014	-1	[M-H]-	JWMFYGXQPXQEEM-NUNROCCHSA-N	C21H36	CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C	Pregnane steroids	183.7913201
Pregnane|C01523	309.2564014	-1	[M+Na-2H]-	JWMFYGXQPXQEEM-NUNROCCHSA-N	C21H36	CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C	Pregnane steroids	184.3174225
Pregnane|C01523	333.2799014	-1	[M+HCOO]-	JWMFYGXQPXQEEM-NUNROCCHSA-N	C21H36	CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C	Pregnane steroids	185.0375948
Ricinine|C01526	163.0512776	-1	[M-H]-	PETSAYFQSGAEQY-UHFFFAOYSA-N	C8H8N2O2	CN1C=CC(=C(C1=O)C#N)OC	3-pyridinecarbonitriles	132.610743
Ricinine|C01526	185.0332776	-1	[M+Na-2H]-	PETSAYFQSGAEQY-UHFFFAOYSA-N	C8H8N2O2	CN1C=CC(=C(C1=O)C#N)OC	3-pyridinecarbonitriles	133.7084046
Ricinine|C01526	209.0567776	-1	[M+HCOO]-	PETSAYFQSGAEQY-UHFFFAOYSA-N	C8H8N2O2	CN1C=CC(=C(C1=O)C#N)OC	3-pyridinecarbonitriles	134.9794473
Scopolin|C01527	353.0877823	-1	[M-H]-	SGTCGCCQZOUMJJ-YMILTQATSA-N	C16H18O9	COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Coumarin glycosides	178.9407179
Scopolin|C01527	375.0697823	-1	[M+Na-2H]-	SGTCGCCQZOUMJJ-YMILTQATSA-N	C16H18O9	COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Coumarin glycosides	178.7915451
Scopolin|C01527	399.0932823	-1	[M+HCOO]-	SGTCGCCQZOUMJJ-YMILTQATSA-N	C16H18O9	COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Coumarin glycosides	178.762935
Hydrogen selenide|C01528	80.92487138	-1	[M-H]-	SPVXKVOXSXTJOY-UHFFFAOYSA-N	H2Se	[SeH2]	NA	349.9355638
Hydrogen selenide|C01528	102.9068714	-1	[M+Na-2H]-	SPVXKVOXSXTJOY-UHFFFAOYSA-N	H2Se	[SeH2]	NA	362.2014342
Hydrogen selenide|C01528	126.9303714	-1	[M+HCOO]-	SPVXKVOXSXTJOY-UHFFFAOYSA-N	H2Se	[SeH2]	NA	375.5485407
Selenium|C01529	78.9092213	-1	[M-H]-	BUGBHKTXTAQXES-UHFFFAOYSA-N	Se	[Se]	NA	150.6019958
Selenium|C01529	100.8912213	-1	[M+Na-2H]-	BUGBHKTXTAQXES-UHFFFAOYSA-N	Se	[Se]	NA	162.4060754
Selenium|C01529	124.9147213	-1	[M+HCOO]-	BUGBHKTXTAQXES-UHFFFAOYSA-N	Se	[Se]	NA	175.2821304
Octadecanoic acid|C01530	283.2642307	-1	[M-H]-	QIQXTHQIDYTFRH-UHFFFAOYSA-N	C18H36O2	CCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	179.0165709
Octadecanoic acid|C01530	305.2462307	-1	[M+Na-2H]-	QIQXTHQIDYTFRH-UHFFFAOYSA-N	C18H36O2	CCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	180.2992861
Octadecanoic acid|C01530	329.2697307	-1	[M+HCOO]-	QIQXTHQIDYTFRH-UHFFFAOYSA-N	C18H36O2	CCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	181.8610191
Sulindac|C01531	355.0809438	-1	[M-H]-	MLKXDPUZXIRXEP-MFOYZWKCSA-N	C20H17FO3S	CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O	Indenes and isoindenes	183.4867899
Sulindac|C01531	377.0629438	-1	[M+Na-2H]-	MLKXDPUZXIRXEP-MFOYZWKCSA-N	C20H17FO3S	CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O	Indenes and isoindenes	183.078932
Sulindac|C01531	401.0864438	-1	[M+HCOO]-	MLKXDPUZXIRXEP-MFOYZWKCSA-N	C20H17FO3S	CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O	Indenes and isoindenes	182.7770995
Syringin|C01533	371.1347325	-1	[M-H]-	QJVXKWHHAMZTBY-GCPOEHJPSA-N	C17H24O9	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO	Phenolic glycosides	184.812774
Syringin|C01533	393.1167325	-1	[M+Na-2H]-	QJVXKWHHAMZTBY-GCPOEHJPSA-N	C17H24O9	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO	Phenolic glycosides	185.2810506
Syringin|C01533	417.1402325	-1	[M+HCOO]-	QJVXKWHHAMZTBY-GCPOEHJPSA-N	C17H24O9	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO	Phenolic glycosides	185.9329606
Urethane|C01537	88.04037852	-1	[M-H]-	JOYRKODLDBILNP-UHFFFAOYSA-N	C3H7NO2	CCOC(=O)N	Carboximidic acids and derivatives	126.2695386
Urethane|C01537	110.0223785	-1	[M+Na-2H]-	JOYRKODLDBILNP-UHFFFAOYSA-N	C3H7NO2	CCOC(=O)N	Carboximidic acids and derivatives	130.9991424
Urethane|C01537	134.0458785	-1	[M+HCOO]-	JOYRKODLDBILNP-UHFFFAOYSA-N	C3H7NO2	CCOC(=O)N	Carboximidic acids and derivatives	136.198053
Viomycin|C01540	684.3182849	-1	[M-H]-	GXFAIFRPOKBQRV-GHXCTMGLSA-N	C25H43N13O10	C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N	Hybrid peptides	200.575469
Viomycin|C01540	706.3002849	-1	[M+Na-2H]-	GXFAIFRPOKBQRV-GHXCTMGLSA-N	C25H43N13O10	C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N	Hybrid peptides	201.6039064
Viomycin|C01540	730.3237849	-1	[M+HCOO]-	GXFAIFRPOKBQRV-GHXCTMGLSA-N	C25H43N13O10	C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N	Hybrid peptides	202.9114813
Warfarin|C01541	307.0975591	-1	[M-H]-	PJVWKTKQMONHTI-UHFFFAOYSA-N	C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	4-hydroxycoumarins	176.3319533
Warfarin|C01541	329.0795591	-1	[M+Na-2H]-	PJVWKTKQMONHTI-UHFFFAOYSA-N	C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	4-hydroxycoumarins	175.7965665
Warfarin|C01541	353.1030591	-1	[M+HCOO]-	PJVWKTKQMONHTI-UHFFFAOYSA-N	C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	4-hydroxycoumarins	175.3479666
o-Cresol|C01542	107.0502149	-1	[M-H]-	QWVGKYWNOKOFNN-UHFFFAOYSA-N	C7H8O	CC1=CC=CC=C1O	Ortho cresols	117.3651445
o-Cresol|C01542	129.0322149	-1	[M+Na-2H]-	QWVGKYWNOKOFNN-UHFFFAOYSA-N	C7H8O	CC1=CC=CC=C1O	Ortho cresols	119.856237
o-Cresol|C01542	153.0557149	-1	[M+HCOO]-	QWVGKYWNOKOFNN-UHFFFAOYSA-N	C7H8O	CC1=CC=CC=C1O	Ortho cresols	122.6298227
1-Octanal|C01545	127.1128153	-1	[M-H]-	NUJGJRNETVAIRJ-UHFFFAOYSA-N	C8H16O	CCCCCCCC=O	Medium-chain aldehydes	135.2857962
1-Octanal|C01545	149.0948153	-1	[M+Na-2H]-	NUJGJRNETVAIRJ-UHFFFAOYSA-N	C8H16O	CCCCCCCC=O	Medium-chain aldehydes	137.9720018
1-Octanal|C01545	173.1183153	-1	[M+HCOO]-	NUJGJRNETVAIRJ-UHFFFAOYSA-N	C8H16O	CCCCCCCC=O	Medium-chain aldehydes	140.9800393
2-Furoate|C01546	111.008744	-1	[M-H]-	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	C5H4O3	C1=COC(=C1)C(=O)O	Furoic acids	116.5499457
2-Furoate|C01546	132.990744	-1	[M+Na-2H]-	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	C5H4O3	C1=COC(=C1)C(=O)O	Furoic acids	118.9896023
2-Furoate|C01546	157.014244	-1	[M+HCOO]-	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	C5H4O3	C1=COC(=C1)C(=O)O	Furoic acids	121.7033025
Agaritine|C01550	266.1146062	-1	[M-H]-	SRSPQXBFDCGXIZ-JTQLQIEISA-N	C12H17N3O4	C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	162.3756421
Agaritine|C01550	288.0966062	-1	[M+Na-2H]-	SRSPQXBFDCGXIZ-JTQLQIEISA-N	C12H17N3O4	C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	162.6680945
Agaritine|C01550	312.1201062	-1	[M+HCOO]-	SRSPQXBFDCGXIZ-JTQLQIEISA-N	C12H17N3O4	C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	163.0998213
Allantoin|C01551	157.0366901	-1	[M-H]-	POJWUDADGALRAB-UHFFFAOYSA-N	C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	Imidazoles	127.4549827
Allantoin|C01551	179.0186901	-1	[M+Na-2H]-	POJWUDADGALRAB-UHFFFAOYSA-N	C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	Imidazoles	128.8310548
Allantoin|C01551	203.0421901	-1	[M+HCOO]-	POJWUDADGALRAB-UHFFFAOYSA-N	C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	Imidazoles	130.3922676
Amastatin|C01552	473.2616645	-1	[M-H]-	QFAADIRHLBXJJS-ZAZJUGBXSA-N	C21H38N4O8	CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N	Hybrid peptides	209.9149884
Amastatin|C01552	495.2436645	-1	[M+Na-2H]-	QFAADIRHLBXJJS-ZAZJUGBXSA-N	C21H38N4O8	CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N	Hybrid peptides	211.8550161
Amastatin|C01552	519.2671645	-1	[M+HCOO]-	QFAADIRHLBXJJS-ZAZJUGBXSA-N	C21H38N4O8	CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N	Hybrid peptides	214.1232083
Amsacrine|C01553	392.1074126	-1	[M-H]-	XCPGHVQEEXUHNC-UHFFFAOYSA-N	C21H19N3O3S	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	Acridines	191.6151243
Amsacrine|C01553	414.0894126	-1	[M+Na-2H]-	XCPGHVQEEXUHNC-UHFFFAOYSA-N	C21H19N3O3S	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	Acridines	191.1123655
Amsacrine|C01553	438.1129126	-1	[M+HCOO]-	XCPGHVQEEXUHNC-UHFFFAOYSA-N	C21H19N3O3S	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	Acridines	190.7123902
5alpha-Androstane|C01554	259.2431013	-1	[M-H]-	QZLYKIGBANMMBK-UGCZWRCOSA-N	C19H32	C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C	Androstane steroids	175.5126386
5alpha-Androstane|C01554	281.2251013	-1	[M+Na-2H]-	QZLYKIGBANMMBK-UGCZWRCOSA-N	C19H32	C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C	Androstane steroids	175.7347731
5alpha-Androstane|C01554	305.2486013	-1	[M+HCOO]-	QZLYKIGBANMMBK-UGCZWRCOSA-N	C19H32	C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C	Androstane steroids	176.1085956
Apramycin|C01555	538.2729575	-1	[M-H]-	XZNUGFQTQHRASN-XQENGBIVSA-N	C21H41N5O11	CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O	Aminocyclitol glycosides	214.2209701
Apramycin|C01555	560.2549575	-1	[M+Na-2H]-	XZNUGFQTQHRASN-XQENGBIVSA-N	C21H41N5O11	CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O	Aminocyclitol glycosides	214.4825206
Apramycin|C01555	584.2784575	-1	[M+HCOO]-	XZNUGFQTQHRASN-XQENGBIVSA-N	C21H41N5O11	CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O	Aminocyclitol glycosides	214.9431859
Bergapten|C01557	215.0349588	-1	[M-H]-	BGEBZHIAGXMEMV-UHFFFAOYSA-N	C12H8O4	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3	5-methoxypsoralens	146.4222091
Bergapten|C01557	237.0169588	-1	[M+Na-2H]-	BGEBZHIAGXMEMV-UHFFFAOYSA-N	C12H8O4	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3	5-methoxypsoralens	145.8954826
Bergapten|C01557	261.0404588	-1	[M+HCOO]-	BGEBZHIAGXMEMV-UHFFFAOYSA-N	C12H8O4	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3	5-methoxypsoralens	145.4179728
Calcidiol|C01561	399.326831	-1	[M-H]-	JWUBBDSIWDLEOM-DTOXIADCSA-N	C27H44O2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	205.1515395
Calcidiol|C01561	421.308831	-1	[M+Na-2H]-	JWUBBDSIWDLEOM-DTOXIADCSA-N	C27H44O2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	207.1375874
Calcidiol|C01561	445.332331	-1	[M+HCOO]-	JWUBBDSIWDLEOM-DTOXIADCSA-N	C27H44O2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	209.4783234
Calycosin|C01562	283.0611736	-1	[M-H]-	ZZAJQOPSWWVMBI-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	3'-hydroxy,4'-methoxyisoflavonoids	166.8210396
Calycosin|C01562	305.0431736	-1	[M+Na-2H]-	ZZAJQOPSWWVMBI-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	3'-hydroxy,4'-methoxyisoflavonoids	166.1157864
Calycosin|C01562	329.0666736	-1	[M+HCOO]-	ZZAJQOPSWWVMBI-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	3'-hydroxy,4'-methoxyisoflavonoids	165.473571
Carbamate|C01563	60.00907836	-1	[M-H]-	KXDHJXZQYSOELW-UHFFFAOYSA-N	CH3NO2	C(=O)(N)O	Organic carbonic acids and derivatives	138.0909277
Carbamate|C01563	81.99107836	-1	[M+Na-2H]-	KXDHJXZQYSOELW-UHFFFAOYSA-N	CH3NO2	C(=O)(N)O	Organic carbonic acids and derivatives	144.9904226
Carbamate|C01563	106.0145784	-1	[M+HCOO]-	KXDHJXZQYSOELW-UHFFFAOYSA-N	CH3NO2	C(=O)(N)O	Organic carbonic acids and derivatives	152.5376203
Cetraxate|C01564	304.1554084	-1	[M-H]-	FHRSHSOEWXUORL-UHFFFAOYSA-N	C17H23NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O	Phenylpropanoic acids	175.0795479
Cetraxate|C01564	326.1374084	-1	[M+Na-2H]-	FHRSHSOEWXUORL-UHFFFAOYSA-N	C17H23NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O	Phenylpropanoic acids	175.3391056
Cetraxate|C01564	350.1609084	-1	[M+HCOO]-	FHRSHSOEWXUORL-UHFFFAOYSA-N	C17H23NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O	Phenylpropanoic acids	175.7560033
Cytomycin|C01567	404.168767	-1	[M-H]-	NXYZPLILSHUEBR-UHFFFAOYSA-N	C17H23N7O5	CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N	Pyrimidones	191.4520092
Cytomycin|C01567	426.150767	-1	[M+Na-2H]-	NXYZPLILSHUEBR-UHFFFAOYSA-N	C17H23N7O5	CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N	Pyrimidones	191.8049573
Cytomycin|C01567	450.174267	-1	[M+HCOO]-	NXYZPLILSHUEBR-UHFFFAOYSA-N	C17H23N7O5	CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N	Pyrimidones	192.3355129
D-Apiitol|C01569	151.0611736	-1	[M-H]-	SDXWEZQDLHNYFR-BYPYZUCNSA-N	C5H12O5	C([C@@H](C(CO)(CO)O)O)O	Sugar alcohols	125.1964599
D-Apiitol|C01569	173.0431736	-1	[M+Na-2H]-	SDXWEZQDLHNYFR-BYPYZUCNSA-N	C5H12O5	C([C@@H](C(CO)(CO)O)O)O	Sugar alcohols	127.4234596
D-Apiitol|C01569	197.0666736	-1	[M+HCOO]-	SDXWEZQDLHNYFR-BYPYZUCNSA-N	C5H12O5	C([C@@H](C(CO)(CO)O)O)O	Sugar alcohols	129.9159456
Decanoic acid|C01571	171.13903	-1	[M-H]-	GHVNFZFCNZKVNT-UHFFFAOYSA-N	C10H20O2	CCCCCCCCCC(=O)O	Medium-chain fatty acids	145.0604653
Decanoic acid|C01571	193.12103	-1	[M+Na-2H]-	GHVNFZFCNZKVNT-UHFFFAOYSA-N	C10H20O2	CCCCCCCCCC(=O)O	Medium-chain fatty acids	146.7204348
Decanoic acid|C01571	217.14453	-1	[M+HCOO]-	GHVNFZFCNZKVNT-UHFFFAOYSA-N	C10H20O2	CCCCCCCCCC(=O)O	Medium-chain fatty acids	148.6312071
Digallate|C01572	321.025182	-1	[M-H]-	COVFEVWNJUOYRL-UHFFFAOYSA-N	C14H10O9	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O	Depsides and depsidones	167.4348049
Digallate|C01572	343.007182	-1	[M+Na-2H]-	COVFEVWNJUOYRL-UHFFFAOYSA-N	C14H10O9	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O	Depsides and depsidones	166.9123491
Digallate|C01572	367.030682	-1	[M+HCOO]-	COVFEVWNJUOYRL-UHFFFAOYSA-N	C14H10O9	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O	Depsides and depsidones	166.459902
Ephedrine|C01575	164.1080642	-1	[M-H]-	KWGRBVOPPLSCSI-WPRPVWTQSA-N	C10H15NO	C[C@@H]([C@@H](C1=CC=CC=C1)O)NC	Phenylpropanes	139.1843746
Ephedrine|C01575	186.0900642	-1	[M+Na-2H]-	KWGRBVOPPLSCSI-WPRPVWTQSA-N	C10H15NO	C[C@@H]([C@@H](C1=CC=CC=C1)O)NC	Phenylpropanes	140.4442981
Ephedrine|C01575	210.1135642	-1	[M+HCOO]-	KWGRBVOPPLSCSI-WPRPVWTQSA-N	C10H15NO	C[C@@H]([C@@H](C1=CC=CC=C1)O)NC	Phenylpropanes	141.904534
Etoposide|C01576	587.1769913	-1	[M-H]-	VJJPUSNTGOMMGY-MRVIYFEKSA-N	C29H32O13	C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	Podophyllotoxins	222.450771
Etoposide|C01576	609.1589913	-1	[M+Na-2H]-	VJJPUSNTGOMMGY-MRVIYFEKSA-N	C29H32O13	C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	Podophyllotoxins	224.2812637
Etoposide|C01576	633.1824913	-1	[M+HCOO]-	VJJPUSNTGOMMGY-MRVIYFEKSA-N	C29H32O13	C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	Podophyllotoxins	226.4315099
Galactose|C01582	179.0560882	-1	[M-H]-	GZCGUPFRVQAUEE-KCDKBNATSA-N	C6H12O6	C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O	Hexoses	131.5444834
Galactose|C01582	201.0380882	-1	[M+Na-2H]-	GZCGUPFRVQAUEE-KCDKBNATSA-N	C6H12O6	C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O	Hexoses	132.9306012
Galactose|C01582	225.0615882	-1	[M+HCOO]-	GZCGUPFRVQAUEE-KCDKBNATSA-N	C6H12O6	C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O	Hexoses	134.5204067
Hexanoic acid|C01585	115.0764297	-1	[M-H]-	FUZZWVXGSFPDMH-UHFFFAOYSA-N	C6H12O2	CCCCCC(=O)O	Medium-chain fatty acids	129.6619388
Hexanoic acid|C01585	137.0584297	-1	[M+Na-2H]-	FUZZWVXGSFPDMH-UHFFFAOYSA-N	C6H12O2	CCCCCC(=O)O	Medium-chain fatty acids	132.871308
Hexanoic acid|C01585	161.0819297	-1	[M+HCOO]-	FUZZWVXGSFPDMH-UHFFFAOYSA-N	C6H12O2	CCCCCC(=O)O	Medium-chain fatty acids	136.4352171
Hippurate|C01586	178.0509432	-1	[M-H]-	QIAFMBKCNZACKA-UHFFFAOYSA-N	C9H9NO3	C1=CC=C(C=C1)C(=O)NCC(=O)O	Hippuric acids	137.7861442
Hippurate|C01586	200.0329432	-1	[M+Na-2H]-	QIAFMBKCNZACKA-UHFFFAOYSA-N	C9H9NO3	C1=CC=C(C=C1)C(=O)NCC(=O)O	Hippuric acids	138.6067689
Hippurate|C01586	224.0564432	-1	[M+HCOO]-	QIAFMBKCNZACKA-UHFFFAOYSA-N	C9H9NO3	C1=CC=C(C=C1)C(=O)NCC(=O)O	Hippuric acids	139.5818364
Ibuprofen|C01588	205.12338	-1	[M-H]-	HEFNNWSXXWATRW-UHFFFAOYSA-N	C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	Phenylpropanoic acids	151.5552982
Ibuprofen|C01588	227.10538	-1	[M+Na-2H]-	HEFNNWSXXWATRW-UHFFFAOYSA-N	C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	Phenylpropanoic acids	152.1952955
Ibuprofen|C01588	251.12888	-1	[M+HCOO]-	HEFNNWSXXWATRW-UHFFFAOYSA-N	C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	Phenylpropanoic acids	152.9997799
Imidazole|C01589	67.03014816	-1	[M-H]-	RAXXELZNTBOGNW-UHFFFAOYSA-N	C3H4N2	C1=CN=CN1	Imidazoles	115.7696325
Imidazole|C01589	89.01214816	-1	[M+Na-2H]-	RAXXELZNTBOGNW-UHFFFAOYSA-N	C3H4N2	C1=CN=CN1	Imidazoles	120.369204
Imidazole|C01589	113.0356482	-1	[M+HCOO]-	RAXXELZNTBOGNW-UHFFFAOYSA-N	C3H4N2	C1=CN=CN1	Imidazoles	125.4203371
Kievitone|C01590	355.1186885	-1	[M-H]-	MERHMOCEIBOOMA-UHFFFAOYSA-N	C20H20O6	CC(=CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)O)C	8-prenylated isoflavanones	187.0642736
Kievitone|C01590	377.1006885	-1	[M+Na-2H]-	MERHMOCEIBOOMA-UHFFFAOYSA-N	C20H20O6	CC(=CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)O)C	8-prenylated isoflavanones	186.9304233
Kievitone|C01590	401.1241885	-1	[M+HCOO]-	MERHMOCEIBOOMA-UHFFFAOYSA-N	C20H20O6	CC(=CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)O)C	8-prenylated isoflavanones	186.9374906
Leupeptin|C01591	425.288154	-1	[M-H]-	GDBQQVLCIARPGH-BSOSBYQFSA-N	C20H38N6O4	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	Dipeptides	200.6528268
Leupeptin|C01591	447.270154	-1	[M+Na-2H]-	GDBQQVLCIARPGH-BSOSBYQFSA-N	C20H38N6O4	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	Dipeptides	202.3126038
Leupeptin|C01591	471.293654	-1	[M+HCOO]-	GDBQQVLCIARPGH-BSOSBYQFSA-N	C20H38N6O4	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	Dipeptides	204.2716149
Licodione|C01592	271.0611736	-1	[M-H]-	QIEKMEBGIJSGGB-UHFFFAOYSA-N	C15H12O5	C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)O	Retro-dihydrochalcones	162.3224038
Licodione|C01592	293.0431736	-1	[M+Na-2H]-	QIEKMEBGIJSGGB-UHFFFAOYSA-N	C15H12O5	C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)O	Retro-dihydrochalcones	161.9813076
Licodione|C01592	317.0666736	-1	[M+HCOO]-	QIEKMEBGIJSGGB-UHFFFAOYSA-N	C15H12O5	C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)O	Retro-dihydrochalcones	161.7351252
Limonoate|C01593	505.2078976	-1	[M-H]-	WOJQWDNWUNSRTA-MSGMIQHVSA-N	C26H34O10	C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)O)CO)C)[C@H](C5=COC=C5)O	Limonoids	218.1189497
Limonoate|C01593	527.1898976	-1	[M+Na-2H]-	WOJQWDNWUNSRTA-MSGMIQHVSA-N	C26H34O10	C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)O)CO)C)[C@H](C5=COC=C5)O	Limonoids	219.6590701
Limonoate|C01593	551.2133976	-1	[M+HCOO]-	WOJQWDNWUNSRTA-MSGMIQHVSA-N	C26H34O10	C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)O)CO)C)[C@H](C5=COC=C5)O	Limonoids	221.5017092
Linamarin|C01594	246.0982874	-1	[M-H]-	QLTCHMYAEJEXBT-ZEBDFXRSSA-N	C10H17NO6	CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	154.5814231
Linamarin|C01594	268.0802874	-1	[M+Na-2H]-	QLTCHMYAEJEXBT-ZEBDFXRSSA-N	C10H17NO6	CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	155.0212827
Linamarin|C01594	292.1037874	-1	[M+HCOO]-	QLTCHMYAEJEXBT-ZEBDFXRSSA-N	C10H17NO6	CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	155.6048081
Linoleate|C01595	279.2329305	-1	[M-H]-	OYHQOLUKZRVURQ-HZJYTTRNSA-N	C18H32O2	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	178.4762236
Linoleate|C01595	301.2149305	-1	[M+Na-2H]-	OYHQOLUKZRVURQ-HZJYTTRNSA-N	C18H32O2	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	180.0606095
Linoleate|C01595	325.2384305	-1	[M+HCOO]-	OYHQOLUKZRVURQ-HZJYTTRNSA-N	C18H32O2	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	181.9493904
Maleamate|C01596	114.0196431	-1	[M-H]-	FSQQTNAZHBEJLS-UPHRSURJSA-N	C4H5NO3	C(=C\C(=O)O)\C(=O)N	Straight chain fatty acids	121.4309301
Maleamate|C01596	136.0016431	-1	[M+Na-2H]-	FSQQTNAZHBEJLS-UPHRSURJSA-N	C4H5NO3	C(=C\C(=O)O)\C(=O)N	Straight chain fatty acids	124.5803506
Maleamate|C01596	160.0251431	-1	[M+HCOO]-	FSQQTNAZHBEJLS-UPHRSURJSA-N	C4H5NO3	C(=C\C(=O)O)\C(=O)N	Straight chain fatty acids	128.0661844
Melatonin|C01598	231.1138779	-1	[M-H]-	DRLFMBDRBRZALE-UHFFFAOYSA-N	C13H16N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC	3-alkylindoles	157.8868527
Melatonin|C01598	253.0958779	-1	[M+Na-2H]-	DRLFMBDRBRZALE-UHFFFAOYSA-N	C13H16N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC	3-alkylindoles	158.0240138
Melatonin|C01598	277.1193779	-1	[M+HCOO]-	DRLFMBDRBRZALE-UHFFFAOYSA-N	C13H16N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC	3-alkylindoles	158.2820733
Nonanoic acid|C01601	157.12338	-1	[M-H]-	FBUKVWPVBMHYJY-UHFFFAOYSA-N	C9H18O2	CCCCCCCCC(=O)O	Medium-chain fatty acids	140.6580663
Nonanoic acid|C01601	179.10538	-1	[M+Na-2H]-	FBUKVWPVBMHYJY-UHFFFAOYSA-N	C9H18O2	CCCCCCCCC(=O)O	Medium-chain fatty acids	142.5877318
Nonanoic acid|C01601	203.12888	-1	[M+HCOO]-	FBUKVWPVBMHYJY-UHFFFAOYSA-N	C9H18O2	CCCCCCCCC(=O)O	Medium-chain fatty acids	144.7835539
Phlorizin|C01604	435.1296472	-1	[M-H]-	IOUVKUPGCMBWBT-QNDFHXLGSA-N	C21H24O10	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Flavonoid O-glycosides	198.0332588
Phlorizin|C01604	457.1116472	-1	[M+Na-2H]-	IOUVKUPGCMBWBT-QNDFHXLGSA-N	C21H24O10	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Flavonoid O-glycosides	198.737614
Phlorizin|C01604	481.1351472	-1	[M+HCOO]-	IOUVKUPGCMBWBT-QNDFHXLGSA-N	C21H24O10	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Flavonoid O-glycosides	199.6646589
Phthalate|C01606	165.0193087	-1	[M-H]-	XNGIFLGASWRNHJ-UHFFFAOYSA-N	C8H6O4	C1=CC=C(C(=C1)C(=O)O)C(=O)O	Benzoic acids	128.5326733
Phthalate|C01606	187.0013087	-1	[M+Na-2H]-	XNGIFLGASWRNHJ-UHFFFAOYSA-N	C8H6O4	C1=CC=C(C(=C1)C(=O)O)C(=O)O	Benzoic acids	129.495168
Phthalate|C01606	211.0248087	-1	[M+HCOO]-	XNGIFLGASWRNHJ-UHFFFAOYSA-N	C8H6O4	C1=CC=C(C(=C1)C(=O)O)C(=O)O	Benzoic acids	130.6147865
Phytanate|C01607	311.2955308	-1	[M-H]-	RLCKHJSFHOZMDR-UHFFFAOYSA-N	C20H40O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O	Acyclic diterpenoids	186.4131843
Phytanate|C01607	333.2775308	-1	[M+Na-2H]-	RLCKHJSFHOZMDR-UHFFFAOYSA-N	C20H40O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O	Acyclic diterpenoids	188.3755779
Phytanate|C01607	357.3010308	-1	[M+HCOO]-	RLCKHJSFHOZMDR-UHFFFAOYSA-N	C20H40O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O	Acyclic diterpenoids	190.6814666
Piroxicam|C01608	330.055377	-1	[M-H]-	QYSPLQLAKJAUJT-UHFFFAOYSA-N	C15H13N3O4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3	Benzothiazines	172.705158
Piroxicam|C01608	352.037377	-1	[M+Na-2H]-	QYSPLQLAKJAUJT-UHFFFAOYSA-N	C15H13N3O4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3	Benzothiazines	172.3528204
Piroxicam|C01608	376.060877	-1	[M+HCOO]-	QYSPLQLAKJAUJT-UHFFFAOYSA-N	C15H13N3O4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3	Benzothiazines	172.0953869
Puromycin|C01610	470.2157173	-1	[M-H]-	RXWNCPJZOCPEPQ-NVWDDTSBSA-N	C22H29N7O5	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O	Purine 3'-deoxyribonucleosides	205.891614
Puromycin|C01610	492.1977173	-1	[M+Na-2H]-	RXWNCPJZOCPEPQ-NVWDDTSBSA-N	C22H29N7O5	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O	Purine 3'-deoxyribonucleosides	207.0525319
Puromycin|C01610	516.2212173	-1	[M+HCOO]-	RXWNCPJZOCPEPQ-NVWDDTSBSA-N	C22H29N7O5	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O	Purine 3'-deoxyribonucleosides	208.4735156
Stachyose|C01613	665.2145587	-1	[M-H]-	UQZIYBXSHAGNOE-XNSRJBNMSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	226.6763869
Stachyose|C01613	687.1965587	-1	[M+Na-2H]-	UQZIYBXSHAGNOE-XNSRJBNMSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	227.9719764
Stachyose|C01613	711.2200587	-1	[M+HCOO]-	UQZIYBXSHAGNOE-XNSRJBNMSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	229.5520265
Tauropine|C01616	196.0284935	-1	[M-H]-	VHYQDLYSULDZSO-SCSAIBSYSA-N	C5H11NO5S	C[C@H](C(=O)O)NCCS(=O)(=O)O	Alanine and derivatives	137.0601245
Tauropine|C01616	218.0104935	-1	[M+Na-2H]-	VHYQDLYSULDZSO-SCSAIBSYSA-N	C5H11NO5S	C[C@H](C(=O)O)NCCS(=O)(=O)O	Alanine and derivatives	138.7369726
Tauropine|C01616	242.0339935	-1	[M+HCOO]-	VHYQDLYSULDZSO-SCSAIBSYSA-N	C5H11NO5S	C[C@H](C(=O)O)NCCS(=O)(=O)O	Alanine and derivatives	140.6386071
Taxifolin|C01617	303.0510028	-1	[M-H]-	CXQWRCVTCMQVQX-LSDHHAIUSA-N	C15H12O7	C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	Flavanonols	168.2785531
Taxifolin|C01617	325.0330028	-1	[M+Na-2H]-	CXQWRCVTCMQVQX-LSDHHAIUSA-N	C15H12O7	C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	Flavanonols	167.7643952
Taxifolin|C01617	349.0565028	-1	[M+HCOO]-	CXQWRCVTCMQVQX-LSDHHAIUSA-N	C15H12O7	C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	Flavanonols	167.3338309
Testolate|C01618	319.1914596	-1	[M-H]-	KMUJXIPRPXRPTP-DZBHQSCQSA-N	C19H28O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]([C@H]3CCC(=O)O)(C)O	Steroid acids	182.8994246
Testolate|C01618	341.1734596	-1	[M+Na-2H]-	KMUJXIPRPXRPTP-DZBHQSCQSA-N	C19H28O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]([C@H]3CCC(=O)O)(C)O	Steroid acids	183.2718481
Testolate|C01618	365.1969596	-1	[M+HCOO]-	KMUJXIPRPXRPTP-DZBHQSCQSA-N	C19H28O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]([C@H]3CCC(=O)O)(C)O	Steroid acids	183.8215069
Thiorphan|C01619	252.0699645	-1	[M-H]-	LJJKNPQAGWVLDQ-UHFFFAOYSA-N	C12H15NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O	N-acyl-alpha amino acids	157.683437
Thiorphan|C01619	274.0519645	-1	[M+Na-2H]-	LJJKNPQAGWVLDQ-UHFFFAOYSA-N	C12H15NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O	N-acyl-alpha amino acids	158.1284807
Thiorphan|C01619	298.0754645	-1	[M+HCOO]-	LJJKNPQAGWVLDQ-UHFFFAOYSA-N	C12H15NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O	N-acyl-alpha amino acids	158.7229213
Threonate|C01620	135.0298734	-1	[M-H]-	JPIJQSOTBSSVTP-STHAYSLISA-N	C4H8O5	C([C@@H]([C@H](C(=O)O)O)O)O	Sugar acids and derivatives	122.4326958
Threonate|C01620	157.0118734	-1	[M+Na-2H]-	JPIJQSOTBSSVTP-STHAYSLISA-N	C4H8O5	C([C@@H]([C@H](C(=O)O)O)O)O	Sugar acids and derivatives	125.0670866
Threonate|C01620	181.0353734	-1	[M+HCOO]-	JPIJQSOTBSSVTP-STHAYSLISA-N	C4H8O5	C([C@@H]([C@H](C(=O)O)O)O)O	Sugar acids and derivatives	127.9969995
Tolrestat|C01621	356.0573491	-1	[M-H]-	LUBHDINQXIHVLS-UHFFFAOYSA-N	C16H14F3NO3S	CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC	Naphthalenes	176.939564
Tolrestat|C01621	378.0393491	-1	[M+Na-2H]-	LUBHDINQXIHVLS-UHFFFAOYSA-N	C16H14F3NO3S	CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC	Naphthalenes	176.5944843
Tolrestat|C01621	402.0628491	-1	[M+HCOO]-	LUBHDINQXIHVLS-UHFFFAOYSA-N	C16H14F3NO3S	CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC	Naphthalenes	176.3464219
UDP-apiose|C01623	535.0371561	-1	[M-H]-	SYVORCSTSYHSPN-UXAZDEAISA-N	C14H22N2O16P2	C1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O	Pyrimidine ribonucleoside diphosphates	201.2286887
UDP-apiose|C01623	557.0191561	-1	[M+Na-2H]-	SYVORCSTSYHSPN-UXAZDEAISA-N	C14H22N2O16P2	C1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O	Pyrimidine ribonucleoside diphosphates	201.949458
UDP-apiose|C01623	581.0426561	-1	[M+HCOO]-	SYVORCSTSYHSPN-UXAZDEAISA-N	C14H22N2O16P2	C1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O	Pyrimidine ribonucleoside diphosphates	202.8842266
Vermelone|C01624	177.0556943	-1	[M-H]-	AQTKGZASUQVMEJ-UHFFFAOYSA-N	C10H10O3	C1C(CC(=O)C2=C1C=CC=C2O)O	Tetralins	137.7173761
Vermelone|C01624	199.0376943	-1	[M+Na-2H]-	AQTKGZASUQVMEJ-UHFFFAOYSA-N	C10H10O3	C1C(CC(=O)C2=C1C=CC=C2O)O	Tetralins	138.1739608
Vermelone|C01624	223.0611943	-1	[M+HCOO]-	AQTKGZASUQVMEJ-UHFFFAOYSA-N	C10H10O3	C1C(CC(=O)C2=C1C=CC=C2O)O	Tetralins	138.7536918
Vicianose|C01625	311.098347	-1	[M-H]-	QYNRIDLOTGRNML-ULAALWPKSA-N	C11H20O10	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O	O-glycosyl compounds	168.6632445
Vicianose|C01625	333.080347	-1	[M+Na-2H]-	QYNRIDLOTGRNML-ULAALWPKSA-N	C11H20O10	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O	O-glycosyl compounds	168.3199081
Vicianose|C01625	357.103847	-1	[M+HCOO]-	QYNRIDLOTGRNML-ULAALWPKSA-N	C11H20O10	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O	O-glycosyl compounds	168.0672571
Vindoline|C01626	455.218737	-1	[M-H]-	CXBGOBGJHGGWIE-MXXIQHGTSA-N	C25H32N2O6	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H](C([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	Plumeran-type alkaloids	210.9787391
Vindoline|C01626	477.200737	-1	[M+Na-2H]-	CXBGOBGJHGGWIE-MXXIQHGTSA-N	C25H32N2O6	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H](C([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	Plumeran-type alkaloids	211.9614588
Vindoline|C01626	501.224237	-1	[M+HCOO]-	CXBGOBGJHGGWIE-MXXIQHGTSA-N	C25H32N2O6	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H](C([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	Plumeran-type alkaloids	213.191824
Xylobiose|C01630	281.0877823	-1	[M-H]-	LGQKSQQRKHFMLI-WSNPFVOISA-N	C10H18O9	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O	O-glycosyl compounds	161.3861511
Xylobiose|C01630	303.0697823	-1	[M+Na-2H]-	LGQKSQQRKHFMLI-WSNPFVOISA-N	C10H18O9	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O	O-glycosyl compounds	161.1478783
Xylobiose|C01630	327.0932823	-1	[M+HCOO]-	LGQKSQQRKHFMLI-WSNPFVOISA-N	C10H18O9	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O	O-glycosyl compounds	160.998624
N-Carbobenzoxyglycylproline|C01632	305.1142718	-1	[M-H]-	ZTUKZKYDJMGJDC-LBPRGKRZSA-N	C15H18N2O5	C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O	Dipeptides	171.0295128
N-Carbobenzoxyglycylproline|C01632	327.0962718	-1	[M+Na-2H]-	ZTUKZKYDJMGJDC-LBPRGKRZSA-N	C15H18N2O5	C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O	Dipeptides	171.0397522
N-Carbobenzoxyglycylproline|C01632	351.1197718	-1	[M+HCOO]-	ZTUKZKYDJMGJDC-LBPRGKRZSA-N	C15H18N2O5	C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O	Dipeptides	171.1739733
1-Decanol|C01633	157.1597655	-1	[M-H]-	MWKFXSUHUHTGQN-UHFFFAOYSA-N	C10H22O	CCCCCCCCCCO	Fatty alcohols	143.1364103
1-Decanol|C01633	179.1417655	-1	[M+Na-2H]-	MWKFXSUHUHTGQN-UHFFFAOYSA-N	C10H22O	CCCCCCCCCCO	Fatty alcohols	145.0954327
1-Decanol|C01633	203.1652655	-1	[M+HCOO]-	MWKFXSUHUHTGQN-UHFFFAOYSA-N	C10H22O	CCCCCCCCCCO	Fatty alcohols	147.3302583
2-AminoAMP|C01655	345.071769	-1	[M-H]-	WCNLOVDQFDDWLB-QYYRPYCUSA-N	C10H15N6O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)N	Purine 2'-deoxyribonucleoside monophosphates	171.1177592
2-AminoAMP|C01655	367.053769	-1	[M+Na-2H]-	WCNLOVDQFDDWLB-QYYRPYCUSA-N	C10H15N6O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)N	Purine 2'-deoxyribonucleoside monophosphates	170.7138797
2-AminoAMP|C01655	391.077269	-1	[M+HCOO]-	WCNLOVDQFDDWLB-QYYRPYCUSA-N	C10H15N6O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)N	Purine 2'-deoxyribonucleoside monophosphates	170.3969611
Ac-Tyr-OEt|C01657	250.1084582	-1	[M-H]-	SKAWDTAMLOJQNK-LBPRGKRZSA-N	C13H17NO4	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C	Tyrosine and derivatives	159.8265957
Ac-Tyr-OEt|C01657	272.0904582	-1	[M+Na-2H]-	SKAWDTAMLOJQNK-LBPRGKRZSA-N	C13H17NO4	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C	Tyrosine and derivatives	160.2142519
Ac-Tyr-OEt|C01657	296.1139582	-1	[M+HCOO]-	SKAWDTAMLOJQNK-LBPRGKRZSA-N	C13H17NO4	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C	Tyrosine and derivatives	160.7491162
Acrylamide|C01659	70.02981382	-1	[M-H]-	HRPVXLWXLXDGHG-UHFFFAOYSA-N	C3H5NO	C=CC(=O)N	Carboximidic acids	128.6377515
Acrylamide|C01659	92.01181382	-1	[M+Na-2H]-	HRPVXLWXLXDGHG-UHFFFAOYSA-N	C3H5NO	C=CC(=O)N	Carboximidic acids	134.1994584
Acrylamide|C01659	116.0353138	-1	[M+HCOO]-	HRPVXLWXLXDGHG-UHFFFAOYSA-N	C3H5NO	C=CC(=O)N	Carboximidic acids	140.3004559
Doxorubicin|C01661	542.166761	-1	[M-H]-	AOJJSUZBOXZQNB-TZSSRYMLSA-N	C27H29NO11	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	Anthracyclines	222.0366153
Doxorubicin|C01661	564.148761	-1	[M+Na-2H]-	AOJJSUZBOXZQNB-TZSSRYMLSA-N	C27H29NO11	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	Anthracyclines	223.6166937
Doxorubicin|C01661	588.172261	-1	[M+HCOO]-	AOJJSUZBOXZQNB-TZSSRYMLSA-N	C27H29NO11	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	Anthracyclines	225.501595
Bz-Arg-OEt|C01670	305.1618907	-1	[M-H]-	YQDHCCVUYCIGSW-GFCCVEGCSA-N	C15H22N4O3	CCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1	Hippuric acids and derivatives	172.0914515
Bz-Arg-OEt|C01670	327.1438907	-1	[M+Na-2H]-	YQDHCCVUYCIGSW-GFCCVEGCSA-N	C15H22N4O3	CCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1	Hippuric acids and derivatives	172.5063295
Bz-Arg-OEt|C01670	351.1673907	-1	[M+HCOO]-	YQDHCCVUYCIGSW-GFCCVEGCSA-N	C15H22N4O3	CCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1	Hippuric acids and derivatives	173.083106
Cadaverine|C01672	101.1083986	-1	[M-H]-	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	C5H14N2	C(CCN)CCN	Monoalkylamines	125.9959547
Cadaverine|C01672	123.0903986	-1	[M+Na-2H]-	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	C5H14N2	C(CCN)CCN	Monoalkylamines	129.8243022
Cadaverine|C01672	147.1138986	-1	[M+HCOO]-	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	C5H14N2	C(CCN)CCN	Monoalkylamines	134.0583927
Calcitriol|C01673	415.3217456	-1	[M-H]-	GMRQFYUYWCNGIN-NKMMMXOESA-N	C27H44O3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	Vitamin D and derivatives	206.8751257
Calcitriol|C01673	437.3037456	-1	[M+Na-2H]-	GMRQFYUYWCNGIN-NKMMMXOESA-N	C27H44O3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	Vitamin D and derivatives	208.9818967
Calcitriol|C01673	461.3272456	-1	[M+HCOO]-	GMRQFYUYWCNGIN-NKMMMXOESA-N	C27H44O3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	Vitamin D and derivatives	211.4543203
Chitobiose|C01674	423.1620099	-1	[M-H]-	CDOJPCSDOXYJJF-CBTAGEKQSA-N	C16H28N2O11	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O	Acylaminosugars	196.2737513
Chitobiose|C01674	445.1440099	-1	[M+Na-2H]-	CDOJPCSDOXYJJF-CBTAGEKQSA-N	C16H28N2O11	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O	Acylaminosugars	196.2878596
Chitobiose|C01674	469.1675099	-1	[M+HCOO]-	CDOJPCSDOXYJJF-CBTAGEKQSA-N	C16H28N2O11	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O	Acylaminosugars	196.4492412
Cilastatin|C01675	357.1489431	-1	[M-H]-	DHSUYTOATWAVLW-WFVMDLQDSA-N	C16H26N2O5S	CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C	N-acyl-alpha amino acids	182.0313699
Cilastatin|C01675	379.1309431	-1	[M+Na-2H]-	DHSUYTOATWAVLW-WFVMDLQDSA-N	C16H26N2O5S	CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C	N-acyl-alpha amino acids	182.8842714
Cilastatin|C01675	403.1544431	-1	[M+HCOO]-	DHSUYTOATWAVLW-WFVMDLQDSA-N	C16H26N2O5S	CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C	N-acyl-alpha amino acids	183.9557401
Coformycin|C01677	283.1047697	-1	[M-H]-	YOOVTUPUBVHMPG-LODYRLCVSA-N	C11H16N4O5	C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O	Glycosylamines	163.730659
Coformycin|C01677	305.0867697	-1	[M+Na-2H]-	YOOVTUPUBVHMPG-LODYRLCVSA-N	C11H16N4O5	C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O	Glycosylamines	163.1667541
Coformycin|C01677	329.1102697	-1	[M+HCOO]-	YOOVTUPUBVHMPG-LODYRLCVSA-N	C11H16N4O5	C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O	Glycosylamines	162.6632135
Cysteamine|C01678	76.02262028	-1	[M-H]-	UFULAYFCSOUIOV-UHFFFAOYSA-N	C2H7NS	C(CS)N	Alkylthiols	151.9694446
Cysteamine|C01678	98.00462028	-1	[M+Na-2H]-	UFULAYFCSOUIOV-UHFFFAOYSA-N	C2H7NS	C(CS)N	Alkylthiols	158.7926182
Cysteamine|C01678	122.0281203	-1	[M+HCOO]-	UFULAYFCSOUIOV-UHFFFAOYSA-N	C2H7NS	C(CS)N	Alkylthiols	166.2640597
D-Fuconate|C01680	179.0560882	-1	[M-H]-	NBFWIISVIFCMDK-MGCNEYSASA-N	C6H12O6	C[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Medium-chain hydroxy acids and derivatives	131.9222069
D-Fuconate|C01680	201.0380882	-1	[M+Na-2H]-	NBFWIISVIFCMDK-MGCNEYSASA-N	C6H12O6	C[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Medium-chain hydroxy acids and derivatives	133.3952157
D-Fuconate|C01680	225.0615882	-1	[M+HCOO]-	NBFWIISVIFCMDK-MGCNEYSASA-N	C6H12O6	C[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Medium-chain hydroxy acids and derivatives	135.0791489
Nopaline|C01682	303.1309845	-1	[M-H]-	LMKYZBGVKHTLTN-NKWVEPMBSA-N	C11H20N4O6	C(C[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O)CN=C(N)N	Arginine and derivatives	168.3312423
Nopaline|C01682	325.1129845	-1	[M+Na-2H]-	LMKYZBGVKHTLTN-NKWVEPMBSA-N	C11H20N4O6	C(C[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O)CN=C(N)N	Arginine and derivatives	168.6261234
Nopaline|C01682	349.1364845	-1	[M+HCOO]-	LMKYZBGVKHTLTN-NKWVEPMBSA-N	C11H20N4O6	C(C[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O)CN=C(N)N	Arginine and derivatives	169.0663696
Ornaline|C01683	261.1091864	-1	[M-H]-	UXZAXFPFSQRZOZ-UHFFFAOYSA-N	C10H18N2O6	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN	Glutamic acid and derivatives	157.438125
Ornaline|C01683	283.0911864	-1	[M+Na-2H]-	UXZAXFPFSQRZOZ-UHFFFAOYSA-N	C10H18N2O6	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN	Glutamic acid and derivatives	157.8455714
Ornaline|C01683	307.1146864	-1	[M+HCOO]-	UXZAXFPFSQRZOZ-UHFFFAOYSA-N	C10H18N2O6	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN	Glutamic acid and derivatives	158.3956941
Tylosin B|C01687	770.4332063	-1	[M-H]-	QRPHLEPFYLNRDA-NLGRAQRVSA-N	C39H65NO14	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC	Aminoglycosides	261.3416726
Tylosin B|C01687	792.4152063	-1	[M+Na-2H]-	QRPHLEPFYLNRDA-NLGRAQRVSA-N	C39H65NO14	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC	Aminoglycosides	267.4259789
Tylosin B|C01687	816.4387063	-1	[M+HCOO]-	QRPHLEPFYLNRDA-NLGRAQRVSA-N	C39H65NO14	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC	Aminoglycosides	274.1661019
Destomysin|C01688	526.2253385	-1	[M-H]-	GRRNUXAQVGOGFE-SVNOMHMPSA-N	C20H37N3O13	CN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N	2-deoxystreptamine aminoglycosides	215.2534546
Destomysin|C01688	548.2073385	-1	[M+Na-2H]-	GRRNUXAQVGOGFE-SVNOMHMPSA-N	C20H37N3O13	CN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N	2-deoxystreptamine aminoglycosides	215.6047997
Destomysin|C01688	572.2308385	-1	[M+HCOO]-	GRRNUXAQVGOGFE-SVNOMHMPSA-N	C20H37N3O13	CN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N	2-deoxystreptamine aminoglycosides	216.1536281
Diclofenac|C01690	294.009384	-1	[M-H]-	DCOPUUMXTXDBNB-UHFFFAOYSA-N	C14H11Cl2NO2	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	Dichlorobenzenes	157.2742099
Diclofenac|C01690	315.991384	-1	[M+Na-2H]-	DCOPUUMXTXDBNB-UHFFFAOYSA-N	C14H11Cl2NO2	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	Dichlorobenzenes	156.665898
Diclofenac|C01690	340.014884	-1	[M+HCOO]-	DCOPUUMXTXDBNB-UHFFFAOYSA-N	C14H11Cl2NO2	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	Dichlorobenzenes	156.1136165
Diflunisal|C01691	249.0368506	-1	[M-H]-	HUPFGZXOMWLGNK-UHFFFAOYSA-N	C13H8F2O3	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	Biphenyls and derivatives	150.5765241
Diflunisal|C01691	271.0188506	-1	[M+Na-2H]-	HUPFGZXOMWLGNK-UHFFFAOYSA-N	C13H8F2O3	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	Biphenyls and derivatives	149.9923709
Diflunisal|C01691	295.0423506	-1	[M+HCOO]-	HUPFGZXOMWLGNK-UHFFFAOYSA-N	C13H8F2O3	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	Biphenyls and derivatives	149.46075
Disulfiram|C01692	295.0436328	-1	[M-H]-	AUZONCFQVSMFAP-UHFFFAOYSA-N	C10H20N2S4	CCN(CC)C(=S)SSC(=S)N(CC)CC	Thiuram disulfides	158.7910336
Disulfiram|C01692	317.0256328	-1	[M+Na-2H]-	AUZONCFQVSMFAP-UHFFFAOYSA-N	C10H20N2S4	CCN(CC)C(=S)SSC(=S)N(CC)CC	Thiuram disulfides	159.864304
Disulfiram|C01692	341.0491328	-1	[M+HCOO]-	AUZONCFQVSMFAP-UHFFFAOYSA-N	C10H20N2S4	CCN(CC)C(=S)SSC(=S)N(CC)CC	Thiuram disulfides	161.1374765
L-Dopachrome|C01693	192.0302078	-1	[M-H]-	VJNCICVKUHKIIV-LURJTMIESA-N	C9H7NO4	C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O	Alpha amino acids	138.6293328
L-Dopachrome|C01693	214.0122078	-1	[M+Na-2H]-	VJNCICVKUHKIIV-LURJTMIESA-N	C9H7NO4	C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O	Alpha amino acids	138.7511566
L-Dopachrome|C01693	238.0357078	-1	[M+HCOO]-	VJNCICVKUHKIIV-LURJTMIESA-N	C9H7NO4	C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O	Alpha amino acids	138.9703435
Ergosterol|C01694	395.3319164	-1	[M-H]-	DNVPQKQSNYMLRS-APGDWVJJSA-N	C28H44O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	206.0025062
Ergosterol|C01694	417.3139164	-1	[M+Na-2H]-	DNVPQKQSNYMLRS-APGDWVJJSA-N	C28H44O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	207.7407808
Ergosterol|C01694	441.3374164	-1	[M+HCOO]-	DNVPQKQSNYMLRS-APGDWVJJSA-N	C28H44O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	209.8103811
Gibberellin A3|C01699	345.1343386	-1	[M-H]-	IXORZMNAPKEEDV-QTWFBFKQSA-N	C19H22O6	CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	183.8102282
Gibberellin A3|C01699	367.1163386	-1	[M+Na-2H]-	IXORZMNAPKEEDV-QTWFBFKQSA-N	C19H22O6	CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	183.4253477
Gibberellin A3|C01699	391.1398386	-1	[M+HCOO]-	IXORZMNAPKEEDV-QTWFBFKQSA-N	C19H22O6	CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	183.1422326
Globomycin|C01700	654.4083289	-1	[M-H]-	VFGBXFZXJAWPOE-UHFFFAOYSA-N	C32H57N5O9	CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C	Cyclic depsipeptides	255.9313297
Globomycin|C01700	676.3903289	-1	[M+Na-2H]-	VFGBXFZXJAWPOE-UHFFFAOYSA-N	C32H57N5O9	CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C	Cyclic depsipeptides	259.7084735
Globomycin|C01700	700.4138289	-1	[M+HCOO]-	VFGBXFZXJAWPOE-UHFFFAOYSA-N	C32H57N5O9	CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C	Cyclic depsipeptides	263.9725749
(-)-Glyceollin I|C01701	337.1081238	-1	[M-H]-	YIFYYPKWOQSCRI-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	186.7319722
(-)-Glyceollin I|C01701	359.0901238	-1	[M+Na-2H]-	YIFYYPKWOQSCRI-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	186.2094683
(-)-Glyceollin I|C01701	383.1136238	-1	[M+HCOO]-	YIFYYPKWOQSCRI-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	185.7887878
Glyphosate|C01705	168.0067091	-1	[M-H]-	XDDAORKBJWWYJS-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)O)NCP(=O)(O)O	Alpha amino acids and derivatives	129.520422
Glyphosate|C01705	189.9887091	-1	[M+Na-2H]-	XDDAORKBJWWYJS-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)O)NCP(=O)(O)O	Alpha amino acids and derivatives	131.8391878
Glyphosate|C01705	214.0122091	-1	[M+HCOO]-	XDDAORKBJWWYJS-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)O)NCP(=O)(O)O	Alpha amino acids and derivatives	134.4266568
Hesperetin|C01709	301.0717383	-1	[M-H]-	AIONOLUJZLIMTK-AWEZNQCLSA-N	C16H14O6	COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O	4'-O-methylated flavonoids	171.1305627
Hesperetin|C01709	323.0537383	-1	[M+Na-2H]-	AIONOLUJZLIMTK-AWEZNQCLSA-N	C16H14O6	COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O	4'-O-methylated flavonoids	170.6652404
Hesperetin|C01709	347.0772383	-1	[M+HCOO]-	AIONOLUJZLIMTK-AWEZNQCLSA-N	C16H14O6	COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O	4'-O-methylated flavonoids	170.290651
Indan-1-ol|C01710	133.065865	-1	[M-H]-	YIAPLDFPUUJILH-UHFFFAOYSA-N	C9H10O	C1CC2=CC=CC=C2C1O	Indanes	128.1327169
Indan-1-ol|C01710	155.047865	-1	[M+Na-2H]-	YIAPLDFPUUJILH-UHFFFAOYSA-N	C9H10O	C1CC2=CC=CC=C2C1O	Indanes	129.3926335
Indan-1-ol|C01710	179.071365	-1	[M+HCOO]-	YIAPLDFPUUJILH-UHFFFAOYSA-N	C9H10O	C1CC2=CC=CC=C2C1O	Indanes	130.8345034
Inulobiose|C01711	341.1089117	-1	[M-H]-	WOHYVFWWTVNXTP-QPEGTHMASA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OCC2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	C-glycosyl compounds	175.401625
Inulobiose|C01711	363.0909117	-1	[M+Na-2H]-	WOHYVFWWTVNXTP-QPEGTHMASA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OCC2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	C-glycosyl compounds	174.96807
Inulobiose|C01711	387.1144117	-1	[M+HCOO]-	WOHYVFWWTVNXTP-QPEGTHMASA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OCC2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	C-glycosyl compounds	174.6241685
Isovitexin|C01714	431.098347	-1	[M-H]-	MYXNWGACZJSMBT-VJXVFPJBSA-N	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid C-glycosides	201.5149845
Isovitexin|C01714	453.080347	-1	[M+Na-2H]-	MYXNWGACZJSMBT-VJXVFPJBSA-N	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid C-glycosides	202.1593133
Isovitexin|C01714	477.103847	-1	[M+HCOO]-	MYXNWGACZJSMBT-VJXVFPJBSA-N	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid C-glycosides	203.0281916
Ketoprofen|C01716	253.0869944	-1	[M-H]-	DKYWVDODHFEZIM-UHFFFAOYSA-N	C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	Benzophenones	161.0190564
Ketoprofen|C01716	275.0689944	-1	[M+Na-2H]-	DKYWVDODHFEZIM-UHFFFAOYSA-N	C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	Benzophenones	160.6462631
Ketoprofen|C01716	299.0924944	-1	[M+HCOO]-	DKYWVDODHFEZIM-UHFFFAOYSA-N	C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	Benzophenones	160.3588973
4-Hydroxy-2-quinolinecarboxylic acid|C01717	188.0352931	-1	[M-H]-	HCZHHEIFKROPDY-UHFFFAOYSA-N	C10H7NO3	C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	137.578899
4-Hydroxy-2-quinolinecarboxylic acid|C01717	210.0172931	-1	[M+Na-2H]-	HCZHHEIFKROPDY-UHFFFAOYSA-N	C10H7NO3	C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	137.6278073
4-Hydroxy-2-quinolinecarboxylic acid|C01717	234.0407931	-1	[M+HCOO]-	HCZHHEIFKROPDY-UHFFFAOYSA-N	C10H7NO3	C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	137.7693528
Lanosterol|C01724	425.3788666	-1	[M-H]-	CAHGCLMLTWQZNJ-BQNIITSRSA-N	C30H50O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C	Triterpenoids	214.8327203
Lanosterol|C01724	447.3608666	-1	[M+Na-2H]-	CAHGCLMLTWQZNJ-BQNIITSRSA-N	C30H50O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C	Triterpenoids	216.9546681
Lanosterol|C01724	471.3843666	-1	[M+HCOO]-	CAHGCLMLTWQZNJ-BQNIITSRSA-N	C30H50O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C	Triterpenoids	219.4459123
Levanbiose|C01725	341.1089117	-1	[M-H]-	FEXBYMWJVRXRSN-TWOHWVPZSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O)O)O)O)O)O	C-glycosyl compounds	175.401625
Levanbiose|C01725	363.0909117	-1	[M+Na-2H]-	FEXBYMWJVRXRSN-TWOHWVPZSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O)O)O)O)O)O	C-glycosyl compounds	174.96807
Levanbiose|C01725	387.1144117	-1	[M+HCOO]-	FEXBYMWJVRXRSN-TWOHWVPZSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O)O)O)O)O)O	C-glycosyl compounds	174.6241685
D-Lombricine|C01726	269.065621	-1	[M-H]-	GSDBGCKBBJVPNC-SCSAIBSYSA-N	C6H15N4O6P	C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)N	L-alpha-amino acids	154.5979891
D-Lombricine|C01726	291.047621	-1	[M+Na-2H]-	GSDBGCKBBJVPNC-SCSAIBSYSA-N	C6H15N4O6P	C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)N	L-alpha-amino acids	155.3059045
D-Lombricine|C01726	315.071121	-1	[M+HCOO]-	GSDBGCKBBJVPNC-SCSAIBSYSA-N	C6H15N4O6P	C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)N	L-alpha-amino acids	156.1757472
Lumichrome|C01727	241.0730756	-1	[M-H]-	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	C12H10N4O2	CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3	Flavins	156.8720147
Lumichrome|C01727	263.0550756	-1	[M+Na-2H]-	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	C12H10N4O2	CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3	Flavins	156.2420126
Lumichrome|C01727	287.0785756	-1	[M+HCOO]-	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	C12H10N4O2	CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3	Flavins	155.6551383
(+)-Medicarpin|C01729	269.081909	-1	[M-H]-	NSRJSISNDPOJOP-CZUORRHYSA-N	C16H14O4	COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O	Pterocarpans	167.953834
(+)-Medicarpin|C01729	291.063909	-1	[M+Na-2H]-	NSRJSISNDPOJOP-CZUORRHYSA-N	C16H14O4	COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O	Pterocarpans	167.2246516
(+)-Medicarpin|C01729	315.087409	-1	[M+HCOO]-	NSRJSISNDPOJOP-CZUORRHYSA-N	C16H14O4	COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O	Pterocarpans	166.5543563
Mesaconate|C01732	129.0193087	-1	[M-H]-	HNEGQIOMVPPMNR-NSCUHMNNSA-N	C5H6O4	C/C(=C\C(=O)O)/C(=O)O	Methyl-branched fatty acids	123.7364894
Mesaconate|C01732	151.0013087	-1	[M+Na-2H]-	HNEGQIOMVPPMNR-NSCUHMNNSA-N	C5H6O4	C/C(=C\C(=O)O)/C(=O)O	Methyl-branched fatty acids	126.4086108
Mesaconate|C01732	175.0248087	-1	[M+HCOO]-	HNEGQIOMVPPMNR-NSCUHMNNSA-N	C5H6O4	C/C(=C\C(=O)O)/C(=O)O	Methyl-branched fatty acids	129.3789505
Morphinone|C01735	282.1135435	-1	[M-H]-	PFBSOANQDDTNGJ-YNHQPCIGSA-N	C17H17NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)C=C4	Morphinans	172.85742
Morphinone|C01735	304.0955435	-1	[M+Na-2H]-	PFBSOANQDDTNGJ-YNHQPCIGSA-N	C17H17NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)C=C4	Morphinans	172.1299948
Morphinone|C01735	328.1190435	-1	[M+HCOO]-	PFBSOANQDDTNGJ-YNHQPCIGSA-N	C17H17NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)C=C4	Morphinans	171.4592973
Nebularine|C01736	251.078555	-1	[M-H]-	MRWXACSTFXYYMV-FDDDBJFASA-N	C10H12N4O4	C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	156.1191248
Nebularine|C01736	273.060555	-1	[M+Na-2H]-	MRWXACSTFXYYMV-FDDDBJFASA-N	C10H12N4O4	C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	155.6829482
Nebularine|C01736	297.084055	-1	[M+HCOO]-	MRWXACSTFXYYMV-FDDDBJFASA-N	C10H12N4O4	C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	155.3095416
Neomycin B|C01737	613.3049859	-1	[M-H]-	PGBHMTALBVVCIT-VCIWKGPPSA-N	C23H46N6O13	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N	4,5-disubstituted 2-deoxystreptamines	207.1994736
Neomycin B|C01737	635.2869859	-1	[M+Na-2H]-	PGBHMTALBVVCIT-VCIWKGPPSA-N	C23H46N6O13	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N	4,5-disubstituted 2-deoxystreptamines	207.6316064
Neomycin B|C01737	659.3104859	-1	[M+HCOO]-	PGBHMTALBVVCIT-VCIWKGPPSA-N	C23H46N6O13	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N	4,5-disubstituted 2-deoxystreptamines	208.2863146
Nocardicin E|C01739	398.09935	-1	[M-H]-	KZFIBFQUCBWFAX-GOEBONIOSA-N	C19H17N3O7	C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=C3C=CC(=O)C=C3)NO	Oligopeptides	188.0225137
Nocardicin E|C01739	420.08135	-1	[M+Na-2H]-	KZFIBFQUCBWFAX-GOEBONIOSA-N	C19H17N3O7	C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=C3C=CC(=O)C=C3)NO	Oligopeptides	187.9935467
Nocardicin E|C01739	444.10485	-1	[M+HCOO]-	KZFIBFQUCBWFAX-GOEBONIOSA-N	C19H17N3O7	C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=C3C=CC(=O)C=C3)NO	Oligopeptides	188.104357
Octylamine|C01740	128.1444498	-1	[M-H]-	IOQPZZOEVPZRBK-UHFFFAOYSA-N	C8H19N	CCCCCCCCN	Monoalkylamines	135.0308701
Octylamine|C01740	150.1264498	-1	[M+Na-2H]-	IOQPZZOEVPZRBK-UHFFFAOYSA-N	C8H19N	CCCCCCCCN	Monoalkylamines	137.7416957
Octylamine|C01740	174.1499498	-1	[M+HCOO]-	IOQPZZOEVPZRBK-UHFFFAOYSA-N	C8H19N	CCCCCCCCN	Monoalkylamines	140.7790154
Palatinose|C01742	341.1089117	-1	[M-H]-	PVXPPJIGRGXGCY-TZLCEDOOSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O	O-glycosyl compounds	175.2062965
Palatinose|C01742	363.0909117	-1	[M+Na-2H]-	PVXPPJIGRGXGCY-TZLCEDOOSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O	O-glycosyl compounds	174.776207
Palatinose|C01742	387.1144117	-1	[M+HCOO]-	PVXPPJIGRGXGCY-TZLCEDOOSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O	O-glycosyl compounds	174.4360646
Paromamine|C01743	322.1619503	-1	[M-H]-	JGSMDVGTXBPWIM-HKEUSBCWSA-N	C12H25N3O7	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)N	Aminocyclitol glycosides	173.7357562
Paromamine|C01743	344.1439503	-1	[M+Na-2H]-	JGSMDVGTXBPWIM-HKEUSBCWSA-N	C12H25N3O7	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)N	Aminocyclitol glycosides	173.038113
Paromamine|C01743	368.1674503	-1	[M+HCOO]-	JGSMDVGTXBPWIM-HKEUSBCWSA-N	C12H25N3O7	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)N	Aminocyclitol glycosides	172.4040231
Phloretate|C01744	165.0556943	-1	[M-H]-	NMHMNPHRMNGLLB-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC=C1CCC(=O)O)O	Phenylpropanoic acids	135.1838881
Phloretate|C01744	187.0376943	-1	[M+Na-2H]-	NMHMNPHRMNGLLB-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC=C1CCC(=O)O)O	Phenylpropanoic acids	136.2024635
Phloretate|C01744	211.0611943	-1	[M+HCOO]-	NMHMNPHRMNGLLB-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC=C1CCC(=O)O)O	Phenylpropanoic acids	137.3955265
Pinosylvin|C01745	211.0764297	-1	[M-H]-	YCVPRTHEGLPYPB-VOTSOKGWSA-N	C14H12O2	C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	147.7573164
Pinosylvin|C01745	233.0584297	-1	[M+Na-2H]-	YCVPRTHEGLPYPB-VOTSOKGWSA-N	C14H12O2	C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	147.4927239
Pinosylvin|C01745	257.0819297	-1	[M+HCOO]-	YCVPRTHEGLPYPB-VOTSOKGWSA-N	C14H12O2	C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	147.3099172
Piperidine|C01746	84.08184944	-1	[M-H]-	NQRYJNQNLNOLGT-UHFFFAOYSA-N	C5H11N	C1CCNCC1	Piperidines	121.3880353
Piperidine|C01746	106.0638494	-1	[M+Na-2H]-	NQRYJNQNLNOLGT-UHFFFAOYSA-N	C5H11N	C1CCNCC1	Piperidines	125.1377593
Piperidine|C01746	130.0873494	-1	[M+HCOO]-	NQRYJNQNLNOLGT-UHFFFAOYSA-N	C5H11N	C1CCNCC1	Piperidines	129.2784679
Psychosine|C01747	460.3279532	-1	[M-H]-	HHJTWTPUPVQKNA-PIIMIWFASA-N	C24H47NO7	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O	Glycosphingolipids	215.9399773
Psychosine|C01747	482.3099532	-1	[M+Na-2H]-	HHJTWTPUPVQKNA-PIIMIWFASA-N	C24H47NO7	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O	Glycosphingolipids	218.1147562
Psychosine|C01747	506.3334532	-1	[M+HCOO]-	HHJTWTPUPVQKNA-PIIMIWFASA-N	C24H47NO7	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O	Glycosphingolipids	220.6692008
Pyocyanine|C01748	209.072013	-1	[M-H]-	YNCMLFHHXWETLD-UHFFFAOYSA-N	C13H10N2O	CN1C2=CC=CC=C2N=C3C1=CC=CC3=O	Phenazines and derivatives	148.4511409
Pyocyanine|C01748	231.054013	-1	[M+Na-2H]-	YNCMLFHHXWETLD-UHFFFAOYSA-N	C13H10N2O	CN1C2=CC=CC=C2N=C3C1=CC=CC3=O	Phenazines and derivatives	147.9090946
Pyocyanine|C01748	255.077513	-1	[M+HCOO]-	YNCMLFHHXWETLD-UHFFFAOYSA-N	C13H10N2O	CN1C2=CC=CC=C2N=C3C1=CC=CC3=O	Phenazines and derivatives	147.4056548
Quercitrin|C01750	447.0932616	-1	[M-H]-	OXGUCUVFOIWWQJ-HQBVPOQASA-N	C21H20O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	Flavonoid-3-O-glycosides	200.6827075
Quercitrin|C01750	469.0752616	-1	[M+Na-2H]-	OXGUCUVFOIWWQJ-HQBVPOQASA-N	C21H20O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	Flavonoid-3-O-glycosides	200.978242
Quercitrin|C01750	493.0987616	-1	[M+HCOO]-	OXGUCUVFOIWWQJ-HQBVPOQASA-N	C21H20O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	Flavonoid-3-O-glycosides	201.4570581
Resorcinol|C01751	109.0294795	-1	[M-H]-	GHMLBKRAJCXXBS-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC(=C1)O)O	Resorcinols	117.4352862
Resorcinol|C01751	131.0114795	-1	[M+Na-2H]-	GHMLBKRAJCXXBS-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC(=C1)O)O	Resorcinols	119.9499336
Resorcinol|C01751	155.0349795	-1	[M+HCOO]-	GHMLBKRAJCXXBS-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC(=C1)O)O	Resorcinols	122.7448695
Scopoletin|C01752	191.0349588	-1	[M-H]-	RODXRVNMMDRFIK-UHFFFAOYSA-N	C10H8O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)O	7-hydroxycoumarins	139.9525062
Scopoletin|C01752	213.0169588	-1	[M+Na-2H]-	RODXRVNMMDRFIK-UHFFFAOYSA-N	C10H8O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)O	7-hydroxycoumarins	140.0951691
Scopoletin|C01752	237.0404588	-1	[M+HCOO]-	RODXRVNMMDRFIK-UHFFFAOYSA-N	C10H8O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)O	7-hydroxycoumarins	140.3392194
beta-Sitosterol|C01753	413.3788666	-1	[M-H]-	KZJWDPNRJALLNS-VJSFXXLFSA-N	C29H50O	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	204.6636797
beta-Sitosterol|C01753	435.3608666	-1	[M+Na-2H]-	KZJWDPNRJALLNS-VJSFXXLFSA-N	C29H50O	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	206.898302
beta-Sitosterol|C01753	459.3843666	-1	[M+HCOO]-	KZJWDPNRJALLNS-VJSFXXLFSA-N	C29H50O	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	209.5113438
Thiopurine|C01756	151.0083672	-1	[M-H]-	GLVAUDGFNGKCSF-UHFFFAOYSA-N	C5H4N4S	C1=NC2=C(N1)C(=S)N=CN2	Purinethiones	124.5176132
Thiopurine|C01756	172.9903672	-1	[M+Na-2H]-	GLVAUDGFNGKCSF-UHFFFAOYSA-N	C5H4N4S	C1=NC2=C(N1)C(=S)N=CN2	Purinethiones	125.7945216
Thiopurine|C01756	197.0138672	-1	[M+HCOO]-	GLVAUDGFNGKCSF-UHFFFAOYSA-N	C5H4N4S	C1=NC2=C(N1)C(=S)N=CN2	Purinethiones	127.2462763
Triacetate|C01757	143.0349588	-1	[M-H]-	ILJSQTXMGCGYMG-UHFFFAOYSA-N	C6H8O4	CC(=O)CC(=O)CC(=O)O	Medium-chain keto acids and derivatives	127.846788
Triacetate|C01757	165.0169588	-1	[M+Na-2H]-	ILJSQTXMGCGYMG-UHFFFAOYSA-N	C6H8O4	CC(=O)CC(=O)CC(=O)O	Medium-chain keto acids and derivatives	130.024967
Triacetate|C01757	189.0404588	-1	[M+HCOO]-	ILJSQTXMGCGYMG-UHFFFAOYSA-N	C6H8O4	CC(=O)CC(=O)CC(=O)O	Medium-chain keto acids and derivatives	132.46812
Ribostamycin|C01759	453.2201936	-1	[M-H]-	NSKGQURZWSPSBC-VVPCINPTSA-N	C17H34N4O10	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N	4,5-disubstituted 2-deoxystreptamines	198.1374945
Ribostamycin|C01759	475.2021936	-1	[M+Na-2H]-	NSKGQURZWSPSBC-VVPCINPTSA-N	C17H34N4O10	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N	4,5-disubstituted 2-deoxystreptamines	197.5157722
Ribostamycin|C01759	499.2256936	-1	[M+HCOO]-	NSKGQURZWSPSBC-VVPCINPTSA-N	C17H34N4O10	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N	4,5-disubstituted 2-deoxystreptamines	196.9971075
(6S,9R)-Vomifoliol|C01760	223.1339447	-1	[M-H]-	KPQMCAKZRXOZLB-KOIHBYQTSA-N	C13H20O3	CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C	Sesquiterpenoids	156.1947749
(6S,9R)-Vomifoliol|C01760	245.1159447	-1	[M+Na-2H]-	KPQMCAKZRXOZLB-KOIHBYQTSA-N	C13H20O3	CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C	Sesquiterpenoids	156.9712952
(6S,9R)-Vomifoliol|C01760	269.1394447	-1	[M+HCOO]-	KPQMCAKZRXOZLB-KOIHBYQTSA-N	C13H20O3	CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C	Sesquiterpenoids	157.9269441
Vomilenine|C01761	349.1557427	-1	[M-H]-	BERYBAUEDCRDKM-FDHUPVAHSA-N	C21H22N2O3	C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O	Ajmaline-sarpagine alkaloids	192.2384777
Vomilenine|C01761	371.1377427	-1	[M+Na-2H]-	BERYBAUEDCRDKM-FDHUPVAHSA-N	C21H22N2O3	C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O	Ajmaline-sarpagine alkaloids	191.8612627
Vomilenine|C01761	395.1612427	-1	[M+HCOO]-	BERYBAUEDCRDKM-FDHUPVAHSA-N	C21H22N2O3	C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O	Ajmaline-sarpagine alkaloids	191.5971076
Xanthosine|C01762	283.0683842	-1	[M-H]-	UBORTCNDUKBEOP-UUOKFMHZSA-N	C10H12N4O6	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O	Purine nucleosides	160.642472
Xanthosine|C01762	305.0503842	-1	[M+Na-2H]-	UBORTCNDUKBEOP-UUOKFMHZSA-N	C10H12N4O6	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O	Purine nucleosides	160.0907307
Xanthosine|C01762	329.0738842	-1	[M+HCOO]-	UBORTCNDUKBEOP-UUOKFMHZSA-N	C10H12N4O6	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O	Purine nucleosides	159.5978826
(-)-Carvone|C01767	149.0971652	-1	[M-H]-	ULDHMXUKGWMISQ-SECBINFHSA-N	C10H14O	CC1=CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	134.7111258
(-)-Carvone|C01767	171.0791652	-1	[M+Na-2H]-	ULDHMXUKGWMISQ-SECBINFHSA-N	C10H14O	CC1=CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	136.1875978
(-)-Carvone|C01767	195.1026652	-1	[M+HCOO]-	ULDHMXUKGWMISQ-SECBINFHSA-N	C10H14O	CC1=CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	137.8784518
gamma-Butyrolactone|C01770	85.02947948	-1	[M-H]-	YEJRWHAVMIAJKC-UHFFFAOYSA-N	C4H6O2	C1CC(=O)OC1	Gamma butyrolactones	118.2456858
gamma-Butyrolactone|C01770	107.0114795	-1	[M+Na-2H]-	YEJRWHAVMIAJKC-UHFFFAOYSA-N	C4H6O2	C1CC(=O)OC1	Gamma butyrolactones	121.9767532
gamma-Butyrolactone|C01770	131.0349795	-1	[M+HCOO]-	YEJRWHAVMIAJKC-UHFFFAOYSA-N	C4H6O2	C1CC(=O)OC1	Gamma butyrolactones	126.0907602
2-Butenoate|C01771	85.02947948	-1	[M-H]-	LDHQCZJRKDOVOX-NSCUHMNNSA-N	C4H6O2	C/C=C/C(=O)O	Straight chain fatty acids	124.9583848
2-Butenoate|C01771	107.0114795	-1	[M+Na-2H]-	LDHQCZJRKDOVOX-NSCUHMNNSA-N	C4H6O2	C/C=C/C(=O)O	Straight chain fatty acids	129.5407342
2-Butenoate|C01771	131.0349795	-1	[M+HCOO]-	LDHQCZJRKDOVOX-NSCUHMNNSA-N	C4H6O2	C/C=C/C(=O)O	Straight chain fatty acids	134.5820271
trans-2-Hydroxycinnamate|C01772	163.0400442	-1	[M-H]-	PMOWTIHVNWZYFI-AATRIKPKSA-N	C9H8O3	C1=CC=C(C(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	131.5885777
trans-2-Hydroxycinnamate|C01772	185.0220442	-1	[M+Na-2H]-	PMOWTIHVNWZYFI-AATRIKPKSA-N	C9H8O3	C1=CC=C(C(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	132.5212899
trans-2-Hydroxycinnamate|C01772	209.0455442	-1	[M+HCOO]-	PMOWTIHVNWZYFI-AATRIKPKSA-N	C9H8O3	C1=CC=C(C(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	133.6173064
Aculeacin A|C01776	1077.572494	-1	[M-H]-	FBCLKBXYZRAXNA-PDIPHZEPSA-N	C51H82N8O17	CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O	Oligopeptides	351.5666746
Aculeacin A|C01776	1099.554494	-1	[M+Na-2H]-	FBCLKBXYZRAXNA-PDIPHZEPSA-N	C51H82N8O17	CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O	Oligopeptides	357.103995
Aculeacin A|C01776	1123.577994	-1	[M+HCOO]-	FBCLKBXYZRAXNA-PDIPHZEPSA-N	C51H82N8O17	CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O	Oligopeptides	363.181022
Albendazole|C01779	264.0811978	-1	[M-H]-	HXHWSAZORRCQMX-UHFFFAOYSA-N	C12H15N3O2S	CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	2-benzimidazolylcarbamic acid esters	162.1967897
Albendazole|C01779	286.0631978	-1	[M+Na-2H]-	HXHWSAZORRCQMX-UHFFFAOYSA-N	C12H15N3O2S	CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	2-benzimidazolylcarbamic acid esters	162.3029671
Albendazole|C01779	310.0866978	-1	[M+HCOO]-	HXHWSAZORRCQMX-UHFFFAOYSA-N	C12H15N3O2S	CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	2-benzimidazolylcarbamic acid esters	162.527102
Aldosterone|C01780	359.1863742	-1	[M-H]-	PQSUYGKTWSAVDQ-ZVIOFETBSA-N	C21H28O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O	21-hydroxysteroids	191.2679666
Aldosterone|C01780	381.1683742	-1	[M+Na-2H]-	PQSUYGKTWSAVDQ-ZVIOFETBSA-N	C21H28O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O	21-hydroxysteroids	191.5461064
Aldosterone|C01780	405.1918742	-1	[M+HCOO]-	PQSUYGKTWSAVDQ-ZVIOFETBSA-N	C21H28O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O	21-hydroxysteroids	192.0020362
Arene oxide|C01782	93.03456486	-1	[M-H]-	WDFZWSZNOFELJY-UHFFFAOYSA-N	C6H6O	C1=CC2C(O2)C=C1	Epoxides	114.7839411
Arene oxide|C01782	115.0165649	-1	[M+Na-2H]-	WDFZWSZNOFELJY-UHFFFAOYSA-N	C6H6O	C1=CC2C(O2)C=C1	Epoxides	117.2236615
Arene oxide|C01782	139.0400649	-1	[M+HCOO]-	WDFZWSZNOFELJY-UHFFFAOYSA-N	C6H6O	C1=CC2C(O2)C=C1	Epoxides	119.9340409
Arylmercury|C01783	278.0024682	-1	[M-H]-	BODKAQWWZBLGOU-UHFFFAOYSA-N	C6H5Hg	C1=CC=C(C=C1)[Hg+]	NA	174.3032321
Arylmercury|C01783	299.9844682	-1	[M+Na-2H]-	BODKAQWWZBLGOU-UHFFFAOYSA-N	C6H5Hg	C1=CC=C(C=C1)[Hg+]	NA	178.0960047
Arylmercury|C01783	324.0079682	-1	[M+HCOO]-	BODKAQWWZBLGOU-UHFFFAOYSA-N	C6H5Hg	C1=CC=C(C=C1)[Hg+]	NA	182.2949383
Benzamidine|C01784	119.0614483	-1	[M-H]-	PXXJHWLDUBFPOL-UHFFFAOYSA-N	C7H8N2	C1=CC=C(C=C1)C(=N)N	Benzene and substituted derivatives	122.230123
Benzamidine|C01784	141.0434483	-1	[M+Na-2H]-	PXXJHWLDUBFPOL-UHFFFAOYSA-N	C7H8N2	C1=CC=C(C=C1)C(=N)N	Benzene and substituted derivatives	124.2859717
Benzamidine|C01784	165.0669483	-1	[M+HCOO]-	PXXJHWLDUBFPOL-UHFFFAOYSA-N	C7H8N2	C1=CC=C(C=C1)C(=N)N	Benzene and substituted derivatives	126.5892033
CDP-abequose|C01788	532.0738759	-1	[M-H]-	JHEDABDMLBOYRG-YGBYUOMUSA-N	C15H25N3O14P2	C[C@@H]1[C@@H](C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O	Pyrimidine nucleotide sugars	204.4338647
CDP-abequose|C01788	554.0558759	-1	[M+Na-2H]-	JHEDABDMLBOYRG-YGBYUOMUSA-N	C15H25N3O14P2	C[C@@H]1[C@@H](C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O	Pyrimidine nucleotide sugars	205.3935372
CDP-abequose|C01788	578.0793759	-1	[M+HCOO]-	JHEDABDMLBOYRG-YGBYUOMUSA-N	C15H25N3O14P2	C[C@@H]1[C@@H](C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O	Pyrimidine nucleotide sugars	206.5916014
Campesterol|C01789	399.3632165	-1	[M-H]-	SGNBVLSWZMBQTH-PODYLUTMSA-N	C28H48O	C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	204.7465691
Campesterol|C01789	421.3452165	-1	[M+Na-2H]-	SGNBVLSWZMBQTH-PODYLUTMSA-N	C28H48O	C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	206.7384626
Campesterol|C01789	445.3687165	-1	[M+HCOO]-	SGNBVLSWZMBQTH-PODYLUTMSA-N	C28H48O	C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	209.0861664
Chlordecone|C01792	484.6761414	-1	[M-H]-	LHHGDZSESBACKH-UHFFFAOYSA-N	C10Cl10O	C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl	Monoterpenoids	160.6988025
Chlordecone|C01792	506.6581414	-1	[M+Na-2H]-	LHHGDZSESBACKH-UHFFFAOYSA-N	C10Cl10O	C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl	Monoterpenoids	160.1355634
Chlordecone|C01792	530.6816414	-1	[M+HCOO]-	LHHGDZSESBACKH-UHFFFAOYSA-N	C10Cl10O	C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl	Monoterpenoids	159.6474469
Choloyl-CoA|C01794	1156.384919	-1	[M-H]-	ZKWNOTQHFKYUNU-JGCIYWTLSA-N	C45H74N7O20P3S	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C	2,3,4-saturated fatty acyl CoAs	267.0038019
Choloyl-CoA|C01794	1178.366919	-1	[M+Na-2H]-	ZKWNOTQHFKYUNU-JGCIYWTLSA-N	C45H74N7O20P3S	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C	2,3,4-saturated fatty acyl CoAs	272.4404843
Choloyl-CoA|C01794	1202.390419	-1	[M+HCOO]-	ZKWNOTQHFKYUNU-JGCIYWTLSA-N	C45H74N7O20P3S	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C	2,3,4-saturated fatty acyl CoAs	278.3024727
Columbamine|C01795	337.1319333	-1	[M-H]-	YYFOFDHQVIODOQ-UHFFFAOYSA-O	C20H20NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC	Protoberberine alkaloids and derivatives	187.4846543
Columbamine|C01795	359.1139333	-1	[M+Na-2H]-	YYFOFDHQVIODOQ-UHFFFAOYSA-O	C20H20NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC	Protoberberine alkaloids and derivatives	187.358673
Columbamine|C01795	383.1374333	-1	[M+HCOO]-	YYFOFDHQVIODOQ-UHFFFAOYSA-O	C20H20NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC	Protoberberine alkaloids and derivatives	187.3660158
D-Erythrose|C01796	119.0349588	-1	[M-H]-	FMAORJIQYMIRHF-HERZVMAMSA-N	C4H8O4	C1[C@H]([C@H](C(O1)O)O)O	Pentoses	119.1643934
D-Erythrose|C01796	141.0169588	-1	[M+Na-2H]-	FMAORJIQYMIRHF-HERZVMAMSA-N	C4H8O4	C1[C@H]([C@H](C(O1)O)O)O	Pentoses	121.7240866
D-Erythrose|C01796	165.0404588	-1	[M+HCOO]-	FMAORJIQYMIRHF-HERZVMAMSA-N	C4H8O4	C1[C@H]([C@H](C(O1)O)O)O	Pentoses	124.5696357
D-Norvaline|C01799	116.0716787	-1	[M-H]-	SNDPXSYFESPGGJ-SCSAIBSYSA-N	C5H11NO2	CCC[C@H](C(=O)O)N	L-alpha-amino acids	125.2216056
D-Norvaline|C01799	138.0536787	-1	[M+Na-2H]-	SNDPXSYFESPGGJ-SCSAIBSYSA-N	C5H11NO2	CCC[C@H](C(=O)O)N	L-alpha-amino acids	128.4387532
D-Norvaline|C01799	162.0771787	-1	[M+HCOO]-	SNDPXSYFESPGGJ-SCSAIBSYSA-N	C5H11NO2	CCC[C@H](C(=O)O)N	L-alpha-amino acids	132.0063857
Deazaflavin|C01800	212.0465265	-1	[M-H]-	KWHWFTSHDPJOTG-UHFFFAOYSA-N	C11H7N3O2	C1=CC=C2C(=C1)C=C3C(=N2)NC(=O)NC3=O	Quinolines and derivatives	146.7802658
Deazaflavin|C01800	234.0285265	-1	[M+Na-2H]-	KWHWFTSHDPJOTG-UHFFFAOYSA-N	C11H7N3O2	C1=CC=C2C(=C1)C=C3C(=N2)NC(=O)NC3=O	Quinolines and derivatives	146.2215048
Deazaflavin|C01800	258.0520265	-1	[M+HCOO]-	KWHWFTSHDPJOTG-UHFFFAOYSA-N	C11H7N3O2	C1=CC=C2C(=C1)C=C3C(=N2)NC(=O)NC3=O	Quinolines and derivatives	145.7064903
Deoxyribose|C01801	133.0506089	-1	[M-H]-	PDWIQYODPROSQH-PYHARJCCSA-N	C5H10O4	C1[C@@H]([C@H](OC1O)CO)O	Pentoses	123.4135929
Deoxyribose|C01801	155.0326089	-1	[M+Na-2H]-	PDWIQYODPROSQH-PYHARJCCSA-N	C5H10O4	C1[C@@H]([C@H](OC1O)CO)O	Pentoses	125.4918419
Deoxyribose|C01801	179.0561089	-1	[M+HCOO]-	PDWIQYODPROSQH-PYHARJCCSA-N	C5H10O4	C1[C@@H]([C@H](OC1O)CO)O	Pentoses	127.8210962
Desmosterol|C01802	383.3319164	-1	[M-H]-	AVSXSVCZWQODGV-DPAQBDIFSA-N	C27H44O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	204.691167
Desmosterol|C01802	405.3139164	-1	[M+Na-2H]-	AVSXSVCZWQODGV-DPAQBDIFSA-N	C27H44O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	206.2503512
Desmosterol|C01802	429.3374164	-1	[M+HCOO]-	AVSXSVCZWQODGV-DPAQBDIFSA-N	C27H44O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	208.1243512
Discadenine|C01804	303.157474	-1	[M-H]-	KGVAAXZLUAKZEO-UHFFFAOYSA-N	C14H20N6O2	CC(=CCNC1=C2C(=NC=N2)N(C=N1)CCC(C(=O)O)N)C	6-alkylaminopurines	172.9578848
Discadenine|C01804	325.139474	-1	[M+Na-2H]-	KGVAAXZLUAKZEO-UHFFFAOYSA-N	C14H20N6O2	CC(=CCNC1=C2C(=NC=N2)N(C=N1)CCC(C(=O)O)N)C	6-alkylaminopurines	173.1395457
Discadenine|C01804	349.162974	-1	[M+HCOO]-	KGVAAXZLUAKZEO-UHFFFAOYSA-N	C14H20N6O2	CC(=CCNC1=C2C(=NC=N2)N(C=N1)CCC(C(=O)O)N)C	6-alkylaminopurines	173.4596187
GTP-gamma-S|C01806	537.9605166	-1	[M-H]-	XOFLBQFBSOEHOG-UUOKFMHZSA-N	C10H16N5O13P3S	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside diphosphates	189.0375
GTP-gamma-S|C01806	559.9425166	-1	[M+Na-2H]-	XOFLBQFBSOEHOG-UUOKFMHZSA-N	C10H16N5O13P3S	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside diphosphates	189.5104989
GTP-gamma-S|C01806	583.9660166	-1	[M+HCOO]-	XOFLBQFBSOEHOG-UUOKFMHZSA-N	C10H16N5O13P3S	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside diphosphates	190.170574
Haloperidol|C01814	374.1328351	-1	[M-H]-	LNEPOXFFQSENCJ-UHFFFAOYSA-N	C21H23ClFNO2	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	Alkyl-phenylketones	188.4967861
Haloperidol|C01814	396.1148351	-1	[M+Na-2H]-	LNEPOXFFQSENCJ-UHFFFAOYSA-N	C21H23ClFNO2	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	Alkyl-phenylketones	188.7586824
Haloperidol|C01814	420.1383351	-1	[M+HCOO]-	LNEPOXFFQSENCJ-UHFFFAOYSA-N	C21H23ClFNO2	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	Alkyl-phenylketones	189.1921571
Heptadecane|C01816	239.2744014	-1	[M-H]-	NDJKXXJCMXVBJW-UHFFFAOYSA-N	C17H36	CCCCCCCCCCCCCCCCC	Alkanes	171.5736403
Heptadecane|C01816	261.2564014	-1	[M+Na-2H]-	NDJKXXJCMXVBJW-UHFFFAOYSA-N	C17H36	CCCCCCCCCCCCCCCCC	Alkanes	172.9543114
Heptadecane|C01816	285.2799014	-1	[M+HCOO]-	NDJKXXJCMXVBJW-UHFFFAOYSA-N	C17H36	CCCCCCCCCCCCCCCCC	Alkanes	174.6120388
L-Homocystine|C01817	267.0478491	-1	[M-H]-	ZTVZLYBCZNMWCF-WDSKDSINSA-N	C8H16N2O4S2	C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	Alpha amino acids	155.5012412
L-Homocystine|C01817	289.0298491	-1	[M+Na-2H]-	ZTVZLYBCZNMWCF-WDSKDSINSA-N	C8H16N2O4S2	C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	Alpha amino acids	156.4475266
L-Homocystine|C01817	313.0533491	-1	[M+HCOO]-	ZTVZLYBCZNMWCF-WDSKDSINSA-N	C8H16N2O4S2	C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	Alpha amino acids	157.5812264
Hyponitrite|C01818	61.00432732	-1	[M-H]-	NFMHSPWHNQRFNR-UHFFFAOYSA-N	H2N2O2	N(N=O)O	Other non-metal oxides	138.3239016
Hyponitrite|C01818	82.98632732	-1	[M+Na-2H]-	NFMHSPWHNQRFNR-UHFFFAOYSA-N	H2N2O2	N(N=O)O	Other non-metal oxides	145.1793206
Hyponitrite|C01818	107.0098273	-1	[M+HCOO]-	NFMHSPWHNQRFNR-UHFFFAOYSA-N	H2N2O2	N(N=O)O	Other non-metal oxides	152.6786722
Indoleamine|C01819	131.0614483	-1	[M-H]-	TXQAZWIBPGKHOX-UHFFFAOYSA-N	C8H8N2	C1=CC=C2C(=C1)C(=CN2)N	Indoles	125.1203767
Indoleamine|C01819	153.0434483	-1	[M+Na-2H]-	TXQAZWIBPGKHOX-UHFFFAOYSA-N	C8H8N2	C1=CC=C2C(=C1)C(=CN2)N	Indoles	126.2773642
Indoleamine|C01819	177.0669483	-1	[M+HCOO]-	TXQAZWIBPGKHOX-UHFFFAOYSA-N	C8H8N2	C1=CC=C2C(=C1)C(=CN2)N	Indoles	127.6069934
Isoorientin|C01821	447.0932616	-1	[M-H]-	ODBRNZZJSYPIDI-VJXVFPJBSA-N	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid C-glycosides	203.8924295
Isoorientin|C01821	469.0752616	-1	[M+Na-2H]-	ODBRNZZJSYPIDI-VJXVFPJBSA-N	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid C-glycosides	204.6422856
Isoorientin|C01821	493.0987616	-1	[M+HCOO]-	ODBRNZZJSYPIDI-VJXVFPJBSA-N	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid C-glycosides	205.6269433
Kanamycin A|C01822	483.2307583	-1	[M-H]-	SBUJHOSQTJFQJX-NOAMYHISSA-N	C18H36N4O11	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N	4,6-disubstituted 2-deoxystreptamines	200.5074073
Kanamycin A|C01822	505.2127583	-1	[M+Na-2H]-	SBUJHOSQTJFQJX-NOAMYHISSA-N	C18H36N4O11	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N	4,6-disubstituted 2-deoxystreptamines	199.9740912
Kanamycin A|C01822	529.2362583	-1	[M+HCOO]-	SBUJHOSQTJFQJX-NOAMYHISSA-N	C18H36N4O11	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N	4,6-disubstituted 2-deoxystreptamines	199.5581015
Kanamycin C|C01823	483.2307583	-1	[M-H]-	WZDRWYJKESFZMB-FQSMHNGLSA-N	C18H36N4O11	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N	4,6-disubstituted 2-deoxystreptamines	200.6232997
Kanamycin C|C01823	505.2127583	-1	[M+Na-2H]-	WZDRWYJKESFZMB-FQSMHNGLSA-N	C18H36N4O11	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N	4,6-disubstituted 2-deoxystreptamines	200.0913967
Kanamycin C|C01823	529.2362583	-1	[M+HCOO]-	WZDRWYJKESFZMB-FQSMHNGLSA-N	C18H36N4O11	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N	4,6-disubstituted 2-deoxystreptamines	199.6769244
Thyroxine|C01829	775.6793999	-1	[M-H]-	XUIIKFGFIJCVMT-LBPRGKRZSA-N	C15H11I4NO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	212.6556468
Thyroxine|C01829	797.6613999	-1	[M+Na-2H]-	XUIIKFGFIJCVMT-LBPRGKRZSA-N	C15H11I4NO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	214.9407488
Thyroxine|C01829	821.6848999	-1	[M+HCOO]-	XUIIKFGFIJCVMT-LBPRGKRZSA-N	C15H11I4NO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	217.5549337
Lauroyl-CoA|C01832	948.2749747	-1	[M-H]-	YMCXGHLSVALICC-GMHMEAMDSA-N	C33H58N7O17P3S	CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	282.6698656
Lauroyl-CoA|C01832	970.2569747	-1	[M+Na-2H]-	YMCXGHLSVALICC-GMHMEAMDSA-N	C33H58N7O17P3S	CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	288.1341737
Lauroyl-CoA|C01832	994.2804747	-1	[M+HCOO]-	YMCXGHLSVALICC-GMHMEAMDSA-N	C33H58N7O17P3S	CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	294.1268428
Leu-Gly-Pro|C01833	284.1615564	-1	[M-H]-	YFBBUHJJUXXZOF-UWVGGRQHSA-N	C13H23N3O4	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N	Oligopeptides	168.9008552
Leu-Gly-Pro|C01833	306.1435564	-1	[M+Na-2H]-	YFBBUHJJUXXZOF-UWVGGRQHSA-N	C13H23N3O4	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N	Oligopeptides	169.2711126
Leu-Gly-Pro|C01833	330.1670564	-1	[M+HCOO]-	YFBBUHJJUXXZOF-UWVGGRQHSA-N	C13H23N3O4	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N	Oligopeptides	169.7936549
Maltotriose|C01835	503.1617352	-1	[M-H]-	FYGDTMLNYKFZSV-DZOUCCHMSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O	Oligosaccharides	206.2509152
Maltotriose|C01835	525.1437352	-1	[M+Na-2H]-	FYGDTMLNYKFZSV-DZOUCCHMSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O	Oligosaccharides	206.2757553
Maltotriose|C01835	549.1672352	-1	[M+HCOO]-	FYGDTMLNYKFZSV-DZOUCCHMSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O	Oligosaccharides	206.4631986
Nitroethane|C01837	74.02472844	-1	[M-H]-	MCSAJNNLRCFZED-UHFFFAOYSA-N	C2H5NO2	CC[N+](=O)[O-]	C-nitro compounds	129.2760508
Nitroethane|C01837	96.00672844	-1	[M+Na-2H]-	MCSAJNNLRCFZED-UHFFFAOYSA-N	C2H5NO2	CC[N+](=O)[O-]	C-nitro compounds	134.865524
Nitroethane|C01837	120.0302284	-1	[M+HCOO]-	MCSAJNNLRCFZED-UHFFFAOYSA-N	C2H5NO2	CC[N+](=O)[O-]	C-nitro compounds	140.9950707
Octadecanal|C01838	267.2693161	-1	[M-H]-	FWWQKRXKHIRPJY-UHFFFAOYSA-N	C18H36O	CCCCCCCCCCCCCCCCCC=O	Fatty aldehydes	176.5365644
Octadecanal|C01838	289.2513161	-1	[M+Na-2H]-	FWWQKRXKHIRPJY-UHFFFAOYSA-N	C18H36O	CCCCCCCCCCCCCCCCCC=O	Fatty aldehydes	177.8395158
Octadecanal|C01838	313.2748161	-1	[M+HCOO]-	FWWQKRXKHIRPJY-UHFFFAOYSA-N	C18H36O	CCCCCCCCCCCCCCCCCC=O	Fatty aldehydes	179.4209902
Orsellinate|C01839	167.0349588	-1	[M-H]-	AMKYESDOVDKZKV-UHFFFAOYSA-N	C8H8O4	CC1=CC(=CC(=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	131.3989744
Orsellinate|C01839	189.0169588	-1	[M+Na-2H]-	AMKYESDOVDKZKV-UHFFFAOYSA-N	C8H8O4	CC1=CC(=CC(=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	132.4398563
Orsellinate|C01839	213.0404588	-1	[M+HCOO]-	AMKYESDOVDKZKV-UHFFFAOYSA-N	C8H8O4	CC1=CC(=CC(=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	133.6482937
Pentalenene|C01841	203.180501	-1	[M-H]-	YGIVIHRLDOVJLL-DPORPMIOSA-N	C15H24	C[C@@H]1CC[C@@H]2C13CC(C[C@H]3C=C2C)(C)C	Angular triquinanes	158.3239315
Pentalenene|C01841	225.162501	-1	[M+Na-2H]-	YGIVIHRLDOVJLL-DPORPMIOSA-N	C15H24	C[C@@H]1CC[C@@H]2C13CC(C[C@H]3C=C2C)(C)C	Angular triquinanes	158.5792492
Pentalenene|C01841	249.186001	-1	[M+HCOO]-	YGIVIHRLDOVJLL-DPORPMIOSA-N	C15H24	C[C@@H]1CC[C@@H]2C13CC(C[C@H]3C=C2C)(C)C	Angular triquinanes	158.9624313
Pentanamide|C01842	100.0767641	-1	[M-H]-	IPWFJLQDVFKJDU-UHFFFAOYSA-N	C5H11NO	CCCCC(=O)N	Fatty amides	127.4425148
Pentanamide|C01842	122.0587641	-1	[M+Na-2H]-	IPWFJLQDVFKJDU-UHFFFAOYSA-N	C5H11NO	CCCCC(=O)N	Fatty amides	131.3004043
Pentanamide|C01842	146.0822641	-1	[M+HCOO]-	IPWFJLQDVFKJDU-UHFFFAOYSA-N	C5H11NO	CCCCC(=O)N	Fatty amides	135.5633762
Pravastatin|C01844	423.2388038	-1	[M-H]-	TUZYXOIXSAXUGO-PZAWKZKUSA-N	C23H36O7	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O	Medium-chain hydroxy acids and derivatives	202.5553464
Pravastatin|C01844	445.2208038	-1	[M+Na-2H]-	TUZYXOIXSAXUGO-PZAWKZKUSA-N	C23H36O7	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O	Medium-chain hydroxy acids and derivatives	204.0181963
Pravastatin|C01844	469.2443038	-1	[M+HCOO]-	TUZYXOIXSAXUGO-PZAWKZKUSA-N	C23H36O7	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O	Medium-chain hydroxy acids and derivatives	205.7784268
Propan-2-ol|C01845	59.05021494	-1	[M-H]-	KFZMGEQAYNKOFK-UHFFFAOYSA-N	C3H8O	CC(C)O	Secondary alcohols	144.623728
Propan-2-ol|C01845	81.03221494	-1	[M+Na-2H]-	KFZMGEQAYNKOFK-UHFFFAOYSA-N	C3H8O	CC(C)O	Secondary alcohols	151.435253
Propan-2-ol|C01845	105.0557149	-1	[M+HCOO]-	KFZMGEQAYNKOFK-UHFFFAOYSA-N	C3H8O	CC(C)O	Secondary alcohols	158.8960286
Reduced FMN|C01847	457.1129651	-1	[M-H]-	YTNIXZGTHTVJBW-SCRDCRAPSA-N	C17H23N4O9P	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Flavin nucleotides	195.0878088
Reduced FMN|C01847	479.0949651	-1	[M+Na-2H]-	YTNIXZGTHTVJBW-SCRDCRAPSA-N	C17H23N4O9P	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Flavin nucleotides	195.5741217
Reduced FMN|C01847	503.1184651	-1	[M+HCOO]-	YTNIXZGTHTVJBW-SCRDCRAPSA-N	C17H23N4O9P	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Flavin nucleotides	196.2482755
Rifamycin B|C01848	754.3080056	-1	[M-H]-	SQTCRTQCPJICLD-KTQDUKAHSA-N	C39H49NO14	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O)/C	Macrolactams	264.6033332
Rifamycin B|C01848	776.2900056	-1	[M+Na-2H]-	SQTCRTQCPJICLD-KTQDUKAHSA-N	C39H49NO14	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O)/C	Macrolactams	269.4977372
Rifamycin B|C01848	800.3135056	-1	[M+HCOO]-	SQTCRTQCPJICLD-KTQDUKAHSA-N	C39H49NO14	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O)/C	Macrolactams	274.9523033
Rifamycin O|C01849	752.2923556	-1	[M-H]-	RAFHKEAPVIWLJC-KQOHHTLASA-N	C39H47NO14	C[C@H]1/C=C/C=C(\C(=O)NC2=CC3(C4=C5C(=C(C(=C4C2=O)O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)OCC(=O)O3)/C	Macrolactams	261.0750659
Rifamycin O|C01849	774.2743556	-1	[M+Na-2H]-	RAFHKEAPVIWLJC-KQOHHTLASA-N	C39H47NO14	C[C@H]1/C=C/C=C(\C(=O)NC2=CC3(C4=C5C(=C(C(=C4C2=O)O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)OCC(=O)O3)/C	Macrolactams	265.7533185
Rifamycin O|C01849	798.2978556	-1	[M+HCOO]-	RAFHKEAPVIWLJC-KQOHHTLASA-N	C39H47NO14	C[C@H]1/C=C/C=C(\C(=O)NC2=CC3(C4=C5C(=C(C(=C4C2=O)O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)OCC(=O)O3)/C	Macrolactams	270.9734237
Rosmarinate|C01850	359.0772176	-1	[M-H]-	DOUMFZQKYFQNTF-WUTVXBCWSA-N	C18H16O8	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O	Coumaric acids and derivatives	181.2276172
Rosmarinate|C01850	381.0592176	-1	[M+Na-2H]-	DOUMFZQKYFQNTF-WUTVXBCWSA-N	C18H16O8	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O	Coumaric acids and derivatives	181.061095
Rosmarinate|C01850	405.0827176	-1	[M+HCOO]-	DOUMFZQKYFQNTF-WUTVXBCWSA-N	C18H16O8	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O	Coumaric acids and derivatives	181.0171413
Scopolamine|C01851	302.1397583	-1	[M-H]-	STECJAGHUSJQJN-MKXJHAPZSA-N	C17H21NO4	CN1[C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4	Beta hydroxy acids and derivatives	174.2564538
Scopolamine|C01851	324.1217583	-1	[M+Na-2H]-	STECJAGHUSJQJN-MKXJHAPZSA-N	C17H21NO4	CN1[C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4	Beta hydroxy acids and derivatives	173.9874976
Scopolamine|C01851	348.1452583	-1	[M+HCOO]-	STECJAGHUSJQJN-MKXJHAPZSA-N	C17H21NO4	CN1[C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4	Beta hydroxy acids and derivatives	173.8211204
Secologanin|C01852	387.1296472	-1	[M-H]-	CSKKDSFETGLMSB-NRZPKYKESA-N	C17H24O10	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Terpene glycosides	186.9381356
Secologanin|C01852	409.1116472	-1	[M+Na-2H]-	CSKKDSFETGLMSB-NRZPKYKESA-N	C17H24O10	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Terpene glycosides	187.1776695
Secologanin|C01852	433.1351472	-1	[M+HCOO]-	CSKKDSFETGLMSB-NRZPKYKESA-N	C17H24O10	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Terpene glycosides	187.5787064
Stipitatate|C01853	181.0142233	-1	[M-H]-	ZGKNMKBZOSTFCB-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C(=CC1=O)O)O)C(=O)O	Tropones	132.4500464
Stipitatate|C01853	202.9962233	-1	[M+Na-2H]-	ZGKNMKBZOSTFCB-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C(=CC1=O)O)O)C(=O)O	Tropones	133.1632035
Stipitatate|C01853	227.0197233	-1	[M+HCOO]-	ZGKNMKBZOSTFCB-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C(=CC1=O)O)O)C(=O)O	Tropones	134.0157426
Streptamine|C01854	177.088057	-1	[M-H]-	ANLMVXSIPASBFL-XGNJAFTASA-N	C6H14N2O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)O)O)N	Aminocyclitols	129.7352479
Streptamine|C01854	199.070057	-1	[M+Na-2H]-	ANLMVXSIPASBFL-XGNJAFTASA-N	C6H14N2O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)O)O)N	Aminocyclitols	130.6700334
Streptamine|C01854	223.093557	-1	[M+HCOO]-	ANLMVXSIPASBFL-XGNJAFTASA-N	C6H14N2O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)O)O)N	Aminocyclitols	131.7622869
Taxiphyllin|C01855	310.093202	-1	[M-H]-	NVLTYOJHPBMILU-GMDXDWKASA-N	C14H17NO7	C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Cyanogenic glycosides	169.1089084
Taxiphyllin|C01855	332.075202	-1	[M+Na-2H]-	NVLTYOJHPBMILU-GMDXDWKASA-N	C14H17NO7	C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Cyanogenic glycosides	168.9937399
Taxiphyllin|C01855	356.098702	-1	[M+HCOO]-	NVLTYOJHPBMILU-GMDXDWKASA-N	C14H17NO7	C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Cyanogenic glycosides	168.990677
Thioacetate|C01857	74.99098578	-1	[M-H]-	DUYAAUVXQSMXQP-UHFFFAOYSA-N	C2H4OS	CC(=O)S	Carbothioic S-acids	148.1400623
Thioacetate|C01857	96.97298578	-1	[M+Na-2H]-	DUYAAUVXQSMXQP-UHFFFAOYSA-N	C2H4OS	CC(=O)S	Carbothioic S-acids	154.9682907
Thioacetate|C01857	120.9964858	-1	[M+HCOO]-	DUYAAUVXQSMXQP-UHFFFAOYSA-N	C2H4OS	CC(=O)S	Carbothioic S-acids	162.4421309
Trichodiene|C01860	203.180501	-1	[M-H]-	YFLSTROSSKYYNK-CABCVRRESA-N	C15H24	CC1=CC[C@@](CC1)(C)[C@]2(CCCC2=C)C	Branched unsaturated hydrocarbons	157.4836782
Trichodiene|C01860	225.162501	-1	[M+Na-2H]-	YFLSTROSSKYYNK-CABCVRRESA-N	C15H24	CC1=CC[C@@](CC1)(C)[C@]2(CCCC2=C)C	Branched unsaturated hydrocarbons	158.0879775
Trichodiene|C01860	249.186001	-1	[M+HCOO]-	YFLSTROSSKYYNK-CABCVRRESA-N	C15H24	CC1=CC[C@@](CC1)(C)[C@]2(CCCC2=C)C	Branched unsaturated hydrocarbons	158.8549075
Trithionate|C01861	190.8784007	-1	[M-H]-	KRURGYOKPVLRHQ-UHFFFAOYSA-L	O6S3	[O-]S(=O)(=O)SS(=O)(=O)[O-]	Other non-metal oxides	124.9265097
Trithionate|C01861	212.8604007	-1	[M+Na-2H]-	KRURGYOKPVLRHQ-UHFFFAOYSA-L	O6S3	[O-]S(=O)(=O)SS(=O)(=O)[O-]	Other non-metal oxides	127.4614729
Trithionate|C01861	236.8839007	-1	[M+HCOO]-	KRURGYOKPVLRHQ-UHFFFAOYSA-L	O6S3	[O-]S(=O)(=O)SS(=O)(=O)[O-]	Other non-metal oxides	130.2711315
Xanthoaphin|C01863	545.1452972	-1	[M-H]-	HNUPXDLGAHSVEQ-YSPTYUJLSA-N	C30H26O10	C[C@@H]1[C@@H]2C3=C([C@H](O1)C)C(=C4C(=O)C[C@]5(C6=C7C8=C([C@H](O[C@@H]([C@H]8O5)C)C)C(=C9C7=C(C3=C46)[C@@](O2)(CC9=O)O)O)O)O	Naphthopyranones	224.3322432
Xanthoaphin|C01863	567.1272972	-1	[M+Na-2H]-	HNUPXDLGAHSVEQ-YSPTYUJLSA-N	C30H26O10	C[C@@H]1[C@@H]2C3=C([C@H](O1)C)C(=C4C(=O)C[C@]5(C6=C7C8=C([C@H](O[C@@H]([C@H]8O5)C)C)C(=C9C7=C(C3=C46)[C@@](O2)(CC9=O)O)O)O)O	Naphthopyranones	225.3306776
Xanthoaphin|C01863	591.1507972	-1	[M+HCOO]-	HNUPXDLGAHSVEQ-YSPTYUJLSA-N	C30H26O10	C[C@@H]1[C@@H]2C3=C([C@H](O1)C)C(=C4C(=O)C[C@]5(C6=C7C8=C([C@H](O[C@@H]([C@H]8O5)C)C)C(=C9C7=C(C3=C46)[C@@](O2)(CC9=O)O)O)O)O	Naphthopyranones	226.5793677
Xanthotoxin|C01864	215.0349588	-1	[M-H]-	QXKHYNVANLEOEG-UHFFFAOYSA-N	C12H8O4	COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	8-methoxypsoralens	146.6076205
Xanthotoxin|C01864	237.0169588	-1	[M+Na-2H]-	QXKHYNVANLEOEG-UHFFFAOYSA-N	C12H8O4	COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	8-methoxypsoralens	146.0994596
Xanthotoxin|C01864	261.0404588	-1	[M+HCOO]-	QXKHYNVANLEOEG-UHFFFAOYSA-N	C12H8O4	COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	8-methoxypsoralens	145.6422623
Zopolrestat|C01865	418.047847	-1	[M-H]-	BCSVCWVQNOXFGL-UHFFFAOYSA-N	C19H12F3N3O3S	C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O	Phthalazinones	184.0346177
Zopolrestat|C01865	440.029847	-1	[M+Na-2H]-	BCSVCWVQNOXFGL-UHFFFAOYSA-N	C19H12F3N3O3S	C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O	Phthalazinones	183.0441851
Zopolrestat|C01865	464.053347	-1	[M+HCOO]-	BCSVCWVQNOXFGL-UHFFFAOYSA-N	C19H12F3N3O3S	C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O	Phthalazinones	182.1089575
(+)-Sabinone|C01868	149.0971652	-1	[M-H]-	PBLWMCQDAGOTPV-SCZZXKLOSA-N	C10H14O	CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2	Bicyclic monoterpenoids	135.6886029
(+)-Sabinone|C01868	171.0791652	-1	[M+Na-2H]-	PBLWMCQDAGOTPV-SCZZXKLOSA-N	C10H14O	CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2	Bicyclic monoterpenoids	136.8162296
(+)-Sabinone|C01868	195.1026652	-1	[M+HCOO]-	PBLWMCQDAGOTPV-SCZZXKLOSA-N	C10H14O	CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2	Bicyclic monoterpenoids	138.1242797
(-)-Sympatol|C01869	166.0873288	-1	[M-H]-	YRCWQPVGYLYSOX-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	138.0782177
(-)-Sympatol|C01869	188.0693288	-1	[M+Na-2H]-	YRCWQPVGYLYSOX-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	139.2896628
(-)-Sympatol|C01869	212.0928288	-1	[M+HCOO]-	YRCWQPVGYLYSOX-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	140.6938473
Vicianin|C01870	426.1405462	-1	[M-H]-	YYYCJNDALLBNEG-GNRUMFBNSA-N	C19H25NO10	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O	Cyanogenic glycosides	192.7137742
Vicianin|C01870	448.1225462	-1	[M+Na-2H]-	YYYCJNDALLBNEG-GNRUMFBNSA-N	C19H25NO10	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O	Cyanogenic glycosides	193.080202
Vicianin|C01870	472.1460462	-1	[M+HCOO]-	YYYCJNDALLBNEG-GNRUMFBNSA-N	C19H25NO10	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O	Cyanogenic glycosides	193.6274017
1,4-Dithiane|C01871	118.9994423	-1	[M-H]-	LOZWAPSEEHRYPG-UHFFFAOYSA-N	C4H8S2	C1CSCCS1	Dithianes	130.6727713
1,4-Dithiane|C01871	140.9814423	-1	[M+Na-2H]-	LOZWAPSEEHRYPG-UHFFFAOYSA-N	C4H8S2	C1CSCCS1	Dithianes	134.4803038
1,4-Dithiane|C01871	165.0049423	-1	[M+HCOO]-	LOZWAPSEEHRYPG-UHFFFAOYSA-N	C4H8S2	C1CSCCS1	Dithianes	138.6791543
2-Iodophenol|C01874	218.9312128	-1	[M-H]-	KQDJTBPASNJQFQ-UHFFFAOYSA-N	C6H5IO	C1=CC=C(C(=C1)O)I	O-iodophenols	133.9036749
2-Iodophenol|C01874	240.9132128	-1	[M+Na-2H]-	KQDJTBPASNJQFQ-UHFFFAOYSA-N	C6H5IO	C1=CC=C(C(=C1)O)I	O-iodophenols	136.6601176
2-Iodophenol|C01874	264.9367128	-1	[M+HCOO]-	KQDJTBPASNJQFQ-UHFFFAOYSA-N	C6H5IO	C1=CC=C(C(=C1)O)I	O-iodophenols	139.7246461
2-Undecanone|C01875	169.1597655	-1	[M-H]-	KYWIYKKSMDLRDC-UHFFFAOYSA-N	C11H22O	CCCCCCCCCC(=O)C	Ketones	147.243799
2-Undecanone|C01875	191.1417655	-1	[M+Na-2H]-	KYWIYKKSMDLRDC-UHFFFAOYSA-N	C11H22O	CCCCCCCCCC(=O)C	Ketones	148.9893183
2-Undecanone|C01875	215.1652655	-1	[M+HCOO]-	KYWIYKKSMDLRDC-UHFFFAOYSA-N	C11H22O	CCCCCCCCCC(=O)C	Ketones	150.9979508
3-Oxosteroid|C01876	273.2223658	-1	[M-H]-	VMNRNUNYBVFVQI-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C	Androgens and derivatives	177.2165758
3-Oxosteroid|C01876	295.2043658	-1	[M+Na-2H]-	VMNRNUNYBVFVQI-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C	Androgens and derivatives	177.3666762
3-Oxosteroid|C01876	319.2278658	-1	[M+HCOO]-	VMNRNUNYBVFVQI-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C	Androgens and derivatives	177.6642002
4-Oxoproline|C01877	128.0352931	-1	[M-H]-	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	C5H7NO3	C1[C@H](NCC1=O)C(=O)O	Proline and derivatives	122.1677449
4-Oxoproline|C01877	150.0172931	-1	[M+Na-2H]-	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	C5H7NO3	C1[C@H](NCC1=O)C(=O)O	Proline and derivatives	124.1934827
4-Oxoproline|C01877	174.0407931	-1	[M+HCOO]-	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	C5H7NO3	C1[C@H](NCC1=O)C(=O)O	Proline and derivatives	126.4631684
5-Oxoproline|C01879	128.0352931	-1	[M-H]-	ODHCTXKNWHHXJC-VKHMYHEASA-N	C5H7NO3	C1CC(=O)N[C@@H]1C(=O)O	Alpha amino acids and derivatives	122.2122266
5-Oxoproline|C01879	150.0172931	-1	[M+Na-2H]-	ODHCTXKNWHHXJC-VKHMYHEASA-N	C5H7NO3	C1CC(=O)N[C@@H]1C(=O)O	Alpha amino acids and derivatives	124.2312003
5-Oxoproline|C01879	174.0407931	-1	[M+HCOO]-	ODHCTXKNWHHXJC-VKHMYHEASA-N	C5H7NO3	C1CC(=O)N[C@@H]1C(=O)O	Alpha amino acids and derivatives	126.4935111
epsilon-Caprolactone|C01880	113.0607796	-1	[M-H]-	PAPBSGBWRJIAAV-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)OCC1	Lactones	123.5866832
epsilon-Caprolactone|C01880	135.0427796	-1	[M+Na-2H]-	PAPBSGBWRJIAAV-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)OCC1	Lactones	126.1174424
epsilon-Caprolactone|C01880	159.0662796	-1	[M+HCOO]-	PAPBSGBWRJIAAV-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)OCC1	Lactones	128.9383955
7-Oxosteroid|C01881	273.2223658	-1	[M-H]-	YNUYWCOVJOACSH-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3C(CC2)C4(CCCCC4CC3=O)C	Androstane steroids	177.2131816
7-Oxosteroid|C01881	295.2043658	-1	[M+Na-2H]-	YNUYWCOVJOACSH-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3C(CC2)C4(CCCCC4CC3=O)C	Androstane steroids	177.3382424
7-Oxosteroid|C01881	319.2278658	-1	[M+HCOO]-	YNUYWCOVJOACSH-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3C(CC2)C4(CCCCC4CC3=O)C	Androstane steroids	177.6071807
ADP-D-ribose|C01882	558.0643739	-1	[M-H]-	SDMADEZQMYCSNO-KEOHHSTQSA-N	C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O	Purine nucleotide sugars	205.2564284
ADP-D-ribose|C01882	580.0463739	-1	[M+Na-2H]-	SDMADEZQMYCSNO-KEOHHSTQSA-N	C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O	Purine nucleotide sugars	205.9423667
ADP-D-ribose|C01882	604.0698739	-1	[M+HCOO]-	SDMADEZQMYCSNO-KEOHHSTQSA-N	C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O	Purine nucleotide sugars	206.8411984
Aminoacetone|C01888	72.0454639	-1	[M-H]-	BCDGQXUMWHRQCB-UHFFFAOYSA-N	C3H7NO	CC(=O)CN	Alpha-amino ketones	128.8265823
Aminoacetone|C01888	94.0274639	-1	[M+Na-2H]-	BCDGQXUMWHRQCB-UHFFFAOYSA-N	C3H7NO	CC(=O)CN	Alpha-amino ketones	134.4195983
Aminoacetone|C01888	118.0509639	-1	[M+HCOO]-	BCDGQXUMWHRQCB-UHFFFAOYSA-N	C3H7NO	CC(=O)CN	Alpha-amino ketones	140.5568173
Asparagusate|C01892	148.9736215	-1	[M-H]-	AYGMEFRECNWRJC-UHFFFAOYSA-N	C4H6O2S2	C1C(CSS1)C(=O)O	1,2-dithiolane-4-carboxylic acids	128.9891429
Asparagusate|C01892	170.9556215	-1	[M+Na-2H]-	AYGMEFRECNWRJC-UHFFFAOYSA-N	C4H6O2S2	C1C(CSS1)C(=O)O	1,2-dithiolane-4-carboxylic acids	131.5653938
Asparagusate|C01892	194.9791215	-1	[M+HCOO]-	AYGMEFRECNWRJC-UHFFFAOYSA-N	C4H6O2S2	C1C(CSS1)C(=O)O	1,2-dithiolane-4-carboxylic acids	134.4296237
Biotin amide|C01893	242.0968479	-1	[M-H]-	XFLVBMBRLSCJAI-ZKWXMUAHSA-N	C10H17N3O2S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2	Biotin and derivatives	159.0963674
Biotin amide|C01893	264.0788479	-1	[M+Na-2H]-	XFLVBMBRLSCJAI-ZKWXMUAHSA-N	C10H17N3O2S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2	Biotin and derivatives	159.3771962
Biotin amide|C01893	288.1023479	-1	[M+HCOO]-	XFLVBMBRLSCJAI-ZKWXMUAHSA-N	C10H17N3O2S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2	Biotin and derivatives	159.79682
Biotinyl-CoA|C01894	992.1855081	-1	[M-H]-	WNMONPKUDXWVKE-AJQVAGRLSA-N	C31H50N9O18P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O	2,3,4-saturated fatty acyl CoAs	260.6074755
Biotinyl-CoA|C01894	1014.167508	-1	[M+Na-2H]-	WNMONPKUDXWVKE-AJQVAGRLSA-N	C31H50N9O18P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O	2,3,4-saturated fatty acyl CoAs	265.5129549
Biotinyl-CoA|C01894	1038.191008	-1	[M+HCOO]-	WNMONPKUDXWVKE-AJQVAGRLSA-N	C31H50N9O18P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O	2,3,4-saturated fatty acyl CoAs	270.8854384
Camptothecin|C01897	347.1037071	-1	[M-H]-	VSJKWCGYPAHWDS-FQEVSTJZSA-N	C20H16N2O4	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	Camptothecins	189.2885223
Camptothecin|C01897	369.0857071	-1	[M+Na-2H]-	VSJKWCGYPAHWDS-FQEVSTJZSA-N	C20H16N2O4	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	Camptothecins	188.7981124
Camptothecin|C01897	393.1092071	-1	[M+HCOO]-	VSJKWCGYPAHWDS-FQEVSTJZSA-N	C20H16N2O4	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	Camptothecins	188.4116392
Cycloartenol|C01902	425.3788666	-1	[M-H]-	ONQRKEUAIJMULO-YBXTVTTCSA-N	C30H50O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C	Cycloartanols and derivatives	212.2164304
Cycloartenol|C01902	447.3608666	-1	[M+Na-2H]-	ONQRKEUAIJMULO-YBXTVTTCSA-N	C30H50O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C	Cycloartanols and derivatives	214.2697958
Cycloartenol|C01902	471.3843666	-1	[M+HCOO]-	ONQRKEUAIJMULO-YBXTVTTCSA-N	C30H50O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C	Cycloartanols and derivatives	216.6860918
D-Hamamelose|C01906	179.0560882	-1	[M-H]-	LPZIZDWZKIXVRZ-DUVQVXGLSA-N	C6H12O6	C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O	Monosaccharides	130.4700159
D-Hamamelose|C01906	201.0380882	-1	[M+Na-2H]-	LPZIZDWZKIXVRZ-DUVQVXGLSA-N	C6H12O6	C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O	Monosaccharides	131.4919179
D-Hamamelose|C01906	225.0615882	-1	[M+HCOO]-	LPZIZDWZKIXVRZ-DUVQVXGLSA-N	C6H12O6	C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O	Monosaccharides	132.6809448
Daunorubicin|C01907	526.1718464	-1	[M-H]-	STQGQHZAVUOBTE-VGBVRHCVSA-N	C27H29NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	Anthracyclines	220.3509554
Daunorubicin|C01907	548.1538464	-1	[M+Na-2H]-	STQGQHZAVUOBTE-VGBVRHCVSA-N	C27H29NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	Anthracyclines	221.8755665
Daunorubicin|C01907	572.1773464	-1	[M+HCOO]-	STQGQHZAVUOBTE-VGBVRHCVSA-N	C27H29NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	Anthracyclines	223.7003427
Dethiobiotin|C01909	213.1244426	-1	[M-H]-	AUTOLBMXDDTRRT-UHFFFAOYSA-N	C10H18N2O3	CC1C(NC(=O)N1)CCCCCC(=O)O	Medium-chain fatty acids	151.8338782
Dethiobiotin|C01909	235.1064426	-1	[M+Na-2H]-	AUTOLBMXDDTRRT-UHFFFAOYSA-N	C10H18N2O3	CC1C(NC(=O)N1)CCCCCC(=O)O	Medium-chain fatty acids	152.4816378
Dethiobiotin|C01909	259.1299426	-1	[M+HCOO]-	AUTOLBMXDDTRRT-UHFFFAOYSA-N	C10H18N2O3	CC1C(NC(=O)N1)CCCCCC(=O)O	Medium-chain fatty acids	153.2957817
Erythromycin|C01912	732.4539417	-1	[M-H]-	ULGZDMOVFRHVEP-RWJQBGPGSA-N	C37H67NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	257.7336603
Erythromycin|C01912	754.4359417	-1	[M+Na-2H]-	ULGZDMOVFRHVEP-RWJQBGPGSA-N	C37H67NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	263.2896234
Erythromycin|C01912	778.4594417	-1	[M+HCOO]-	ULGZDMOVFRHVEP-RWJQBGPGSA-N	C37H67NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	269.4693916
Ferrocyanide|C01913	210.9460815	-1	[M-H]-	UETZVSHORCDDTH-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2]	NA	70.60627371
Ferrocyanide|C01913	232.9280815	-1	[M+Na-2H]-	UETZVSHORCDDTH-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2]	NA	73.53133711
Ferrocyanide|C01913	256.9515815	-1	[M+HCOO]-	UETZVSHORCDDTH-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2]	NA	76.75424801
Gentamicin A|C01917	467.2358436	-1	[M-H]-	LKKVGKXCMYHKSL-QVNYEEQUSA-N	C18H36N4O10	CN[C@H]1[C@@H](CO[C@@H]([C@@H]1O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N)N)O	Aminocyclitol glycosides	205.6836263
Gentamicin A|C01917	489.2178436	-1	[M+Na-2H]-	LKKVGKXCMYHKSL-QVNYEEQUSA-N	C18H36N4O10	CN[C@H]1[C@@H](CO[C@@H]([C@@H]1O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N)N)O	Aminocyclitol glycosides	205.5364681
Gentamicin A|C01917	513.2413436	-1	[M+HCOO]-	LKKVGKXCMYHKSL-QVNYEEQUSA-N	C18H36N4O10	CN[C@H]1[C@@H](CO[C@@H]([C@@H]1O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N)N)O	Aminocyclitol glycosides	205.5363424
Geranoyl-CoA|C01920	916.2123744	-1	[M-H]-	FWLPCGPDGSQPGT-RWOXWOGGSA-N	C31H50N7O17P3S	CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/C)C	Acyl CoAs	270.6993317
Geranoyl-CoA|C01920	938.1943744	-1	[M+Na-2H]-	FWLPCGPDGSQPGT-RWOXWOGGSA-N	C31H50N7O17P3S	CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/C)C	Acyl CoAs	275.9253102
Geranoyl-CoA|C01920	962.2178744	-1	[M+HCOO]-	FWLPCGPDGSQPGT-RWOXWOGGSA-N	C31H50N7O17P3S	CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/C)C	Acyl CoAs	281.6662929
Glycocholate|C01921	464.3017384	-1	[M-H]-	RFDAIACWWDREDC-FRVQLJSFSA-N	C26H43NO6	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Glycinated bile acids and derivatives	208.1047896
Glycocholate|C01921	486.2837384	-1	[M+Na-2H]-	RFDAIACWWDREDC-FRVQLJSFSA-N	C26H43NO6	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Glycinated bile acids and derivatives	210.1667501
Glycocholate|C01921	510.3072384	-1	[M+HCOO]-	RFDAIACWWDREDC-FRVQLJSFSA-N	C26H43NO6	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Glycinated bile acids and derivatives	212.5861538
Homoarginine|C01924	187.1200259	-1	[M-H]-	QUOGESRFPZDMMT-YFKPBYRVSA-N	C7H16N4O2	C(CCN=C(N)N)C[C@@H](C(=O)O)N	Alpha amino acids	140.66995
Homoarginine|C01924	209.1020259	-1	[M+Na-2H]-	QUOGESRFPZDMMT-YFKPBYRVSA-N	C7H16N4O2	C(CCN=C(N)N)C[C@@H](C(=O)O)N	Alpha amino acids	141.9385861
Homoarginine|C01924	233.1255259	-1	[M+HCOO]-	QUOGESRFPZDMMT-YFKPBYRVSA-N	C7H16N4O2	C(CCN=C(N)N)C[C@@H](C(=O)O)N	Alpha amino acids	143.4103509
Indomethacin|C01926	356.0694858	-1	[M-H]-	CGIGDMFJXJATDK-UHFFFAOYSA-N	C19H16ClNO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O	Benzoylindoles	181.3815352
Indomethacin|C01926	378.0514858	-1	[M+Na-2H]-	CGIGDMFJXJATDK-UHFFFAOYSA-N	C19H16ClNO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O	Benzoylindoles	180.6636857
Indomethacin|C01926	402.0749858	-1	[M+HCOO]-	CGIGDMFJXJATDK-UHFFFAOYSA-N	C19H16ClNO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O	Benzoylindoles	180.016681
Isoflavanone|C01927	223.0764297	-1	[M-H]-	RTRZOHKLISMNRD-UHFFFAOYSA-N	C15H12O2	C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3	Isoflavanones	154.6326336
Isoflavanone|C01927	245.0584297	-1	[M+Na-2H]-	RTRZOHKLISMNRD-UHFFFAOYSA-N	C15H12O2	C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3	Isoflavanones	154.0561509
Isoflavanone|C01927	269.0819297	-1	[M+HCOO]-	RTRZOHKLISMNRD-UHFFFAOYSA-N	C15H12O2	C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3	Isoflavanones	153.5374794
L-Histidinal|C01929	138.067262	-1	[M-H]-	VYOIELONWKIZJS-YFKPBYRVSA-N	C6H9N3O	C1=C(NC=N1)C[C@@H](C=O)N	Aralkylamines	127.2042294
L-Histidinal|C01929	160.049262	-1	[M+Na-2H]-	VYOIELONWKIZJS-YFKPBYRVSA-N	C6H9N3O	C1=C(NC=N1)C[C@@H](C=O)N	Aralkylamines	128.9039271
L-Histidinal|C01929	184.072762	-1	[M+HCOO]-	VYOIELONWKIZJS-YFKPBYRVSA-N	C6H9N3O	C1=C(NC=N1)C[C@@H](C=O)N	Aralkylamines	130.8245217
L-Lysinamide|C01930	144.1142122	-1	[M-H]-	HKXLAGBDJVHRQG-YFKPBYRVSA-N	C6H15N3O	C(CCN)C[C@@H](C(=O)N)N	Alpha amino acid amides	128.2297324
L-Lysinamide|C01930	166.0962122	-1	[M+Na-2H]-	HKXLAGBDJVHRQG-YFKPBYRVSA-N	C6H15N3O	C(CCN)C[C@@H](C(=O)N)N	Alpha amino acid amides	130.3720245
L-Lysinamide|C01930	190.1197122	-1	[M+HCOO]-	HKXLAGBDJVHRQG-YFKPBYRVSA-N	C6H15N3O	C(CCN)C[C@@H](C(=O)N)N	Alpha amino acid amides	132.7820967
L-Norleucine|C01933	130.0873288	-1	[M-H]-	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	C6H13NO2	CCCC[C@@H](C(=O)O)N	L-alpha-amino acids	128.3546718
L-Norleucine|C01933	152.0693288	-1	[M+Na-2H]-	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	C6H13NO2	CCCC[C@@H](C(=O)O)N	L-alpha-amino acids	131.0307524
L-Norleucine|C01933	176.0928288	-1	[M+HCOO]-	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	C6H13NO2	CCCC[C@@H](C(=O)O)N	L-alpha-amino acids	134.0173258
Maltohexaose|C01936	989.3202057	-1	[M-H]-	OCIBBXPLUVYKCH-LIGGPISVSA-N	C36H62O31	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)CO)CO)O)O)O)O	Oligosaccharides	280.7747779
Maltohexaose|C01936	1011.302206	-1	[M+Na-2H]-	OCIBBXPLUVYKCH-LIGGPISVSA-N	C36H62O31	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)CO)CO)O)O)O)O	Oligosaccharides	285.2217401
Maltohexaose|C01936	1035.325706	-1	[M+HCOO]-	OCIBBXPLUVYKCH-LIGGPISVSA-N	C36H62O31	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)CO)CO)O)O)O)O	Oligosaccharides	290.1739993
Methotrexate|C01937	453.164016	-1	[M-H]-	FBOZXECLQNJBKD-ZDUSSCGKSA-N	C20H22N8O5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	199.1744242
Methotrexate|C01937	475.146016	-1	[M+Na-2H]-	FBOZXECLQNJBKD-ZDUSSCGKSA-N	C20H22N8O5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	199.8528532
Methotrexate|C01937	499.169516	-1	[M+HCOO]-	FBOZXECLQNJBKD-ZDUSSCGKSA-N	C20H22N8O5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	200.7403255
Naphthazarin|C01938	191.0349588	-1	[M-H]-	HQFIIOPDBQMRIE-UHFFFAOYSA-N	C10H8O4	C1CC(=O)C2=C(C=CC(=C2C1=O)O)O	NA	137.8452151
Naphthazarin|C01938	213.0169588	-1	[M+Na-2H]-	HQFIIOPDBQMRIE-UHFFFAOYSA-N	C10H8O4	C1CC(=O)C2=C(C=CC(=C2C1=O)O)O	NA	138.0338289
Naphthazarin|C01938	237.0404588	-1	[M+HCOO]-	HQFIIOPDBQMRIE-UHFFFAOYSA-N	C10H8O4	C1CC(=O)C2=C(C=CC(=C2C1=O)O)O	NA	138.3217874
Nonanoyl-CoA|C01942	906.2280245	-1	[M-H]-	WLDUTYVSAGSKIV-FUEUKBNZSA-N	C30H52N7O17P3S	CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	270.4634562
Nonanoyl-CoA|C01942	928.2100245	-1	[M+Na-2H]-	WLDUTYVSAGSKIV-FUEUKBNZSA-N	C30H52N7O17P3S	CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	275.493563
Nonanoyl-CoA|C01942	952.2335245	-1	[M+HCOO]-	WLDUTYVSAGSKIV-FUEUKBNZSA-N	C30H52N7O17P3S	CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	281.0335002
Obtusifoliol|C01943	425.3788666	-1	[M-H]-	MMNYKQIDRZNIKT-VSADUBDNSA-N	C30H50O	C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C	Ergosterols and derivatives	210.2263757
Obtusifoliol|C01943	447.3608666	-1	[M+Na-2H]-	MMNYKQIDRZNIKT-VSADUBDNSA-N	C30H50O	C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C	Ergosterols and derivatives	212.5143241
Obtusifoliol|C01943	471.3843666	-1	[M+HCOO]-	MMNYKQIDRZNIKT-VSADUBDNSA-N	C30H50O	C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C	Ergosterols and derivatives	215.1857829
Octanoyl-CoA|C01944	892.2123744	-1	[M-H]-	KQMZYOXOBSXMII-CECATXLMSA-N	C29H50N7O17P3S	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	266.0898505
Octanoyl-CoA|C01944	914.1943744	-1	[M+Na-2H]-	KQMZYOXOBSXMII-CECATXLMSA-N	C29H50N7O17P3S	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	270.9419253
Octanoyl-CoA|C01944	938.2178744	-1	[M+HCOO]-	KQMZYOXOBSXMII-CECATXLMSA-N	C29H50N7O17P3S	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	276.294236
Okadaic acid|C01945	803.4586928	-1	[M-H]-	QNDVLZJODHBUFM-AAWJMCDUSA-N	C44H68O13	C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O	Ketals	286.0579306
Okadaic acid|C01945	825.4406928	-1	[M+Na-2H]-	QNDVLZJODHBUFM-AAWJMCDUSA-N	C44H68O13	C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O	Ketals	293.1565775
Okadaic acid|C01945	849.4641928	-1	[M+HCOO]-	QNDVLZJODHBUFM-AAWJMCDUSA-N	C44H68O13	C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O	Ketals	300.9643792
Oleandomycin|C01946	686.4120769	-1	[M-H]-	RZPAKFUAFGMUPI-QESOVKLGSA-N	C35H61NO12	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	Aminoglycosides	246.8163954
Oleandomycin|C01946	708.3940769	-1	[M+Na-2H]-	RZPAKFUAFGMUPI-QESOVKLGSA-N	C35H61NO12	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	Aminoglycosides	251.578538
Oleandomycin|C01946	732.4175769	-1	[M+HCOO]-	RZPAKFUAFGMUPI-QESOVKLGSA-N	C35H61NO12	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	Aminoglycosides	256.9078357
Pentadecanal|C01948	225.2223658	-1	[M-H]-	XGQJZNCFDLXSIJ-UHFFFAOYSA-N	C15H30O	CCCCCCCCCCCCCCC=O	Fatty aldehydes	164.6744853
Pentadecanal|C01948	247.2043658	-1	[M+Na-2H]-	XGQJZNCFDLXSIJ-UHFFFAOYSA-N	C15H30O	CCCCCCCCCCCCCCC=O	Fatty aldehydes	165.8942854
Pentadecanal|C01948	271.2278658	-1	[M+HCOO]-	XGQJZNCFDLXSIJ-UHFFFAOYSA-N	C15H30O	CCCCCCCCCCCCCCC=O	Fatty aldehydes	167.3640217
Pentan-2-one|C01949	85.06586502	-1	[M-H]-	XNLICIUVMPYHGG-UHFFFAOYSA-N	C5H10O	CCCC(=O)C	Ketones	129.9876797
Pentan-2-one|C01949	107.047865	-1	[M+Na-2H]-	XNLICIUVMPYHGG-UHFFFAOYSA-N	C5H10O	CCCC(=O)C	Ketones	134.6100305
Pentan-2-one|C01949	131.071365	-1	[M+HCOO]-	XNLICIUVMPYHGG-UHFFFAOYSA-N	C5H10O	CCCC(=O)C	Ketones	139.7010598
Picolinamide|C01950	121.0407129	-1	[M-H]-	IBBMAWULFFBRKK-UHFFFAOYSA-N	C6H6N2O	C1=CC=NC(=C1)C(=O)N	Pyridinecarboxamides	121.5034929
Picolinamide|C01950	143.0227129	-1	[M+Na-2H]-	IBBMAWULFFBRKK-UHFFFAOYSA-N	C6H6N2O	C1=CC=NC(=C1)C(=O)N	Pyridinecarboxamides	123.4927571
Picolinamide|C01950	167.0462129	-1	[M+HCOO]-	IBBMAWULFFBRKK-UHFFFAOYSA-N	C6H6N2O	C1=CC=NC(=C1)C(=O)N	Pyridinecarboxamides	125.7240309
Piperitenone|C01951	149.0971652	-1	[M-H]-	HKZQJZIFODOLFR-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C(=C(C)C)CC1	Menthane monoterpenoids	134.4014969
Piperitenone|C01951	171.0791652	-1	[M+Na-2H]-	HKZQJZIFODOLFR-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C(=C(C)C)CC1	Menthane monoterpenoids	135.8661192
Piperitenone|C01951	195.1026652	-1	[M+HCOO]-	HKZQJZIFODOLFR-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C(=C(C)C)CC1	Menthane monoterpenoids	137.5442888
Pregnenolone|C01953	315.2329305	-1	[M-H]-	ORNBQBCIOKFOEO-QGVNFLHTSA-N	C21H32O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	186.8909118
Pregnenolone|C01953	337.2149305	-1	[M+Na-2H]-	ORNBQBCIOKFOEO-QGVNFLHTSA-N	C21H32O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	187.3270601
Pregnenolone|C01953	361.2384305	-1	[M+HCOO]-	ORNBQBCIOKFOEO-QGVNFLHTSA-N	C21H32O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	187.9515379
Pyrazinamide|C01956	122.0359618	-1	[M-H]-	IPEHBUMCGVEMRF-UHFFFAOYSA-N	C5H5N3O	C1=CN=C(C=N1)C(=O)N	Pyrazines	120.9151948
Pyrazinamide|C01956	144.0179618	-1	[M+Na-2H]-	IPEHBUMCGVEMRF-UHFFFAOYSA-N	C5H5N3O	C1=CN=C(C=N1)C(=O)N	Pyrazines	123.0023177
Pyrazinamide|C01956	168.0414618	-1	[M+HCOO]-	IPEHBUMCGVEMRF-UHFFFAOYSA-N	C5H5N3O	C1=CN=C(C=N1)C(=O)N	Pyrazines	125.3327054
Secologanate|C01957	373.1139971	-1	[M-H]-	PUEUIRDVQIKCCG-ZASXJUAOSA-N	C16H22O10	C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC=O	Terpene glycosides	182.3431314
Secologanate|C01957	395.0959971	-1	[M+Na-2H]-	PUEUIRDVQIKCCG-ZASXJUAOSA-N	C16H22O10	C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC=O	Terpene glycosides	182.3294042
Secologanate|C01957	419.1194971	-1	[M+HCOO]-	PUEUIRDVQIKCCG-ZASXJUAOSA-N	C16H22O10	C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC=O	Terpene glycosides	182.4502104
Taurocyamine|C01959	166.0291622	-1	[M-H]-	JKLRIMRKZBSSED-UHFFFAOYSA-N	C3H9N3O3S	C(CS(=O)(=O)O)N=C(N)N	Organosulfonic acids	130.2414039
Taurocyamine|C01959	188.0111622	-1	[M+Na-2H]-	JKLRIMRKZBSSED-UHFFFAOYSA-N	C3H9N3O3S	C(CS(=O)(=O)O)N=C(N)N	Organosulfonic acids	132.6124179
Taurocyamine|C01959	212.0346622	-1	[M+HCOO]-	JKLRIMRKZBSSED-UHFFFAOYSA-N	C3H9N3O3S	C(CS(=O)(=O)O)N=C(N)N	Organosulfonic acids	135.2577425
Thalassemine|C01961	297.0969211	-1	[M-H]-	FRAIHXIYAIPKII-LURJTMIESA-N	C8H19N4O6P	CN(C)[C@@H](COP(=O)(O)OCCN=C(N)N)C(=O)O	L-alpha-amino acids	163.1812121
Thalassemine|C01961	319.0789211	-1	[M+Na-2H]-	FRAIHXIYAIPKII-LURJTMIESA-N	C8H19N4O6P	CN(C)[C@@H](COP(=O)(O)OCCN=C(N)N)C(=O)O	L-alpha-amino acids	164.0051036
Thalassemine|C01961	343.1024211	-1	[M+HCOO]-	FRAIHXIYAIPKII-LURJTMIESA-N	C8H19N4O6P	CN(C)[C@@H](COP(=O)(O)OCCN=C(N)N)C(=O)O	L-alpha-amino acids	165.0117302
Thiocysteine|C01962	151.9845205	-1	[M-H]-	XBKONSCREBSMCS-REOHCLBHSA-N	C3H7NO2S2	C([C@@H](C(=O)O)N)SS	Cysteine and derivatives	133.7275863
Thiocysteine|C01962	173.9665205	-1	[M+Na-2H]-	XBKONSCREBSMCS-REOHCLBHSA-N	C3H7NO2S2	C([C@@H](C(=O)O)N)SS	Cysteine and derivatives	137.0260556
Thiocysteine|C01962	197.9900205	-1	[M+HCOO]-	XBKONSCREBSMCS-REOHCLBHSA-N	C3H7NO2S2	C([C@@H](C(=O)O)N)SS	Cysteine and derivatives	140.6769625
Tolylacetate|C01963	149.0607796	-1	[M-H]-	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	C9H10O2	CC1=CC=C(C=C1)OC(=O)C	Phenol esters	131.2863888
Tolylacetate|C01963	171.0427796	-1	[M+Na-2H]-	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	C9H10O2	CC1=CC=C(C=C1)OC(=O)C	Phenol esters	132.6501163
Tolylacetate|C01963	195.0662796	-1	[M+HCOO]-	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	C9H10O2	CC1=CC=C(C=C1)OC(=O)C	Phenol esters	134.2105784
Tos-Ph-CH2Cl|C01964	279.0251784	-1	[M-H]-	SAIWYZORPMYQMI-UHFFFAOYSA-N	C14H13ClO2S	CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CCl	Tosyl compounds	158.4377773
Tos-Ph-CH2Cl|C01964	301.0071784	-1	[M+Na-2H]-	SAIWYZORPMYQMI-UHFFFAOYSA-N	C14H13ClO2S	CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CCl	Tosyl compounds	158.067309
Tos-Ph-CH2Cl|C01964	325.0306784	-1	[M+HCOO]-	SAIWYZORPMYQMI-UHFFFAOYSA-N	C14H13ClO2S	CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CCl	Tosyl compounds	157.7718887
Trimethoprim|C01965	289.1305906	-1	[M-H]-	IEDVJHCEMCRBQM-UHFFFAOYSA-N	C14H18N4O3	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	Anisoles	170.9738507
Trimethoprim|C01965	311.1125906	-1	[M+Na-2H]-	IEDVJHCEMCRBQM-UHFFFAOYSA-N	C14H18N4O3	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	Anisoles	171.0417785
Trimethoprim|C01965	335.1360906	-1	[M+HCOO]-	IEDVJHCEMCRBQM-UHFFFAOYSA-N	C14H18N4O3	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	Anisoles	171.2391721
Ubiquinone-9|C01967	793.6140118	-1	[M-H]-	UUGXJSBPSRROMU-WJNLUYJISA-N	C54H82O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Ubiquinones	250.699751
Ubiquinone-9|C01967	815.5960118	-1	[M+Na-2H]-	UUGXJSBPSRROMU-WJNLUYJISA-N	C54H82O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Ubiquinones	254.9020391
Ubiquinone-9|C01967	839.6195118	-1	[M+HCOO]-	UUGXJSBPSRROMU-WJNLUYJISA-N	C54H82O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Ubiquinones	259.5604455
Undecaprenol|C01968	763.7126037	-1	[M-H]-	VAJPCGVYTGDDAV-RPAYVJDFSA-N	C56H92	CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	NA	263.4739432
Undecaprenol|C01968	785.6946037	-1	[M+Na-2H]-	VAJPCGVYTGDDAV-RPAYVJDFSA-N	C56H92	CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	NA	265.2847808
Undecaprenol|C01968	809.7181037	-1	[M+HCOO]-	VAJPCGVYTGDDAV-RPAYVJDFSA-N	C56H92	CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	NA	267.3244353
Xanthommatin|C01969	422.0629645	-1	[M-H]-	QLAHWTNCEYYDRR-UHFFFAOYSA-N	C20H13N3O8	C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N	Phenoxazines	192.2943623
Xanthommatin|C01969	444.0449645	-1	[M+Na-2H]-	QLAHWTNCEYYDRR-UHFFFAOYSA-N	C20H13N3O8	C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N	Phenoxazines	192.0032532
Xanthommatin|C01969	468.0684645	-1	[M+HCOO]-	QLAHWTNCEYYDRR-UHFFFAOYSA-N	C20H13N3O8	C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N	Phenoxazines	191.833057
(R)-Mandelate|C01983	151.0400442	-1	[M-H]-	IWYDHOAUDWTVEP-SSDOTTSWSA-N	C8H8O3	C1=CC=C(C=C1)[C@H](C(=O)O)O	Benzene and substituted derivatives	128.8584023
(R)-Mandelate|C01983	173.0220442	-1	[M+Na-2H]-	IWYDHOAUDWTVEP-SSDOTTSWSA-N	C8H8O3	C1=CC=C(C=C1)[C@H](C(=O)O)O	Benzene and substituted derivatives	130.1512172
(R)-Mandelate|C01983	197.0455442	-1	[M+HCOO]-	IWYDHOAUDWTVEP-SSDOTTSWSA-N	C8H8O3	C1=CC=C(C=C1)[C@H](C(=O)O)O	Benzene and substituted derivatives	131.6329566
16-Oxosteroid|C01986	289.2172804	-1	[M-H]-	WDSIJVKJXHSMCM-UHFFFAOYSA-N	C19H30O2	CC12CCC3C(C1CC(=O)C2)CCC4C3(CCC(C4)O)C	Androgens and derivatives	178.9581464
16-Oxosteroid|C01986	311.1992804	-1	[M+Na-2H]-	WDSIJVKJXHSMCM-UHFFFAOYSA-N	C19H30O2	CC12CCC3C(C1CC(=O)C2)CCC4C3(CCC(C4)O)C	Androgens and derivatives	179.1513847
16-Oxosteroid|C01986	335.2227804	-1	[M+HCOO]-	WDSIJVKJXHSMCM-UHFFFAOYSA-N	C19H30O2	CC12CCC3C(C1CC(=O)C2)CCC4C3(CCC(C4)O)C	Androgens and derivatives	179.4996884
2-Aminophenol|C01987	108.0454639	-1	[M-H]-	CDAWCLOXVUBKRW-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C(=C1)N)O	Aniline and substituted anilines	118.9908463
2-Aminophenol|C01987	130.0274639	-1	[M+Na-2H]-	CDAWCLOXVUBKRW-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C(=C1)N)O	Aniline and substituted anilines	121.5550547
2-Aminophenol|C01987	154.0509639	-1	[M+HCOO]-	CDAWCLOXVUBKRW-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C(=C1)N)O	Aniline and substituted anilines	124.4050309
2-Nitrophenol|C01988	138.0196431	-1	[M-H]-	IQUPABOKLQSFBK-UHFFFAOYSA-N	C6H5NO3	C1=CC=C(C(=C1)[N+](=O)[O-])O	Nitrophenols	120.5812113
2-Nitrophenol|C01988	160.0016431	-1	[M+Na-2H]-	IQUPABOKLQSFBK-UHFFFAOYSA-N	C6H5NO3	C1=CC=C(C(=C1)[N+](=O)[O-])O	Nitrophenols	122.1064087
2-Nitrophenol|C01988	184.0251431	-1	[M+HCOO]-	IQUPABOKLQSFBK-UHFFFAOYSA-N	C6H5NO3	C1=CC=C(C(=C1)[N+](=O)[O-])O	Nitrophenols	123.8289152
3-Ethylmalate|C01989	161.0455235	-1	[M-H]-	JUCRENBZZQKFGK-UHFFFAOYSA-N	C6H10O5	CCC(C(C(=O)O)O)C(=O)O	Hydroxy fatty acids	129.2613836
3-Ethylmalate|C01989	183.0275235	-1	[M+Na-2H]-	JUCRENBZZQKFGK-UHFFFAOYSA-N	C6H10O5	CCC(C(C(=O)O)O)C(=O)O	Hydroxy fatty acids	131.1063163
3-Ethylmalate|C01989	207.0510235	-1	[M+HCOO]-	JUCRENBZZQKFGK-UHFFFAOYSA-N	C6H10O5	CCC(C(C(=O)O)O)C(=O)O	Hydroxy fatty acids	133.1874152
3-Oxalomalate|C01990	204.9989672	-1	[M-H]-	YILAUJBAPQXZGM-UHFFFAOYSA-N	C6H6O8	C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	133.0218667
3-Oxalomalate|C01990	226.9809672	-1	[M+Na-2H]-	YILAUJBAPQXZGM-UHFFFAOYSA-N	C6H6O8	C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	133.8135418
3-Oxalomalate|C01990	251.0044672	-1	[M+HCOO]-	YILAUJBAPQXZGM-UHFFFAOYSA-N	C6H6O8	C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	134.7541218
5'-Oxoinosine|C01993	265.0578195	-1	[M-H]-	UXDAQDIRNNXQHZ-KQYNXXCUSA-N	C10H10N4O5	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C=O)O)O	Purine nucleosides	157.1897174
5'-Oxoinosine|C01993	287.0398195	-1	[M+Na-2H]-	UXDAQDIRNNXQHZ-KQYNXXCUSA-N	C10H10N4O5	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C=O)O)O	Purine nucleosides	156.5639041
5'-Oxoinosine|C01993	311.0633195	-1	[M+HCOO]-	UXDAQDIRNNXQHZ-KQYNXXCUSA-N	C10H10N4O5	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C=O)O)O	Purine nucleosides	155.985227
Acetone oxime|C01995	72.0454639	-1	[M-H]-	PXAJQJMDEXJWFB-UHFFFAOYSA-N	C3H7NO	CC(=NO)C	Ketoximes	131.4029137
Acetone oxime|C01995	94.0274639	-1	[M+Na-2H]-	PXAJQJMDEXJWFB-UHFFFAOYSA-N	C3H7NO	CC(=NO)C	Ketoximes	137.0350451
Acetone oxime|C01995	118.0509639	-1	[M+HCOO]-	PXAJQJMDEXJWFB-UHFFFAOYSA-N	C3H7NO	CC(=NO)C	Ketoximes	143.215202
Acetylcholine|C01996	145.1108039	-1	[M-H]-	OIPILFWXSMYKGL-UHFFFAOYSA-N	C7H16NO2	CC(=O)OCC[N+](C)(C)C	Acyl cholines	143.7150788
Acetylcholine|C01996	167.0928039	-1	[M+Na-2H]-	OIPILFWXSMYKGL-UHFFFAOYSA-N	C7H16NO2	CC(=O)OCC[N+](C)(C)C	Acyl cholines	145.8547503
Acetylcholine|C01996	191.1163039	-1	[M+HCOO]-	OIPILFWXSMYKGL-UHFFFAOYSA-N	C7H16NO2	CC(=O)OCC[N+](C)(C)C	Acyl cholines	148.2421144
Aristolochene|C02004	203.180501	-1	[M-H]-	YONHOSLUBQJXPR-KCQAQPDRSA-N	C15H24	C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	157.5507436
Aristolochene|C02004	225.162501	-1	[M+Na-2H]-	YONHOSLUBQJXPR-KCQAQPDRSA-N	C15H24	C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	158.17403
Aristolochene|C02004	249.186001	-1	[M+HCOO]-	YONHOSLUBQJXPR-KCQAQPDRSA-N	C15H24	C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	158.9617581
Aspulvinone E|C02006	295.0611736	-1	[M-H]-	BNNVVTQUWNGKPH-ZROIWOOFSA-N	C17H12O5	C1=CC(=CC=C1/C=C\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)O)O	1-hydroxy-2-unsubstituted benzenoids	169.8027339
Aspulvinone E|C02006	317.0431736	-1	[M+Na-2H]-	BNNVVTQUWNGKPH-ZROIWOOFSA-N	C17H12O5	C1=CC(=CC=C1/C=C\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)O)O	1-hydroxy-2-unsubstituted benzenoids	169.2507474
Aspulvinone E|C02006	341.0666736	-1	[M+HCOO]-	BNNVVTQUWNGKPH-ZROIWOOFSA-N	C17H12O5	C1=CC(=CC=C1/C=C\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)O)O	1-hydroxy-2-unsubstituted benzenoids	168.7841302
Aspulvinone G|C02007	311.0560882	-1	[M-H]-	LNJMXTRRBBPZDK-AUWJEWJLSA-N	C17H12O6	C1=CC(=CC=C1/C=C\2/C(=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O)O	Resorcinols	172.2507716
Aspulvinone G|C02007	333.0380882	-1	[M+Na-2H]-	LNJMXTRRBBPZDK-AUWJEWJLSA-N	C17H12O6	C1=CC(=CC=C1/C=C\2/C(=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O)O	Resorcinols	171.7502889
Aspulvinone G|C02007	357.0615882	-1	[M+HCOO]-	LNJMXTRRBBPZDK-AUWJEWJLSA-N	C17H12O6	C1=CC(=CC=C1/C=C\2/C(=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O)O	Resorcinols	171.3426889
Aspulvinone H|C02008	431.1863742	-1	[M-H]-	LFDYHAWYVIBCDT-OYKKKHCWSA-N	C27H28O5	CC(=CCC1=C(C=CC(=C1)/C=C\2/C(=C(C(=O)O2)C3=CC(=C(C=C3)O)CC=C(C)C)O)O)C	1-hydroxy-2-unsubstituted benzenoids	202.6611506
Aspulvinone H|C02008	453.1683742	-1	[M+Na-2H]-	LFDYHAWYVIBCDT-OYKKKHCWSA-N	C27H28O5	CC(=CCC1=C(C=CC(=C1)/C=C\2/C(=C(C(=O)O2)C3=CC(=C(C=C3)O)CC=C(C)C)O)O)C	1-hydroxy-2-unsubstituted benzenoids	203.3236303
Aspulvinone H|C02008	477.1918742	-1	[M+HCOO]-	LFDYHAWYVIBCDT-OYKKKHCWSA-N	C27H28O5	CC(=CCC1=C(C=CC(=C1)/C=C\2/C(=C(C(=O)O2)C3=CC(=C(C=C3)O)CC=C(C)C)O)O)C	1-hydroxy-2-unsubstituted benzenoids	204.2247522
Benzimidazole|C02009	117.0457982	-1	[M-H]-	HYZJCKYKOHLVJF-UHFFFAOYSA-N	C7H6N2	C1=CC=C2C(=C1)NC=N2	Benzimidazoles	119.8150545
Benzimidazole|C02009	139.0277982	-1	[M+Na-2H]-	HYZJCKYKOHLVJF-UHFFFAOYSA-N	C7H6N2	C1=CC=C2C(=C1)NC=N2	Benzimidazoles	121.3526592
Benzimidazole|C02009	163.0512982	-1	[M+HCOO]-	HYZJCKYKOHLVJF-UHFFFAOYSA-N	C7H6N2	C1=CC=C2C(=C1)NC=N2	Benzimidazoles	123.0866514
Blasticidin S|C02010	421.1953161	-1	[M-H]-	CXNPLSGKWMLZPZ-LBLJTAPMSA-N	C17H26N8O5	CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N	Beta amino acids and derivatives	195.6790818
Blasticidin S|C02010	443.1773161	-1	[M+Na-2H]-	CXNPLSGKWMLZPZ-LBLJTAPMSA-N	C17H26N8O5	CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N	Beta amino acids and derivatives	196.383148
Blasticidin S|C02010	467.2008161	-1	[M+HCOO]-	CXNPLSGKWMLZPZ-LBLJTAPMSA-N	C17H26N8O5	CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N	Beta amino acids and derivatives	197.2993564
Cellotetraose|C02013	665.2145587	-1	[M-H]-	LUEWUZLMQUOBSB-YQGOCCRESA-N	C24H42O21	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O	Oligosaccharides	226.5540552
Cellotetraose|C02013	687.1965587	-1	[M+Na-2H]-	LUEWUZLMQUOBSB-YQGOCCRESA-N	C24H42O21	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O	Oligosaccharides	227.8579197
Cellotetraose|C02013	711.2200587	-1	[M+HCOO]-	LUEWUZLMQUOBSB-YQGOCCRESA-N	C24H42O21	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O	Oligosaccharides	229.4467097
Cyanopyrazine|C02018	104.0253971	-1	[M-H]-	PMSVVUSIPKHUMT-UHFFFAOYSA-N	C5H3N3	C1=CN=C(C=N1)C#N	Pyrazines	118.2052485
Cyanopyrazine|C02018	126.0073971	-1	[M+Na-2H]-	PMSVVUSIPKHUMT-UHFFFAOYSA-N	C5H3N3	C1=CN=C(C=N1)C#N	Pyrazines	120.7113419
Cyanopyrazine|C02018	150.0308971	-1	[M+HCOO]-	PMSVVUSIPKHUMT-UHFFFAOYSA-N	C5H3N3	C1=CN=C(C=N1)C#N	Pyrazines	123.4938488
Cyclopentanol|C02020	85.06586502	-1	[M-H]-	XCIXKGXIYUWCLL-UHFFFAOYSA-N	C5H10O	C1CCC(C1)O	Cyclopentanols	118.3428333
Cyclopentanol|C02020	107.047865	-1	[M+Na-2H]-	XCIXKGXIYUWCLL-UHFFFAOYSA-N	C5H10O	C1CCC(C1)O	Cyclopentanols	122.1573641
Cyclopentanol|C02020	131.071365	-1	[M+HCOO]-	XCIXKGXIYUWCLL-UHFFFAOYSA-N	C5H10O	C1CCC(C1)O	Cyclopentanols	126.363934
D-Erythrulose|C02022	119.0349588	-1	[M-H]-	UQPHVQVXLPRNCX-GSVOUGTGSA-N	C4H8O4	C([C@H](C(=O)CO)O)O	Monosaccharides	120.973394
D-Erythrulose|C02022	141.0169588	-1	[M+Na-2H]-	UQPHVQVXLPRNCX-GSVOUGTGSA-N	C4H8O4	C([C@H](C(=O)CO)O)O	Monosaccharides	124.1300768
D-Erythrulose|C02022	165.0404588	-1	[M+HCOO]-	UQPHVQVXLPRNCX-GSVOUGTGSA-N	C4H8O4	C([C@H](C(=O)CO)O)O	Monosaccharides	127.6261425
Deoxycytosine|C02026	96.05669728	-1	[M-H]-	KQYVZLXCACFZRW-UHFFFAOYSA-N	C4H7N3	C1NC(=CC=N1)N	NA	115.1226785
Deoxycytosine|C02026	118.0386973	-1	[M+Na-2H]-	KQYVZLXCACFZRW-UHFFFAOYSA-N	C4H7N3	C1NC(=CC=N1)N	NA	118.2266101
Deoxycytosine|C02026	142.0621973	-1	[M+HCOO]-	KQYVZLXCACFZRW-UHFFFAOYSA-N	C4H7N3	C1NC(=CC=N1)N	NA	121.6596335
Deoxylimonate|C02027	471.2024182	-1	[M-H]-	NLNLACOJSWLNHE-DYNITIQCSA-N	C26H32O8	CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)O)(C)C)C)C5=COC=C5	Limonoids	214.4662631
Deoxylimonate|C02027	493.1844182	-1	[M+Na-2H]-	NLNLACOJSWLNHE-DYNITIQCSA-N	C26H32O8	CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)O)(C)C)C)C5=COC=C5	Limonoids	215.6353537
Deoxylimonate|C02027	517.2079182	-1	[M+HCOO]-	NLNLACOJSWLNHE-DYNITIQCSA-N	C26H32O8	CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)O)(C)C)C)C5=COC=C5	Limonoids	217.0736269
Dihydrozeatin|C02029	220.1203602	-1	[M-H]-	XXFACTAYGKKOQB-ZETCQYMHSA-N	C10H15N5O	C[C@@H](CCNC1=NC=NC2=C1NC=N2)CO	6-alkylaminopurines	152.3662367
Dihydrozeatin|C02029	242.1023602	-1	[M+Na-2H]-	XXFACTAYGKKOQB-ZETCQYMHSA-N	C10H15N5O	C[C@@H](CCNC1=NC=NC2=C1NC=N2)CO	6-alkylaminopurines	152.6097306
Dihydrozeatin|C02029	266.1258602	-1	[M+HCOO]-	XXFACTAYGKKOQB-ZETCQYMHSA-N	C10H15N5O	C[C@@H](CCNC1=NC=NC2=C1NC=N2)CO	6-alkylaminopurines	152.9709576
Farnesoyl-CoA|C02030	984.2749747	-1	[M-H]-	JJFLTPJLELNRAZ-HKVUSDLYSA-N	C36H58N7O17P3S	CC(=CCC/C(=C/CC/C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/C)/C)C	Acyl CoAs	289.6647599
Farnesoyl-CoA|C02030	1006.256975	-1	[M+Na-2H]-	JJFLTPJLELNRAZ-HKVUSDLYSA-N	C36H58N7O17P3S	CC(=CCC/C(=C/CC/C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/C)/C)C	Acyl CoAs	295.5610385
Farnesoyl-CoA|C02030	1030.280475	-1	[M+HCOO]-	JJFLTPJLELNRAZ-HKVUSDLYSA-N	C36H58N7O17P3S	CC(=CCC/C(=C/CC/C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/C)/C)C	Acyl CoAs	301.9941932
Gentamicin C2|C02033	462.293299	-1	[M-H]-	XUFIWSHGXVLULG-IDLVJFIQSA-N	C20H41N5O7	C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N	Aminocyclitol glycosides	213.9250529
Gentamicin C2|C02033	484.275299	-1	[M+Na-2H]-	XUFIWSHGXVLULG-IDLVJFIQSA-N	C20H41N5O7	C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N	Aminocyclitol glycosides	214.3702498
Gentamicin C2|C02033	508.298799	-1	[M+HCOO]-	XUFIWSHGXVLULG-IDLVJFIQSA-N	C20H41N5O7	C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N	Aminocyclitol glycosides	215.0183161
Gibberellin A19|C02034	361.1656388	-1	[M-H]-	VNCQCPQAMDQEBY-YCXUMCKNSA-N	C20H26O6	C[C@]1(CCC[C@@]2(C1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O	C20-gibberellin 6-carboxylic acids	187.1414216
Gibberellin A19|C02034	383.1476388	-1	[M+Na-2H]-	VNCQCPQAMDQEBY-YCXUMCKNSA-N	C20H26O6	C[C@]1(CCC[C@@]2(C1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O	C20-gibberellin 6-carboxylic acids	187.1420635
Gibberellin A19|C02034	407.1711388	-1	[M+HCOO]-	VNCQCPQAMDQEBY-YCXUMCKNSA-N	C20H26O6	C[C@]1(CCC[C@@]2(C1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O	C20-gibberellin 6-carboxylic acids	187.2835964
Gibberellin A20|C02035	331.1550741	-1	[M-H]-	OXFPYCSNYOFUCH-LUGKBOQRSA-N	C19H24O5	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	182.788564
Gibberellin A20|C02035	353.1370741	-1	[M+Na-2H]-	OXFPYCSNYOFUCH-LUGKBOQRSA-N	C19H24O5	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	182.4719925
Gibberellin A20|C02035	377.1605741	-1	[M+HCOO]-	OXFPYCSNYOFUCH-LUGKBOQRSA-N	C19H24O5	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	182.2626041
Glycylglycine|C02037	131.0461922	-1	[M-H]-	YMAWOPBAYDPSLA-UHFFFAOYSA-N	C4H8N2O3	C(C(=O)NCC(=O)O)N	Dipeptides	123.5930763
Glycylglycine|C02037	153.0281922	-1	[M+Na-2H]-	YMAWOPBAYDPSLA-UHFFFAOYSA-N	C4H8N2O3	C(C(=O)NCC(=O)O)N	Dipeptides	126.2994672
Glycylglycine|C02037	177.0516922	-1	[M+HCOO]-	YMAWOPBAYDPSLA-UHFFFAOYSA-N	C4H8N2O3	C(C(=O)NCC(=O)O)N	Dipeptides	129.3049973
Hydroxyindole|C02040	132.0454639	-1	[M-H]-	NLMQHXUGJIAKTH-UHFFFAOYSA-N	C8H7NO	C1=CC2=C(C=CN2)C(=C1)O	Hydroxyindoles	122.1089512
Hydroxyindole|C02040	154.0274639	-1	[M+Na-2H]-	NLMQHXUGJIAKTH-UHFFFAOYSA-N	C8H7NO	C1=CC2=C(C=CN2)C(=C1)O	Hydroxyindoles	123.205777
Hydroxyindole|C02040	178.0509639	-1	[M+HCOO]-	NLMQHXUGJIAKTH-UHFFFAOYSA-N	C8H7NO	C1=CC2=C(C=CN2)C(=C1)O	Hydroxyindoles	124.4674708
Eicosanoyl-CoA|C02041	1060.400175	-1	[M-H]-	JYLSVNBJLYCSSW-IBYUJNRCSA-N	C41H74N7O17P3S	CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	298.9873735
Eicosanoyl-CoA|C02041	1082.382175	-1	[M+Na-2H]-	JYLSVNBJLYCSSW-IBYUJNRCSA-N	C41H74N7O17P3S	CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	304.6761835
Eicosanoyl-CoA|C02041	1106.405675	-1	[M+HCOO]-	JYLSVNBJLYCSSW-IBYUJNRCSA-N	C41H74N7O17P3S	CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	310.8600535
Indolelactate|C02043	204.0665933	-1	[M-H]-	XGILAAMKEQUXLS-UHFFFAOYSA-N	C11H11NO3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	145.751386
Indolelactate|C02043	226.0485933	-1	[M+Na-2H]-	XGILAAMKEQUXLS-UHFFFAOYSA-N	C11H11NO3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	145.8568216
Indolelactate|C02043	250.0720933	-1	[M+HCOO]-	XGILAAMKEQUXLS-UHFFFAOYSA-N	C11H11NO3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	146.0685932
Linoleoyl-CoA|C02050	1028.337575	-1	[M-H]-	YECLLIMZHNYFCK-RRNJGNTNSA-N	C39H66N7O17P3S	CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	304.5059437
Linoleoyl-CoA|C02050	1050.319575	-1	[M+Na-2H]-	YECLLIMZHNYFCK-RRNJGNTNSA-N	C39H66N7O17P3S	CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	310.7083186
Linoleoyl-CoA|C02050	1074.343075	-1	[M+HCOO]-	YECLLIMZHNYFCK-RRNJGNTNSA-N	C39H66N7O17P3S	CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	317.4447117
Phylloquinone|C02059	449.3424811	-1	[M-H]-	MBWXNTAXLNYFJB-LKUDQCMESA-N	C31H46O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C	Vitamin K compounds	216.90841
Phylloquinone|C02059	471.3244811	-1	[M+Na-2H]-	MBWXNTAXLNYFJB-LKUDQCMESA-N	C31H46O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C	Vitamin K compounds	219.7924791
Phylloquinone|C02059	495.3479811	-1	[M+HCOO]-	MBWXNTAXLNYFJB-LKUDQCMESA-N	C31H46O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C	Vitamin K compounds	223.1224644
Phytanoyl-CoA|C02060	1060.400175	-1	[M-H]-	NRJQGHHZMSOUEN-HZLKACBZSA-N	C41H74N7O17P3S	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	293.8130807
Phytanoyl-CoA|C02060	1082.382175	-1	[M+Na-2H]-	NRJQGHHZMSOUEN-HZLKACBZSA-N	C41H74N7O17P3S	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	300.1516803
Phytanoyl-CoA|C02060	1106.405675	-1	[M+HCOO]-	NRJQGHHZMSOUEN-HZLKACBZSA-N	C41H74N7O17P3S	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	307.016315
Prostanoic acid|C02064	309.2798808	-1	[M-H]-	WGJJROVFWIXTPA-OALUTQOASA-N	C20H38O2	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O	Long-chain fatty acids	187.9508068
Prostanoic acid|C02064	331.2618808	-1	[M+Na-2H]-	WGJJROVFWIXTPA-OALUTQOASA-N	C20H38O2	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O	Long-chain fatty acids	189.3732558
Prostanoic acid|C02064	355.2853808	-1	[M+HCOO]-	WGJJROVFWIXTPA-OALUTQOASA-N	C20H38O2	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O	Long-chain fatty acids	191.0910026
Pseudouridine|C02067	243.0622362	-1	[M-H]-	PTJWIQPHWPFNBW-GBNDHIKLSA-N	C9H12N2O6	C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	Nucleoside and nucleotide analogues	151.7399367
Pseudouridine|C02067	265.0442362	-1	[M+Na-2H]-	PTJWIQPHWPFNBW-GBNDHIKLSA-N	C9H12N2O6	C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	Nucleoside and nucleotide analogues	151.6460169
Pseudouridine|C02067	289.0677362	-1	[M+HCOO]-	PTJWIQPHWPFNBW-GBNDHIKLSA-N	C9H12N2O6	C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	Nucleoside and nucleotide analogues	151.6472101
Raucaffricine|C02074	511.2085662	-1	[M-H]-	OSJPGOJPRNTSHP-ICYIRATMSA-N	C27H32N2O8	C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Ajmaline-sarpagine alkaloids	213.8469757
Raucaffricine|C02074	533.1905662	-1	[M+Na-2H]-	OSJPGOJPRNTSHP-ICYIRATMSA-N	C27H32N2O8	C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Ajmaline-sarpagine alkaloids	215.0126089
Raucaffricine|C02074	557.2140662	-1	[M+HCOO]-	OSJPGOJPRNTSHP-ICYIRATMSA-N	C27H32N2O8	C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Ajmaline-sarpagine alkaloids	216.4462849
Sedoheptulose|C02076	209.0666529	-1	[M-H]-	HAIWUXASLYEWLM-QTSLKERKSA-N	C7H14O7	C([C@@H]1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O)O	C-glycosyl compounds	138.1392998
Sedoheptulose|C02076	231.0486529	-1	[M+Na-2H]-	HAIWUXASLYEWLM-QTSLKERKSA-N	C7H14O7	C([C@@H]1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O)O	C-glycosyl compounds	138.6522468
Sedoheptulose|C02076	255.0721529	-1	[M+HCOO]-	HAIWUXASLYEWLM-QTSLKERKSA-N	C7H14O7	C([C@@H]1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O)O	C-glycosyl compounds	139.3010901
Semicarbazide|C02077	74.03596182	-1	[M-H]-	DUIOPKIIICUYRZ-UHFFFAOYSA-N	CH5N3O	C(=O)(N)NN	Carboximidic acids and derivatives	125.6739889
Semicarbazide|C02077	96.01796182	-1	[M+Na-2H]-	DUIOPKIIICUYRZ-UHFFFAOYSA-N	CH5N3O	C(=O)(N)NN	Carboximidic acids and derivatives	131.4019806
Semicarbazide|C02077	120.0414618	-1	[M+HCOO]-	DUIOPKIIICUYRZ-UHFFFAOYSA-N	CH5N3O	C(=O)(N)NN	Carboximidic acids and derivatives	137.6787376
Spectinomycin|C02078	331.1510513	-1	[M-H]-	UNFWWIHTNXNPBV-WXKVUWSESA-N	C14H24N2O7	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O	1,4-dioxanes	178.762739
Spectinomycin|C02078	353.1330513	-1	[M+Na-2H]-	UNFWWIHTNXNPBV-WXKVUWSESA-N	C14H24N2O7	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O	1,4-dioxanes	178.6223337
Spectinomycin|C02078	377.1565513	-1	[M+HCOO]-	UNFWWIHTNXNPBV-WXKVUWSESA-N	C14H24N2O7	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O	1,4-dioxanes	178.5983774
Staurosporine|C02079	465.1931909	-1	[M-H]-	HKSZLNNOFSGOKW-ZGQXJOJZSA-N	C28H26N4O3	C[C@@]12[C@@H]([C@@H](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	Indolocarbazoles	217.3539897
Staurosporine|C02079	487.1751909	-1	[M+Na-2H]-	HKSZLNNOFSGOKW-ZGQXJOJZSA-N	C28H26N4O3	C[C@@]12[C@@H]([C@@H](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	Indolocarbazoles	217.5400021
Staurosporine|C02079	511.1986909	-1	[M+HCOO]-	HKSZLNNOFSGOKW-ZGQXJOJZSA-N	C28H26N4O3	C[C@@]12[C@@H]([C@@H](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	Indolocarbazoles	217.9056261
Stipitatonate|C02080	206.9934879	-1	[M-H]-	IECSWTFJOUGQFO-UHFFFAOYSA-N	C9H4O6	C1=C2C(=C(C=C(C1=O)O)O)C(=O)OC2=O	Tropolones	137.8787755
Stipitatonate|C02080	228.9754879	-1	[M+Na-2H]-	IECSWTFJOUGQFO-UHFFFAOYSA-N	C9H4O6	C1=C2C(=C(C=C(C1=O)O)O)C(=O)OC2=O	Tropolones	137.7889295
Stipitatonate|C02080	252.9989879	-1	[M+HCOO]-	IECSWTFJOUGQFO-UHFFFAOYSA-N	C9H4O6	C1=C2C(=C(C=C(C1=O)O)O)C(=O)OC2=O	Tropolones	137.7721567
Streptonigrin|C02081	505.1364638	-1	[M-H]-	DLWOTOMWYCRPLK-UVTDQMKNSA-N	C25H22N4O8	CC\1=C(NC(=C(/C1=C\2/C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C(=C(C4=O)N)OC)C(=O)O	NA	220.0933801
Streptonigrin|C02081	527.1184638	-1	[M+Na-2H]-	DLWOTOMWYCRPLK-UVTDQMKNSA-N	C25H22N4O8	CC\1=C(NC(=C(/C1=C\2/C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C(=C(C4=O)N)OC)C(=O)O	NA	221.4257061
Streptonigrin|C02081	551.1419638	-1	[M+HCOO]-	DLWOTOMWYCRPLK-UVTDQMKNSA-N	C25H22N4O8	CC\1=C(NC(=C(/C1=C\2/C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C(=C(C4=O)N)OC)C(=O)O	NA	223.0444514
Styrene oxide|C02083	119.0502149	-1	[M-H]-	AWMVMTVKBNGEAK-UHFFFAOYSA-N	C8H8O	C1C(O1)C2=CC=CC=C2	Benzene and substituted derivatives	122.6081272
Styrene oxide|C02083	141.0322149	-1	[M+Na-2H]-	AWMVMTVKBNGEAK-UHFFFAOYSA-N	C8H8O	C1C(O1)C2=CC=CC=C2	Benzene and substituted derivatives	124.0903607
Styrene oxide|C02083	165.0557149	-1	[M+HCOO]-	AWMVMTVKBNGEAK-UHFFFAOYSA-N	C8H8O	C1C(O1)C2=CC=CC=C2	Benzene and substituted derivatives	125.7715169
Tetrathionate|C02084	224.8661218	-1	[M-H]-	HPQYKCJIWQFJMS-UHFFFAOYSA-N	H2O6S4	OS(=O)(=O)SSS(=O)(=O)O	Non-metal tetrathionates	135.1948494
Tetrathionate|C02084	246.8481218	-1	[M+Na-2H]-	HPQYKCJIWQFJMS-UHFFFAOYSA-N	H2O6S4	OS(=O)(=O)SSS(=O)(=O)O	Non-metal tetrathionates	137.3856449
Tetrathionate|C02084	270.8716218	-1	[M+HCOO]-	HPQYKCJIWQFJMS-UHFFFAOYSA-N	H2O6S4	OS(=O)(=O)SSS(=O)(=O)O	Non-metal tetrathionates	139.8310416
Thioglycolate|C02086	90.9859004	-1	[M-H]-	CWERGRDVMFNCDR-UHFFFAOYSA-N	C2H4O2S	C(C(=O)O)S	alpha-Mercaptocarboxylic acids	135.9629089
Thioglycolate|C02086	112.9679004	-1	[M+Na-2H]-	CWERGRDVMFNCDR-UHFFFAOYSA-N	C2H4O2S	C(C(=O)O)S	alpha-Mercaptocarboxylic acids	141.576176
Thioglycolate|C02086	136.9914004	-1	[M+HCOO]-	CWERGRDVMFNCDR-UHFFFAOYSA-N	C2H4O2S	C(C(=O)O)S	alpha-Mercaptocarboxylic acids	147.7310036
Tos-Arg-CH2Cl|C02087	331.1000748	-1	[M-H]-	KSANPNINIDIXQR-NSHDSACASA-N	C13H21ClN4O2S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)CCl	P-toluenesulfonamides	172.281278
Tos-Arg-CH2Cl|C02087	353.0820748	-1	[M+Na-2H]-	KSANPNINIDIXQR-NSHDSACASA-N	C13H21ClN4O2S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)CCl	P-toluenesulfonamides	172.946261
Tos-Arg-CH2Cl|C02087	377.1055748	-1	[M+HCOO]-	KSANPNINIDIXQR-NSHDSACASA-N	C13H21ClN4O2S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)CCl	P-toluenesulfonamides	173.7965687
Tos-Phe-CH2Cl|C02088	350.0622923	-1	[M-H]-	MQUQNUAYKLCRME-INIZCTEOSA-N	C17H18ClNO3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl	P-toluenesulfonamides	178.08723
Tos-Phe-CH2Cl|C02088	372.0442923	-1	[M+Na-2H]-	MQUQNUAYKLCRME-INIZCTEOSA-N	C17H18ClNO3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl	P-toluenesulfonamides	178.0676624
Tos-Phe-CH2Cl|C02088	396.0677923	-1	[M+HCOO]-	MQUQNUAYKLCRME-INIZCTEOSA-N	C17H18ClNO3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl	P-toluenesulfonamides	178.1813055
Trypanothione|C02090	722.2970812	-1	[M-H]-	PHDOXVGRXXAYEB-VJANTYMQSA-N	C27H49N9O10S2	C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	239.1243827
Trypanothione|C02090	744.2790812	-1	[M+Na-2H]-	PHDOXVGRXXAYEB-VJANTYMQSA-N	C27H49N9O10S2	C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	242.1023508
Trypanothione|C02090	768.3025812	-1	[M+HCOO]-	PHDOXVGRXXAYEB-VJANTYMQSA-N	C27H49N9O10S2	C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	245.4843879
(S)-Ureidoglycine|C02091	132.0414411	-1	[M-H]-	VTFWFHCECSOPSX-SFOWXEAESA-N	C3H7N3O3	[C@H](C(=O)O)(N)NC(=O)N	N-carbamoyl-alpha amino acids	122.5831965
(S)-Ureidoglycine|C02091	154.0234411	-1	[M+Na-2H]-	VTFWFHCECSOPSX-SFOWXEAESA-N	C3H7N3O3	[C@H](C(=O)O)(N)NC(=O)N	N-carbamoyl-alpha amino acids	125.3191095
(S)-Ureidoglycine|C02091	178.0469411	-1	[M+HCOO]-	VTFWFHCECSOPSX-SFOWXEAESA-N	C3H7N3O3	[C@H](C(=O)O)(N)NC(=O)N	N-carbamoyl-alpha amino acids	128.3545297
beta-Carotene|C02094	535.4309022	-1	[M-H]-	OENHQHLEOONYIE-JLTXGRSLSA-N	C40H56	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C	Carotenes	225.0078483
beta-Carotene|C02094	557.4129022	-1	[M+Na-2H]-	OENHQHLEOONYIE-JLTXGRSLSA-N	C40H56	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C	Carotenes	228.135357
beta-Carotene|C02094	581.4364022	-1	[M+HCOO]-	OENHQHLEOONYIE-JLTXGRSLSA-N	C40H56	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C	Carotenes	231.7279893
(S)-Reticuline|C02105	328.1554084	-1	[M-H]-	BHLYRWXGMIUIHG-HNNXBMFYSA-N	C19H23NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC	Benzylisoquinolines	184.8474783
(S)-Reticuline|C02105	350.1374084	-1	[M+Na-2H]-	BHLYRWXGMIUIHG-HNNXBMFYSA-N	C19H23NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC	Benzylisoquinolines	184.8554025
(S)-Reticuline|C02105	374.1609084	-1	[M+HCOO]-	BHLYRWXGMIUIHG-HNNXBMFYSA-N	C19H23NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC	Benzylisoquinolines	185.0081768
(S)-Scoulerine|C02106	326.1397583	-1	[M-H]-	KNWVMRVOBAFFMH-HNNXBMFYSA-N	C19H21NO4	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O	Protoberberine alkaloids and derivatives	184.3103736
(S)-Scoulerine|C02106	348.1217583	-1	[M+Na-2H]-	KNWVMRVOBAFFMH-HNNXBMFYSA-N	C19H21NO4	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O	Protoberberine alkaloids and derivatives	184.019319
(S)-Scoulerine|C02106	372.1452583	-1	[M+HCOO]-	KNWVMRVOBAFFMH-HNNXBMFYSA-N	C19H21NO4	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O	Protoberberine alkaloids and derivatives	183.8449948
1,2-Campholide|C02108	167.1077299	-1	[M-H]-	AXRMSBLBSHJLGO-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC1(OC(=O)C2)C)C	Lactones	140.2607157
1,2-Campholide|C02108	189.0897299	-1	[M+Na-2H]-	AXRMSBLBSHJLGO-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC1(OC(=O)C2)C)C	Lactones	141.2176865
1,2-Campholide|C02108	213.1132299	-1	[M+HCOO]-	AXRMSBLBSHJLGO-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC1(OC(=O)C2)C)C	Lactones	142.345228
2-Methylserine|C02115	118.0509432	-1	[M-H]-	CDUUKBXTEOFITR-SCSAIBSYSA-N	C4H9NO3	C[C@@](CO)(C(=O)O)N	Alpha amino acids	122.8087484
2-Methylserine|C02115	140.0329432	-1	[M+Na-2H]-	CDUUKBXTEOFITR-SCSAIBSYSA-N	C4H9NO3	C[C@@](CO)(C(=O)O)N	Alpha amino acids	126.1323313
2-Methylserine|C02115	164.0564432	-1	[M+HCOO]-	CDUUKBXTEOFITR-SCSAIBSYSA-N	C4H9NO3	C[C@@](CO)(C(=O)O)N	Alpha amino acids	129.8085138
2-Nitropropane|C02116	88.04037852	-1	[M-H]-	FGLBSLMDCBOPQK-UHFFFAOYSA-N	C3H7NO2	CC(C)[N+](=O)[O-]	C-nitro compounds	125.4643126
2-Nitropropane|C02116	110.0223785	-1	[M+Na-2H]-	FGLBSLMDCBOPQK-UHFFFAOYSA-N	C3H7NO2	CC(C)[N+](=O)[O-]	C-nitro compounds	130.1380405
2-Nitropropane|C02116	134.0458785	-1	[M+HCOO]-	FGLBSLMDCBOPQK-UHFFFAOYSA-N	C3H7NO2	CC(C)[N+](=O)[O-]	C-nitro compounds	135.2768081
2-Oxophytanate|C02117	325.2747954	-1	[M-H]-	CQJGVSCAFSXDSB-KURKYZTESA-N	C20H38O3	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)C(=O)C(=O)O	Acyclic diterpenoids	188.4270324
2-Oxophytanate|C02117	347.2567954	-1	[M+Na-2H]-	CQJGVSCAFSXDSB-KURKYZTESA-N	C20H38O3	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)C(=O)C(=O)O	Acyclic diterpenoids	190.3178881
2-Oxophytanate|C02117	371.2802954	-1	[M+HCOO]-	CQJGVSCAFSXDSB-KURKYZTESA-N	C20H38O3	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)C(=O)C(=O)O	Acyclic diterpenoids	192.5460022
3-Oxohexanoic acid|C02122	129.0556943	-1	[M-H]-	BDCLDNALSPBWPQ-UHFFFAOYSA-N	C6H10O3	CCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	128.7488121
3-Oxohexanoic acid|C02122	151.0376943	-1	[M+Na-2H]-	BDCLDNALSPBWPQ-UHFFFAOYSA-N	C6H10O3	CCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	131.4102848
3-Oxohexanoic acid|C02122	175.0611943	-1	[M+HCOO]-	BDCLDNALSPBWPQ-UHFFFAOYSA-N	C6H10O3	CCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	134.378642
3-Propylmalate|C02123	175.0611736	-1	[M-H]-	LOLHYFQEDPGSHZ-AKGZTFGVSA-N	C7H12O5	CCCC([C@@H](C(=O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	134.8831284
3-Propylmalate|C02123	197.0431736	-1	[M+Na-2H]-	LOLHYFQEDPGSHZ-AKGZTFGVSA-N	C7H12O5	CCCC([C@@H](C(=O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	136.4390849
3-Propylmalate|C02123	221.0666736	-1	[M+HCOO]-	LOLHYFQEDPGSHZ-AKGZTFGVSA-N	C7H12O5	CCCC([C@@H](C(=O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	138.2142958
4-Chlorophenol|C02124	126.9955925	-1	[M-H]-	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC=C1O)Cl	P-chlorophenols	119.5275594
4-Chlorophenol|C02124	148.9775925	-1	[M+Na-2H]-	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC=C1O)Cl	P-chlorophenols	122.0049894
4-Chlorophenol|C02124	173.0010925	-1	[M+HCOO]-	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC=C1O)Cl	P-chlorophenols	124.7616726
4-Nitroaniline|C02126	137.0356275	-1	[M-H]-	TYMLOMAKGOJONV-UHFFFAOYSA-N	C6H6N2O2	C1=CC(=CC=C1N)[N+](=O)[O-]	Nitrobenzenes	123.9149669
4-Nitroaniline|C02126	159.0176275	-1	[M+Na-2H]-	TYMLOMAKGOJONV-UHFFFAOYSA-N	C6H6N2O2	C1=CC(=CC=C1N)[N+](=O)[O-]	Nitrobenzenes	125.5077454
4-Nitroaniline|C02126	183.0411275	-1	[M+HCOO]-	TYMLOMAKGOJONV-UHFFFAOYSA-N	C6H6N2O2	C1=CC(=CC=C1N)[N+](=O)[O-]	Nitrobenzenes	127.3062674
5-Oxohexanoic acid|C02129	129.0556943	-1	[M-H]-	MGTZCLMLSSAXLD-UHFFFAOYSA-N	C6H10O3	CC(=O)CCCC(=O)O	Medium-chain fatty acids	128.5032255
5-Oxohexanoic acid|C02129	151.0376943	-1	[M+Na-2H]-	MGTZCLMLSSAXLD-UHFFFAOYSA-N	C6H10O3	CC(=O)CCCC(=O)O	Medium-chain fatty acids	131.1702384
5-Oxohexanoic acid|C02129	175.0611943	-1	[M+HCOO]-	MGTZCLMLSSAXLD-UHFFFAOYSA-N	C6H10O3	CC(=O)CCCC(=O)O	Medium-chain fatty acids	134.1446243
Acetyl-maltose|C02130	383.1194764	-1	[M-H]-	IJVLHLCOMOKFHH-DURRTVQMSA-N	C14H24O12	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O	NA	185.2180319
Acetyl-maltose|C02130	405.1014764	-1	[M+Na-2H]-	IJVLHLCOMOKFHH-DURRTVQMSA-N	C14H24O12	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O	NA	185.1015576
Acetyl-maltose|C02130	429.1249764	-1	[M+HCOO]-	IJVLHLCOMOKFHH-DURRTVQMSA-N	C14H24O12	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O	NA	185.1130691
Acetylagmatine|C02131	171.1251113	-1	[M-H]-	JMACEDIUUMWDIC-UHFFFAOYSA-N	C7H16N4O	CC(=O)NCCCCN=C(N)N	Acetamides	139.842465
Acetylagmatine|C02131	193.1071113	-1	[M+Na-2H]-	JMACEDIUUMWDIC-UHFFFAOYSA-N	C7H16N4O	CC(=O)NCCCCN=C(N)N	Acetamides	141.5733925
Acetylagmatine|C02131	217.1306113	-1	[M+HCOO]-	JMACEDIUUMWDIC-UHFFFAOYSA-N	C7H16N4O	CC(=O)NCCCCN=C(N)N	Acetamides	143.5420567
Acetylpyruvate|C02132	129.0193087	-1	[M-H]-	UNRQTHVKJQUDDF-UHFFFAOYSA-N	C5H6O4	CC(=O)CC(=O)C(=O)O	3-Acylpyruvic acids	123.5495695
Acetylpyruvate|C02132	151.0013087	-1	[M+Na-2H]-	UNRQTHVKJQUDDF-UHFFFAOYSA-N	C5H6O4	CC(=O)CC(=O)C(=O)O	3-Acylpyruvic acids	126.1657102
Acetylpyruvate|C02132	175.0248087	-1	[M+HCOO]-	UNRQTHVKJQUDDF-UHFFFAOYSA-N	C5H6O4	CC(=O)CC(=O)C(=O)O	3-Acylpyruvic acids	129.077381
Allocryptopine|C02134	368.150323	-1	[M-H]-	HYBRYAPKQCZIAE-UHFFFAOYSA-N	C21H23NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3	Protopine alkaloids	194.1078934
Allocryptopine|C02134	390.132323	-1	[M+Na-2H]-	HYBRYAPKQCZIAE-UHFFFAOYSA-N	C21H23NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3	Protopine alkaloids	194.0481412
Allocryptopine|C02134	414.155823	-1	[M+HCOO]-	HYBRYAPKQCZIAE-UHFFFAOYSA-N	C21H23NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3	Protopine alkaloids	194.1325875
Angiotensin II|C02135	1044.527215	-1	[M-H]-	CZGUSIXMZVURDU-JZXHSEFVSA-N	C50H71N13O12	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N	Oligopeptides	291.153496
Angiotensin II|C02135	1066.509215	-1	[M+Na-2H]-	CZGUSIXMZVURDU-JZXHSEFVSA-N	C50H71N13O12	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N	Oligopeptides	296.7795605
Angiotensin II|C02135	1090.532715	-1	[M+HCOO]-	CZGUSIXMZVURDU-JZXHSEFVSA-N	C50H71N13O12	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N	Oligopeptides	302.9060024
alpha-Oxo-benzeneacetic acid|C02137	149.0243941	-1	[M-H]-	FAQJJMHZNSSFSM-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C=C1)C(=O)C(=O)O	Benzoyl derivatives	126.7594132
alpha-Oxo-benzeneacetic acid|C02137	171.0063941	-1	[M+Na-2H]-	FAQJJMHZNSSFSM-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C=C1)C(=O)C(=O)O	Benzoyl derivatives	127.9648794
alpha-Oxo-benzeneacetic acid|C02137	195.0298941	-1	[M+HCOO]-	FAQJJMHZNSSFSM-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C=C1)C(=O)C(=O)O	Benzoyl derivatives	129.3495459
Boc-Asn-OPhNO2|C02138	352.1150001	-1	[M-H]-	IAPXDJMULQXGDD-NSHDSACASA-N	C15H19N3O7	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	Asparagine and derivatives	180.6514089
Boc-Asn-OPhNO2|C02138	374.0970001	-1	[M+Na-2H]-	IAPXDJMULQXGDD-NSHDSACASA-N	C15H19N3O7	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	Asparagine and derivatives	180.7827687
Boc-Asn-OPhNO2|C02138	398.1205001	-1	[M+HCOO]-	IAPXDJMULQXGDD-NSHDSACASA-N	C15H19N3O7	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	Asparagine and derivatives	181.053654
Chlorophyllide|C02139	613.2306622	-1	[M-H]-	ANWUQYTXRXCEMZ-NYABAGMLSA-L	C35H34MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	237.4464425
Chlorophyllide|C02139	635.2126622	-1	[M+Na-2H]-	ANWUQYTXRXCEMZ-NYABAGMLSA-L	C35H34MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	239.062781
Chlorophyllide|C02139	659.2361622	-1	[M+HCOO]-	ANWUQYTXRXCEMZ-NYABAGMLSA-L	C35H34MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	241.0004275
Corticosterone|C02140	345.2071097	-1	[M-H]-	OMFXVFTZEKFJBZ-HJTSIMOOSA-N	C21H30O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	21-hydroxysteroids	189.8586989
Corticosterone|C02140	367.1891097	-1	[M+Na-2H]-	OMFXVFTZEKFJBZ-HJTSIMOOSA-N	C21H30O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	21-hydroxysteroids	190.2756203
Corticosterone|C02140	391.2126097	-1	[M+HCOO]-	OMFXVFTZEKFJBZ-HJTSIMOOSA-N	C21H30O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	21-hydroxysteroids	190.8825015
Cycloeucalenol|C02141	425.3788666	-1	[M-H]-	HUNLTIZKNQDZEI-PGFZVWMDSA-N	C30H50O	C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=C)C(C)C)C	Cycloartanols and derivatives	207.9353292
Cycloeucalenol|C02141	447.3608666	-1	[M+Na-2H]-	HUNLTIZKNQDZEI-PGFZVWMDSA-N	C30H50O	C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=C)C(C)C)C	Cycloartanols and derivatives	210.1121868
Cycloeucalenol|C02141	471.3843666	-1	[M+HCOO]-	HUNLTIZKNQDZEI-PGFZVWMDSA-N	C30H50O	C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=C)C(C)C)C	Cycloartanols and derivatives	212.6624915
Dihydrolipoate|C02147	207.0518719	-1	[M-H]-	IZFHEQBZOYJLPK-UHFFFAOYSA-N	C8H16O2S2	C(CCC(=O)O)CC(CCS)S	Medium-chain fatty acids	150.6371398
Dihydrolipoate|C02147	229.0338719	-1	[M+Na-2H]-	IZFHEQBZOYJLPK-UHFFFAOYSA-N	C8H16O2S2	C(CCC(=O)O)CC(CCS)S	Medium-chain fatty acids	152.5117828
Dihydrolipoate|C02147	253.0573719	-1	[M+HCOO]-	IZFHEQBZOYJLPK-UHFFFAOYSA-N	C8H16O2S2	C(CCC(=O)O)CC(CCS)S	Medium-chain fatty acids	154.6515869
Formylpyruvate|C02150	115.0036586	-1	[M-H]-	YEZSWHPLZBZVLH-UHFFFAOYSA-N	C4H4O4	C(C=O)C(=O)C(=O)O	3-Acylpyruvic acids	121.2063211
Formylpyruvate|C02150	136.9856586	-1	[M+Na-2H]-	YEZSWHPLZBZVLH-UHFFFAOYSA-N	C4H4O4	C(C=O)C(=O)C(=O)O	3-Acylpyruvic acids	124.3220949
Formylpyruvate|C02150	161.0091586	-1	[M+HCOO]-	YEZSWHPLZBZVLH-UHFFFAOYSA-N	C4H4O4	C(C=O)C(=O)C(=O)O	3-Acylpyruvic acids	127.7705425
Geissoschizine|C02151	351.1713928	-1	[M-H]-	AUOFTPXWUVYOOQ-VJBMQPMPSA-N	C21H24N2O3	C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1C(C=O)C(=O)OC)NC4=CC=CC=C34	Corynanthean-type alkaloids	192.4978161
Geissoschizine|C02151	373.1533928	-1	[M+Na-2H]-	AUOFTPXWUVYOOQ-VJBMQPMPSA-N	C21H24N2O3	C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1C(C=O)C(=O)OC)NC4=CC=CC=C34	Corynanthean-type alkaloids	192.4376861
Geissoschizine|C02151	397.1768928	-1	[M+HCOO]-	AUOFTPXWUVYOOQ-VJBMQPMPSA-N	C21H24N2O3	C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1C(C=O)C(=O)OC)NC4=CC=CC=C34	Corynanthean-type alkaloids	192.5233493
Glucotropaeolin|C02153	408.0428233	-1	[M-H]-	QQGLQYQXUKHWPX-LPUQOGTASA-N	C14H19NO9S2	C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Alkylglucosinolates	181.0655552
Glucotropaeolin|C02153	430.0248233	-1	[M+Na-2H]-	QQGLQYQXUKHWPX-LPUQOGTASA-N	C14H19NO9S2	C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Alkylglucosinolates	181.3276329
Glucotropaeolin|C02153	454.0483233	-1	[M+HCOO]-	QQGLQYQXUKHWPX-LPUQOGTASA-N	C14H19NO9S2	C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Alkylglucosinolates	181.7495157
Glycyl-leucine|C02155	187.1087925	-1	[M-H]-	DKEXFJVMVGETOO-LURJTMIESA-N	C8H16N2O3	CC(C)C[C@@H](C(=O)O)NC(=O)CN	Peptides	141.7262621
Glycyl-leucine|C02155	209.0907925	-1	[M+Na-2H]-	DKEXFJVMVGETOO-LURJTMIESA-N	C8H16N2O3	CC(C)C[C@@H](C(=O)O)NC(=O)CN	Peptides	143.2129718
Glycyl-leucine|C02155	233.1142925	-1	[M+HCOO]-	DKEXFJVMVGETOO-LURJTMIESA-N	C8H16N2O3	CC(C)C[C@@H](C(=O)O)NC(=O)CN	Peptides	144.9191886
Isomaltotriose|C02160	503.1617352	-1	[M-H]-	FBJQEBRMDXPWNX-FYHZSNTMSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	206.4287902
Isomaltotriose|C02160	525.1437352	-1	[M+Na-2H]-	FBJQEBRMDXPWNX-FYHZSNTMSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	206.4846125
Isomaltotriose|C02160	549.1672352	-1	[M+HCOO]-	FBJQEBRMDXPWNX-FYHZSNTMSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	206.7061782
2-Aminophenoxazin-3-one|C02161	211.0512776	-1	[M-H]-	RDJXPXHQENRCNG-UHFFFAOYSA-N	C12H8N2O2	C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N	Phenoxazines	148.0184968
2-Aminophenoxazin-3-one|C02161	233.0332776	-1	[M+Na-2H]-	RDJXPXHQENRCNG-UHFFFAOYSA-N	C12H8N2O2	C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N	Phenoxazines	147.5670412
2-Aminophenoxazin-3-one|C02161	257.0567776	-1	[M+HCOO]-	RDJXPXHQENRCNG-UHFFFAOYSA-N	C12H8N2O2	C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N	Phenoxazines	147.1624054
Isopimpinellin|C02162	245.0455235	-1	[M-H]-	DFMAXQKDIGCMTL-UHFFFAOYSA-N	C13H10O5	COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC	8-methoxypsoralens	154.8927762
Isopimpinellin|C02162	267.0275235	-1	[M+Na-2H]-	DFMAXQKDIGCMTL-UHFFFAOYSA-N	C13H10O5	COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC	8-methoxypsoralens	154.3107974
Isopimpinellin|C02162	291.0510235	-1	[M+HCOO]-	DFMAXQKDIGCMTL-UHFFFAOYSA-N	C13H10O5	COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC	8-methoxypsoralens	153.7819358
Leukotriene B4|C02165	335.2227598	-1	[M-H]-	VNYSSYRCGWBHLG-AMOLWHMGSA-N	C20H32O4	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	Leukotrienes	187.8806247
Leukotriene B4|C02165	357.2047598	-1	[M+Na-2H]-	VNYSSYRCGWBHLG-AMOLWHMGSA-N	C20H32O4	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	Leukotrienes	189.7356734
Leukotriene B4|C02165	381.2282598	-1	[M+HCOO]-	VNYSSYRCGWBHLG-AMOLWHMGSA-N	C20H32O4	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	Leukotrienes	191.9312078
Leukotriene C4|C02166	624.2960015	-1	[M-H]-	GWNVDXQDILPJIG-NXOLIXFESA-N	C30H47N3O9S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	244.1334896
Leukotriene C4|C02166	646.2780015	-1	[M+Na-2H]-	GWNVDXQDILPJIG-NXOLIXFESA-N	C30H47N3O9S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	248.7084578
Leukotriene C4|C02166	670.3015015	-1	[M+HCOO]-	GWNVDXQDILPJIG-NXOLIXFESA-N	C30H47N3O9S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	253.8520155
Maleylpyruvate|C02167	185.009138	-1	[M-H]-	AZCFLHZUFANAOR-UPHRSURJSA-N	C7H6O6	C(C(=O)/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	133.6479819
Maleylpyruvate|C02167	206.991138	-1	[M+Na-2H]-	AZCFLHZUFANAOR-UPHRSURJSA-N	C7H6O6	C(C(=O)/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	134.7052152
Maleylpyruvate|C02167	231.014638	-1	[M+HCOO]-	AZCFLHZUFANAOR-UPHRSURJSA-N	C7H6O6	C(C(=O)/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	135.9396265
Mefenamic acid|C02168	240.1029788	-1	[M-H]-	HYYBABOKPJLUIN-UHFFFAOYSA-N	C15H15NO2	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	Aminobenzoic acids	157.2859559
Mefenamic acid|C02168	262.0849788	-1	[M+Na-2H]-	HYYBABOKPJLUIN-UHFFFAOYSA-N	C15H15NO2	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	Aminobenzoic acids	156.7991197
Mefenamic acid|C02168	286.1084788	-1	[M+HCOO]-	HYYBABOKPJLUIN-UHFFFAOYSA-N	C15H15NO2	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	Aminobenzoic acids	156.3695975
Methylmalonate|C02170	117.0193087	-1	[M-H]-	ZIYVHBGGAOATLY-UHFFFAOYSA-N	C4H6O4	CC(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	122.3292195
Methylmalonate|C02170	139.0013087	-1	[M+Na-2H]-	ZIYVHBGGAOATLY-UHFFFAOYSA-N	C4H6O4	CC(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	125.588917
Methylmalonate|C02170	163.0248087	-1	[M+HCOO]-	ZIYVHBGGAOATLY-UHFFFAOYSA-N	C4H6O4	CC(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	129.1929861
N-Acetylisatin|C02172	188.0352931	-1	[M-H]-	LPGDEHBASRKTDG-UHFFFAOYSA-N	C10H7NO3	CC(=O)N1C2=CC=CC=C2C(=O)C1=O	Indoles and derivatives	138.8237373
N-Acetylisatin|C02172	210.0172931	-1	[M+Na-2H]-	LPGDEHBASRKTDG-UHFFFAOYSA-N	C10H7NO3	CC(=O)N1C2=CC=CC=C2C(=O)C1=O	Indoles and derivatives	139.0154341
N-Acetylisatin|C02172	234.0407931	-1	[M+HCOO]-	LPGDEHBASRKTDG-UHFFFAOYSA-N	C10H7NO3	CC(=O)N1C2=CC=CC=C2C(=O)C1=O	Indoles and derivatives	139.3074614
Phenoxyacetate|C02181	151.0400442	-1	[M-H]-	LCPDWSOZIOUXRV-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C=C1)OCC(=O)O	Phenoxyacetic acid derivatives	130.2349407
Phenoxyacetate|C02181	173.0220442	-1	[M+Na-2H]-	LCPDWSOZIOUXRV-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C=C1)OCC(=O)O	Phenoxyacetic acid derivatives	131.5808538
Phenoxyacetate|C02181	197.0455442	-1	[M+HCOO]-	LCPDWSOZIOUXRV-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C=C1)OCC(=O)O	Phenoxyacetic acid derivatives	133.1171503
Phloroglucinol|C02183	125.0243941	-1	[M-H]-	QCDYQQDYXPDABM-UHFFFAOYSA-N	C6H6O3	C1=C(C=C(C=C1O)O)O	Phloroglucinols and derivatives	119.6395408
Phloroglucinol|C02183	147.0063941	-1	[M+Na-2H]-	QCDYQQDYXPDABM-UHFFFAOYSA-N	C6H6O3	C1=C(C=C(C=C1O)O)O	Phloroglucinols and derivatives	121.706148
Phloroglucinol|C02183	171.0298941	-1	[M+HCOO]-	QCDYQQDYXPDABM-UHFFFAOYSA-N	C6H6O3	C1=C(C=C(C=C1O)O)O	Phloroglucinols and derivatives	124.015771
Plastoquinol-1|C02185	205.12338	-1	[M-H]-	WKFUDLTXRQQGHB-UHFFFAOYSA-N	C13H18O2	CC1=C(C=C(C(=C1C)O)CC=C(C)C)O	Prenylated hydroquinones	147.9760365
Plastoquinol-1|C02185	227.10538	-1	[M+Na-2H]-	WKFUDLTXRQQGHB-UHFFFAOYSA-N	C13H18O2	CC1=C(C=C(C(=C1C)O)CC=C(C)C)O	Prenylated hydroquinones	148.3930961
Plastoquinol-1|C02185	251.12888	-1	[M+HCOO]-	WKFUDLTXRQQGHB-UHFFFAOYSA-N	C13H18O2	CC1=C(C=C(C(=C1C)O)CC=C(C)C)O	Prenylated hydroquinones	148.9524457
Protoporphyrin|C02191	561.2507058	-1	[M-H]-	ZCFFYALKHPIRKJ-UHFFFAOYSA-N	C34H34N4O4	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C	Porphyrins	228.9188904
Protoporphyrin|C02191	583.2327058	-1	[M+Na-2H]-	ZCFFYALKHPIRKJ-UHFFFAOYSA-N	C34H34N4O4	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C	Porphyrins	230.2982938
Protoporphyrin|C02191	607.2562058	-1	[M+HCOO]-	ZCFFYALKHPIRKJ-UHFFFAOYSA-N	C34H34N4O4	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C	Porphyrins	231.9815439
Pyruvate oxime|C02193	102.0196431	-1	[M-H]-	MVGBKLTYYAYYGY-RQOWECAXSA-N	C3H5NO3	C/C(=N/O)/C(=O)O	Ketoximes	121.7012323
Pyruvate oxime|C02193	124.0016431	-1	[M+Na-2H]-	MVGBKLTYYAYYGY-RQOWECAXSA-N	C3H5NO3	C/C(=N/O)/C(=O)O	Ketoximes	125.5761388
Pyruvate oxime|C02193	148.0251431	-1	[M+HCOO]-	MVGBKLTYYAYYGY-RQOWECAXSA-N	C3H5NO3	C/C(=N/O)/C(=O)O	Ketoximes	129.8466149
Steryl sulfate|C02195	327.1635306	-1	[M-H]-	ULRQJNITUNNDBO-UHFFFAOYSA-N	C17H28O4S	C1CC2CCC3C4CCC(CC4CCC3C2C1)OS(=O)(=O)O	Sulfated steroids	179.5231902
Steryl sulfate|C02195	349.1455306	-1	[M+Na-2H]-	ULRQJNITUNNDBO-UHFFFAOYSA-N	C17H28O4S	C1CC2CCC3C4CCC(CC4CCC3C2C1)OS(=O)(=O)O	Sulfated steroids	179.6576527
Steryl sulfate|C02195	373.1690306	-1	[M+HCOO]-	ULRQJNITUNNDBO-UHFFFAOYSA-N	C17H28O4S	C1CC2CCC3C4CCC(CC4CCC3C2C1)OS(=O)(=O)O	Sulfated steroids	179.9449702
Testolactone|C02197	299.1652448	-1	[M-H]-	BPEWUONYVDABNZ-DZBHQSCQSA-N	C19H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C	Naphthopyrans	180.8007457
Testolactone|C02197	321.1472448	-1	[M+Na-2H]-	BPEWUONYVDABNZ-DZBHQSCQSA-N	C19H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C	Naphthopyrans	180.7395908
Testolactone|C02197	345.1707448	-1	[M+HCOO]-	BPEWUONYVDABNZ-DZBHQSCQSA-N	C19H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C	Naphthopyrans	180.8115163
Thromboxane A2|C02198	351.2176744	-1	[M-H]-	DSNBHJFQCNUKMA-SCKDECHMSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\CCCC(=O)O)O	Thromboxanes	192.5131701
Thromboxane A2|C02198	373.1996744	-1	[M+Na-2H]-	DSNBHJFQCNUKMA-SCKDECHMSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\CCCC(=O)O)O	Thromboxanes	193.7350849
Thromboxane A2|C02198	397.2231744	-1	[M+HCOO]-	DSNBHJFQCNUKMA-SCKDECHMSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\CCCC(=O)O)O	Thromboxanes	195.2356685
UDP-L-rhamnose|C02199	549.0528061	-1	[M-H]-	DRDCJEIZVLVWNC-YUJZQKNVSA-N	C15H24N2O16P2	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O	Pyrimidine nucleotide sugars	205.7687204
UDP-L-rhamnose|C02199	571.0348061	-1	[M+Na-2H]-	DRDCJEIZVLVWNC-YUJZQKNVSA-N	C15H24N2O16P2	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O	Pyrimidine nucleotide sugars	206.7883504
UDP-L-rhamnose|C02199	595.0583061	-1	[M+HCOO]-	DRDCJEIZVLVWNC-YUJZQKNVSA-N	C15H24N2O16P2	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O	Pyrimidine nucleotide sugars	208.0512931
UDP-glucosamine|C02200	564.0637052	-1	[M-H]-	CYKLRRKFBPBYEI-NQQHDEILSA-N	C15H25N3O16P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)O)O	Pyrimidine nucleotide sugars	208.3357862
UDP-glucosamine|C02200	586.0457052	-1	[M+Na-2H]-	CYKLRRKFBPBYEI-NQQHDEILSA-N	C15H25N3O16P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)O)O	Pyrimidine nucleotide sugars	209.3154321
UDP-glucosamine|C02200	610.0692052	-1	[M+HCOO]-	CYKLRRKFBPBYEI-NQQHDEILSA-N	C15H25N3O16P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)O)O	Pyrimidine nucleotide sugars	210.5362719
Veratraldehyde|C02201	165.0556943	-1	[M-H]-	WJUFSDZVCOTFON-UHFFFAOYSA-N	C9H10O3	COC1=C(C=C(C=C1)C=O)OC	Dimethoxybenzenes	134.6178882
Veratraldehyde|C02201	187.0376943	-1	[M+Na-2H]-	WJUFSDZVCOTFON-UHFFFAOYSA-N	C9H10O3	COC1=C(C=C(C=C1)C=O)OC	Dimethoxybenzenes	135.7463774
Veratraldehyde|C02201	211.0611943	-1	[M+HCOO]-	WJUFSDZVCOTFON-UHFFFAOYSA-N	C9H10O3	COC1=C(C=C(C=C1)C=O)OC	Dimethoxybenzenes	137.0539228
Z-Phe-Phe-CHN2|C02202	398.2111867	-1	[M-H]-	CZJUSSHSHCOVLO-RPWUZVMVSA-N	C25H27N4O	O=C(N[C@@H](C[N+]#[N-])Cc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1	Amphetamines and derivatives	190.7573094
Z-Phe-Phe-CHN2|C02202	420.1931867	-1	[M+Na-2H]-	CZJUSSHSHCOVLO-RPWUZVMVSA-N	C25H27N4O	O=C(N[C@@H](C[N+]#[N-])Cc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1	Amphetamines and derivatives	190.9140367
Z-Phe-Phe-CHN2|C02202	444.2166867	-1	[M+HCOO]-	CZJUSSHSHCOVLO-RPWUZVMVSA-N	C25H27N4O	O=C(N[C@@H](C[N+]#[N-])Cc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1	Amphetamines and derivatives	191.2251335
Z-Tyr-Leu-NHOH|C02203	442.1983359	-1	[M-H]-	YBHTVSIBHATTHP-UXHICEINSA-N	C23H29N3O6	CC(C)C[C@H](C(=O)NO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2	Dipeptides	201.6254364
Z-Tyr-Leu-NHOH|C02203	464.1803359	-1	[M+Na-2H]-	YBHTVSIBHATTHP-UXHICEINSA-N	C23H29N3O6	CC(C)C[C@H](C(=O)NO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2	Dipeptides	202.5365576
Z-Tyr-Leu-NHOH|C02203	488.2038359	-1	[M+HCOO]-	YBHTVSIBHATTHP-UXHICEINSA-N	C23H29N3O6	CC(C)C[C@H](C(=O)NO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2	Dipeptides	203.6822537
alpha-Santonin|C02206	245.1182946	-1	[M-H]-	XJHDMGJURBVLLE-BOCCBSBMSA-N	C15H18O3	C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C	Eudesmanolides, secoeudesmanolides, and derivatives	163.6005693
alpha-Santonin|C02206	267.1002946	-1	[M+Na-2H]-	XJHDMGJURBVLLE-BOCCBSBMSA-N	C15H18O3	C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C	Eudesmanolides, secoeudesmanolides, and derivatives	163.4809288
alpha-Santonin|C02206	291.1237946	-1	[M+HCOO]-	XJHDMGJURBVLLE-BOCCBSBMSA-N	C15H18O3	C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C	Eudesmanolides, secoeudesmanolides, and derivatives	163.4634815
beta-Alanopine|C02207	160.0615079	-1	[M-H]-	OAWHMSFCLIYBHE-SCSAIBSYSA-N	C6H11NO4	C[C@H](C(=O)O)NCCC(=O)O	Alanine and derivatives	133.1792551
beta-Alanopine|C02207	182.0435079	-1	[M+Na-2H]-	OAWHMSFCLIYBHE-SCSAIBSYSA-N	C6H11NO4	C[C@H](C(=O)O)NCCC(=O)O	Alanine and derivatives	135.1630992
beta-Alanopine|C02207	206.0670079	-1	[M+HCOO]-	OAWHMSFCLIYBHE-SCSAIBSYSA-N	C6H11NO4	C[C@H](C(=O)O)NCCC(=O)O	Alanine and derivatives	137.3948048
(+)-cis-Sabinol|C02213	151.1128153	-1	[M-H]-	MDFQXBNVOAKNAY-BBBLOLIVSA-N	C10H16O	CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O	Bicyclic monoterpenoids	137.0185909
(+)-cis-Sabinol|C02213	173.0948153	-1	[M+Na-2H]-	MDFQXBNVOAKNAY-BBBLOLIVSA-N	C10H16O	CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O	Bicyclic monoterpenoids	138.2148248
(+)-cis-Sabinol|C02213	197.1183153	-1	[M+HCOO]-	MDFQXBNVOAKNAY-BBBLOLIVSA-N	C10H16O	CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O	Bicyclic monoterpenoids	139.5994733
(E)-Glutaconate|C02214	129.0193087	-1	[M-H]-	XVOUMQNXTGKGMA-OWOJBTEDSA-N	C5H6O4	C(/C=C/C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	124.6148566
(E)-Glutaconate|C02214	151.0013087	-1	[M+Na-2H]-	XVOUMQNXTGKGMA-OWOJBTEDSA-N	C5H6O4	C(/C=C/C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	127.2037295
(E)-Glutaconate|C02214	175.0248087	-1	[M+HCOO]-	XVOUMQNXTGKGMA-OWOJBTEDSA-N	C5H6O4	C(/C=C/C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	130.0863607
1-Methyladenine|C02216	148.0628453	-1	[M-H]-	HPZMWTNATZPBIH-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=NC=NC2=C1N	6-aminopurines	128.4371824
1-Methyladenine|C02216	170.0448453	-1	[M+Na-2H]-	HPZMWTNATZPBIH-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=NC=NC2=C1N	6-aminopurines	129.4505321
1-Methyladenine|C02216	194.0683453	-1	[M+HCOO]-	HPZMWTNATZPBIH-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=NC=NC2=C1N	6-aminopurines	130.6198405
10-Oxodecanoate|C02217	185.1182946	-1	[M-H]-	FYURGFQVSMALOD-UHFFFAOYSA-N	C10H18O3	C(CCCCC(=O)O)CCCC=O	Medium-chain fatty acids	146.1610973
10-Oxodecanoate|C02217	207.1002946	-1	[M+Na-2H]-	FYURGFQVSMALOD-UHFFFAOYSA-N	C10H18O3	C(CCCCC(=O)O)CCCC=O	Medium-chain fatty acids	147.490282
10-Oxodecanoate|C02217	231.1237946	-1	[M+HCOO]-	FYURGFQVSMALOD-UHFFFAOYSA-N	C10H18O3	C(CCCCC(=O)O)CCCC=O	Medium-chain fatty acids	149.0430803
Dehydroalanine|C02218	86.02472844	-1	[M-H]-	UQBOJOOOTLPNST-UHFFFAOYSA-N	C3H5NO2	C=C(C(=O)O)N	Alpha amino acids	121.7265914
Dehydroalanine|C02218	108.0067284	-1	[M+Na-2H]-	UQBOJOOOTLPNST-UHFFFAOYSA-N	C3H5NO2	C=C(C(=O)O)N	Alpha amino acids	126.3595579
Dehydroalanine|C02218	132.0302284	-1	[M+HCOO]-	UQBOJOOOTLPNST-UHFFFAOYSA-N	C3H5NO2	C=C(C(=O)O)N	Alpha amino acids	131.451488
2-Aminomuconate|C02220	156.0302078	-1	[M-H]-	ZRHONLCTYUYMIQ-HSFFGMMNSA-N	C6H7NO4	C(=C\C(=O)O)\C=C(/C(=O)O)\N	Alpha amino acids	128.4483833
2-Aminomuconate|C02220	178.0122078	-1	[M+Na-2H]-	ZRHONLCTYUYMIQ-HSFFGMMNSA-N	C6H7NO4	C(=C\C(=O)O)\C=C(/C(=O)O)\N	Alpha amino acids	130.1790769
2-Aminomuconate|C02220	202.0357078	-1	[M+HCOO]-	ZRHONLCTYUYMIQ-HSFFGMMNSA-N	C6H7NO4	C(=C\C(=O)O)\C=C(/C(=O)O)\N	Alpha amino acids	132.1374247
2-Cyanopyridine|C02221	103.0301482	-1	[M-H]-	FFNVQNRYTPFDDP-UHFFFAOYSA-N	C6H4N2	C1=CC=NC(=C1)C#N	Pyridines and derivatives	117.4473186
2-Cyanopyridine|C02221	125.0121482	-1	[M+Na-2H]-	FFNVQNRYTPFDDP-UHFFFAOYSA-N	C6H4N2	C1=CC=NC(=C1)C#N	Pyridines and derivatives	119.8112922
2-Cyanopyridine|C02221	149.0356482	-1	[M+HCOO]-	FFNVQNRYTPFDDP-UHFFFAOYSA-N	C6H4N2	C1=CC=NC(=C1)C#N	Pyridines and derivatives	122.4460558
2-Maleylacetate|C02222	157.0142233	-1	[M-H]-	SOXXPQLIZIPMIZ-UPHRSURJSA-N	C6H6O5	C(C(=O)/C=C\C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	128.5093302
2-Maleylacetate|C02222	178.9962233	-1	[M+Na-2H]-	SOXXPQLIZIPMIZ-UPHRSURJSA-N	C6H6O5	C(C(=O)/C=C\C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	130.2166321
2-Maleylacetate|C02222	203.0197233	-1	[M+HCOO]-	SOXXPQLIZIPMIZ-UPHRSURJSA-N	C6H6O5	C(C(=O)/C=C\C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	132.1488614
2-Methylbutanal|C02223	85.06586502	-1	[M-H]-	BYGQBDHUGHBGMD-UHFFFAOYSA-N	C5H10O	CCC(C)C=O	Short-chain aldehydes	129.7945615
2-Methylbutanal|C02223	107.047865	-1	[M+Na-2H]-	BYGQBDHUGHBGMD-UHFFFAOYSA-N	C5H10O	CCC(C)C=O	Short-chain aldehydes	134.4722519
2-Methylbutanal|C02223	131.071365	-1	[M+HCOO]-	BYGQBDHUGHBGMD-UHFFFAOYSA-N	C5H10O	CCC(C)C=O	Short-chain aldehydes	139.6216893
2-Methylcholine|C02224	117.1158893	-1	[M-H]-	JPKKMFOXWKNEEN-UHFFFAOYSA-N	C6H16NO	CC(C[N+](C)(C)C)O	Cholines	138.9277368
2-Methylcholine|C02224	139.0978893	-1	[M+Na-2H]-	JPKKMFOXWKNEEN-UHFFFAOYSA-N	C6H16NO	CC(C[N+](C)(C)C)O	Cholines	141.6568014
2-Methylcholine|C02224	163.1213893	-1	[M+HCOO]-	JPKKMFOXWKNEEN-UHFFFAOYSA-N	C6H16NO	CC(C[N+](C)(C)C)O	Cholines	144.6819742
2-Methylcitrate|C02225	205.0353527	-1	[M-H]-	YNOXCRMFGMSKIJ-NFNCENRGSA-N	C7H10O7	C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	137.9062699
2-Methylcitrate|C02225	227.0173527	-1	[M+Na-2H]-	YNOXCRMFGMSKIJ-NFNCENRGSA-N	C7H10O7	C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	138.9165445
2-Methylcitrate|C02225	251.0408527	-1	[M+HCOO]-	YNOXCRMFGMSKIJ-NFNCENRGSA-N	C7H10O7	C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	140.0996004
2-Naphthylamine|C02227	142.0661994	-1	[M-H]-	JBIJLHTVPXGSAM-UHFFFAOYSA-N	C10H9N	C1=CC=C2C=C(C=CC2=C1)N	Naphthalenes	129.3946232
2-Naphthylamine|C02227	164.0481994	-1	[M+Na-2H]-	JBIJLHTVPXGSAM-UHFFFAOYSA-N	C10H9N	C1=CC=C2C=C(C=CC2=C1)N	Naphthalenes	130.2133085
2-Naphthylamine|C02227	188.0716994	-1	[M+HCOO]-	JBIJLHTVPXGSAM-UHFFFAOYSA-N	C10H9N	C1=CC=C2C=C(C=CC2=C1)N	Naphthalenes	131.1792403
3-Methylguanine|C02230	164.0577599	-1	[M-H]-	XHBSBNYEHDQRCP-UHFFFAOYSA-N	C6H7N5O	CN1C2=C(C(=O)N=C1N)NC=N2	Purines and purine derivatives	131.2087967
3-Methylguanine|C02230	186.0397599	-1	[M+Na-2H]-	XHBSBNYEHDQRCP-UHFFFAOYSA-N	C6H7N5O	CN1C2=C(C(=O)N=C1N)NC=N2	Purines and purine derivatives	131.9508818
3-Methylguanine|C02230	210.0632599	-1	[M+HCOO]-	XHBSBNYEHDQRCP-UHFFFAOYSA-N	C6H7N5O	CN1C2=C(C(=O)N=C1N)NC=N2	Purines and purine derivatives	132.8277196
3-Nitroacrylate|C02231	115.9989076	-1	[M-H]-	MBNRADMGBBUWJK-OWOJBTEDSA-N	C3H3NO4	C(=C/[N+](=O)[O-])\C(=O)O	Acrylic acids and derivatives	120.7504347
3-Nitroacrylate|C02231	137.9809076	-1	[M+Na-2H]-	MBNRADMGBBUWJK-OWOJBTEDSA-N	C3H3NO4	C(=C/[N+](=O)[O-])\C(=O)O	Acrylic acids and derivatives	123.8808799
3-Nitroacrylate|C02231	162.0044076	-1	[M+HCOO]-	MBNRADMGBBUWJK-OWOJBTEDSA-N	C3H3NO4	C(=C/[N+](=O)[O-])\C(=O)O	Acrylic acids and derivatives	127.3419087
3-Oxoadipyl-CoA|C02232	908.134518	-1	[M-H]-	VKKKAAPGXHWXOO-BIEWRJSYSA-N	C27H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O	3-oxo-acyl CoAs	264.6122667
3-Oxoadipyl-CoA|C02232	930.116518	-1	[M+Na-2H]-	VKKKAAPGXHWXOO-BIEWRJSYSA-N	C27H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O	3-oxo-acyl CoAs	269.0661222
3-Oxoadipyl-CoA|C02232	954.140018	-1	[M+HCOO]-	VKKKAAPGXHWXOO-BIEWRJSYSA-N	C27H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O	3-oxo-acyl CoAs	273.9823933
3-Oxopentanoic acid|C02233	115.0400442	-1	[M-H]-	FHSUFDYFOHSYHI-UHFFFAOYSA-N	C5H8O3	CCC(=O)CC(=O)O	Short-chain keto acids and derivatives	125.4385897
3-Oxopentanoic acid|C02233	137.0220442	-1	[M+Na-2H]-	FHSUFDYFOHSYHI-UHFFFAOYSA-N	C5H8O3	CCC(=O)CC(=O)O	Short-chain keto acids and derivatives	128.6291556
3-Oxopentanoic acid|C02233	161.0455442	-1	[M+HCOO]-	FHSUFDYFOHSYHI-UHFFFAOYSA-N	C5H8O3	CCC(=O)CC(=O)O	Short-chain keto acids and derivatives	132.1654358
4-Cyanopyridine|C02234	103.0301482	-1	[M-H]-	GPHQHTOMRSGBNZ-UHFFFAOYSA-N	C6H4N2	C1=CN=CC=C1C#N	Pyridines and derivatives	118.3375249
4-Cyanopyridine|C02234	125.0121482	-1	[M+Na-2H]-	GPHQHTOMRSGBNZ-UHFFFAOYSA-N	C6H4N2	C1=CN=CC=C1C#N	Pyridines and derivatives	120.761795
4-Cyanopyridine|C02234	149.0356482	-1	[M+HCOO]-	GPHQHTOMRSGBNZ-UHFFFAOYSA-N	C6H4N2	C1=CN=CC=C1C#N	Pyridines and derivatives	123.4602115
4-Nitrocatechol|C02235	154.0145577	-1	[M-H]-	XJNPNXSISMKQEX-UHFFFAOYSA-N	C6H5NO4	C1=CC(=C(C=C1[N+](=O)[O-])O)O	Nitrophenols	125.2006151
4-Nitrocatechol|C02235	175.9965577	-1	[M+Na-2H]-	XJNPNXSISMKQEX-UHFFFAOYSA-N	C6H5NO4	C1=CC(=C(C=C1[N+](=O)[O-])O)O	Nitrophenols	126.3962112
4-Nitrocatechol|C02235	200.0200577	-1	[M+HCOO]-	XJNPNXSISMKQEX-UHFFFAOYSA-N	C6H5NO4	C1=CC(=C(C=C1[N+](=O)[O-])O)O	Nitrophenols	127.7640187
4-Sulfobenzoate|C02236	200.9862943	-1	[M-H]-	HWAQOZGATRIYQG-UHFFFAOYSA-N	C7H6O5S	C1=CC(=CC=C1C(=O)O)S(=O)(=O)O	4-sulfobenzoic acids	135.2372505
4-Sulfobenzoate|C02236	222.9682943	-1	[M+Na-2H]-	HWAQOZGATRIYQG-UHFFFAOYSA-N	C7H6O5S	C1=CC(=CC=C1C(=O)O)S(=O)(=O)O	4-sulfobenzoic acids	136.0050824
4-Sulfobenzoate|C02236	246.9917943	-1	[M+HCOO]-	HWAQOZGATRIYQG-UHFFFAOYSA-N	C7H6O5S	C1=CC(=CC=C1C(=O)O)S(=O)(=O)O	4-sulfobenzoic acids	136.920413
5-Valerolactone|C02240	99.0451296	-1	[M-H]-	OZJPLYNZGCXSJM-UHFFFAOYSA-N	C5H8O2	C1CCOC(=O)C1	Delta valerolactones	120.9789169
5-Valerolactone|C02240	121.0271296	-1	[M+Na-2H]-	OZJPLYNZGCXSJM-UHFFFAOYSA-N	C5H8O2	C1CCOC(=O)C1	Delta valerolactones	124.0482542
5-Valerolactone|C02240	145.0506296	-1	[M+HCOO]-	OZJPLYNZGCXSJM-UHFFFAOYSA-N	C5H8O2	C1CCOC(=O)C1	Delta valerolactones	127.4491453
7-Methyladenine|C02241	148.0628453	-1	[M-H]-	HCGHYQLFMPXSDU-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=C1C(=NC=N2)N	6-aminopurines	128.5407304
7-Methyladenine|C02241	170.0448453	-1	[M+Na-2H]-	HCGHYQLFMPXSDU-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=C1C(=NC=N2)N	6-aminopurines	129.5607562
7-Methyladenine|C02241	194.0683453	-1	[M+HCOO]-	HCGHYQLFMPXSDU-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=C1C(=NC=N2)N	6-aminopurines	130.7373884
7-Methylguanine|C02242	164.0577599	-1	[M-H]-	FZWGECJQACGGTI-UHFFFAOYSA-N	C6H7N5O	CN1C=NC2=C1C(=O)N=C(N2)N	Hypoxanthines	132.6520273
7-Methylguanine|C02242	186.0397599	-1	[M+Na-2H]-	FZWGECJQACGGTI-UHFFFAOYSA-N	C6H7N5O	CN1C=NC2=C1C(=O)N=C(N2)N	Hypoxanthines	133.399119
7-Methylguanine|C02242	210.0632599	-1	[M+HCOO]-	FZWGECJQACGGTI-UHFFFAOYSA-N	C6H7N5O	CN1C=NC2=C1C(=O)N=C(N2)N	Hypoxanthines	134.2827002
8-Oxocoformycin|C02243	281.0891197	-1	[M-H]-	PICFAMQFTUCMDC-PNHWDRBUSA-N	C11H14N4O5	C1C(=O)C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Glycosylamines	162.5527125
8-Oxocoformycin|C02243	303.0711197	-1	[M+Na-2H]-	PICFAMQFTUCMDC-PNHWDRBUSA-N	C11H14N4O5	C1C(=O)C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Glycosylamines	161.9707932
8-Oxocoformycin|C02243	327.0946197	-1	[M+HCOO]-	PICFAMQFTUCMDC-PNHWDRBUSA-N	C11H14N4O5	C1C(=O)C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Glycosylamines	161.4462061
Anthraniloyl-CoA|C02247	885.1450231	-1	[M-H]-	XLURBJBQJZCJHJ-TYHXJLICSA-N	C28H41N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4N)O	Acyl CoAs	253.6527883
Anthraniloyl-CoA|C02247	907.1270231	-1	[M+Na-2H]-	XLURBJBQJZCJHJ-TYHXJLICSA-N	C28H41N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4N)O	Acyl CoAs	257.9223365
Anthraniloyl-CoA|C02247	931.1505231	-1	[M+HCOO]-	XLURBJBQJZCJHJ-TYHXJLICSA-N	C28H41N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4N)O	Acyl CoAs	262.6447066
Arachidonyl-CoA|C02249	1052.337575	-1	[M-H]-	JDEPVTUUCBFJIW-YQVDHACTSA-N	C41H66N7O17P3S	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	314.7536865
Arachidonyl-CoA|C02249	1074.319575	-1	[M+Na-2H]-	JDEPVTUUCBFJIW-YQVDHACTSA-N	C41H66N7O17P3S	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	321.0554745
Arachidonyl-CoA|C02249	1098.343075	-1	[M+HCOO]-	JDEPVTUUCBFJIW-YQVDHACTSA-N	C41H66N7O17P3S	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	327.8804564
Benzoylagmatine|C02253	233.1407613	-1	[M-H]-	ZRBMNUPECIGKKJ-UHFFFAOYSA-N	C12H18N4O	C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N	Benzamides	157.3692305
Benzoylagmatine|C02253	255.1227613	-1	[M+Na-2H]-	ZRBMNUPECIGKKJ-UHFFFAOYSA-N	C12H18N4O	C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N	Benzamides	157.9050516
Benzoylagmatine|C02253	279.1462613	-1	[M+HCOO]-	ZRBMNUPECIGKKJ-UHFFFAOYSA-N	C12H18N4O	C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N	Benzamides	158.5959749
Castanospermine|C02256	188.0928081	-1	[M-H]-	JDVVGAQPNNXQDW-TVNFTVLESA-N	C8H15NO4	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O	Indolizidines	139.7501043
Castanospermine|C02256	210.0748081	-1	[M+Na-2H]-	JDVVGAQPNNXQDW-TVNFTVLESA-N	C8H15NO4	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O	Indolizidines	140.2224495
Castanospermine|C02256	234.0983081	-1	[M+HCOO]-	JDVVGAQPNNXQDW-TVNFTVLESA-N	C8H15NO4	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O	Indolizidines	140.8281301
D-2-Aminobutyrate|C02261	102.0560286	-1	[M-H]-	QWCKQJZIFLGMSD-GSVOUGTGSA-N	C4H9NO2	CC[C@H](C(=O)O)N	D-alpha-amino acids	123.3253666
D-2-Aminobutyrate|C02261	124.0380286	-1	[M+Na-2H]-	QWCKQJZIFLGMSD-GSVOUGTGSA-N	C4H9NO2	CC[C@H](C(=O)O)N	D-alpha-amino acids	127.1964995
D-2-Aminobutyrate|C02261	148.0615286	-1	[M+HCOO]-	QWCKQJZIFLGMSD-GSVOUGTGSA-N	C4H9NO2	CC[C@H](C(=O)O)N	D-alpha-amino acids	131.468426
D-Glucose oxime|C02264	194.0669872	-1	[M-H]-	FQDOAQMGAIINEJ-LJVFLWCUSA-N	C6H13NO6	C([C@H]([C@H]([C@@H]([C@H](/C=N/O)O)O)O)O)O	Hexoses	136.291521
D-Glucose oxime|C02264	216.0489872	-1	[M+Na-2H]-	FQDOAQMGAIINEJ-LJVFLWCUSA-N	C6H13NO6	C([C@H]([C@H]([C@@H]([C@H](/C=N/O)O)O)O)O)O	Hexoses	137.4377574
D-Glucose oxime|C02264	240.0724872	-1	[M+HCOO]-	FQDOAQMGAIINEJ-LJVFLWCUSA-N	C6H13NO6	C([C@H]([C@H]([C@@H]([C@H](/C=N/O)O)O)O)O)O	Hexoses	138.7717013
D-Xylonolactone|C02266	147.0298734	-1	[M-H]-	XXBSUZSONOQQGK-FLRLBIABSA-N	C5H8O5	C1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O	Delta valerolactones	123.9129744
D-Xylonolactone|C02266	169.0118734	-1	[M+Na-2H]-	XXBSUZSONOQQGK-FLRLBIABSA-N	C5H8O5	C1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O	Delta valerolactones	125.5451845
D-Xylonolactone|C02266	193.0353734	-1	[M+HCOO]-	XXBSUZSONOQQGK-FLRLBIABSA-N	C5H8O5	C1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O	Delta valerolactones	127.3897316
Deoxycoformycin|C02267	267.1098551	-1	[M-H]-	FPVKHBSQESCIEP-JQCXWYLXSA-N	C11H16N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O	Imidazodiazepines	161.4825356
Deoxycoformycin|C02267	289.0918551	-1	[M+Na-2H]-	FPVKHBSQESCIEP-JQCXWYLXSA-N	C11H16N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O	Imidazodiazepines	161.0245653
Deoxycoformycin|C02267	313.1153551	-1	[M+HCOO]-	FPVKHBSQESCIEP-JQCXWYLXSA-N	C11H16N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O	Imidazodiazepines	160.633593
Dichloromethane|C02271	82.94605544	-1	[M-H]-	YMWUJEATGCHHMB-UHFFFAOYSA-N	CH2Cl2	C(Cl)Cl	Halomethanes	181.4104067
Dichloromethane|C02271	104.9280554	-1	[M+Na-2H]-	YMWUJEATGCHHMB-UHFFFAOYSA-N	CH2Cl2	C(Cl)Cl	Halomethanes	189.8122116
Dichloromethane|C02271	128.9515554	-1	[M+HCOO]-	YMWUJEATGCHHMB-UHFFFAOYSA-N	CH2Cl2	C(Cl)Cl	Halomethanes	198.9879811
Diethyl sulfide|C02272	89.0430214	-1	[M-H]-	LJSQFQKUNVCTIA-UHFFFAOYSA-N	C4H10S	CCSCC	Dialkylthioethers	140.9281655
Diethyl sulfide|C02272	111.0250214	-1	[M+Na-2H]-	LJSQFQKUNVCTIA-UHFFFAOYSA-N	C4H10S	CCSCC	Dialkylthioethers	146.577512
Diethyl sulfide|C02272	135.0485214	-1	[M+HCOO]-	LJSQFQKUNVCTIA-UHFFFAOYSA-N	C4H10S	CCSCC	Dialkylthioethers	152.779691
Digalacturonate|C02273	369.0674408	-1	[M-H]-	IGSYEZFZPOZFNC-LKIWRGPLSA-N	C12H18O13	[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O	O-glucuronides	175.6964233
Digalacturonate|C02273	391.0494408	-1	[M+Na-2H]-	IGSYEZFZPOZFNC-LKIWRGPLSA-N	C12H18O13	[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O	O-glucuronides	175.1012303
Digalacturonate|C02273	415.0729408	-1	[M+HCOO]-	IGSYEZFZPOZFNC-LKIWRGPLSA-N	C12H18O13	[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O	O-glucuronides	174.5828489
Dihydrocoumarin|C02274	147.0451296	-1	[M-H]-	VMUXSMXIQBNMGZ-UHFFFAOYSA-N	C9H8O2	C1CC(=O)OC2=CC=CC=C21	3,4-dihydrocoumarins	129.5572503
Dihydrocoumarin|C02274	169.0271296	-1	[M+Na-2H]-	VMUXSMXIQBNMGZ-UHFFFAOYSA-N	C9H8O2	C1CC(=O)OC2=CC=CC=C21	3,4-dihydrocoumarins	130.3489866
Dihydrocoumarin|C02274	193.0506296	-1	[M+HCOO]-	VMUXSMXIQBNMGZ-UHFFFAOYSA-N	C9H8O2	C1CC(=O)OC2=CC=CC=C21	3,4-dihydrocoumarins	131.2876258
1-Dodecanol|C02277	185.1910657	-1	[M-H]-	LQZZUXJYWNFBMV-UHFFFAOYSA-N	C12H26O	CCCCCCCCCCCCO	Fatty alcohols	151.9559687
1-Dodecanol|C02277	207.1730657	-1	[M+Na-2H]-	LQZZUXJYWNFBMV-UHFFFAOYSA-N	C12H26O	CCCCCCCCCCCCO	Fatty alcohols	153.4497615
1-Dodecanol|C02277	231.1965657	-1	[M+HCOO]-	LQZZUXJYWNFBMV-UHFFFAOYSA-N	C12H26O	CCCCCCCCCCCCO	Fatty alcohols	155.194924
Dodecylaldehyde|C02278	183.1754156	-1	[M-H]-	HFJRKMMYBMWEAD-UHFFFAOYSA-N	C12H24O	CCCCCCCCCCCC=O	Medium-chain aldehydes	151.7097795
Dodecylaldehyde|C02278	205.1574156	-1	[M+Na-2H]-	HFJRKMMYBMWEAD-UHFFFAOYSA-N	C12H24O	CCCCCCCCCCCC=O	Medium-chain aldehydes	153.2060331
Dodecylaldehyde|C02278	229.1809156	-1	[M+HCOO]-	HFJRKMMYBMWEAD-UHFFFAOYSA-N	C12H24O	CCCCCCCCCCCC=O	Medium-chain aldehydes	154.9524802
Glycyrrhetinate|C02283	469.3323103	-1	[M-H]-	MPDGHEJMBKOTSU-YKLVYJNSSA-N	C30H46O4	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O	Triterpenoids	213.6582279
Glycyrrhetinate|C02283	491.3143103	-1	[M+Na-2H]-	MPDGHEJMBKOTSU-YKLVYJNSSA-N	C30H46O4	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O	Triterpenoids	215.7195815
Glycyrrhetinate|C02283	515.3378103	-1	[M+HCOO]-	MPDGHEJMBKOTSU-YKLVYJNSSA-N	C30H46O4	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O	Triterpenoids	218.1354163
Glycyrrhizinate|C02284	821.3964864	-1	[M-H]-	LPLVUJXQOOQHMX-MOGLOQIBSA-N	C42H62O16	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O	Triterpene saponins	244.1261022
Glycyrrhizinate|C02284	843.3784864	-1	[M+Na-2H]-	LPLVUJXQOOQHMX-MOGLOQIBSA-N	C42H62O16	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O	Triterpene saponins	249.5363931
Glycyrrhizinate|C02284	867.4019864	-1	[M+HCOO]-	LPLVUJXQOOQHMX-MOGLOQIBSA-N	C42H62O16	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O	Triterpene saponins	255.523943
Hydroxymalonate|C02287	118.9985733	-1	[M-H]-	ROBFUDYVXSDBQM-UHFFFAOYSA-N	C3H4O5	C(C(=O)O)(C(=O)O)O	Dicarboxylic acids and derivatives	119.0137791
Hydroxymalonate|C02287	140.9805733	-1	[M+Na-2H]-	ROBFUDYVXSDBQM-UHFFFAOYSA-N	C3H4O5	C(C(=O)O)(C(=O)O)O	Dicarboxylic acids and derivatives	122.1836963
Hydroxymalonate|C02287	165.0040733	-1	[M+HCOO]-	ROBFUDYVXSDBQM-UHFFFAOYSA-N	C3H4O5	C(C(=O)O)(C(=O)O)O	Dicarboxylic acids and derivatives	125.6873227
Isopiperitenone|C02289	149.0971652	-1	[M-H]-	SEZLYIWMVRUIKT-VIFPVBQESA-N	C10H14O	CC1=CC(=O)[C@@H](CC1)C(=C)C	Menthane monoterpenoids	134.2667986
Isopiperitenone|C02289	171.0791652	-1	[M+Na-2H]-	SEZLYIWMVRUIKT-VIFPVBQESA-N	C10H14O	CC1=CC(=O)[C@@H](CC1)C(=C)C	Menthane monoterpenoids	135.7200997
Isopiperitenone|C02289	195.1026652	-1	[M+HCOO]-	SEZLYIWMVRUIKT-VIFPVBQESA-N	C10H14O	CC1=CC(=O)[C@@H](CC1)C(=C)C	Menthane monoterpenoids	137.3855741
L-Carnitinamide|C02290	160.1217029	-1	[M-H]-	KWIXGIMKELMNGH-ZCFIWIBFSA-O	C7H17N2O2	C[N+](C)(C)C[C@@H](CC(=O)N)O	Cholines	145.0070648
L-Carnitinamide|C02290	182.1037029	-1	[M+Na-2H]-	KWIXGIMKELMNGH-ZCFIWIBFSA-O	C7H17N2O2	C[N+](C)(C)C[C@@H](CC(=O)N)O	Cholines	146.7931707
L-Carnitinamide|C02290	206.1272029	-1	[M+HCOO]-	KWIXGIMKELMNGH-ZCFIWIBFSA-O	C7H17N2O2	C[N+](C)(C)C[C@@H](CC(=O)N)O	Cholines	148.8001074
Latia luciferin|C02293	235.1703302	-1	[M-H]-	MJURCEOLOMHLAX-ZRDIBKRKSA-N	C15H24O2	CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C	Enol esters	163.2859673
Latia luciferin|C02293	257.1523302	-1	[M+Na-2H]-	MJURCEOLOMHLAX-ZRDIBKRKSA-N	C15H24O2	CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C	Enol esters	164.0804183
Latia luciferin|C02293	281.1758302	-1	[M+HCOO]-	MJURCEOLOMHLAX-ZRDIBKRKSA-N	C15H24O2	CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C	Enol esters	165.064812
Methylguanidine|C02294	72.05669728	-1	[M-H]-	CHJJGSNFBQVOTG-UHFFFAOYSA-N	C2H7N3	CN=C(N)N	Guanidines	128.5232039
Methylguanidine|C02294	94.03869728	-1	[M+Na-2H]-	CHJJGSNFBQVOTG-UHFFFAOYSA-N	C2H7N3	CN=C(N)N	Guanidines	134.3257007
Methylguanidine|C02294	118.0621973	-1	[M+HCOO]-	CHJJGSNFBQVOTG-UHFFFAOYSA-N	C2H7N3	CN=C(N)N	Guanidines	140.6861605
Methylitaconate|C02295	143.0349588	-1	[M-H]-	IZFHMLDRUVYBGK-UHFFFAOYSA-N	C6H8O4	CC(C(=C)C(=O)O)C(=O)O	Methyl-branched fatty acids	126.8274755
Methylitaconate|C02295	165.0169588	-1	[M+Na-2H]-	IZFHMLDRUVYBGK-UHFFFAOYSA-N	C6H8O4	CC(C(=C)C(=O)O)C(=O)O	Methyl-branched fatty acids	129.1051743
Methylitaconate|C02295	189.0404588	-1	[M+HCOO]-	IZFHMLDRUVYBGK-UHFFFAOYSA-N	C6H8O4	CC(C(=C)C(=O)O)C(=O)O	Methyl-branched fatty acids	131.6508388
N-Acetylindoxyl|C02298	174.0560286	-1	[M-H]-	NNJXIAOPPYUVAX-UHFFFAOYSA-N	C10H9NO2	CC(=O)N1C=C(C2=CC=CC=C21)O	Hydroxyindoles	136.4290043
N-Acetylindoxyl|C02298	196.0380286	-1	[M+Na-2H]-	NNJXIAOPPYUVAX-UHFFFAOYSA-N	C10H9NO2	CC(=O)N1C=C(C2=CC=CC=C21)O	Hydroxyindoles	136.8251849
N-Acetylindoxyl|C02298	220.0615286	-1	[M+HCOO]-	NNJXIAOPPYUVAX-UHFFFAOYSA-N	C10H9NO2	CC(=O)N1C=C(C2=CC=CC=C21)O	Hydroxyindoles	137.3380194
N-Methylaniline|C02299	106.0661994	-1	[M-H]-	AFBPFSWMIHJQDM-UHFFFAOYSA-N	C7H9N	CNC1=CC=CC=C1	Phenylalkylamines	120.5563708
N-Methylaniline|C02299	128.0481994	-1	[M+Na-2H]-	AFBPFSWMIHJQDM-UHFFFAOYSA-N	C7H9N	CNC1=CC=CC=C1	Phenylalkylamines	123.1306147
N-Methylaniline|C02299	152.0716994	-1	[M+HCOO]-	AFBPFSWMIHJQDM-UHFFFAOYSA-N	C7H9N	CNC1=CC=CC=C1	Phenylalkylamines	125.9950277
Phenylhydrazine|C02304	107.0614483	-1	[M-H]-	HKOOXMFOFWEVGF-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C=C1)NN	Phenylhydrazines	120.925291
Phenylhydrazine|C02304	129.0434483	-1	[M+Na-2H]-	HKOOXMFOFWEVGF-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C=C1)NN	Phenylhydrazines	123.4994985
Phenylhydrazine|C02304	153.0669483	-1	[M+HCOO]-	HKOOXMFOFWEVGF-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C=C1)NN	Phenylhydrazines	126.3625407
Phosphocreatine|C02305	210.0285071	-1	[M-H]-	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	C4H10N3O5P	CN(CC(=O)O)/C(=N/P(=O)(O)O)/N	Alpha amino acids and derivatives	137.75696
Phosphocreatine|C02305	232.0105071	-1	[M+Na-2H]-	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	C4H10N3O5P	CN(CC(=O)O)/C(=N/P(=O)(O)O)/N	Alpha amino acids and derivatives	139.1195049
Phosphocreatine|C02305	256.0340071	-1	[M+HCOO]-	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	C4H10N3O5P	CN(CC(=O)O)/C(=N/P(=O)(O)O)/N	Alpha amino acids and derivatives	140.6781436
Phosphoramidate|C02306	95.98557965	-1	[M-H]-	PTMHPRAIXMAOOB-UHFFFAOYSA-N	H4NO3P	NP(=O)(O)O	Non-metal phosphonates	131.1395161
Phosphoramidate|C02306	117.9675797	-1	[M+Na-2H]-	PTMHPRAIXMAOOB-UHFFFAOYSA-N	H4NO3P	NP(=O)(O)O	Non-metal phosphonates	136.8604503
Phosphoramidate|C02306	141.9910797	-1	[M+HCOO]-	PTMHPRAIXMAOOB-UHFFFAOYSA-N	H4NO3P	NP(=O)(O)O	Non-metal phosphonates	143.1261379
Salicyl alcohol|C02323	123.0451296	-1	[M-H]-	CQRYARSYNCAZFO-UHFFFAOYSA-N	C7H8O2	C1=CC=C(C(=C1)CO)O	Benzyl alcohols	122.9548005
Salicyl alcohol|C02323	145.0271296	-1	[M+Na-2H]-	CQRYARSYNCAZFO-UHFFFAOYSA-N	C7H8O2	C1=CC=C(C(=C1)CO)O	Benzyl alcohols	125.0225367
Salicyl alcohol|C02323	169.0506296	-1	[M+HCOO]-	CQRYARSYNCAZFO-UHFFFAOYSA-N	C7H8O2	C1=CC=C(C(=C1)CO)O	Benzyl alcohols	127.3388547
Sinapyl alcohol|C02325	209.081909	-1	[M-H]-	LZFOPEXOUVTGJS-ONEGZZNKSA-N	C11H14O4	COC1=CC(=CC(=C1O)OC)/C=C/CO	Methoxyphenols	147.0495987
Sinapyl alcohol|C02325	231.063909	-1	[M+Na-2H]-	LZFOPEXOUVTGJS-ONEGZZNKSA-N	C11H14O4	COC1=CC(=CC(=C1O)OC)/C=C/CO	Methoxyphenols	147.6575212
Sinapyl alcohol|C02325	255.087409	-1	[M+HCOO]-	LZFOPEXOUVTGJS-ONEGZZNKSA-N	C11H14O4	COC1=CC(=CC(=C1O)OC)/C=C/CO	Methoxyphenols	148.4174439
Tolmetin sodium|C02328	278.0798377	-1	[M-H]-	QGUALMNFRILWRA-UHFFFAOYSA-M	C15H14NNaO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]	NA	161.8665989
Tolmetin sodium|C02328	300.0618377	-1	[M+Na-2H]-	QGUALMNFRILWRA-UHFFFAOYSA-M	C15H14NNaO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]	NA	161.9580287
Tolmetin sodium|C02328	324.0853377	-1	[M+HCOO]-	QGUALMNFRILWRA-UHFFFAOYSA-M	C15H14NNaO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]	NA	162.1860311
Vinylacetyl-CoA|C02331	834.134124	-1	[M-H]-	UATIGEHITDTAGF-CITAKDKDSA-N	C25H40N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC=C)O	Acyl CoAs	250.4390652
Vinylacetyl-CoA|C02331	856.116124	-1	[M+Na-2H]-	UATIGEHITDTAGF-CITAKDKDSA-N	C25H40N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC=C)O	Acyl CoAs	254.5287831
Vinylacetyl-CoA|C02331	880.139624	-1	[M+HCOO]-	UATIGEHITDTAGF-CITAKDKDSA-N	C25H40N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC=C)O	Acyl CoAs	259.0733965
Xanthopterin-B2|C02333	237.0629049	-1	[M-H]-	PINNBMAOEJRIQL-UHFFFAOYSA-N	C9H10N4O4	CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O	Pteridines and derivatives	151.7324541
Xanthopterin-B2|C02333	259.0449049	-1	[M+Na-2H]-	PINNBMAOEJRIQL-UHFFFAOYSA-N	C9H10N4O4	CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O	Pteridines and derivatives	151.6404193
Xanthopterin-B2|C02333	283.0684049	-1	[M+HCOO]-	PINNBMAOEJRIQL-UHFFFAOYSA-N	C9H10N4O4	CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O	Pteridines and derivatives	151.6372376
Z-Arg-Arg-NHMec|C02334	620.2950303	-1	[M-H]-	MPTXQKPPFWMRPT-GOTSBHOMSA-N	C30H39N9O6	CC1=CC(=O)OC2=C1C=CC(=C2)N[C@@H](CCCN=C(N)N)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3	NA	227.6284205
Z-Arg-Arg-NHMec|C02334	642.2770303	-1	[M+Na-2H]-	MPTXQKPPFWMRPT-GOTSBHOMSA-N	C30H39N9O6	CC1=CC(=O)OC2=C1C=CC(=C2)N[C@@H](CCCN=C(N)N)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3	NA	230.4824152
Z-Arg-Arg-NHMec|C02334	666.3005303	-1	[M+HCOO]-	MPTXQKPPFWMRPT-GOTSBHOMSA-N	C30H39N9O6	CC1=CC(=O)OC2=C1C=CC(=C2)N[C@@H](CCCN=C(N)N)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3	NA	233.7384838
beta-Alanyl-CoA|C02335	837.1450231	-1	[M-H]-	RUWSXZUPLIXLGD-IEXPHMLFSA-N	C24H41N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCN)O	Acyl CoAs	252.5150539
beta-Alanyl-CoA|C02335	859.1270231	-1	[M+Na-2H]-	RUWSXZUPLIXLGD-IEXPHMLFSA-N	C24H41N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCN)O	Acyl CoAs	256.5047903
beta-Alanyl-CoA|C02335	883.1505231	-1	[M+HCOO]-	RUWSXZUPLIXLGD-IEXPHMLFSA-N	C24H41N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCN)O	Acyl CoAs	260.9433476
(+)-Norephedrine|C02343	150.0924141	-1	[M-H]-	DLNKOYKMWOXYQA-VXNVDRBHSA-N	C9H13NO	C[C@H]([C@H](C1=CC=CC=C1)O)N	Phenylpropanes	133.6805473
(+)-Norephedrine|C02343	172.0744141	-1	[M+Na-2H]-	DLNKOYKMWOXYQA-VXNVDRBHSA-N	C9H13NO	C[C@H]([C@H](C1=CC=CC=C1)O)N	Phenylpropanes	135.1353851
(+)-Norephedrine|C02343	196.0979141	-1	[M+HCOO]-	DLNKOYKMWOXYQA-VXNVDRBHSA-N	C9H13NO	C[C@H]([C@H](C1=CC=CC=C1)O)N	Phenylpropanes	136.8010855
(-)-endo-Fenchol|C02344	153.1284653	-1	[M-H]-	IAIHUHQCLTYTSF-MRTMQBJTSA-N	C10H18O	C[C@]12CC[C@H](C1)C([C@H]2O)(C)C	Bicyclic monoterpenoids	137.3374248
(-)-endo-Fenchol|C02344	175.1104653	-1	[M+Na-2H]-	IAIHUHQCLTYTSF-MRTMQBJTSA-N	C10H18O	C[C@]12CC[C@H](C1)C([C@H]2O)(C)C	Bicyclic monoterpenoids	138.6390655
(-)-endo-Fenchol|C02344	199.1339653	-1	[M+HCOO]-	IAIHUHQCLTYTSF-MRTMQBJTSA-N	C10H18O	C[C@]12CC[C@H](C1)C([C@H]2O)(C)C	Bicyclic monoterpenoids	140.1372473
(2S)-Flavan-4-ol|C02345	225.0920798	-1	[M-H]-	YTMFRMLVZQOBDR-WUJWULDRSA-N	C15H14O2	C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3	Flavan-4-ols	156.7119292
(2S)-Flavan-4-ol|C02345	247.0740798	-1	[M+Na-2H]-	YTMFRMLVZQOBDR-WUJWULDRSA-N	C15H14O2	C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3	Flavan-4-ols	156.3041566
(2S)-Flavan-4-ol|C02345	271.0975798	-1	[M+HCOO]-	YTMFRMLVZQOBDR-WUJWULDRSA-N	C15H14O2	C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3	Flavan-4-ols	155.9737421
o-Benzoquinone|C02351	107.0138294	-1	[M-H]-	WOAHJDHKFWSLKE-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C(=O)C=C1	O-benzoquinones	117.6548655
o-Benzoquinone|C02351	128.9958294	-1	[M+Na-2H]-	WOAHJDHKFWSLKE-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C(=O)C=C1	O-benzoquinones	120.1438081
o-Benzoquinone|C02351	153.0193294	-1	[M+HCOO]-	WOAHJDHKFWSLKE-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C(=O)C=C1	O-benzoquinones	122.9093641
2',3'-Cyclic AMP|C02353	328.0452198	-1	[M-H]-	KMYWVDDIPVNLME-KQYNXXCUSA-N	C10H12N5O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O	2',3'-cyclic purine nucleotides	166.3873289
2',3'-Cyclic AMP|C02353	350.0272198	-1	[M+Na-2H]-	KMYWVDDIPVNLME-KQYNXXCUSA-N	C10H12N5O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O	2',3'-cyclic purine nucleotides	165.7006591
2',3'-Cyclic AMP|C02353	374.0507198	-1	[M+HCOO]-	KMYWVDDIPVNLME-KQYNXXCUSA-N	C10H12N5O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O	2',3'-cyclic purine nucleotides	165.069333
2',3'-Cyclic CMP|C02354	304.0339865	-1	[M-H]-	NMPZCCZXCOMSDQ-XVFCMESISA-N	C9H12N3O7P	C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O	2',3'-cyclic pyrimidine nucleotides	160.5735349
2',3'-Cyclic CMP|C02354	326.0159865	-1	[M+Na-2H]-	NMPZCCZXCOMSDQ-XVFCMESISA-N	C9H12N3O7P	C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O	2',3'-cyclic pyrimidine nucleotides	160.1693743
2',3'-Cyclic CMP|C02354	350.0394865	-1	[M+HCOO]-	NMPZCCZXCOMSDQ-XVFCMESISA-N	C9H12N3O7P	C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O	2',3'-cyclic pyrimidine nucleotides	159.8398296
2',3'-Cyclic UMP|C02355	305.018002	-1	[M-H]-	HWDMHJDYMFRXOX-XVFCMESISA-N	C9H11N2O8P	C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O	2',3'-cyclic pyrimidine nucleotides	159.7893762
2',3'-Cyclic UMP|C02355	327.000002	-1	[M+Na-2H]-	HWDMHJDYMFRXOX-XVFCMESISA-N	C9H11N2O8P	C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O	2',3'-cyclic pyrimidine nucleotides	159.3506677
2',3'-Cyclic UMP|C02355	351.023502	-1	[M+HCOO]-	HWDMHJDYMFRXOX-XVFCMESISA-N	C9H11N2O8P	C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O	2',3'-cyclic pyrimidine nucleotides	158.9828616
2-Chlorobenzoate|C02357	154.9905071	-1	[M-H]-	IKCLCGXPQILATA-UHFFFAOYSA-N	C7H5ClO2	C1=CC=C(C(=C1)C(=O)O)Cl	Halobenzoic acids	123.9560562
2-Chlorobenzoate|C02357	176.9725071	-1	[M+Na-2H]-	IKCLCGXPQILATA-UHFFFAOYSA-N	C7H5ClO2	C1=CC=C(C(=C1)C(=O)O)Cl	Halobenzoic acids	125.5451835
2-Chlorobenzoate|C02357	200.9960071	-1	[M+HCOO]-	IKCLCGXPQILATA-UHFFFAOYSA-N	C7H5ClO2	C1=CC=C(C(=C1)C(=O)O)Cl	Halobenzoic acids	127.3425731
2-Fluorobenzoate|C02359	139.0200577	-1	[M-H]-	NSTREUWFTAOOKS-UHFFFAOYSA-N	C7H5FO2	C1=CC=C(C(=C1)C(=O)O)F	Halobenzoic acids	121.6789341
2-Fluorobenzoate|C02359	161.0020577	-1	[M+Na-2H]-	NSTREUWFTAOOKS-UHFFFAOYSA-N	C7H5FO2	C1=CC=C(C(=C1)C(=O)O)F	Halobenzoic acids	123.2243027
2-Fluorobenzoate|C02359	185.0255577	-1	[M+HCOO]-	NSTREUWFTAOOKS-UHFFFAOYSA-N	C7H5FO2	C1=CC=C(C(=C1)C(=O)O)F	Halobenzoic acids	124.971684
2-Hydroxyadipate|C02360	161.0455235	-1	[M-H]-	OTTXIFWBPRRYOG-UHFFFAOYSA-N	C6H10O5	C(CC(C(=O)O)O)CC(=O)O	Medium-chain fatty acids	130.8349815
2-Hydroxyadipate|C02360	183.0275235	-1	[M+Na-2H]-	OTTXIFWBPRRYOG-UHFFFAOYSA-N	C6H10O5	C(CC(C(=O)O)O)CC(=O)O	Medium-chain fatty acids	132.6051262
2-Hydroxyadipate|C02360	207.0510235	-1	[M+HCOO]-	OTTXIFWBPRRYOG-UHFFFAOYSA-N	C6H10O5	C(CC(C(=O)O)O)CC(=O)O	Medium-chain fatty acids	134.6092691
2-Oxosuccinamate|C02362	130.0145577	-1	[M-H]-	ONGPAWNLFDCRJE-UHFFFAOYSA-N	C4H5NO4	C(C(=O)C(=O)O)C(=O)N	Short-chain keto acids and derivatives	121.6867583
2-Oxosuccinamate|C02362	151.9965577	-1	[M+Na-2H]-	ONGPAWNLFDCRJE-UHFFFAOYSA-N	C4H5NO4	C(C(=O)C(=O)O)C(=O)N	Short-chain keto acids and derivatives	124.2872105
2-Oxosuccinamate|C02362	176.0200577	-1	[M+HCOO]-	ONGPAWNLFDCRJE-UHFFFAOYSA-N	C4H5NO4	C(C(=O)C(=O)O)C(=O)N	Short-chain keto acids and derivatives	127.177994
3-Ethoxybenzoate|C02363	165.0556943	-1	[M-H]-	DTFQMPQJMDEWKJ-UHFFFAOYSA-N	C9H10O3	CCOC1=CC=CC(=C1)C(=O)O	Benzoic acids	134.3029666
3-Ethoxybenzoate|C02363	187.0376943	-1	[M+Na-2H]-	DTFQMPQJMDEWKJ-UHFFFAOYSA-N	C9H10O3	CCOC1=CC=CC(=C1)C(=O)O	Benzoic acids	135.3650151
3-Ethoxybenzoate|C02363	211.0611943	-1	[M+HCOO]-	DTFQMPQJMDEWKJ-UHFFFAOYSA-N	C9H10O3	CCOC1=CC=CC(=C1)C(=O)O	Benzoic acids	136.5996593
3-Fluorobenzoate|C02364	139.0200577	-1	[M-H]-	MXNBDFWNYRNIBH-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC(=C1)F)C(=O)O	Halobenzoic acids	121.6640034
3-Fluorobenzoate|C02364	161.0020577	-1	[M+Na-2H]-	MXNBDFWNYRNIBH-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC(=C1)F)C(=O)O	Halobenzoic acids	123.2100357
3-Fluorobenzoate|C02364	185.0255577	-1	[M+HCOO]-	MXNBDFWNYRNIBH-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC(=C1)F)C(=O)O	Halobenzoic acids	124.9581389
3-Methyloxindole|C02366	146.061114	-1	[M-H]-	BBZCPUCZKLTAJQ-UHFFFAOYSA-N	C9H9NO	CC1C2=CC=CC=C2NC1=O	Indolines	130.0846689
3-Methyloxindole|C02366	168.043114	-1	[M+Na-2H]-	BBZCPUCZKLTAJQ-UHFFFAOYSA-N	C9H9NO	CC1C2=CC=CC=C2NC1=O	Indolines	130.9935121
3-Methyloxindole|C02366	192.066614	-1	[M+HCOO]-	BBZCPUCZKLTAJQ-UHFFFAOYSA-N	C9H9NO	CC1C2=CC=CC=C2NC1=O	Indolines	132.0574828
3-Oxododecanoic acid|C02367	213.1495947	-1	[M-H]-	DZHSPYMHDVROSM-UHFFFAOYSA-N	C12H22O3	CCCCCCCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	155.4635728
3-Oxododecanoic acid|C02367	235.1315947	-1	[M+Na-2H]-	DZHSPYMHDVROSM-UHFFFAOYSA-N	C12H22O3	CCCCCCCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	156.5712321
3-Oxododecanoic acid|C02367	259.1550947	-1	[M+HCOO]-	DZHSPYMHDVROSM-UHFFFAOYSA-N	C12H22O3	CCCCCCCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	157.8991589
4-Chlorobenzoate|C02370	154.9905071	-1	[M-H]-	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	C7H5ClO2	C1=CC(=CC=C1C(=O)O)Cl	Halobenzoic acids	125.3022578
4-Chlorobenzoate|C02370	176.9725071	-1	[M+Na-2H]-	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	C7H5ClO2	C1=CC(=CC=C1C(=O)O)Cl	Halobenzoic acids	126.8850582
4-Chlorobenzoate|C02370	200.9960071	-1	[M+HCOO]-	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	C7H5ClO2	C1=CC(=CC=C1C(=O)O)Cl	Halobenzoic acids	128.6768049
4-Fluorobenzoate|C02371	139.0200577	-1	[M-H]-	BBYDXOIZLAWGSL-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC=C1C(=O)O)F	Halobenzoic acids	123.0973527
4-Fluorobenzoate|C02371	161.0020577	-1	[M+Na-2H]-	BBYDXOIZLAWGSL-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC=C1C(=O)O)F	Halobenzoic acids	124.6353472
4-Fluorobenzoate|C02371	185.0255577	-1	[M+HCOO]-	BBYDXOIZLAWGSL-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC=C1C(=O)O)F	Halobenzoic acids	126.3759357
4-Hydroxyaniline|C02372	108.0454639	-1	[M-H]-	PLIKAWJENQZMHA-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC=C1N)O	Aniline and substituted anilines	120.3755282
4-Hydroxyaniline|C02372	130.0274639	-1	[M+Na-2H]-	PLIKAWJENQZMHA-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC=C1N)O	Aniline and substituted anilines	122.9293281
4-Hydroxyaniline|C02372	154.0509639	-1	[M+HCOO]-	PLIKAWJENQZMHA-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC=C1N)O	Aniline and substituted anilines	125.7692096
4-Methylpentanal|C02373	99.0815151	-1	[M-H]-	JGEGJYXHCFUMJF-UHFFFAOYSA-N	C6H12O	CC(C)CCC=O	Alpha-hydrogen aldehydes	129.5377039
4-Methylpentanal|C02373	121.0635151	-1	[M+Na-2H]-	JGEGJYXHCFUMJF-UHFFFAOYSA-N	C6H12O	CC(C)CCC=O	Alpha-hydrogen aldehydes	133.4520846
4-Methylpentanal|C02373	145.0870151	-1	[M+HCOO]-	JGEGJYXHCFUMJF-UHFFFAOYSA-N	C6H12O	CC(C)CCC=O	Alpha-hydrogen aldehydes	137.77814
4-Chlorocatechol|C02375	142.9905071	-1	[M-H]-	WWOBYPKUYODHDG-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1Cl)O)O	4-chlorocatechols	122.2096296
4-Chlorocatechol|C02375	164.9725071	-1	[M+Na-2H]-	WWOBYPKUYODHDG-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1Cl)O)O	4-chlorocatechols	124.2536961
4-Chlorocatechol|C02375	188.9960071	-1	[M+HCOO]-	WWOBYPKUYODHDG-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1Cl)O)O	4-chlorocatechols	126.5412829
5-Methylcytosine|C02376	124.0516119	-1	[M-H]-	LRSASMSXMSNRBT-UHFFFAOYSA-N	C5H7N3O	CC1=C(NC(=O)N=C1)N	Hydroxypyrimidines	123.2875022
5-Methylcytosine|C02376	146.0336119	-1	[M+Na-2H]-	LRSASMSXMSNRBT-UHFFFAOYSA-N	C5H7N3O	CC1=C(NC(=O)N=C1)N	Hydroxypyrimidines	125.4737575
5-Methylcytosine|C02376	170.0571119	-1	[M+HCOO]-	LRSASMSXMSNRBT-UHFFFAOYSA-N	C5H7N3O	CC1=C(NC(=O)N=C1)N	Hydroxypyrimidines	127.9145565
6-Aminohexanoate|C02378	130.0873288	-1	[M-H]-	SLXKOJJOQWFEFD-UHFFFAOYSA-N	C6H13NO2	C(CCC(=O)O)CCN	Medium-chain fatty acids	129.6770315
6-Aminohexanoate|C02378	152.0693288	-1	[M+Na-2H]-	SLXKOJJOQWFEFD-UHFFFAOYSA-N	C6H13NO2	C(CCC(=O)O)CCN	Medium-chain fatty acids	132.3371901
6-Aminohexanoate|C02378	176.0928288	-1	[M+HCOO]-	SLXKOJJOQWFEFD-UHFFFAOYSA-N	C6H13NO2	C(CCC(=O)O)CCN	Medium-chain fatty acids	135.3074538
6-Hydroxymellein|C02379	193.0506089	-1	[M-H]-	DHLPMLVSBRRUGA-RXMQYKEDSA-N	C10H10O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)O	Hydroxybenzoic acid derivatives	140.8031199
6-Hydroxymellein|C02379	215.0326089	-1	[M+Na-2H]-	DHLPMLVSBRRUGA-RXMQYKEDSA-N	C10H10O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)O	Hydroxybenzoic acid derivatives	141.0775899
6-Hydroxymellein|C02379	239.0561089	-1	[M+HCOO]-	DHLPMLVSBRRUGA-RXMQYKEDSA-N	C10H10O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)O	Hydroxybenzoic acid derivatives	141.4649892
6-Methoxymellein|C02381	207.066259	-1	[M-H]-	AIFNAMVERSBWPS-ZCFIWIBFSA-N	C11H12O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)OC	2-benzopyrans	146.8665442
6-Methoxymellein|C02381	229.048259	-1	[M+Na-2H]-	AIFNAMVERSBWPS-ZCFIWIBFSA-N	C11H12O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)OC	2-benzopyrans	147.0882378
6-Methoxymellein|C02381	253.071759	-1	[M+HCOO]-	AIFNAMVERSBWPS-ZCFIWIBFSA-N	C11H12O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)OC	2-benzopyrans	147.4249611
p-Benzosemiquinone|C02389	108.0216544	-1	[M-H]-	XLHUBROMZOAQMV-UHFFFAOYSA-N	C6H5O2	C1=CC(=CC=C1O)[O]	1-hydroxy-2-unsubstituted benzenoids	118.3863272
p-Benzosemiquinone|C02389	130.0036544	-1	[M+Na-2H]-	XLHUBROMZOAQMV-UHFFFAOYSA-N	C6H5O2	C1=CC(=CC=C1O)[O]	1-hydroxy-2-unsubstituted benzenoids	120.8616341
p-Benzosemiquinone|C02389	154.0271544	-1	[M+HCOO]-	XLHUBROMZOAQMV-UHFFFAOYSA-N	C6H5O2	C1=CC(=CC=C1O)[O]	1-hydroxy-2-unsubstituted benzenoids	123.614239
Methylazoxymethanol|C02390	89.03562748	-1	[M-H]-	BJNBRIBHKLJMAG-ARJAWSKDSA-N	C2H6N2O2	C/[N+](=N/CO)/[O-]	Azoxy compounds	118.8145732
Methylazoxymethanol|C02390	111.0176275	-1	[M+Na-2H]-	BJNBRIBHKLJMAG-ARJAWSKDSA-N	C2H6N2O2	C/[N+](=N/CO)/[O-]	Azoxy compounds	123.5361957
Methylazoxymethanol|C02390	135.0411275	-1	[M+HCOO]-	BJNBRIBHKLJMAG-ARJAWSKDSA-N	C2H6N2O2	C/[N+](=N/CO)/[O-]	Azoxy compounds	128.7215592
Cinnamyl alcohol|C02394	133.065865	-1	[M-H]-	OOCCDEMITAIZTP-QPJJXVBHSA-N	C9H10O	C1=CC=C(C=C1)/C=C/CO	Cinnamyl alcohols	127.9811298
Cinnamyl alcohol|C02394	155.047865	-1	[M+Na-2H]-	OOCCDEMITAIZTP-QPJJXVBHSA-N	C9H10O	C1=CC=C(C=C1)/C=C/CO	Cinnamyl alcohols	129.5787489
Cinnamyl alcohol|C02394	179.071365	-1	[M+HCOO]-	OOCCDEMITAIZTP-QPJJXVBHSA-N	C9H10O	C1=CC=C(C=C1)/C=C/CO	Cinnamyl alcohols	131.3946112
Cyclohex-2-enone|C02395	95.05021494	-1	[M-H]-	FWFSEYBSWVRWGL-UHFFFAOYSA-N	C6H8O	C1CC=CC(=O)C1	Cyclohexenones	120.8057033
Cyclohex-2-enone|C02395	117.0322149	-1	[M+Na-2H]-	FWFSEYBSWVRWGL-UHFFFAOYSA-N	C6H8O	C1CC=CC(=O)C1	Cyclohexenones	123.9254384
Cyclohex-2-enone|C02395	141.0557149	-1	[M+HCOO]-	FWFSEYBSWVRWGL-UHFFFAOYSA-N	C6H8O	C1CC=CC(=O)C1	Cyclohexenones	127.3793634
Demethylmacrocin|C02400	886.4805505	-1	[M-H]-	ALZAOGATQMXJKX-UQRCBBHQSA-N	C44H73NO17	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O	Aminoglycosides	279.8569272
Demethylmacrocin|C02400	908.4625505	-1	[M+Na-2H]-	ALZAOGATQMXJKX-UQRCBBHQSA-N	C44H73NO17	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O	Aminoglycosides	286.6201753
Demethylmacrocin|C02400	932.4860505	-1	[M+HCOO]-	ALZAOGATQMXJKX-UQRCBBHQSA-N	C44H73NO17	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O	Aminoglycosides	294.0488612
Formyl phosphate|C02405	124.9645099	-1	[M-H]-	TVISEJUYYBUVNV-UHFFFAOYSA-N	CH3O5P	C(=O)OP(=O)(O)O	Acyl monophosphates	124.3854983
Formyl phosphate|C02405	146.9465099	-1	[M+Na-2H]-	TVISEJUYYBUVNV-UHFFFAOYSA-N	CH3O5P	C(=O)OP(=O)(O)O	Acyl monophosphates	128.3630859
Formyl phosphate|C02405	170.9700099	-1	[M+HCOO]-	TVISEJUYYBUVNV-UHFFFAOYSA-N	CH3O5P	C(=O)OP(=O)(O)O	Acyl monophosphates	132.7372794
Glutaconyl-1-CoA|C02411	878.1239533	-1	[M-H]-	URTLOTISFJPPOU-DEGQQWIJSA-N	C26H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O	2-enoyl CoAs	257.6258627
Glutaconyl-1-CoA|C02411	900.1059533	-1	[M+Na-2H]-	URTLOTISFJPPOU-DEGQQWIJSA-N	C26H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O	2-enoyl CoAs	261.8491563
Glutaconyl-1-CoA|C02411	924.1294533	-1	[M+HCOO]-	URTLOTISFJPPOU-DEGQQWIJSA-N	C26H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O	2-enoyl CoAs	266.5245248
Hypotaurocyamine|C02419	150.0342476	-1	[M-H]-	KYRKWKDNGQIWHP-UHFFFAOYSA-N	C3H9N3O2S	C(CS(=O)O)N=C(N)N	Sulfinic acids	129.5827933
Hypotaurocyamine|C02419	172.0162476	-1	[M+Na-2H]-	KYRKWKDNGQIWHP-UHFFFAOYSA-N	C3H9N3O2S	C(CS(=O)O)N=C(N)N	Sulfinic acids	132.3898024
Hypotaurocyamine|C02419	196.0397476	-1	[M+HCOO]-	KYRKWKDNGQIWHP-UHFFFAOYSA-N	C3H9N3O2S	C(CS(=O)O)N=C(N)N	Sulfinic acids	135.5076056
Isobutyronitrile|C02420	68.05054928	-1	[M-H]-	LRDFRRGEGBBSRN-UHFFFAOYSA-N	C4H7N	CC(C)C#N	Nitriles	130.4420644
Isobutyronitrile|C02420	90.03254928	-1	[M+Na-2H]-	LRDFRRGEGBBSRN-UHFFFAOYSA-N	C4H7N	CC(C)C#N	Nitriles	136.0474916
Isobutyronitrile|C02420	114.0560493	-1	[M+HCOO]-	LRDFRRGEGBBSRN-UHFFFAOYSA-N	C4H7N	CC(C)C#N	Nitriles	142.1991351
Isonicotineamide|C02421	121.0407129	-1	[M-H]-	VFQXVTODMYMSMJ-UHFFFAOYSA-N	C6H6N2O	C1=CN=CC=C1C(=O)N	Pyridinecarboxamides	121.8042456
Isonicotineamide|C02421	143.0227129	-1	[M+Na-2H]-	VFQXVTODMYMSMJ-UHFFFAOYSA-N	C6H6N2O	C1=CN=CC=C1C(=O)N	Pyridinecarboxamides	123.8388525
Isonicotineamide|C02421	167.0462129	-1	[M+HCOO]-	VFQXVTODMYMSMJ-UHFFFAOYSA-N	C6H6N2O	C1=CN=CC=C1C(=O)N	Pyridinecarboxamides	126.1173642
L-Homocitrulline|C02427	188.1040415	-1	[M-H]-	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	C7H15N3O3	C(CCNC(=O)N)C[C@@H](C(=O)O)N	Alpha amino acids	140.1721769
L-Homocitrulline|C02427	210.0860415	-1	[M+Na-2H]-	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	C7H15N3O3	C(CCNC(=O)N)C[C@@H](C(=O)O)N	Alpha amino acids	141.4076951
L-Homocitrulline|C02427	234.1095415	-1	[M+HCOO]-	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	C7H15N3O3	C(CCNC(=O)N)C[C@@H](C(=O)O)N	Alpha amino acids	142.8425803
L-Rhamnofuranose|C02431	163.0611736	-1	[M-H]-	AFNUZVCFKQUDBJ-ZZWDRFIYSA-N	C6H12O5	C[C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	129.4695154
L-Rhamnofuranose|C02431	185.0431736	-1	[M+Na-2H]-	AFNUZVCFKQUDBJ-ZZWDRFIYSA-N	C6H12O5	C[C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	130.8466595
L-Rhamnofuranose|C02431	209.0666736	-1	[M+HCOO]-	AFNUZVCFKQUDBJ-ZZWDRFIYSA-N	C6H12O5	C[C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	132.4226406
N-Ethylmaleimide|C02441	124.0403785	-1	[M-H]-	HDFGOPSGAURCEO-UHFFFAOYSA-N	C6H7NO2	CCN1C(=O)C=CC1=O	Maleimides	122.6286135
N-Ethylmaleimide|C02441	146.0223785	-1	[M+Na-2H]-	HDFGOPSGAURCEO-UHFFFAOYSA-N	C6H7NO2	CCN1C(=O)C=CC1=O	Maleimides	124.7592586
N-Ethylmaleimide|C02441	170.0458785	-1	[M+HCOO]-	HDFGOPSGAURCEO-UHFFFAOYSA-N	C6H7NO2	CCN1C(=O)C=CC1=O	Maleimides	127.1406473
N-Methyltyramine|C02442	150.0924141	-1	[M-H]-	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	C9H13NO	CNCCC1=CC=C(C=C1)O	Phenethylamines	135.2348327
N-Methyltyramine|C02442	172.0744141	-1	[M+Na-2H]-	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	C9H13NO	CNCCC1=CC=C(C=C1)O	Phenethylamines	136.6891824
N-Methyltyramine|C02442	196.0979141	-1	[M+HCOO]-	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	C9H13NO	CNCCC1=CC=C(C=C1)O	Phenethylamines	138.3547333
Nonane-4,6-dione|C02445	155.1077299	-1	[M-H]-	ZDYWPVCQPUPOJV-UHFFFAOYSA-N	C9H16O2	CCCC(=O)CC(=O)CCC	Beta-diketones	139.9961363
Nonane-4,6-dione|C02445	177.0897299	-1	[M+Na-2H]-	ZDYWPVCQPUPOJV-UHFFFAOYSA-N	C9H16O2	CCCC(=O)CC(=O)CCC	Beta-diketones	141.9481262
Nonane-4,6-dione|C02445	201.1132299	-1	[M+HCOO]-	ZDYWPVCQPUPOJV-UHFFFAOYSA-N	C9H16O2	CCCC(=O)CC(=O)CCC	Beta-diketones	144.1657886
Pent-2-enoyl-CoA|C02451	848.1497741	-1	[M-H]-	GJSFKOVNQYGUGN-JQVZGLFNSA-N	C26H42N7O17P3S	CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2-enoyl CoAs	252.560005
Pent-2-enoyl-CoA|C02451	870.1317741	-1	[M+Na-2H]-	GJSFKOVNQYGUGN-JQVZGLFNSA-N	C26H42N7O17P3S	CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2-enoyl CoAs	256.7705568
Pent-2-enoyl-CoA|C02451	894.1552741	-1	[M+HCOO]-	GJSFKOVNQYGUGN-JQVZGLFNSA-N	C26H42N7O17P3S	CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2-enoyl CoAs	261.4408676
Perillyl alcohol|C02452	151.1128153	-1	[M-H]-	NDTYTMIUWGWIMO-SNVBAGLBSA-N	C10H16O	CC(=C)[C@H]1CCC(=CC1)CO	Menthane monoterpenoids	137.5011126
Perillyl alcohol|C02452	173.0948153	-1	[M+Na-2H]-	NDTYTMIUWGWIMO-SNVBAGLBSA-N	C10H16O	CC(=C)[C@H]1CCC(=CC1)CO	Menthane monoterpenoids	139.046786
Perillyl alcohol|C02452	197.1183153	-1	[M+HCOO]-	NDTYTMIUWGWIMO-SNVBAGLBSA-N	C10H16O	CC(=C)[C@H]1CCC(=CC1)CO	Menthane monoterpenoids	140.8160811
Phenolic steroid|C02453	255.1754156	-1	[M-H]-	HJKVPZJVBHWFCQ-UHFFFAOYSA-N	C18H24O	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)O	Estrogens and derivatives	172.2594745
Phenolic steroid|C02453	277.1574156	-1	[M+Na-2H]-	HJKVPZJVBHWFCQ-UHFFFAOYSA-N	C18H24O	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)O	Estrogens and derivatives	172.0326874
Phenolic steroid|C02453	301.1809156	-1	[M+HCOO]-	HJKVPZJVBHWFCQ-UHFFFAOYSA-N	C18H24O	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)O	Estrogens and derivatives	171.9108463
Phenylenediamine|C02454	107.0614483	-1	[M-H]-	WZCQRUWWHSTZEM-UHFFFAOYSA-N	C6H8N2	C1=CC(=CC(=C1)N)N	Aniline and substituted anilines	120.076542
Phenylenediamine|C02454	129.0434483	-1	[M+Na-2H]-	WZCQRUWWHSTZEM-UHFFFAOYSA-N	C6H8N2	C1=CC(=CC(=C1)N)N	Aniline and substituted anilines	122.6822672
Phenylenediamine|C02454	153.0669483	-1	[M+HCOO]-	WZCQRUWWHSTZEM-UHFFFAOYSA-N	C6H8N2	C1=CC(=CC(=C1)N)N	Aniline and substituted anilines	125.5784742
1-Phenylethylamine|C02455	120.0818494	-1	[M-H]-	RQEUFEKYXDPUSK-UHFFFAOYSA-N	C8H11N	CC(C1=CC=CC=C1)N	Aralkylamines	125.941409
1-Phenylethylamine|C02455	142.0638494	-1	[M+Na-2H]-	RQEUFEKYXDPUSK-UHFFFAOYSA-N	C8H11N	CC(C1=CC=CC=C1)N	Aralkylamines	128.0704764
1-Phenylethylamine|C02455	166.0873494	-1	[M+HCOO]-	RQEUFEKYXDPUSK-UHFFFAOYSA-N	C8H11N	CC(C1=CC=CC=C1)N	Aralkylamines	130.4590854
Propane-1,3-diol|C02457	75.04512956	-1	[M-H]-	YPFDHNVEDLHUCE-UHFFFAOYSA-N	C3H8O2	C(CO)CO	Primary alcohols	131.3273945
Propane-1,3-diol|C02457	97.02712956	-1	[M+Na-2H]-	YPFDHNVEDLHUCE-UHFFFAOYSA-N	C3H8O2	C(CO)CO	Primary alcohols	136.8935119
Propane-1,3-diol|C02457	121.0506296	-1	[M+HCOO]-	YPFDHNVEDLHUCE-UHFFFAOYSA-N	C3H8O2	C(CO)CO	Primary alcohols	143.0027191
Sabinene hydrate|C02462	153.1284653	-1	[M-H]-	KXSDPILWMGFJMM-OPRDCNLKSA-N	C10H18O	CC(C)[C@]12CC[C@@]([C@H]1C2)(C)O	Bicyclic monoterpenoids	139.1080654
Sabinene hydrate|C02462	175.1104653	-1	[M+Na-2H]-	KXSDPILWMGFJMM-OPRDCNLKSA-N	C10H18O	CC(C)[C@]12CC[C@@]([C@H]1C2)(C)O	Bicyclic monoterpenoids	140.3922785
Sabinene hydrate|C02462	199.1339653	-1	[M+HCOO]-	KXSDPILWMGFJMM-OPRDCNLKSA-N	C10H18O	CC(C)[C@]12CC[C@@]([C@H]1C2)(C)O	Bicyclic monoterpenoids	141.8752088
Precorrin 2|C02463	863.2992318	-1	[M-H]-	CSWLXNNNLVVXKD-ZIBVGKFXSA-N	C42H48N4O16	C[C@@]\1([C@@H](/C/2=C/C3=N/C(=C\C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C1\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/[C@H]([C@]3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O	Tetrapyrroles and derivatives	271.1387617
Precorrin 2|C02463	885.2812318	-1	[M+Na-2H]-	CSWLXNNNLVVXKD-ZIBVGKFXSA-N	C42H48N4O16	C[C@@]\1([C@@H](/C/2=C/C3=N/C(=C\C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C1\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/[C@H]([C@]3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O	Tetrapyrroles and derivatives	276.4837807
Precorrin 2|C02463	909.3047318	-1	[M+HCOO]-	CSWLXNNNLVVXKD-ZIBVGKFXSA-N	C42H48N4O16	C[C@@]\1([C@@H](/C/2=C/C3=N/C(=C\C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C1\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/[C@H]([C@]3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O	Tetrapyrroles and derivatives	282.3972248
Triiodothyronine|C02465	649.782752	-1	[M-H]-	AUYYCJSJGJYCDS-LBPRGKRZSA-N	C15H12I3NO4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O	Phenylalanine and derivatives	197.6654306
Triiodothyronine|C02465	671.764752	-1	[M+Na-2H]-	AUYYCJSJGJYCDS-LBPRGKRZSA-N	C15H12I3NO4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O	Phenylalanine and derivatives	199.3605464
Triiodothyronine|C02465	695.788252	-1	[M+HCOO]-	AUYYCJSJGJYCDS-LBPRGKRZSA-N	C15H12I3NO4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O	Phenylalanine and derivatives	201.3409264
Trimetaphosphoric acid|C02466	238.8916916	-1	[M-H]-	AZSFNUJOCKMOGB-UHFFFAOYSA-N	H3O9P3	OP1(=O)OP(=O)(OP(=O)(O1)O)O	Non-metal phosphates	129.1897303
Trimetaphosphoric acid|C02466	260.8736916	-1	[M+Na-2H]-	AZSFNUJOCKMOGB-UHFFFAOYSA-N	H3O9P3	OP1(=O)OP(=O)(OP(=O)(O1)O)O	Non-metal phosphates	130.382876
Trimetaphosphoric acid|C02466	284.8971916	-1	[M+HCOO]-	AZSFNUJOCKMOGB-UHFFFAOYSA-N	H3O9P3	OP1(=O)OP(=O)(OP(=O)(O1)O)O	Non-metal phosphates	131.7436265
Uroporphyrin III|C02469	829.2209814	-1	[M-H]-	PMCXJBQHQIFCOG-UHFFFAOYSA-N	C40H38N4O16	C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O	Porphyrins	273.7198748
Uroporphyrin III|C02469	851.2029814	-1	[M+Na-2H]-	PMCXJBQHQIFCOG-UHFFFAOYSA-N	C40H38N4O16	C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O	Porphyrins	278.3655294
Uroporphyrin III|C02469	875.2264814	-1	[M+HCOO]-	PMCXJBQHQIFCOG-UHFFFAOYSA-N	C40H38N4O16	C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O	Porphyrins	283.5347432
Xanthurenic acid|C02470	204.0302078	-1	[M-H]-	FBZONXHGGPHHIY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	140.5616599
Xanthurenic acid|C02470	226.0122078	-1	[M+Na-2H]-	FBZONXHGGPHHIY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	140.4765681
Xanthurenic acid|C02470	250.0357078	-1	[M+HCOO]-	FBZONXHGGPHHIY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	140.475684
alpha-Tocopherol|C02477	429.3737812	-1	[M-H]-	GVJHHUAWPYXKBD-IEOSBIPESA-N	C29H50O2	CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O	Tocopherols	215.0198784
alpha-Tocopherol|C02477	451.3557812	-1	[M+Na-2H]-	GVJHHUAWPYXKBD-IEOSBIPESA-N	C29H50O2	CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O	Tocopherols	217.799569
alpha-Tocopherol|C02477	475.3792812	-1	[M+HCOO]-	GVJHHUAWPYXKBD-IEOSBIPESA-N	C29H50O2	CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O	Tocopherols	221.0167841
cis,cis-Muconate|C02480	141.0193087	-1	[M-H]-	TXXHDPDFNKHHGW-CCAGOZQPSA-N	C6H6O4	C(=C\C(=O)O)\C=C/C(=O)O	Medium-chain fatty acids	126.496307
cis,cis-Muconate|C02480	163.0013087	-1	[M+Na-2H]-	TXXHDPDFNKHHGW-CCAGOZQPSA-N	C6H6O4	C(=C\C(=O)O)\C=C/C(=O)O	Medium-chain fatty acids	128.5851413
cis,cis-Muconate|C02480	187.0248087	-1	[M+HCOO]-	TXXHDPDFNKHHGW-CCAGOZQPSA-N	C6H6O4	C(=C\C(=O)O)\C=C/C(=O)O	Medium-chain fatty acids	130.9296353
gamma-Tocopherol|C02483	415.3581312	-1	[M-H]-	QUEDXNHFTDJVIY-DQCZWYHMSA-N	C28H48O2	CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O	Tocopherols	211.882684
gamma-Tocopherol|C02483	437.3401312	-1	[M+Na-2H]-	QUEDXNHFTDJVIY-DQCZWYHMSA-N	C28H48O2	CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O	Tocopherols	214.5263401
gamma-Tocopherol|C02483	461.3636312	-1	[M+HCOO]-	QUEDXNHFTDJVIY-DQCZWYHMSA-N	C28H48O2	CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O	Tocopherols	217.5946272
(+)-trans-Pulegol|C02484	153.1284653	-1	[M-H]-	JGVWYJDASSSGEK-SCZZXKLOSA-N	C10H18O	C[C@@H]1CCC(=C(C)C)[C@H](C1)O	Menthane monoterpenoids	138.6581547
(+)-trans-Pulegol|C02484	175.1104653	-1	[M+Na-2H]-	JGVWYJDASSSGEK-SCZZXKLOSA-N	C10H18O	C[C@@H]1CCC(=C(C)C)[C@H](C1)O	Menthane monoterpenoids	140.2821569
(+)-trans-Pulegol|C02484	199.1339653	-1	[M+HCOO]-	JGVWYJDASSSGEK-SCZZXKLOSA-N	C10H18O	C[C@@H]1CCC(=C(C)C)[C@H](C1)O	Menthane monoterpenoids	142.1379574
(3R)-beta-Leucine|C02486	130.0873288	-1	[M-H]-	GLUJNGJDHCTUJY-RXMQYKEDSA-N	C6H13NO2	CC(C)[C@@H](CC(=O)O)N	Beta amino acids and derivatives	129.9382285
(3R)-beta-Leucine|C02486	152.0693288	-1	[M+Na-2H]-	GLUJNGJDHCTUJY-RXMQYKEDSA-N	C6H13NO2	CC(C)[C@@H](CC(=O)O)N	Beta amino acids and derivatives	132.770625
(3R)-beta-Leucine|C02486	176.0928288	-1	[M+HCOO]-	GLUJNGJDHCTUJY-RXMQYKEDSA-N	C6H13NO2	CC(C)[C@@H](CC(=O)O)N	Beta amino acids and derivatives	135.9247442
(Ac)2-L-Lys-D-Ala|C02487	300.156471	-1	[M-H]-	GREPICCJTJBJKO-KCJUWKMLSA-N	C13H23N3O5	C[C@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Dipeptides	172.5786868
(Ac)2-L-Lys-D-Ala|C02487	322.138471	-1	[M+Na-2H]-	GREPICCJTJBJKO-KCJUWKMLSA-N	C13H23N3O5	C[C@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Dipeptides	173.0640442
(Ac)2-L-Lys-D-Ala|C02487	346.161971	-1	[M+HCOO]-	GREPICCJTJBJKO-KCJUWKMLSA-N	C13H23N3O5	C[C@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Dipeptides	173.7176035
(R)-2-Ethylmalate|C02488	161.0455235	-1	[M-H]-	YVYGHRNLPUMVBU-UHFFFAOYSA-N	C6H10O5	CCC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	129.3647464
(R)-2-Ethylmalate|C02488	183.0275235	-1	[M+Na-2H]-	YVYGHRNLPUMVBU-UHFFFAOYSA-N	C6H10O5	CCC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	131.2241405
(R)-2-Ethylmalate|C02488	207.0510235	-1	[M+HCOO]-	YVYGHRNLPUMVBU-UHFFFAOYSA-N	C6H10O5	CCC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	133.3211078
1-Methyladenosine|C02494	280.1051041	-1	[M-H]-	GFYLSDSUCHVORB-IOSLPCCCSA-N	C11H15N5O4	CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	164.408872
1-Methyladenosine|C02494	302.0871041	-1	[M+Na-2H]-	GFYLSDSUCHVORB-IOSLPCCCSA-N	C11H15N5O4	CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	164.0581339
1-Methyladenosine|C02494	326.1106041	-1	[M+HCOO]-	GFYLSDSUCHVORB-IOSLPCCCSA-N	C11H15N5O4	CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	163.7880062
2'-Hydroxydaidzein|C02495	269.0455235	-1	[M-H]-	ZCTNPCRBEWXCGP-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O	Isoflavones	161.5037462
2'-Hydroxydaidzein|C02495	291.0275235	-1	[M+Na-2H]-	ZCTNPCRBEWXCGP-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O	Isoflavones	160.7394513
2'-Hydroxydaidzein|C02495	315.0510235	-1	[M+HCOO]-	ZCTNPCRBEWXCGP-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O	Isoflavones	160.0269083
2,4-Dinitrophenol|C02496	183.0047213	-1	[M-H]-	UFBJCMHMOXMLKC-UHFFFAOYSA-N	C6H4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O	Dinitrophenols	128.2105196
2,4-Dinitrophenol|C02496	204.9867213	-1	[M+Na-2H]-	UFBJCMHMOXMLKC-UHFFFAOYSA-N	C6H4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O	Dinitrophenols	128.6846614
2,4-Dinitrophenol|C02496	229.0102213	-1	[M+HCOO]-	UFBJCMHMOXMLKC-UHFFFAOYSA-N	C6H4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O	Dinitrophenols	129.271351
2-Butyne-1,4-diol|C02497	85.02947948	-1	[M-H]-	DLDJFQGPPSQZKI-UHFFFAOYSA-N	C4H6O2	C(C#CCO)O	Primary alcohols	126.0645523
2-Butyne-1,4-diol|C02497	107.0114795	-1	[M+Na-2H]-	DLDJFQGPPSQZKI-UHFFFAOYSA-N	C4H6O2	C(C#CCO)O	Primary alcohols	130.6188858
2-Butyne-1,4-diol|C02497	131.0349795	-1	[M+HCOO]-	DLDJFQGPPSQZKI-UHFFFAOYSA-N	C4H6O2	C(C#CCO)O	Primary alcohols	135.6304563
2-Ethylhexan-1-ol|C02498	129.1284653	-1	[M-H]-	YIWUKEYIRIRTPP-UHFFFAOYSA-N	C8H18O	CCCCC(CC)CO	Fatty alcohols	135.6809679
2-Ethylhexan-1-ol|C02498	151.1104653	-1	[M+Na-2H]-	YIWUKEYIRIRTPP-UHFFFAOYSA-N	C8H18O	CCCCC(CC)CO	Fatty alcohols	138.5141626
2-Ethylhexan-1-ol|C02498	175.1339653	-1	[M+HCOO]-	YIWUKEYIRIRTPP-UHFFFAOYSA-N	C8H18O	CCCCC(CC)CO	Fatty alcohols	141.6797281
2-Hydroxybiphenyl|C02499	169.065865	-1	[M-H]-	LLEMOWNGBBNAJR-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=CC=C2O	Biphenyls and derivatives	135.3727158
2-Hydroxybiphenyl|C02499	191.047865	-1	[M+Na-2H]-	LLEMOWNGBBNAJR-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=CC=C2O	Biphenyls and derivatives	135.5440698
2-Hydroxybiphenyl|C02499	215.071365	-1	[M+HCOO]-	LLEMOWNGBBNAJR-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=CC=C2O	Biphenyls and derivatives	135.8171683
2-Hydroxymuconate|C02501	157.0142233	-1	[M-H]-	JBEBGTMCZIGUTK-HSFFGMMNSA-N	C6H6O5	C(=C\C(=O)O)\C=C(/C(=O)O)\O	Medium-chain fatty acids	128.1526012
2-Hydroxymuconate|C02501	178.9962233	-1	[M+Na-2H]-	JBEBGTMCZIGUTK-HSFFGMMNSA-N	C6H6O5	C(=C\C(=O)O)\C=C(/C(=O)O)\O	Medium-chain fatty acids	129.8637098
2-Hydroxymuconate|C02501	203.0197233	-1	[M+HCOO]-	JBEBGTMCZIGUTK-HSFFGMMNSA-N	C6H6O5	C(=C\C(=O)O)\C=C(/C(=O)O)\O	Medium-chain fatty acids	131.7999058
2-Hydroxypyridine|C02502	94.02981382	-1	[M-H]-	UBQKCCHYAOITMY-UHFFFAOYSA-N	C5H5NO	C1=CC(=O)NC=C1	Pyridinones	116.0020751
2-Hydroxypyridine|C02502	116.0118138	-1	[M+Na-2H]-	UBQKCCHYAOITMY-UHFFFAOYSA-N	C5H5NO	C1=CC(=O)NC=C1	Pyridinones	118.9906082
2-Hydroxypyridine|C02502	140.0353138	-1	[M+HCOO]-	UBQKCCHYAOITMY-UHFFFAOYSA-N	C5H5NO	C1=CC(=O)NC=C1	Pyridinones	122.3004067
alpha-Isopropylmalate|C02504	175.0611736	-1	[M-H]-	BITYXLXUCSKTJS-ZETCQYMHSA-N	C7H12O5	CC(C)[C@@](CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	134.540677
alpha-Isopropylmalate|C02504	197.0431736	-1	[M+Na-2H]-	BITYXLXUCSKTJS-ZETCQYMHSA-N	C7H12O5	CC(C)[C@@](CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	136.1976657
alpha-Isopropylmalate|C02504	221.0666736	-1	[M+HCOO]-	BITYXLXUCSKTJS-ZETCQYMHSA-N	C7H12O5	CC(C)[C@@](CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	138.0798173
2-Phenylacetamide|C02505	134.061114	-1	[M-H]-	LSBDFXRDZJMBSC-UHFFFAOYSA-N	C8H9NO	C1=CC=C(C=C1)CC(=O)N	Phenylacetamides	127.1450192
2-Phenylacetamide|C02505	156.043114	-1	[M+Na-2H]-	LSBDFXRDZJMBSC-UHFFFAOYSA-N	C8H9NO	C1=CC=C(C=C1)CC(=O)N	Phenylacetamides	128.7973787
2-Phenylacetamide|C02505	180.066614	-1	[M+HCOO]-	LSBDFXRDZJMBSC-UHFFFAOYSA-N	C8H9NO	C1=CC=C(C=C1)CC(=O)N	Phenylacetamides	130.6686762
3',5'-Cyclic dGMP|C02507	328.0452198	-1	[M-H]-	YAUQFBMBBHFWIR-KVQBGUIXSA-N	C10H12N5O6P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3NC(=NC4=O)N	NA	167.2295574
3',5'-Cyclic dGMP|C02507	350.0272198	-1	[M+Na-2H]-	YAUQFBMBBHFWIR-KVQBGUIXSA-N	C10H12N5O6P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3NC(=NC4=O)N	NA	166.5581155
3',5'-Cyclic dGMP|C02507	374.0507198	-1	[M+HCOO]-	YAUQFBMBBHFWIR-KVQBGUIXSA-N	C10H12N5O6P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3NC(=NC4=O)N	NA	165.9445456
3-(ADP)-glycerate|C02509	514.0381591	-1	[M-H]-	APVQTUURIRQYIT-NRJACJQQSA-N	C13H19N5O13P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O	Purine ribonucleoside diphosphates	197.4136929
3-(ADP)-glycerate|C02509	536.0201591	-1	[M+Na-2H]-	APVQTUURIRQYIT-NRJACJQQSA-N	C13H19N5O13P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O	Purine ribonucleoside diphosphates	197.8492783
3-(ADP)-glycerate|C02509	560.0436591	-1	[M+HCOO]-	APVQTUURIRQYIT-NRJACJQQSA-N	C13H19N5O13P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O	Purine ribonucleoside diphosphates	198.4716164
3-Cyano-L-alanine|C02512	113.0356275	-1	[M-H]-	BXRLWGXPSRYJDZ-VKHMYHEASA-N	C4H6N2O2	C(C#N)[C@@H](C(=O)O)N	Alpha amino acids	121.6863319
3-Cyano-L-alanine|C02512	135.0176275	-1	[M+Na-2H]-	BXRLWGXPSRYJDZ-VKHMYHEASA-N	C4H6N2O2	C(C#N)[C@@H](C(=O)O)N	Alpha amino acids	124.8397503
3-Cyano-L-alanine|C02512	159.0411275	-1	[M+HCOO]-	BXRLWGXPSRYJDZ-VKHMYHEASA-N	C4H6N2O2	C(C#N)[C@@H](C(=O)O)N	Alpha amino acids	128.3309274
3-Dehydroecdysone|C02513	461.2908394	-1	[M-H]-	GDSSFVCRVUQMRG-IIRLTRAJSA-N	C27H42O6	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H](C(=O)C4)O)C)C)O)[C@@H](CCC(C)(C)O)O	Tetrahydroxy bile acids, alcohols and derivatives	213.3169462
3-Dehydroecdysone|C02513	483.2728394	-1	[M+Na-2H]-	GDSSFVCRVUQMRG-IIRLTRAJSA-N	C27H42O6	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H](C(=O)C4)O)C)C)O)[C@@H](CCC(C)(C)O)O	Tetrahydroxy bile acids, alcohols and derivatives	215.4567244
3-Dehydroecdysone|C02513	507.2963394	-1	[M+HCOO]-	GDSSFVCRVUQMRG-IIRLTRAJSA-N	C27H42O6	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H](C(=O)C4)O)C)C)O)[C@@H](CCC(C)(C)O)O	Tetrahydroxy bile acids, alcohols and derivatives	217.9624557
3-Iodo-L-tyrosine|C02515	305.9632413	-1	[M-H]-	UQTZMGFTRHFAAM-ZETCQYMHSA-N	C9H10INO3	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O	Tyrosine and derivatives	152.381525
3-Iodo-L-tyrosine|C02515	327.9452413	-1	[M+Na-2H]-	UQTZMGFTRHFAAM-ZETCQYMHSA-N	C9H10INO3	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O	Tyrosine and derivatives	153.5589417
3-Iodo-L-tyrosine|C02515	351.9687413	-1	[M+HCOO]-	UQTZMGFTRHFAAM-ZETCQYMHSA-N	C9H10INO3	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O	Tyrosine and derivatives	154.9427377
3-Oxohexobarbital|C02517	250.0958821	-1	[M-H]-	QRBUUDMCIOVDKY-UHFFFAOYSA-N	C12H15N2O4	CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2	Barbituric acid derivatives	159.8447331
3-Oxohexobarbital|C02517	272.0778821	-1	[M+Na-2H]-	QRBUUDMCIOVDKY-UHFFFAOYSA-N	C12H15N2O4	CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2	Barbituric acid derivatives	159.8892297
3-Oxohexobarbital|C02517	296.1013821	-1	[M+HCOO]-	QRBUUDMCIOVDKY-UHFFFAOYSA-N	C12H15N2O4	CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2	Barbituric acid derivatives	160.044815
4-Aminosalicylate|C02518	152.0352931	-1	[M-H]-	WUBBRNOQWQTFEX-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1N)O)C(=O)O	Aminosalicylic acids	128.1352556
4-Aminosalicylate|C02518	174.0172931	-1	[M+Na-2H]-	WUBBRNOQWQTFEX-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1N)O)C(=O)O	Aminosalicylic acids	129.455542
4-Aminosalicylate|C02518	198.0407931	-1	[M+HCOO]-	WUBBRNOQWQTFEX-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1N)O)C(=O)O	Aminosalicylic acids	130.9640075
4-Methoxybenzoate|C02519	151.0400442	-1	[M-H]-	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	C8H8O3	COC1=CC=C(C=C1)C(=O)O	P-methoxybenzoic acids and derivatives	129.879183
4-Methoxybenzoate|C02519	173.0220442	-1	[M+Na-2H]-	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	C8H8O3	COC1=CC=C(C=C1)C(=O)O	P-methoxybenzoic acids and derivatives	131.2043057
4-Methoxybenzoate|C02519	197.0455442	-1	[M+HCOO]-	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	C8H8O3	COC1=CC=C(C=C1)C(=O)O	P-methoxybenzoic acids and derivatives	132.7205578
Biphenyl-2,3-diol|C02526	185.0607796	-1	[M-H]-	YKOQAAJBYBTSBS-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O	Biphenyls and derivatives	139.0162916
Biphenyl-2,3-diol|C02526	207.0427796	-1	[M+Na-2H]-	YKOQAAJBYBTSBS-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O	Biphenyls and derivatives	139.0451416
Biphenyl-2,3-diol|C02526	231.0662796	-1	[M+HCOO]-	YKOQAAJBYBTSBS-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O	Biphenyls and derivatives	139.1665909
Butanoylphosphate|C02527	167.0114601	-1	[M-H]-	JSHMCUNOMIZJDJ-UHFFFAOYSA-N	C4H9O5P	CCCC(=O)OP(=O)(O)O	Acyl monophosphates	131.9661176
Butanoylphosphate|C02527	188.9934601	-1	[M+Na-2H]-	JSHMCUNOMIZJDJ-UHFFFAOYSA-N	C4H9O5P	CCCC(=O)OP(=O)(O)O	Acyl monophosphates	134.2809797
Butanoylphosphate|C02527	213.0169601	-1	[M+HCOO]-	JSHMCUNOMIZJDJ-UHFFFAOYSA-N	C4H9O5P	CCCC(=O)OP(=O)(O)O	Acyl monophosphates	136.8704578
Chenodeoxycholate|C02528	391.2853601	-1	[M-H]-	RUDATBOHQWOJDD-BSWAIDMHSA-N	C24H40O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	198.8917677
Chenodeoxycholate|C02528	413.2673601	-1	[M+Na-2H]-	RUDATBOHQWOJDD-BSWAIDMHSA-N	C24H40O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	200.2255002
Chenodeoxycholate|C02528	437.2908601	-1	[M+HCOO]-	RUDATBOHQWOJDD-BSWAIDMHSA-N	C24H40O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	201.8471214
Dehydrovomifoliol|C02533	221.1182946	-1	[M-H]-	JJRYPZMXNLLZFH-URWSZGRFSA-N	C13H18O3	CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C	Sesquiterpenoids	155.0730311
Dehydrovomifoliol|C02533	243.1002946	-1	[M+Na-2H]-	JJRYPZMXNLLZFH-URWSZGRFSA-N	C13H18O3	CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C	Sesquiterpenoids	155.7700237
Dehydrovomifoliol|C02533	267.1237946	-1	[M+HCOO]-	JJRYPZMXNLLZFH-URWSZGRFSA-N	C13H18O3	CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C	Sesquiterpenoids	156.6372479
Dimethyl selenide|C02535	108.9561715	-1	[M-H]-	RVIXKDRPFPUUOO-UHFFFAOYSA-N	C2H6Se	C[Se]C	Selenoethers	204.5449113
Dimethyl selenide|C02535	130.9381715	-1	[M+Na-2H]-	RVIXKDRPFPUUOO-UHFFFAOYSA-N	C2H6Se	C[Se]C	Selenoethers	212.7907781
Dimethyl selenide|C02535	154.9616715	-1	[M+HCOO]-	RVIXKDRPFPUUOO-UHFFFAOYSA-N	C2H6Se	C[Se]C	Selenoethers	221.7965929
Estrone 3-sulfate|C02538	349.111495	-1	[M-H]-	JKKFKPJIXZFSSB-CBZIJGRNSA-N	C18H22O5S	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	182.8982599
Estrone 3-sulfate|C02538	371.093495	-1	[M+Na-2H]-	JKKFKPJIXZFSSB-CBZIJGRNSA-N	C18H22O5S	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	182.8325756
Estrone 3-sulfate|C02538	395.116995	-1	[M+HCOO]-	JKKFKPJIXZFSSB-CBZIJGRNSA-N	C18H22O5S	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	182.9028152
Fenoprofen calcium|C02539	521.1282297	-1	[M-H]-	VHUXSAWXWSTUOD-UHFFFAOYSA-L	C30H26CaO6	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].[Ca+2]	NA	207.5297411
Fenoprofen calcium|C02539	543.1102297	-1	[M+Na-2H]-	VHUXSAWXWSTUOD-UHFFFAOYSA-L	C30H26CaO6	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].[Ca+2]	NA	208.4487255
Fenoprofen calcium|C02539	567.1337297	-1	[M+HCOO]-	VHUXSAWXWSTUOD-UHFFFAOYSA-L	C30H26CaO6	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].[Ca+2]	NA	209.5992041
Glycerone sulfate|C02543	168.981209	-1	[M-H]-	ZHFQGMZFDJMJMH-UHFFFAOYSA-N	C3H6O6S	C(C(=O)COS(=O)(=O)O)O	Monosaccharide sulfates	127.4205105
Glycerone sulfate|C02543	190.963209	-1	[M+Na-2H]-	ZHFQGMZFDJMJMH-UHFFFAOYSA-N	C3H6O6S	C(C(=O)COS(=O)(=O)O)O	Monosaccharide sulfates	129.6350005
Glycerone sulfate|C02543	214.986709	-1	[M+HCOO]-	ZHFQGMZFDJMJMH-UHFFFAOYSA-N	C3H6O6S	C(C(=O)COS(=O)(=O)O)O	Monosaccharide sulfates	132.1091972
2-(2-Aminoethyl)indole|C02548	159.0927485	-1	[M-H]-	WRAUXDQDRDJTKM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C=C(N2)CCN	Indoles	137.3089985
2-(2-Aminoethyl)indole|C02548	181.0747485	-1	[M+Na-2H]-	WRAUXDQDRDJTKM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C=C(N2)CCN	Indoles	137.992372
2-(2-Aminoethyl)indole|C02548	205.0982485	-1	[M+HCOO]-	WRAUXDQDRDJTKM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C=C(N2)CCN	Indoles	138.823476
Kievitone hydrate|C02549	373.1292532	-1	[M-H]-	QISUKJAAXYVLMA-UHFFFAOYSA-N	C20H22O7	CC(C)(CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)O)O	8-prenylated isoflavanones	191.5523852
Kievitone hydrate|C02549	395.1112532	-1	[M+Na-2H]-	QISUKJAAXYVLMA-UHFFFAOYSA-N	C20H22O7	CC(C)(CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)O)O	8-prenylated isoflavanones	191.8390495
Kievitone hydrate|C02549	419.1347532	-1	[M+HCOO]-	QISUKJAAXYVLMA-UHFFFAOYSA-N	C20H22O7	CC(C)(CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)O)O	8-prenylated isoflavanones	192.3073026
Luciferyl sulfate|C02555	486.1128919	-1	[M-H]-	FWTNBXHOBWPZGV-UHFFFAOYSA-N	C26H21N3O5S	C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)O	Arylsulfates	201.2211356
Luciferyl sulfate|C02555	508.0948919	-1	[M+Na-2H]-	FWTNBXHOBWPZGV-UHFFFAOYSA-N	C26H21N3O5S	C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)O	Arylsulfates	200.736208
Luciferyl sulfate|C02555	532.1183919	-1	[M+HCOO]-	FWTNBXHOBWPZGV-UHFFFAOYSA-N	C26H21N3O5S	C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)O	Arylsulfates	200.3661841
N-Acetylimidazole|C02560	109.0407129	-1	[M-H]-	VIHYIVKEECZGOU-UHFFFAOYSA-N	C5H6N2O	CC(=O)N1C=CN=C1	Carbonylimidazoles	119.5709263
N-Acetylimidazole|C02560	131.0227129	-1	[M+Na-2H]-	VIHYIVKEECZGOU-UHFFFAOYSA-N	C5H6N2O	CC(=O)N1C=CN=C1	Carbonylimidazoles	122.2497499
N-Acetylimidazole|C02560	155.0462129	-1	[M+HCOO]-	VIHYIVKEECZGOU-UHFFFAOYSA-N	C5H6N2O	CC(=O)N1C=CN=C1	Carbonylimidazoles	125.2203757
N-Feruloylglycine|C02564	250.0720726	-1	[M-H]-	CLGNQAIRBLDHIN-HWKANZROSA-N	C12H13NO5	COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)O)O	N-acyl-alpha amino acids	156.7185887
N-Feruloylglycine|C02564	272.0540726	-1	[M+Na-2H]-	CLGNQAIRBLDHIN-HWKANZROSA-N	C12H13NO5	COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)O)O	N-acyl-alpha amino acids	156.9408339
N-Feruloylglycine|C02564	296.0775726	-1	[M+HCOO]-	CLGNQAIRBLDHIN-HWKANZROSA-N	C12H13NO5	COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)O)O	N-acyl-alpha amino acids	157.2927897
N-Methylhydantoin|C02565	113.0356275	-1	[M-H]-	RHYBFKMFHLPQPH-UHFFFAOYSA-N	C4H6N2O2	CN1CC(=O)NC1=O	Imidazolines	119.3492854
N-Methylhydantoin|C02565	135.0176275	-1	[M+Na-2H]-	RHYBFKMFHLPQPH-UHFFFAOYSA-N	C4H6N2O2	CN1CC(=O)NC1=O	Imidazolines	122.0200691
N-Methylhydantoin|C02565	159.0411275	-1	[M+HCOO]-	RHYBFKMFHLPQPH-UHFFFAOYSA-N	C4H6N2O2	CN1CC(=O)NC1=O	Imidazolines	124.9817933
N1-Acetylspermine|C02567	243.2190117	-1	[M-H]-	GUNURVWAJRRUAV-UHFFFAOYSA-N	C12H28N4O	CC(=O)NCCCNCCCCNCCCN	Acetamides	164.3306268
N1-Acetylspermine|C02567	265.2010117	-1	[M+Na-2H]-	GUNURVWAJRRUAV-UHFFFAOYSA-N	C12H28N4O	CC(=O)NCCCNCCCCNCCCN	Acetamides	165.3652031
N1-Acetylspermine|C02567	289.2245117	-1	[M+HCOO]-	GUNURVWAJRRUAV-UHFFFAOYSA-N	C12H28N4O	CC(=O)NCCCNCCCCNCCCN	Acetamides	166.6081177
O-Acetylcarnitine|C02571	203.1162832	-1	[M-H]-	RDHQFKQIGNGIED-MRVPVSSYSA-O	C9H18NO4	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	Acyl carnitines	153.7872075
O-Acetylcarnitine|C02571	225.0982832	-1	[M+Na-2H]-	RDHQFKQIGNGIED-MRVPVSSYSA-O	C9H18NO4	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	Acyl carnitines	155.1091366
O-Acetylcarnitine|C02571	249.1217832	-1	[M+HCOO]-	RDHQFKQIGNGIED-MRVPVSSYSA-O	C9H18NO4	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	Acyl carnitines	156.6175136
5-O-Feruloylquinic acid|C02572	367.1034324	-1	[M-H]-	RAGZUCNPTLULOL-KJJWLSQTSA-N	C17H20O9	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O	Quinic acids and derivatives	182.2624231
5-O-Feruloylquinic acid|C02572	389.0854324	-1	[M+Na-2H]-	RAGZUCNPTLULOL-KJJWLSQTSA-N	C17H20O9	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O	Quinic acids and derivatives	182.4663763
5-O-Feruloylquinic acid|C02572	413.1089324	-1	[M+HCOO]-	RAGZUCNPTLULOL-KJJWLSQTSA-N	C17H20O9	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O	Quinic acids and derivatives	182.8274944
O-Phosphoviomycin|C02574	764.2846155	-1	[M-H]-	KFNFRHMHJQINPB-GHXCTMGLSA-N	C25H44N13O13P	C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N	Hybrid peptides	216.010255
O-Phosphoviomycin|C02574	786.2666155	-1	[M+Na-2H]-	KFNFRHMHJQINPB-GHXCTMGLSA-N	C25H44N13O13P	C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N	Hybrid peptides	217.9367514
O-Phosphoviomycin|C02574	810.2901155	-1	[M+HCOO]-	KFNFRHMHJQINPB-GHXCTMGLSA-N	C25H44N13O13P	C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N	Hybrid peptides	220.2120565
Pentachlorophenol|C02575	262.8397031	-1	[M-H]-	IZUPBVBPLAPZRR-UHFFFAOYSA-N	C6HCl5O	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O	P-chlorophenols	121.2901952
Pentachlorophenol|C02575	284.8217031	-1	[M+Na-2H]-	IZUPBVBPLAPZRR-UHFFFAOYSA-N	C6HCl5O	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O	P-chlorophenols	121.9914227
Pentachlorophenol|C02575	308.8452031	-1	[M+HCOO]-	IZUPBVBPLAPZRR-UHFFFAOYSA-N	C6HCl5O	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O	P-chlorophenols	122.8329897
Perillyl aldehyde|C02576	149.0971652	-1	[M-H]-	RUMOYJJNUMEFDD-UHFFFAOYSA-N	C10H14O	CC(=C)C1CCC(=CC1)C=O	Menthane monoterpenoids	135.8338758
Perillyl aldehyde|C02576	171.0791652	-1	[M+Na-2H]-	RUMOYJJNUMEFDD-UHFFFAOYSA-N	C10H14O	CC(=C)C1CCC(=CC1)C=O	Menthane monoterpenoids	137.2947649
Perillyl aldehyde|C02576	195.1026652	-1	[M+HCOO]-	RUMOYJJNUMEFDD-UHFFFAOYSA-N	C10H14O	CC(=C)C1CCC(=CC1)C=O	Menthane monoterpenoids	138.9696892
Phenoxyacetyl-CoA|C02577	900.1446887	-1	[M-H]-	SBPBPUFWNOBPMN-CECATXLMSA-N	C29H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)COC4=CC=CC=C4)O	Acyl CoAs	254.8812467
Phenoxyacetyl-CoA|C02577	922.1266887	-1	[M+Na-2H]-	SBPBPUFWNOBPMN-CECATXLMSA-N	C29H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)COC4=CC=CC=C4)O	Acyl CoAs	259.2852126
Phenoxyacetyl-CoA|C02577	946.1501887	-1	[M+HCOO]-	SBPBPUFWNOBPMN-CECATXLMSA-N	C29H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)COC4=CC=CC=C4)O	Acyl CoAs	264.1445834
Phenylgalactoside|C02578	255.0873884	-1	[M-H]-	NEZJDVYDSZTRFS-YBXAARCKSA-N	C12H16O6	C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	157.2562412
Phenylgalactoside|C02578	277.0693884	-1	[M+Na-2H]-	NEZJDVYDSZTRFS-YBXAARCKSA-N	C12H16O6	C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	157.2877789
Phenylgalactoside|C02578	301.0928884	-1	[M+HCOO]-	NEZJDVYDSZTRFS-YBXAARCKSA-N	C12H16O6	C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	157.429937
Propanoylagmatine|C02581	185.1407613	-1	[M-H]-	WVTOFVPEEGNUHR-UHFFFAOYSA-N	C8H18N4O	CCC(=O)NCCCCN=C(N)N	Secondary carboxylic acid amides	144.7424268
Propanoylagmatine|C02581	207.1227613	-1	[M+Na-2H]-	WVTOFVPEEGNUHR-UHFFFAOYSA-N	C8H18N4O	CCC(=O)NCCCCN=C(N)N	Secondary carboxylic acid amides	146.268962
Propanoylagmatine|C02581	231.1462613	-1	[M+HCOO]-	WVTOFVPEEGNUHR-UHFFFAOYSA-N	C8H18N4O	CCC(=O)NCCCCN=C(N)N	Secondary carboxylic acid amides	148.0214808
Pyrimidodiazepine|C02587	220.0839747	-1	[M-H]-	XEAAIJWYCBLWNK-UHFFFAOYSA-N	C9H11N5O2	CC(=O)C1=NC2=C(NCC1)NC(=NC2=O)N	Pyrimidodiazepines	149.2004089
Pyrimidodiazepine|C02587	242.0659747	-1	[M+Na-2H]-	XEAAIJWYCBLWNK-UHFFFAOYSA-N	C9H11N5O2	CC(=O)C1=NC2=C(NCC1)NC(=NC2=O)N	Pyrimidodiazepines	149.2739586
Pyrimidodiazepine|C02587	266.0894747	-1	[M+HCOO]-	XEAAIJWYCBLWNK-UHFFFAOYSA-N	C9H11N5O2	CC(=O)C1=NC2=C(NCC1)NC(=NC2=O)N	Pyrimidodiazepines	149.4476232
Retinyl palmitate|C02588	523.4520316	-1	[M-H]-	VYGQUTWHTHXGQB-FFHKNEKCSA-N	C36H60O2	CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C	Wax monoesters	215.5883914
Retinyl palmitate|C02588	545.4340316	-1	[M+Na-2H]-	VYGQUTWHTHXGQB-FFHKNEKCSA-N	C36H60O2	CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C	Wax monoesters	220.3774832
Retinyl palmitate|C02588	569.4575316	-1	[M+HCOO]-	VYGQUTWHTHXGQB-FFHKNEKCSA-N	C36H60O2	CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C	Wax monoesters	225.7654375
Steroid O-sulfate|C02590	335.1322304	-1	[M-H]-	KFFRVXQLZSOXIX-UHFFFAOYSA-N	C18H24O4S	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	181.5577098
Steroid O-sulfate|C02590	357.1142304	-1	[M+Na-2H]-	KFFRVXQLZSOXIX-UHFFFAOYSA-N	C18H24O4S	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	181.5303993
Steroid O-sulfate|C02590	381.1377304	-1	[M+HCOO]-	KFFRVXQLZSOXIX-UHFFFAOYSA-N	C18H24O4S	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	181.6406036
Sucrose 6'-phosphate|C02591	421.0752422	-1	[M-H]-	PJTTXANTBQDXME-UGDNZRGBSA-N	C12H23O14P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O	Disaccharide phosphates	185.4905489
Sucrose 6'-phosphate|C02591	443.0572422	-1	[M+Na-2H]-	PJTTXANTBQDXME-UGDNZRGBSA-N	C12H23O14P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O	Disaccharide phosphates	185.3362687
Sucrose 6'-phosphate|C02591	467.0807422	-1	[M+HCOO]-	PJTTXANTBQDXME-UGDNZRGBSA-N	C12H23O14P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O	Disaccharide phosphates	185.3096291
Taurolithocholate|C02592	482.2945449	-1	[M-H]-	QBYUNVOYXHFVKC-GBURMNQMSA-N	C26H45NO5S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	Taurinated bile acids and derivatives	207.3579105
Taurolithocholate|C02592	504.2765449	-1	[M+Na-2H]-	QBYUNVOYXHFVKC-GBURMNQMSA-N	C26H45NO5S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	Taurinated bile acids and derivatives	209.7456189
Taurolithocholate|C02592	528.3000449	-1	[M+HCOO]-	QBYUNVOYXHFVKC-GBURMNQMSA-N	C26H45NO5S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	Taurinated bile acids and derivatives	212.519192
Tetradecanoyl-CoA|C02593	976.3062749	-1	[M-H]-	DUAFKXOFBZQTQE-QSGBVPJFSA-N	C35H62N7O17P3S	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	289.5613034
Tetradecanoyl-CoA|C02593	998.2882749	-1	[M+Na-2H]-	DUAFKXOFBZQTQE-QSGBVPJFSA-N	C35H62N7O17P3S	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	295.2189294
Tetradecanoyl-CoA|C02593	1022.311775	-1	[M+HCOO]-	DUAFKXOFBZQTQE-QSGBVPJFSA-N	C35H62N7O17P3S	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	301.4081221
Thien-2-ylacetate|C02595	141.0015505	-1	[M-H]-	SMJRBWINMFUUDS-UHFFFAOYSA-N	C6H6O2S	C1=CSC(=C1)CC(=O)O	Heteroaromatic compounds	126.0002335
Thien-2-ylacetate|C02595	162.9835505	-1	[M+Na-2H]-	SMJRBWINMFUUDS-UHFFFAOYSA-N	C6H6O2S	C1=CSC(=C1)CC(=O)O	Heteroaromatic compounds	127.9850073
Thien-2-ylacetate|C02595	187.0070505	-1	[M+HCOO]-	SMJRBWINMFUUDS-UHFFFAOYSA-N	C6H6O2S	C1=CSC(=C1)CC(=O)O	Heteroaromatic compounds	130.2137686
Tolylacetonitrile|C02596	130.0661994	-1	[M-H]-	WMGVPDQNPUQRND-UHFFFAOYSA-N	C9H9N	CC1=CC=CC=C1CC#N	Benzyl cyanides	125.5279802
Tolylacetonitrile|C02596	152.0481994	-1	[M+Na-2H]-	WMGVPDQNPUQRND-UHFFFAOYSA-N	C9H9N	CC1=CC=CC=C1CC#N	Benzyl cyanides	127.1123971
Tolylacetonitrile|C02596	176.0716994	-1	[M+HCOO]-	WMGVPDQNPUQRND-UHFFFAOYSA-N	C9H9N	CC1=CC=CC=C1CC#N	Benzyl cyanides	128.909731
(E,E)-Piperoyl-CoA|C02611	966.1552534	-1	[M-H]-	GEVZCNXLEOONCV-TZKXQVKESA-N	C33H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/C4=CC5=C(C=C4)OCO5)O	2-enoyl CoAs	270.6477212
(E,E)-Piperoyl-CoA|C02611	988.1372534	-1	[M+Na-2H]-	GEVZCNXLEOONCV-TZKXQVKESA-N	C33H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/C4=CC5=C(C=C4)OCO5)O	2-enoyl CoAs	275.6034841
(E,E)-Piperoyl-CoA|C02611	1012.160753	-1	[M+HCOO]-	GEVZCNXLEOONCV-TZKXQVKESA-N	C33H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/C4=CC5=C(C=C4)OCO5)O	2-enoyl CoAs	281.0357115
1,4-Naphthoquinone|C02617	157.0294795	-1	[M-H]-	FRASJONUBLZVQX-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=O)C=CC(=O)C2=C1	Naphthoquinones	129.6825918
1,4-Naphthoquinone|C02617	179.0114795	-1	[M+Na-2H]-	FRASJONUBLZVQX-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=O)C=CC(=O)C2=C1	Naphthoquinones	130.1804958
1,4-Naphthoquinone|C02617	203.0349795	-1	[M+HCOO]-	FRASJONUBLZVQX-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=O)C=CC(=O)C2=C1	Naphthoquinones	130.7965099
13-Hydroxylupanine|C02621	263.1764782	-1	[M-H]-	JVYKIBAJVKEZSQ-VJTDZRGJSA-N	C15H24N2O2	C1C[C@@H]2[C@H]3C[C@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O	Sparteine, lupanine, and related alkaloids	174.2980007
13-Hydroxylupanine|C02621	285.1584782	-1	[M+Na-2H]-	JVYKIBAJVKEZSQ-VJTDZRGJSA-N	C15H24N2O2	C1C[C@@H]2[C@H]3C[C@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O	Sparteine, lupanine, and related alkaloids	174.0140599
13-Hydroxylupanine|C02621	309.1819782	-1	[M+HCOO]-	JVYKIBAJVKEZSQ-VJTDZRGJSA-N	C15H24N2O2	C1C[C@@H]2[C@H]3C[C@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O	Sparteine, lupanine, and related alkaloids	173.8384412
2,4-Dichlorophenol|C02625	160.9566201	-1	[M-H]-	HFZWRUODUSTPEG-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)Cl)O	Dichlorobenzenes	121.5228977
2,4-Dichlorophenol|C02625	182.9386201	-1	[M+Na-2H]-	HFZWRUODUSTPEG-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)Cl)O	Dichlorobenzenes	123.5106484
2,4-Dichlorophenol|C02625	206.9621201	-1	[M+HCOO]-	HFZWRUODUSTPEG-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)Cl)O	Dichlorobenzenes	125.7380747
2-Deoxystreptamine|C02627	161.0931424	-1	[M-H]-	DTFAJAKTSMLKAT-KFJBKXNJSA-N	C6H14N2O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N	Aminocyclitols	127.3392734
2-Deoxystreptamine|C02627	183.0751424	-1	[M+Na-2H]-	DTFAJAKTSMLKAT-KFJBKXNJSA-N	C6H14N2O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N	Aminocyclitols	128.6200103
2-Deoxystreptamine|C02627	207.0986424	-1	[M+HCOO]-	DTFAJAKTSMLKAT-KFJBKXNJSA-N	C6H14N2O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N	Aminocyclitols	130.0864262
2-Deoxystreptidine|C02628	245.1367386	-1	[M-H]-	PYSUDYHJSLFULD-KFJBKXNJSA-N	C8H18N6O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N=C(N)N)O)O)O)N=C(N)N	Cyclohexanols	153.3858474
2-Deoxystreptidine|C02628	267.1187386	-1	[M+Na-2H]-	PYSUDYHJSLFULD-KFJBKXNJSA-N	C8H18N6O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N=C(N)N)O)O)O)N=C(N)N	Cyclohexanols	153.6154843
2-Deoxystreptidine|C02628	291.1422386	-1	[M+HCOO]-	PYSUDYHJSLFULD-KFJBKXNJSA-N	C8H18N6O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N=C(N)N)O)O)O)N=C(N)N	Cyclohexanols	153.9635273
2-Isopropylmaleate|C02631	157.0506089	-1	[M-H]-	NJMGRJLQRLFQQX-HYXAFXHYSA-N	C7H10O4	CC(C)/C(=C/C(=O)O)/C(=O)O	Methyl-branched fatty acids	130.8617474
2-Isopropylmaleate|C02631	179.0326089	-1	[M+Na-2H]-	NJMGRJLQRLFQQX-HYXAFXHYSA-N	C7H10O4	CC(C)/C(=C/C(=O)O)/C(=O)O	Methyl-branched fatty acids	132.7864888
2-Isopropylmaleate|C02631	203.0561089	-1	[M+HCOO]-	NJMGRJLQRLFQQX-HYXAFXHYSA-N	C7H10O4	CC(C)/C(=C/C(=O)O)/C(=O)O	Methyl-branched fatty acids	134.9553039
2-Methylpropanoate|C02632	87.04512956	-1	[M-H]-	KQNPFQTWMSNSAP-UHFFFAOYSA-N	C4H8O2	CC(C)C(=O)O	Carboxylic acids	126.1854315
2-Methylpropanoate|C02632	109.0271296	-1	[M+Na-2H]-	KQNPFQTWMSNSAP-UHFFFAOYSA-N	C4H8O2	CC(C)C(=O)O	Carboxylic acids	130.9019214
2-Methylpropanoate|C02632	133.0506296	-1	[M+HCOO]-	KQNPFQTWMSNSAP-UHFFFAOYSA-N	C4H8O2	CC(C)C(=O)O	Carboxylic acids	136.0884681
20-Hydroxyecdysone|C02633	479.3014041	-1	[M-H]-	NKDFYOWSKOHCCO-KCJGERRASA-N	C27H44O7	C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2C(C)([C@@H](CCC(C)(C)O)O)O)O	Hydroxy bile acids, alcohols and derivatives	215.8297248
20-Hydroxyecdysone|C02633	501.2834041	-1	[M+Na-2H]-	NKDFYOWSKOHCCO-KCJGERRASA-N	C27H44O7	C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2C(C)([C@@H](CCC(C)(C)O)O)O)O	Hydroxy bile acids, alcohols and derivatives	218.1846176
20-Hydroxyecdysone|C02633	525.3069041	-1	[M+HCOO]-	NKDFYOWSKOHCCO-KCJGERRASA-N	C27H44O7	C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2C(C)([C@@H](CCC(C)(C)O)O)O)O	Hydroxy bile acids, alcohols and derivatives	220.9249683
3-Chloro-D-alanine|C02634	122.0014062	-1	[M-H]-	ASBJGPTTYPEMLP-UWTATZPHSA-N	C3H6ClNO2	C([C@H](C(=O)O)N)Cl	Alpha amino acids	128.2485002
3-Chloro-D-alanine|C02634	143.9834062	-1	[M+Na-2H]-	ASBJGPTTYPEMLP-UWTATZPHSA-N	C3H6ClNO2	C([C@H](C(=O)O)N)Cl	Alpha amino acids	132.1634713
3-Chloro-D-alanine|C02634	168.0069062	-1	[M+HCOO]-	ASBJGPTTYPEMLP-UWTATZPHSA-N	C3H6ClNO2	C([C@H](C(=O)O)N)Cl	Alpha amino acids	136.4793625
3-Dehydrocarnitine|C02636	159.0900684	-1	[M-H]-	YNOWULSFLVIUDH-UHFFFAOYSA-O	C7H14NO3	C[N+](C)(C)CC(=O)CC(=O)O	Short-chain keto acids and derivatives	144.0738255
3-Dehydrocarnitine|C02636	181.0720684	-1	[M+Na-2H]-	YNOWULSFLVIUDH-UHFFFAOYSA-O	C7H14NO3	C[N+](C)(C)CC(=O)CC(=O)O	Short-chain keto acids and derivatives	145.8186057
3-Dehydrocarnitine|C02636	205.0955684	-1	[M+HCOO]-	YNOWULSFLVIUDH-UHFFFAOYSA-O	C7H14NO3	C[N+](C)(C)CC(=O)CC(=O)O	Short-chain keto acids and derivatives	147.7788645
3-Dehydroshikimate|C02637	171.0298734	-1	[M-H]-	SLWWJZMPHJJOPH-PHDIDXHHSA-N	C7H8O5	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O	Cyclohexenones	131.0720611
3-Dehydroshikimate|C02637	193.0118734	-1	[M+Na-2H]-	SLWWJZMPHJJOPH-PHDIDXHHSA-N	C7H8O5	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O	Cyclohexenones	132.076064
3-Dehydroshikimate|C02637	217.0353734	-1	[M+HCOO]-	SLWWJZMPHJJOPH-PHDIDXHHSA-N	C7H8O5	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O	Cyclohexenones	133.2440256
3-Fluoro-D-alanine|C02638	106.0309567	-1	[M-H]-	UYTSRQMXRROFPU-UWTATZPHSA-N	C3H6FNO2	C([C@H](C(=O)O)N)F	NA	122.5294265
3-Fluoro-D-alanine|C02638	128.0129567	-1	[M+Na-2H]-	UYTSRQMXRROFPU-UWTATZPHSA-N	C3H6FNO2	C([C@H](C(=O)O)N)F	NA	126.4012114
3-Fluoro-D-alanine|C02638	152.0364567	-1	[M+HCOO]-	UYTSRQMXRROFPU-UWTATZPHSA-N	C3H6FNO2	C([C@H](C(=O)O)N)F	NA	130.668576
3-Methoxytropolone|C02639	151.0400442	-1	[M-H]-	MSUIQNOEASGXHI-UHFFFAOYSA-N	C8H8O3	COC1=C(C(=O)C=CC=C1)O	Tropolones	127.4001861
3-Methoxytropolone|C02639	173.0220442	-1	[M+Na-2H]-	MSUIQNOEASGXHI-UHFFFAOYSA-N	C8H8O3	COC1=C(C(=O)C=CC=C1)O	Tropolones	128.7610786
3-Methoxytropolone|C02639	197.0455442	-1	[M+HCOO]-	MSUIQNOEASGXHI-UHFFFAOYSA-N	C8H8O3	COC1=C(C(=O)C=CC=C1)O	Tropolones	130.3114021
3-Methylbutanamine|C02640	86.09749952	-1	[M-H]-	BMFVGAAISNGQNM-UHFFFAOYSA-N	C5H13N	CC(C)CCN	Monoalkylamines	131.6435261
3-Methylbutanamine|C02640	108.0794995	-1	[M+Na-2H]-	BMFVGAAISNGQNM-UHFFFAOYSA-N	C5H13N	CC(C)CCN	Monoalkylamines	136.3933266
3-Methylbutanamine|C02640	132.1029995	-1	[M+HCOO]-	BMFVGAAISNGQNM-UHFFFAOYSA-N	C5H13N	CC(C)CCN	Monoalkylamines	141.6239532
3-Ureidopropionate|C02642	131.0461922	-1	[M-H]-	JSJWCHRYRHKBBW-UHFFFAOYSA-N	C4H8N2O3	C(CNC(=O)N)C(=O)O	Ureas	126.066796
3-Ureidopropionate|C02642	153.0281922	-1	[M+Na-2H]-	JSJWCHRYRHKBBW-UHFFFAOYSA-N	C4H8N2O3	C(CNC(=O)N)C(=O)O	Ureas	128.7970378
3-Ureidopropionate|C02642	177.0516922	-1	[M+HCOO]-	JSJWCHRYRHKBBW-UHFFFAOYSA-N	C4H8N2O3	C(CNC(=O)N)C(=O)O	Ureas	131.8311388
4,5-Leukotriene A4|C02645	317.2121951	-1	[M-H]-	ANXVUHHMAOYZPG-BOCYDZBOSA-N	C20H30O3	CCCCC/C=C\C/C=C\C=C\C=C\C[C@@H]1[C@H](O1)CCC(=O)O	Epoxy fatty acids	186.3163651
4,5-Leukotriene A4|C02645	339.1941951	-1	[M+Na-2H]-	ANXVUHHMAOYZPG-BOCYDZBOSA-N	C20H30O3	CCCCC/C=C\C/C=C\C=C\C=C\C[C@@H]1[C@H](O1)CCC(=O)O	Epoxy fatty acids	187.8319566
4,5-Leukotriene A4|C02645	363.2176951	-1	[M+HCOO]-	ANXVUHHMAOYZPG-BOCYDZBOSA-N	C20H30O3	CCCCC/C=C\C/C=C\C=C\C=C\C[C@@H]1[C@H](O1)CCC(=O)O	Epoxy fatty acids	189.6550997
4-Coumaryl alcohol|C02646	149.0607796	-1	[M-H]-	PTNLHDGQWUGONS-OWOJBTEDSA-N	C9H10O2	C1=CC(=CC=C1/C=C/CO)O	Cinnamyl alcohols	131.9497525
4-Coumaryl alcohol|C02646	171.0427796	-1	[M+Na-2H]-	PTNLHDGQWUGONS-OWOJBTEDSA-N	C9H10O2	C1=CC(=CC=C1/C=C/CO)O	Cinnamyl alcohols	133.2401711
4-Coumaryl alcohol|C02646	195.0662796	-1	[M+HCOO]-	PTNLHDGQWUGONS-OWOJBTEDSA-N	C9H10O2	C1=CC(=CC=C1/C=C/CO)O	Cinnamyl alcohols	134.7259119
4-Guanidinobutanal|C02647	128.0829121	-1	[M-H]-	VCOFTLCIPLEZKE-UHFFFAOYSA-N	C5H11N3O	C(CC=O)CN=C(N)N	Alpha-hydrogen aldehydes	128.8316311
4-Guanidinobutanal|C02647	150.0649121	-1	[M+Na-2H]-	VCOFTLCIPLEZKE-UHFFFAOYSA-N	C5H11N3O	C(CC=O)CN=C(N)N	Alpha-hydrogen aldehydes	131.5777722
4-Guanidinobutanal|C02647	174.0884121	-1	[M+HCOO]-	VCOFTLCIPLEZKE-UHFFFAOYSA-N	C5H11N3O	C(CC=O)CN=C(N)N	Alpha-hydrogen aldehydes	134.6355929
4-Hydroxy-2-butynal|C02648	83.0138294	-1	[M-H]-	QAPQYLWHUDXNHY-UHFFFAOYSA-N	C4H4O2	C(C#CC=O)O	Ynals	124.4538508
4-Hydroxy-2-butynal|C02648	104.9958294	-1	[M+Na-2H]-	QAPQYLWHUDXNHY-UHFFFAOYSA-N	C4H4O2	C(C#CC=O)O	Ynals	128.9615744
4-Hydroxy-2-butynal|C02648	129.0193294	-1	[M+HCOO]-	QAPQYLWHUDXNHY-UHFFFAOYSA-N	C4H4O2	C(C#CC=O)O	Ynals	133.9207523
5-Dehydroshikimate|C02652	171.0298734	-1	[M-H]-	XNEFHYFPRJBTJF-INEUFUBQSA-N	C7H8O5	C1C(=C[C@H]([C@H](C1=O)O)O)C(=O)O	Cyclohexenones	131.1473514
5-Dehydroshikimate|C02652	193.0118734	-1	[M+Na-2H]-	XNEFHYFPRJBTJF-INEUFUBQSA-N	C7H8O5	C1C(=C[C@H]([C@H](C1=O)O)O)C(=O)O	Cyclohexenones	132.1578613
5-Dehydroshikimate|C02652	217.0353734	-1	[M+HCOO]-	XNEFHYFPRJBTJF-INEUFUBQSA-N	C7H8O5	C1C(=C[C@H]([C@H](C1=O)O)O)C(=O)O	Cyclohexenones	133.3329436
6-Acetyl-D-glucose|C02655	221.0666529	-1	[M-H]-	ILLOJQCWUBEHBA-JAJWTYFOSA-N	C8H14O7	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O	Monosaccharides	145.6609432
6-Acetyl-D-glucose|C02655	243.0486529	-1	[M+Na-2H]-	ILLOJQCWUBEHBA-JAJWTYFOSA-N	C8H14O7	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O	Monosaccharides	146.1793209
6-Acetyl-D-glucose|C02655	267.0721529	-1	[M+HCOO]-	ILLOJQCWUBEHBA-JAJWTYFOSA-N	C8H14O7	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O	Monosaccharides	146.8387353
Pimelate|C02656	159.066259	-1	[M-H]-	WLJVNTCWHIRURA-UHFFFAOYSA-N	C7H12O4	C(CCC(=O)O)CCC(=O)O	Medium-chain fatty acids	134.6365291
Pimelate|C02656	181.048259	-1	[M+Na-2H]-	WLJVNTCWHIRURA-UHFFFAOYSA-N	C7H12O4	C(CCC(=O)O)CCC(=O)O	Medium-chain fatty acids	136.4548449
Pimelate|C02656	205.071759	-1	[M+HCOO]-	WLJVNTCWHIRURA-UHFFFAOYSA-N	C7H12O4	C(CCC(=O)O)CCC(=O)O	Medium-chain fatty acids	138.5173631
6-Methylsalicylate|C02657	151.0400442	-1	[M-H]-	HCJMNOSIAGSZBM-UHFFFAOYSA-N	C8H8O3	CC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	127.1518133
6-Methylsalicylate|C02657	173.0220442	-1	[M+Na-2H]-	HCJMNOSIAGSZBM-UHFFFAOYSA-N	C8H8O3	CC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	128.4685017
6-Methylsalicylate|C02657	197.0455442	-1	[M+HCOO]-	HCJMNOSIAGSZBM-UHFFFAOYSA-N	C8H8O3	CC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	129.9728851
Acetone cyanohydrin|C02659	84.0454639	-1	[M-H]-	MWFMGBPGAXYFAR-UHFFFAOYSA-N	C4H7NO	CC(C)(C#N)O	Tertiary alcohols	124.9936789
Acetone cyanohydrin|C02659	106.0274639	-1	[M+Na-2H]-	MWFMGBPGAXYFAR-UHFFFAOYSA-N	C4H7NO	CC(C)(C#N)O	Tertiary alcohols	129.7030061
Acetone cyanohydrin|C02659	130.0509639	-1	[M+HCOO]-	MWFMGBPGAXYFAR-UHFFFAOYSA-N	C4H7NO	CC(C)(C#N)O	Tertiary alcohols	134.8811139
Benzyl thiocyanate|C02660	148.0226203	-1	[M-H]-	ABNDFSOIUFLJAH-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CSC#N	Benzyl thiocyanates	128.9103947
Benzyl thiocyanate|C02660	170.0046203	-1	[M+Na-2H]-	ABNDFSOIUFLJAH-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CSC#N	Benzyl thiocyanates	130.4486515
Benzyl thiocyanate|C02660	194.0281203	-1	[M+HCOO]-	ABNDFSOIUFLJAH-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CSC#N	Benzyl thiocyanates	132.1950412
Bromochloromethane|C02661	126.8955399	-1	[M-H]-	JPOXNPPZZKNXOV-UHFFFAOYSA-N	CH2BrCl	C(Cl)Br	Halomethanes	200.2670123
Bromochloromethane|C02661	148.8775399	-1	[M+Na-2H]-	JPOXNPPZZKNXOV-UHFFFAOYSA-N	CH2BrCl	C(Cl)Br	Halomethanes	208.6422934
Bromochloromethane|C02661	172.9010399	-1	[M+HCOO]-	JPOXNPPZZKNXOV-UHFFFAOYSA-N	CH2BrCl	C(Cl)Br	Halomethanes	217.7836358
Coniferyl aldehyde|C02666	177.0556943	-1	[M-H]-	DKZBBWMURDFHNE-NSCUHMNNSA-N	C10H10O3	COC1=C(C=CC(=C1)/C=C/C=O)O	Methoxyphenols	137.548658
Coniferyl aldehyde|C02666	199.0376943	-1	[M+Na-2H]-	DKZBBWMURDFHNE-NSCUHMNNSA-N	C10H10O3	COC1=C(C=CC(=C1)/C=C/C=O)O	Methoxyphenols	138.3321938
Coniferyl aldehyde|C02666	223.0611943	-1	[M+HCOO]-	DKZBBWMURDFHNE-NSCUHMNNSA-N	C10H10O3	COC1=C(C=CC(=C1)/C=C/C=O)O	Methoxyphenols	139.2726119
D-Glucuronolactone|C02670	175.024788	-1	[M-H]-	UYUXSRADSPPKRZ-SKNVOMKLSA-N	C6H8O6	C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O	Gamma butyrolactones	129.3669462
D-Glucuronolactone|C02670	197.006788	-1	[M+Na-2H]-	UYUXSRADSPPKRZ-SKNVOMKLSA-N	C6H8O6	C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O	Gamma butyrolactones	130.2853819
D-Glucuronolactone|C02670	221.030288	-1	[M+HCOO]-	UYUXSRADSPPKRZ-SKNVOMKLSA-N	C6H8O6	C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O	Gamma butyrolactones	131.3621317
Desacetoxyvindoline|C02673	397.2132577	-1	[M-H]-	WNKDGPXNFMMOEJ-RNJSZURPSA-N	C23H30N2O4	CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O	Plumeran-type alkaloids	201.7621269
Desacetoxyvindoline|C02673	419.1952577	-1	[M+Na-2H]-	WNKDGPXNFMMOEJ-RNJSZURPSA-N	C23H30N2O4	CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O	Plumeran-type alkaloids	202.1867588
Desacetoxyvindoline|C02673	443.2187577	-1	[M+HCOO]-	WNKDGPXNFMMOEJ-RNJSZURPSA-N	C23H30N2O4	CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O	Plumeran-type alkaloids	202.804169
Deoxyribonolactone|C02674	131.0349588	-1	[M-H]-	YIXDEYPPAGPYDP-IUYQGCFVSA-N	C5H8O4	C1[C@@H]([C@H](OC1=O)CO)O	Gamma butyrolactones	123.3116769
Deoxyribonolactone|C02674	153.0169588	-1	[M+Na-2H]-	YIXDEYPPAGPYDP-IUYQGCFVSA-N	C5H8O4	C1[C@@H]([C@H](OC1=O)CO)O	Gamma butyrolactones	125.37763
Deoxyribonolactone|C02674	177.0404588	-1	[M+HCOO]-	YIXDEYPPAGPYDP-IUYQGCFVSA-N	C5H8O4	C1[C@@H]([C@H](OC1=O)CO)O	Gamma butyrolactones	127.6920453
Dihydrobiochanin A|C02675	285.0768237	-1	[M-H]-	XPZQBSCTDLGDBP-UHFFFAOYSA-N	C16H14O5	COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylated isoflavonoids	169.0006725
Dihydrobiochanin A|C02675	307.0588237	-1	[M+Na-2H]-	XPZQBSCTDLGDBP-UHFFFAOYSA-N	C16H14O5	COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylated isoflavonoids	168.4892231
Dihydrobiochanin A|C02675	331.0823237	-1	[M+HCOO]-	XPZQBSCTDLGDBP-UHFFFAOYSA-N	C16H14O5	COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylated isoflavonoids	168.0601239
Dimethyl telluride|C02677	158.9458746	-1	[M-H]-	YMUZFVVKDBZHGP-UHFFFAOYSA-N	C2H6Te	C[Te]C	NA	225.918041
Dimethyl telluride|C02677	180.9278746	-1	[M+Na-2H]-	YMUZFVVKDBZHGP-UHFFFAOYSA-N	C2H6Te	C[Te]C	NA	234.0330067
Dimethyl telluride|C02677	204.9513746	-1	[M+HCOO]-	YMUZFVVKDBZHGP-UHFFFAOYSA-N	C2H6Te	C[Te]C	NA	242.8897785
Dodecanedioic acid|C02678	229.1445094	-1	[M-H]-	TVIDDXQYHWJXFK-UHFFFAOYSA-N	C12H22O4	C(CCCCCC(=O)O)CCCCC(=O)O	Medium-chain fatty acids	157.6723461
Dodecanedioic acid|C02678	251.1265094	-1	[M+Na-2H]-	TVIDDXQYHWJXFK-UHFFFAOYSA-N	C12H22O4	C(CCCCCC(=O)O)CCCCC(=O)O	Medium-chain fatty acids	158.5879555
Dodecanedioic acid|C02678	275.1500094	-1	[M+HCOO]-	TVIDDXQYHWJXFK-UHFFFAOYSA-N	C12H22O4	C(CCCCCC(=O)O)CCCCC(=O)O	Medium-chain fatty acids	159.7105208
Dodecanoic acid|C02679	199.1703302	-1	[M-H]-	POULHZVOKOAJMA-UHFFFAOYSA-N	C12H24O2	CCCCCCCCCCCC(=O)O	Medium-chain fatty acids	154.0855924
Dodecanoic acid|C02679	221.1523302	-1	[M+Na-2H]-	POULHZVOKOAJMA-UHFFFAOYSA-N	C12H24O2	CCCCCCCCCCCC(=O)O	Medium-chain fatty acids	155.386814
Dodecanoic acid|C02679	245.1758302	-1	[M+HCOO]-	POULHZVOKOAJMA-UHFFFAOYSA-N	C12H24O2	CCCCCCCCCCCC(=O)O	Medium-chain fatty acids	156.9239936
Ecdysone palmitate|C02681	701.5361553	-1	[M-H]-	GLFFUXFTPFZULM-AQHFZAGCSA-N	C43H74O7	CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3C([C@]2(C[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)[C@@H](CCC(C)(C)O)O)O)C	Tetrahydroxy bile acids, alcohols and derivatives	239.1404002
Ecdysone palmitate|C02681	723.5181553	-1	[M+Na-2H]-	GLFFUXFTPFZULM-AQHFZAGCSA-N	C43H74O7	CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3C([C@]2(C[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)[C@@H](CCC(C)(C)O)O)O)C	Tetrahydroxy bile acids, alcohols and derivatives	245.0711965
Ecdysone palmitate|C02681	747.5416553	-1	[M+HCOO]-	GLFFUXFTPFZULM-AQHFZAGCSA-N	C43H74O7	CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3C([C@]2(C[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)[C@@H](CCC(C)(C)O)O)O)C	Tetrahydroxy bile acids, alcohols and derivatives	251.6533676
Heteropyrithiamine|C02691	200.1067215	-1	[M-H]-	SPQICHFDXHERAC-UHFFFAOYSA-N	C11H13N4	CC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2	Aminopyrimidines and derivatives	149.7839087
Heteropyrithiamine|C02691	222.0887215	-1	[M+Na-2H]-	SPQICHFDXHERAC-UHFFFAOYSA-N	C11H13N4	CC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2	Aminopyrimidines and derivatives	150.0397475
Heteropyrithiamine|C02691	246.1122215	-1	[M+HCOO]-	SPQICHFDXHERAC-UHFFFAOYSA-N	C11H13N4	CC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2	Aminopyrimidines and derivatives	150.4120437
(Indol-3-yl)acetamide|C02693	173.072013	-1	[M-H]-	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)CC(=O)N	3-alkylindoles	138.2628206
(Indol-3-yl)acetamide|C02693	195.054013	-1	[M+Na-2H]-	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)CC(=O)N	3-alkylindoles	138.6793997
(Indol-3-yl)acetamide|C02693	219.077513	-1	[M+HCOO]-	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)CC(=O)N	3-alkylindoles	139.2187971
L-Formylkynurenine|C02700	235.072407	-1	[M-H]-	BYHJHXPTQMMKCA-QMMMGPOBSA-N	C11H12N2O4	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	151.4108334
L-Formylkynurenine|C02700	257.054407	-1	[M+Na-2H]-	BYHJHXPTQMMKCA-QMMMGPOBSA-N	C11H12N2O4	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	151.627952
L-Formylkynurenine|C02700	281.077907	-1	[M+HCOO]-	BYHJHXPTQMMKCA-QMMMGPOBSA-N	C11H12N2O4	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	151.969913
L-Serine O-sulfate|C02703	183.992108	-1	[M-H]-	LFZGUGJDVUUGLK-REOHCLBHSA-N	C3H7NO6S	C([C@@H](C(=O)O)N)OS(=O)(=O)O	L-alpha-amino acids	129.6028615
L-Serine O-sulfate|C02703	205.974108	-1	[M+Na-2H]-	LFZGUGJDVUUGLK-REOHCLBHSA-N	C3H7NO6S	C([C@@H](C(=O)O)N)OS(=O)(=O)O	L-alpha-amino acids	131.453431
L-Serine O-sulfate|C02703	229.997608	-1	[M+HCOO]-	LFZGUGJDVUUGLK-REOHCLBHSA-N	C3H7NO6S	C([C@@H](C(=O)O)N)OS(=O)(=O)O	L-alpha-amino acids	133.5352186
Monomethyl sulfate|C02704	110.9757296	-1	[M-H]-	JZMJDSHXVKJFKW-UHFFFAOYSA-N	CH4O4S	COS(=O)(=O)O	Sulfuric acid monoesters	127.4637047
Monomethyl sulfate|C02704	132.9577296	-1	[M+Na-2H]-	JZMJDSHXVKJFKW-UHFFFAOYSA-N	CH4O4S	COS(=O)(=O)O	Sulfuric acid monoesters	132.2773393
Monomethyl sulfate|C02704	156.9812296	-1	[M+HCOO]-	JZMJDSHXVKJFKW-UHFFFAOYSA-N	CH4O4S	COS(=O)(=O)O	Sulfuric acid monoesters	137.5594692
N-(Acetyloxy)benzenamine|C02709	150.0560286	-1	[M-H]-	BJKZXRGDVGYJTP-UHFFFAOYSA-N	C8H9NO2	CC(=O)ONC1=CC=CC=C1	NA	130.9339171
N-(Acetyloxy)benzenamine|C02709	172.0380286	-1	[M+Na-2H]-	BJKZXRGDVGYJTP-UHFFFAOYSA-N	C8H9NO2	CC(=O)ONC1=CC=CC=C1	NA	132.3169115
N-(Acetyloxy)benzenamine|C02709	196.0615286	-1	[M+HCOO]-	BJKZXRGDVGYJTP-UHFFFAOYSA-N	C8H9NO2	CC(=O)ONC1=CC=CC=C1	NA	133.8948131
N-Acetyl-L-leucine|C02710	172.0978935	-1	[M-H]-	WXNXCEHXYPACJF-ZETCQYMHSA-N	C8H15NO3	CC(C)C[C@@H](C(=O)O)NC(=O)C	Leucine and derivatives	138.7063501
N-Acetyl-L-leucine|C02710	194.0798935	-1	[M+Na-2H]-	WXNXCEHXYPACJF-ZETCQYMHSA-N	C8H15NO3	CC(C)C[C@@H](C(=O)O)NC(=O)C	Leucine and derivatives	140.4894986
N-Acetyl-L-leucine|C02710	218.1033935	-1	[M+HCOO]-	WXNXCEHXYPACJF-ZETCQYMHSA-N	C8H15NO3	CC(C)C[C@@H](C(=O)O)NC(=O)C	Leucine and derivatives	142.5138566
N-Acetylmethionine|C02712	190.0543144	-1	[M-H]-	XUYPXLNMDZIRQH-LURJTMIESA-N	C7H13NO3S	CC(=O)N[C@@H](CCSC)C(=O)O	Methionine and derivatives	142.095215
N-Acetylmethionine|C02712	212.0363144	-1	[M+Na-2H]-	XUYPXLNMDZIRQH-LURJTMIESA-N	C7H13NO3S	CC(=O)N[C@@H](CCSC)C(=O)O	Methionine and derivatives	143.8270114
N-Acetylmethionine|C02712	236.0598144	-1	[M+HCOO]-	XUYPXLNMDZIRQH-LURJTMIESA-N	C7H13NO3S	CC(=O)N[C@@H](CCSC)C(=O)O	Methionine and derivatives	145.7949299
N-Acetylmuramate|C02713	292.1037667	-1	[M-H]-	MNLRQHMNZILYPY-MKFCKLDKSA-N	C11H19NO8	C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O	Acylaminosugars	164.2231212
N-Acetylmuramate|C02713	314.0857667	-1	[M+Na-2H]-	MNLRQHMNZILYPY-MKFCKLDKSA-N	C11H19NO8	C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O	Acylaminosugars	164.3365746
N-Acetylmuramate|C02713	338.1092667	-1	[M+HCOO]-	MNLRQHMNZILYPY-MKFCKLDKSA-N	C11H19NO8	C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O	Acylaminosugars	164.5748173
N-Acetylputrescine|C02714	129.1033132	-1	[M-H]-	KLZGKIDSEJWEDW-UHFFFAOYSA-N	C6H14N2O	CC(=O)NCCCCN	Carboximidic acids	130.0346784
N-Acetylputrescine|C02714	151.0853132	-1	[M+Na-2H]-	KLZGKIDSEJWEDW-UHFFFAOYSA-N	C6H14N2O	CC(=O)NCCCCN	Carboximidic acids	132.8323649
N-Acetylputrescine|C02714	175.1088132	-1	[M+HCOO]-	KLZGKIDSEJWEDW-UHFFFAOYSA-N	C6H14N2O	CC(=O)NCCCCN	Carboximidic acids	135.9495606
N-Feruloyltyramine|C02717	312.1241082	-1	[M-H]-	NPNNKDMSXVRADT-WEVVVXLNSA-N	C18H19NO4	COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O	Hydroxycinnamic acids and derivatives	177.629356
N-Feruloyltyramine|C02717	334.1061082	-1	[M+Na-2H]-	NPNNKDMSXVRADT-WEVVVXLNSA-N	C18H19NO4	COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O	Hydroxycinnamic acids and derivatives	177.4914306
N-Feruloyltyramine|C02717	358.1296082	-1	[M+HCOO]-	NPNNKDMSXVRADT-WEVVVXLNSA-N	C18H19NO4	COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O	Hydroxycinnamic acids and derivatives	177.4735791
N-Formiminoglycine|C02718	101.0356275	-1	[M-H]-	LLKCTZRWBHOKFF-UHFFFAOYSA-N	C3H6N2O2	C(C(=O)O)N=CN	Alpha amino acids and derivatives	122.4699329
N-Formiminoglycine|C02718	123.0176275	-1	[M+Na-2H]-	LLKCTZRWBHOKFF-UHFFFAOYSA-N	C3H6N2O2	C(C(=O)O)N=CN	Alpha amino acids and derivatives	126.3763313
N-Formiminoglycine|C02718	147.0411275	-1	[M+HCOO]-	LLKCTZRWBHOKFF-UHFFFAOYSA-N	C3H6N2O2	C(C(=O)O)N=CN	Alpha amino acids and derivatives	130.6808841
Hydroxylaminobenzene|C02720	108.0454639	-1	[M-H]-	CKRZKMFTZCFYGB-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C=C1)NO	N-phenylhydroxylamines	120.0895961
Hydroxylaminobenzene|C02720	130.0274639	-1	[M+Na-2H]-	CKRZKMFTZCFYGB-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C=C1)NO	N-phenylhydroxylamines	122.6278028
Hydroxylaminobenzene|C02720	154.0509639	-1	[M+HCOO]-	CKRZKMFTZCFYGB-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C=C1)NO	N-phenylhydroxylamines	125.4506448
N-Methyl-L-alanine|C02721	102.0560286	-1	[M-H]-	GDFAOVXKHJXLEI-VKHMYHEASA-N	C4H9NO2	C[C@@H](C(=O)O)NC	Alanine and derivatives	125.0465913
N-Methyl-L-alanine|C02721	124.0380286	-1	[M+Na-2H]-	GDFAOVXKHJXLEI-VKHMYHEASA-N	C4H9NO2	C[C@@H](C(=O)O)NC	Alanine and derivatives	129.0269602
N-Methyl-L-alanine|C02721	148.0615286	-1	[M+HCOO]-	GDFAOVXKHJXLEI-VKHMYHEASA-N	C4H9NO2	C[C@@H](C(=O)O)NC	Alanine and derivatives	133.4165036
N-Methylhexanamide|C02722	128.1080642	-1	[M-H]-	RSPBQSYWXAROOO-UHFFFAOYSA-N	C7H15NO	CCCCCC(=O)NC	N-acyl amines	133.3083629
N-Methylhexanamide|C02722	150.0900642	-1	[M+Na-2H]-	RSPBQSYWXAROOO-UHFFFAOYSA-N	C7H15NO	CCCCCC(=O)NC	N-acyl amines	136.1026886
N-Methylhexanamide|C02722	174.1135642	-1	[M+HCOO]-	RSPBQSYWXAROOO-UHFFFAOYSA-N	C7H15NO	CCCCCC(=O)NC	N-acyl amines	139.222347
N-Methylputrescine|C02723	101.1083986	-1	[M-H]-	RMIVMBYMDISYFZ-UHFFFAOYSA-N	C5H14N2	CNCCCCN	Dialkylamines	128.8251473
N-Methylputrescine|C02723	123.0903986	-1	[M+Na-2H]-	RMIVMBYMDISYFZ-UHFFFAOYSA-N	C5H14N2	CNCCCCN	Dialkylamines	132.7845021
N-Methylputrescine|C02723	147.1138986	-1	[M+HCOO]-	RMIVMBYMDISYFZ-UHFFFAOYSA-N	C5H14N2	CNCCCCN	Dialkylamines	137.1600577
N-Methylpyridinium|C02724	93.05837432	-1	[M-H]-	PQBAWAQIRZIWIV-UHFFFAOYSA-N	C6H8N	C[N+]1=CC=CC=C1	N-methylpyridinium compounds	121.5519716
N-Methylpyridinium|C02724	115.0403743	-1	[M+Na-2H]-	PQBAWAQIRZIWIV-UHFFFAOYSA-N	C6H8N	C[N+]1=CC=CC=C1	N-methylpyridinium compounds	124.616649
N-Methylpyridinium|C02724	139.0638743	-1	[M+HCOO]-	PQBAWAQIRZIWIV-UHFFFAOYSA-N	C6H8N	C[N+]1=CC=CC=C1	N-methylpyridinium compounds	128.0133349
N3'-Acetylneomycin|C02725	655.3155506	-1	[M-H]-	GDIGCFFRSPUIEB-ASFNGMDNSA-N	C25H48N6O14	CC(=O)NC1CC(C(C(C1OC2C(C(C(C(O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	NA	220.2714032
N3'-Acetylneomycin|C02725	677.2975506	-1	[M+Na-2H]-	GDIGCFFRSPUIEB-ASFNGMDNSA-N	C25H48N6O14	CC(=O)NC1CC(C(C(C1OC2C(C(C(C(O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	NA	221.386428
N3'-Acetylneomycin|C02725	701.3210506	-1	[M+HCOO]-	GDIGCFFRSPUIEB-ASFNGMDNSA-N	C25H48N6O14	CC(=O)NC1CC(C(C(C1OC2C(C(C(C(O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	NA	222.7808465
Phosphoagmatine|C02726	209.0808771	-1	[M-H]-	XRIJEUUBWMQQRI-UHFFFAOYSA-N	C5H15N4O3P	C(CCN=C(N)NP(=O)(O)O)CN	Organic phosphoric acids and derivatives	142.2949047
Phosphoagmatine|C02726	231.0628771	-1	[M+Na-2H]-	XRIJEUUBWMQQRI-UHFFFAOYSA-N	C5H15N4O3P	C(CCN=C(N)NP(=O)(O)O)CN	Organic phosphoric acids and derivatives	143.6701386
Phosphoagmatine|C02726	255.0863771	-1	[M+HCOO]-	XRIJEUUBWMQQRI-UHFFFAOYSA-N	C5H15N4O3P	C(CCN=C(N)NP(=O)(O)O)CN	Organic phosphoric acids and derivatives	145.2540277
N6-Acetyl-L-lysine|C02727	187.1087925	-1	[M-H]-	DTERQYGMUDWYAZ-ZETCQYMHSA-N	C8H16N2O3	CC(=O)NCCCC[C@@H](C(=O)O)N	D-alpha-amino acids	141.6440021
N6-Acetyl-L-lysine|C02727	209.0907925	-1	[M+Na-2H]-	DTERQYGMUDWYAZ-ZETCQYMHSA-N	C8H16N2O3	CC(=O)NCCCC[C@@H](C(=O)O)N	D-alpha-amino acids	142.9426529
N6-Acetyl-L-lysine|C02727	233.1142925	-1	[M+HCOO]-	DTERQYGMUDWYAZ-ZETCQYMHSA-N	C8H16N2O3	CC(=O)NCCCC[C@@H](C(=O)O)N	D-alpha-amino acids	144.4478417
N6-Methyl-L-lysine|C02728	159.1138779	-1	[M-H]-	PQNASZJZHFPQLE-LURJTMIESA-N	C7H16N2O2	CNCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	135.777973
N6-Methyl-L-lysine|C02728	181.0958779	-1	[M+Na-2H]-	PQNASZJZHFPQLE-LURJTMIESA-N	C7H16N2O2	CNCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	137.7072847
N6-Methyl-L-lysine|C02728	205.1193779	-1	[M+HCOO]-	PQNASZJZHFPQLE-LURJTMIESA-N	C7H16N2O2	CNCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	139.8919774
2-Succinylbenzoate|C02730	221.0455235	-1	[M-H]-	YIVWQNVQRXFZJB-UHFFFAOYSA-N	C11H10O5	C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O	Alkyl-phenylketones	146.58314
2-Succinylbenzoate|C02730	243.0275235	-1	[M+Na-2H]-	YIVWQNVQRXFZJB-UHFFFAOYSA-N	C11H10O5	C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O	Alkyl-phenylketones	146.8132371
2-Succinylbenzoate|C02730	267.0510235	-1	[M+HCOO]-	YIVWQNVQRXFZJB-UHFFFAOYSA-N	C11H10O5	C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O	Alkyl-phenylketones	147.1630707
Phenolic phosphate|C02734	173.0008954	-1	[M-H]-	CMPQUABWPXYYSH-UHFFFAOYSA-N	C6H7O4P	C1=CC=C(C=C1)OP(=O)(O)O	Phenyl phosphates	129.7722977
Phenolic phosphate|C02734	194.9828954	-1	[M+Na-2H]-	CMPQUABWPXYYSH-UHFFFAOYSA-N	C6H7O4P	C1=CC=C(C=C1)OP(=O)(O)O	Phenyl phosphates	131.12851
Phenolic phosphate|C02734	219.0063954	-1	[M+HCOO]-	CMPQUABWPXYYSH-UHFFFAOYSA-N	C6H7O4P	C1=CC=C(C=C1)OP(=O)(O)O	Phenyl phosphates	132.6753093
Phenylethanolamine|C02735	136.0767641	-1	[M-H]-	ULSIYEODSMZIPX-UHFFFAOYSA-N	C8H11NO	C1=CC=C(C=C1)C(CN)O	Aralkylamines	129.2247386
Phenylethanolamine|C02735	158.0587641	-1	[M+Na-2H]-	ULSIYEODSMZIPX-UHFFFAOYSA-N	C8H11NO	C1=CC=C(C=C1)C(CN)O	Aralkylamines	130.9552805
Phenylethanolamine|C02735	182.0822641	-1	[M+HCOO]-	ULSIYEODSMZIPX-UHFFFAOYSA-N	C8H11NO	C1=CC=C(C=C1)C(CN)O	Aralkylamines	132.9136575
1-(5-Phospho-D-ribosyl)-ATP|C02739	717.9970349	-1	[M-H]-	RKNHJBVBFHDXGR-KEOHHSTQSA-N	C15H25N5O20P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	225.2110576
1-(5-Phospho-D-ribosyl)-ATP|C02739	739.9790349	-1	[M+Na-2H]-	RKNHJBVBFHDXGR-KEOHHSTQSA-N	C15H25N5O20P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	227.1377268
1-(5-Phospho-D-ribosyl)-ATP|C02739	764.0025349	-1	[M+HCOO]-	RKNHJBVBFHDXGR-KEOHHSTQSA-N	C15H25N5O20P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	229.3761415
Photinus luciferin|C02740	278.9903342	-1	[M-H]-	IWJYWBVPCGUPLO-BFUDMSGGSA-N	C11H8N2O3S2	C1[C@@H](N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1)C(=O)O	NA	158.0059753
Photinus luciferin|C02740	300.9723342	-1	[M+Na-2H]-	IWJYWBVPCGUPLO-BFUDMSGGSA-N	C11H8N2O3S2	C1[C@@H](N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1)C(=O)O	NA	157.6480496
Photinus luciferin|C02740	324.9958342	-1	[M+HCOO]-	IWJYWBVPCGUPLO-BFUDMSGGSA-N	C11H8N2O3S2	C1[C@@H](N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1)C(=O)O	NA	157.3613575
Phosphoribosyl-AMP|C02741	558.0643739	-1	[M-H]-	RTQMRTSPTLIIHM-KEOHHSTQSA-N	C15H23N5O14P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	204.9817014
Phosphoribosyl-AMP|C02741	580.0463739	-1	[M+Na-2H]-	RTQMRTSPTLIIHM-KEOHHSTQSA-N	C15H23N5O14P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	205.7299125
Phosphoribosyl-AMP|C02741	604.0698739	-1	[M+HCOO]-	RTQMRTSPTLIIHM-KEOHHSTQSA-N	C15H23N5O14P2	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	206.6960686
Psychosine sulfate|C02744	540.2847681	-1	[M-H]-	UIEYIJKBVSNMMH-PIIMIWFASA-N	C24H47NO10S	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O)N)O	Glycosphingolipids	227.6712612
Psychosine sulfate|C02744	562.2667681	-1	[M+Na-2H]-	UIEYIJKBVSNMMH-PIIMIWFASA-N	C24H47NO10S	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O)N)O	Glycosphingolipids	230.4969562
Psychosine sulfate|C02744	586.2902681	-1	[M+HCOO]-	UIEYIJKBVSNMMH-PIIMIWFASA-N	C24H47NO10S	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O)N)O	Glycosphingolipids	233.7554361
Sinapoyltartronate|C02750	325.0564821	-1	[M-H]-	BILXTXFCLYPNMR-ONEGZZNKSA-N	C14H14O9	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O	Coumaric acids and derivatives	171.0823804
Sinapoyltartronate|C02750	347.0384821	-1	[M+Na-2H]-	BILXTXFCLYPNMR-ONEGZZNKSA-N	C14H14O9	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O	Coumaric acids and derivatives	171.1234648
Sinapoyltartronate|C02750	371.0619821	-1	[M+HCOO]-	BILXTXFCLYPNMR-ONEGZZNKSA-N	C14H14O9	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O	Coumaric acids and derivatives	171.2935479
Triacetate lactone|C02752	125.0243941	-1	[M-H]-	NSYSSMYQPLSPOD-UHFFFAOYSA-N	C6H6O3	CC1=CC(=CC(=O)O1)O	Pyranones and derivatives	119.563427
Triacetate lactone|C02752	147.0063941	-1	[M+Na-2H]-	NSYSSMYQPLSPOD-UHFFFAOYSA-N	C6H6O3	CC1=CC(=CC(=O)O1)O	Pyranones and derivatives	121.5631322
Triacetate lactone|C02752	171.0298941	-1	[M+HCOO]-	NSYSSMYQPLSPOD-UHFFFAOYSA-N	C6H6O3	CC1=CC(=CC(=O)O1)O	Pyranones and derivatives	123.8048972
alpha-Pinene-oxide|C02759	151.1128153	-1	[M-H]-	NQFUSWIGRKFAHK-KEMUHUQJSA-N	C10H16O	CC1([C@H]2C[C@@H]1C3(C(C2)O3)C)C	Bicyclic monoterpenoids	137.1754943
alpha-Pinene-oxide|C02759	173.0948153	-1	[M+Na-2H]-	NQFUSWIGRKFAHK-KEMUHUQJSA-N	C10H16O	CC1([C@H]2C[C@@H]1C3(C(C2)O3)C)C	Bicyclic monoterpenoids	138.0307149
alpha-Pinene-oxide|C02759	197.1183153	-1	[M+HCOO]-	NQFUSWIGRKFAHK-KEMUHUQJSA-N	C10H16O	CC1([C@H]2C[C@@H]1C3(C(C2)O3)C)C	Bicyclic monoterpenoids	139.0411002
2-Hydroxy-3-phenylpropenoate|C02763	163.0400442	-1	[M-H]-	DEDGUGJNLNLJSR-VURMDHGXSA-N	C9H8O3	C1=CC=C(C=C1)/C=C(/C(=O)O)\O	Phenylpyruvic acid derivatives	131.8542936
2-Hydroxy-3-phenylpropenoate|C02763	185.0220442	-1	[M+Na-2H]-	DEDGUGJNLNLJSR-VURMDHGXSA-N	C9H8O3	C1=CC=C(C=C1)/C=C(/C(=O)O)\O	Phenylpyruvic acid derivatives	132.800261
2-Hydroxy-3-phenylpropenoate|C02763	209.0455442	-1	[M+HCOO]-	DEDGUGJNLNLJSR-VURMDHGXSA-N	C9H8O3	C1=CC=C(C=C1)/C=C(/C(=O)O)\O	Phenylpyruvic acid derivatives	133.9108007
1,2-Dihydrosantonin|C02771	247.1339447	-1	[M-H]-	TYHGCPJCCQBRMP-BOCCBSBMSA-N	C15H20O3	C[C@H]1[C@@H]2CC[C@]3(CCC(=O)C(=C3[C@H]2OC1=O)C)C	Eudesmanolides, secoeudesmanolides, and derivatives	165.0852379
1,2-Dihydrosantonin|C02771	269.1159447	-1	[M+Na-2H]-	TYHGCPJCCQBRMP-BOCCBSBMSA-N	C15H20O3	C[C@H]1[C@@H]2CC[C@]3(CCC(=O)C(=C3[C@H]2OC1=O)C)C	Eudesmanolides, secoeudesmanolides, and derivatives	165.0694753
1,2-Dihydrosantonin|C02771	293.1394447	-1	[M+HCOO]-	TYHGCPJCCQBRMP-BOCCBSBMSA-N	C15H20O3	C[C@H]1[C@@H]2CC[C@]3(CCC(=O)C(=C3[C@H]2OC1=O)C)C	Eudesmanolides, secoeudesmanolides, and derivatives	165.1672141
10-Hydroxydecanoic acid|C02774	187.1339447	-1	[M-H]-	YJCJVMMDTBEITC-UHFFFAOYSA-N	C10H20O3	C(CCCCC(=O)O)CCCCO	Medium-chain hydroxy acids and derivatives	146.644879
10-Hydroxydecanoic acid|C02774	209.1159447	-1	[M+Na-2H]-	YJCJVMMDTBEITC-UHFFFAOYSA-N	C10H20O3	C(CCCCC(=O)O)CCCCO	Medium-chain hydroxy acids and derivatives	147.9850274
10-Hydroxydecanoic acid|C02774	233.1394447	-1	[M+HCOO]-	YJCJVMMDTBEITC-UHFFFAOYSA-N	C10H20O3	C(CCCCC(=O)O)CCCCO	Medium-chain hydroxy acids and derivatives	149.5512612
2,3-Dihydroxyindole|C02775	148.0403785	-1	[M-H]-	PGNRLPTYNKQQDY-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(=C(N2)O)O	Hydroxyindoles	126.4943867
2,3-Dihydroxyindole|C02775	170.0223785	-1	[M+Na-2H]-	PGNRLPTYNKQQDY-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(=C(N2)O)O	Hydroxyindoles	127.2970172
2,3-Dihydroxyindole|C02775	194.0458785	-1	[M+HCOO]-	PGNRLPTYNKQQDY-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(=C(N2)O)O	Hydroxyindoles	128.2426382
2,5-Dioxopiperazine|C02777	113.0356275	-1	[M-H]-	BXRNXXXXHLBUKK-UHFFFAOYSA-N	C4H6N2O2	C1C(=O)NCC(=O)N1	Alpha amino acids and derivatives	118.8454804
2,5-Dioxopiperazine|C02777	135.0176275	-1	[M+Na-2H]-	BXRNXXXXHLBUKK-UHFFFAOYSA-N	C4H6N2O2	C1C(=O)NCC(=O)N1	Alpha amino acids and derivatives	121.4265625
2,5-Dioxopiperazine|C02777	159.0411275	-1	[M+HCOO]-	BXRNXXXXHLBUKK-UHFFFAOYSA-N	C4H6N2O2	C1C(=O)NCC(=O)N1	Alpha amino acids and derivatives	124.2910111
2-Acetamidofluorene|C02778	222.0924141	-1	[M-H]-	CZIHNRWJTSTCEX-UHFFFAOYSA-N	C15H13NO	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2	Fluorenes	156.3949158
2-Acetamidofluorene|C02778	244.0744141	-1	[M+Na-2H]-	CZIHNRWJTSTCEX-UHFFFAOYSA-N	C15H13NO	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2	Fluorenes	155.9032829
2-Acetamidofluorene|C02778	268.0979141	-1	[M+HCOO]-	CZIHNRWJTSTCEX-UHFFFAOYSA-N	C15H13NO	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2	Fluorenes	155.4709299
2-Dehydro-D-glucose|C02779	177.0404381	-1	[M-H]-	FYWIDDXZIOQEQU-KAQMDTKVSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O	Hexoses	130.4961883
2-Dehydro-D-glucose|C02779	199.0224381	-1	[M+Na-2H]-	FYWIDDXZIOQEQU-KAQMDTKVSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O	Hexoses	131.45361
2-Dehydro-D-glucose|C02779	223.0459381	-1	[M+HCOO]-	FYWIDDXZIOQEQU-KAQMDTKVSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O	Hexoses	132.574484
2,5-Didehydro-D-gluconate|C02780	191.0197027	-1	[M-H]-	RXMWXENJQAINCC-DMTCNVIQSA-N	C6H8O7	C(C(=O)[C@H]([C@@H](C(=O)C(=O)O)O)O)O	Medium-chain keto acids and derivatives	131.1127115
2,5-Didehydro-D-gluconate|C02780	213.0017027	-1	[M+Na-2H]-	RXMWXENJQAINCC-DMTCNVIQSA-N	C6H8O7	C(C(=O)[C@H]([C@@H](C(=O)C(=O)O)O)O)O	Medium-chain keto acids and derivatives	132.0988276
2,5-Didehydro-D-gluconate|C02780	237.0252027	-1	[M+HCOO]-	RXMWXENJQAINCC-DMTCNVIQSA-N	C6H8O7	C(C(=O)[C@H]([C@@H](C(=O)C(=O)O)O)O)O	Medium-chain keto acids and derivatives	133.2528472
2-Deoxy-D-gluconate|C02782	179.0560882	-1	[M-H]-	PALQXFMLVVWXFD-KODRXGBYSA-N	C6H12O6	C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	133.1510308
2-Deoxy-D-gluconate|C02782	201.0380882	-1	[M+Na-2H]-	PALQXFMLVVWXFD-KODRXGBYSA-N	C6H12O6	C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	134.6161306
2-Deoxy-D-gluconate|C02782	225.0615882	-1	[M+HCOO]-	PALQXFMLVVWXFD-KODRXGBYSA-N	C6H12O6	C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	136.2925294
2-Deoxy-L-arabinose|C02783	133.0506089	-1	[M-H]-	ZVQAVWAHRUNNPG-WISUUJSJSA-N	C5H10O4	C1[C@H]([C@H](CO[C@@H]1O)O)O	Oxanes	123.400972
2-Deoxy-L-arabinose|C02783	155.0326089	-1	[M+Na-2H]-	ZVQAVWAHRUNNPG-WISUUJSJSA-N	C5H10O4	C1[C@H]([C@H](CO[C@@H]1O)O)O	Oxanes	125.4797851
2-Deoxy-L-arabinose|C02783	179.0561089	-1	[M+HCOO]-	ZVQAVWAHRUNNPG-WISUUJSJSA-N	C5H10O4	C1[C@H]([C@H](CO[C@@H]1O)O)O	Oxanes	127.8096532
2-Fluorobenzoyl-CoA|C02784	888.1247022	-1	[M-H]-	JJZDBMQDENLSBH-TYHXJLICSA-N	C28H39FN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4F)O	Acyl CoAs	252.2510435
2-Fluorobenzoyl-CoA|C02784	910.1067022	-1	[M+Na-2H]-	JJZDBMQDENLSBH-TYHXJLICSA-N	C28H39FN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4F)O	Acyl CoAs	256.4567572
2-Fluorobenzoyl-CoA|C02784	934.1302022	-1	[M+HCOO]-	JJZDBMQDENLSBH-TYHXJLICSA-N	C28H39FN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4F)O	Acyl CoAs	261.1092186
3-Hydroxy-vitamin K|C02785	467.3530458	-1	[M-H]-	OOJSROHRRKVBFW-MNBFGQJISA-N	C31H48O3	CC1C(=O)C2=CC=CC=C2C(=O)C1(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O	Vitamin K compounds	220.225766
3-Hydroxy-vitamin K|C02785	489.3350458	-1	[M+Na-2H]-	OOJSROHRRKVBFW-MNBFGQJISA-N	C31H48O3	CC1C(=O)C2=CC=CC=C2C(=O)C1(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O	Vitamin K compounds	223.6162912
3-Hydroxy-vitamin K|C02785	513.3585458	-1	[M+HCOO]-	OOJSROHRRKVBFW-MNBFGQJISA-N	C31H48O3	CC1C(=O)C2=CC=CC=C2C(=O)C1(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O	Vitamin K compounds	227.495851
2-Methylpropanamine|C02787	72.08184944	-1	[M-H]-	KDSNLYIMUZNERS-UHFFFAOYSA-N	C4H11N	CC(C)CN	Monoalkylamines	134.9456488
2-Methylpropanamine|C02787	94.06384944	-1	[M+Na-2H]-	KDSNLYIMUZNERS-UHFFFAOYSA-N	C4H11N	CC(C)CN	Monoalkylamines	140.6411676
2-Methylpropanamine|C02787	118.0873494	-1	[M+HCOO]-	KDSNLYIMUZNERS-UHFFFAOYSA-N	C4H11N	CC(C)CN	Monoalkylamines	146.8939459
3,4-Dichloroaniline|C02791	159.9726046	-1	[M-H]-	SDYWXFYBZPNOFX-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1N)Cl)Cl	Dichlorobenzenes	124.5987113
3,4-Dichloroaniline|C02791	181.9546046	-1	[M+Na-2H]-	SDYWXFYBZPNOFX-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1N)Cl)Cl	Dichlorobenzenes	126.6810185
3,4-Dichloroaniline|C02791	205.9781046	-1	[M+HCOO]-	SDYWXFYBZPNOFX-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1N)Cl)Cl	Dichlorobenzenes	129.0125457
3-Fluorobenzoyl-CoA|C02792	888.1247022	-1	[M-H]-	SHBNFVMHAFFMNY-TYHXJLICSA-N	C28H39FN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)F)O	Acyl CoAs	252.3361905
3-Fluorobenzoyl-CoA|C02792	910.1067022	-1	[M+Na-2H]-	SHBNFVMHAFFMNY-TYHXJLICSA-N	C28H39FN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)F)O	Acyl CoAs	256.5426455
3-Fluorobenzoyl-CoA|C02792	934.1302022	-1	[M+HCOO]-	SHBNFVMHAFFMNY-TYHXJLICSA-N	C28H39FN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)F)O	Acyl CoAs	261.1959059
2-Hydroxy-vitamin K|C02793	467.3530458	-1	[M-H]-	IGFQNNFYQDCUDR-HXAIZWIWSA-N	C31H48O3	C[C@@H](CCC[C@@H](C)CCC/C(=C/CC1C(=O)C2=CC=CC=C2C(=O)C1(C)O)/C)CCCC(C)C	Vitamin K compounds	220.2230752
2-Hydroxy-vitamin K|C02793	489.3350458	-1	[M+Na-2H]-	IGFQNNFYQDCUDR-HXAIZWIWSA-N	C31H48O3	C[C@@H](CCC[C@@H](C)CCC/C(=C/CC1C(=O)C2=CC=CC=C2C(=O)C1(C)O)/C)CCCC(C)C	Vitamin K compounds	223.6163502
2-Hydroxy-vitamin K|C02793	513.3585458	-1	[M+HCOO]-	IGFQNNFYQDCUDR-HXAIZWIWSA-N	C31H48O3	C[C@@H](CCC[C@@H](C)CCC/C(=C/CC1C(=O)C2=CC=CC=C2C(=O)C1(C)O)/C)CCCC(C)C	Vitamin K compounds	227.498935
3-Hydroxykynurenine|C02794	223.072407	-1	[M-H]-	VCKPUUFAIGNJHC-UHFFFAOYSA-N	C10H12N2O4	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	147.3516451
3-Hydroxykynurenine|C02794	245.054407	-1	[M+Na-2H]-	VCKPUUFAIGNJHC-UHFFFAOYSA-N	C10H12N2O4	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	147.6880187
3-Hydroxykynurenine|C02794	269.077907	-1	[M+HCOO]-	VCKPUUFAIGNJHC-UHFFFAOYSA-N	C10H12N2O4	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	148.1553332
3-Methyleneoxindole|C02796	144.0454639	-1	[M-H]-	IGXUUWYVUGBMFT-UHFFFAOYSA-N	C9H7NO	C=C1C2=CC=CC=C2NC1=O	Indolines	127.3713048
3-Methyleneoxindole|C02796	166.0274639	-1	[M+Na-2H]-	IGXUUWYVUGBMFT-UHFFFAOYSA-N	C9H7NO	C=C1C2=CC=CC=C2NC1=O	Indolines	128.1917179
3-Methyleneoxindole|C02796	190.0509639	-1	[M+HCOO]-	IGXUUWYVUGBMFT-UHFFFAOYSA-N	C9H7NO	C=C1C2=CC=CC=C2NC1=O	Indolines	129.1569459
3-Phosphonopyruvate|C02798	166.9750746	-1	[M-H]-	CHDDAVCOAOFSLD-UHFFFAOYSA-N	C3H5O6P	C(C(=O)C(=O)O)P(=O)(O)O	Alpha-keto acids and derivatives	125.6272872
3-Phosphonopyruvate|C02798	188.9570746	-1	[M+Na-2H]-	CHDDAVCOAOFSLD-UHFFFAOYSA-N	C3H5O6P	C(C(=O)C(=O)O)P(=O)(O)O	Alpha-keto acids and derivatives	127.8130911
3-Phosphonopyruvate|C02798	212.9805746	-1	[M+HCOO]-	CHDDAVCOAOFSLD-UHFFFAOYSA-N	C3H5O6P	C(C(=O)C(=O)O)P(=O)(O)O	Alpha-keto acids and derivatives	130.2539649
4,5-Dioxopentanoate|C02800	129.0193087	-1	[M-H]-	YHUFRVYVNKGICT-UHFFFAOYSA-N	C5H6O4	C(CC(=O)O)C(=O)C=O	Gamma-keto acids and derivatives	125.1183195
4,5-Dioxopentanoate|C02800	151.0013087	-1	[M+Na-2H]-	YHUFRVYVNKGICT-UHFFFAOYSA-N	C5H6O4	C(CC(=O)O)C(=O)C=O	Gamma-keto acids and derivatives	127.7037952
4,5-Dioxopentanoate|C02800	175.0248087	-1	[M+HCOO]-	YHUFRVYVNKGICT-UHFFFAOYSA-N	C5H6O4	C(CC(=O)O)C(=O)C=O	Gamma-keto acids and derivatives	130.5829364
4-Aminobutanoyl-CoA|C02801	851.1606732	-1	[M-H]-	HHFBTTVZSVBPFP-CITAKDKDSA-N	C25H43N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCN)O	Acyl CoAs	254.6310306
4-Aminobutanoyl-CoA|C02801	873.1426732	-1	[M+Na-2H]-	HHFBTTVZSVBPFP-CITAKDKDSA-N	C25H43N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCN)O	Acyl CoAs	258.7502866
4-Aminobutanoyl-CoA|C02801	897.1661732	-1	[M+HCOO]-	HHFBTTVZSVBPFP-CITAKDKDSA-N	C25H43N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCN)O	Acyl CoAs	263.3241975
4-Fluorobenzoyl-CoA|C02802	888.1247022	-1	[M-H]-	ORILDBXADZMSHG-TYHXJLICSA-N	C28H39FN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)F)O	Acyl CoAs	252.6299945
4-Fluorobenzoyl-CoA|C02802	910.1067022	-1	[M+Na-2H]-	ORILDBXADZMSHG-TYHXJLICSA-N	C28H39FN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)F)O	Acyl CoAs	256.8507293
4-Fluorobenzoyl-CoA|C02802	934.1302022	-1	[M+HCOO]-	ORILDBXADZMSHG-TYHXJLICSA-N	C28H39FN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)F)O	Acyl CoAs	261.5181092
4-Nitroacetophenone|C02803	164.0352931	-1	[M-H]-	YQYGPGKTNQNXMH-UHFFFAOYSA-N	C8H7NO3	CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]	Alkyl-phenylketones	130.7958689
4-Nitroacetophenone|C02803	186.0172931	-1	[M+Na-2H]-	YQYGPGKTNQNXMH-UHFFFAOYSA-N	C8H7NO3	CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]	Alkyl-phenylketones	131.6829082
4-Nitroacetophenone|C02803	210.0407931	-1	[M+HCOO]-	YQYGPGKTNQNXMH-UHFFFAOYSA-N	C8H7NO3	CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]	Alkyl-phenylketones	132.7260103
5-Hydroxypentanoate|C02804	117.0556943	-1	[M-H]-	PHOJOSOUIAQEDH-UHFFFAOYSA-N	C5H10O3	C(CCO)CC(=O)O	Hydroxy fatty acids	126.7368694
5-Hydroxypentanoate|C02804	139.0376943	-1	[M+Na-2H]-	PHOJOSOUIAQEDH-UHFFFAOYSA-N	C5H10O3	C(CCO)CC(=O)O	Hydroxy fatty acids	129.9205237
5-Hydroxypentanoate|C02804	163.0611943	-1	[M+HCOO]-	PHOJOSOUIAQEDH-UHFFFAOYSA-N	C5H10O3	C(CCO)CC(=O)O	Hydroxy fatty acids	133.4517586
8-Hydroxykaempferol|C02806	301.0353527	-1	[M-H]-	ZDOTZEDNGNPOEW-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavonols	165.9258514
8-Hydroxykaempferol|C02806	323.0173527	-1	[M+Na-2H]-	ZDOTZEDNGNPOEW-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavonols	165.1991799
8-Hydroxykaempferol|C02806	347.0408527	-1	[M+HCOO]-	ZDOTZEDNGNPOEW-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavonols	164.5352985
Acenaphthenequinone|C02807	181.0294795	-1	[M-H]-	AFPRJLBZLPBTPZ-UHFFFAOYSA-N	C12H6O2	C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2	Naphthalenes	137.116553
Acenaphthenequinone|C02807	203.0114795	-1	[M+Na-2H]-	AFPRJLBZLPBTPZ-UHFFFAOYSA-N	C12H6O2	C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2	Naphthalenes	136.7911335
Acenaphthenequinone|C02807	227.0349795	-1	[M+HCOO]-	AFPRJLBZLPBTPZ-UHFFFAOYSA-N	C12H6O2	C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2	Naphthalenes	136.5164164
Acetylblasticidin S|C02808	463.2058808	-1	[M-H]-	KKMQGSAQSNGBOY-GVLGWVKGSA-N	C19H28N8O6	CC(=O)NC(CCN(C)C(=N)N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N	Beta amino acids and derivatives	203.7599615
Acetylblasticidin S|C02808	485.1878808	-1	[M+Na-2H]-	KKMQGSAQSNGBOY-GVLGWVKGSA-N	C19H28N8O6	CC(=O)NC(CCN(C)C(=N)N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N	Beta amino acids and derivatives	204.8323607
Acetylblasticidin S|C02808	509.2113808	-1	[M+HCOO]-	KKMQGSAQSNGBOY-GVLGWVKGSA-N	C19H28N8O6	CC(=O)NC(CCN(C)C(=N)N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N	Beta amino acids and derivatives	206.153028
Albendazole S-oxide|C02809	280.0761125	-1	[M-H]-	VXTGHWHFYNYFFV-UHFFFAOYSA-N	C12H15N3O3S	CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	Benzimidazoles	163.6321541
Albendazole S-oxide|C02809	302.0581125	-1	[M+Na-2H]-	VXTGHWHFYNYFFV-UHFFFAOYSA-N	C12H15N3O3S	CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	Benzimidazoles	163.7426214
Albendazole S-oxide|C02809	326.0816125	-1	[M+HCOO]-	VXTGHWHFYNYFFV-UHFFFAOYSA-N	C12H15N3O3S	CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	Benzimidazoles	163.9741946
Anhydrotetracycline|C02811	425.1354012	-1	[M-H]-	KTTKGQINVKPHLY-DOCRCCHOSA-N	C22H22N2O7	CC1=C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C	Tetracyclines	202.152728
Anhydrotetracycline|C02811	447.1174012	-1	[M+Na-2H]-	KTTKGQINVKPHLY-DOCRCCHOSA-N	C22H22N2O7	CC1=C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C	Tetracyclines	202.5502683
Anhydrotetracycline|C02811	471.1409012	-1	[M+HCOO]-	KTTKGQINVKPHLY-DOCRCCHOSA-N	C22H22N2O7	CC1=C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C	Tetracyclines	203.1387992
Ascorbate 2-sulfate|C02812	254.9816029	-1	[M-H]-	XDBMXUKHMOFBPJ-URVZRBSTSA-N	C6H8O9S	C(C([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O	Butenolides	143.3625582
Ascorbate 2-sulfate|C02812	276.9636029	-1	[M+Na-2H]-	XDBMXUKHMOFBPJ-URVZRBSTSA-N	C6H8O9S	C(C([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O	Butenolides	143.5331614
Ascorbate 2-sulfate|C02812	300.9871029	-1	[M+HCOO]-	XDBMXUKHMOFBPJ-URVZRBSTSA-N	C6H8O9S	C(C([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O	Butenolides	143.8134604
Benzene-1,2,4-triol|C02814	125.0243941	-1	[M-H]-	GGNQRNBDZQJCCN-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C=C1O)O)O	Hydroxyquinols and derivatives	121.1102243
Benzene-1,2,4-triol|C02814	147.0063941	-1	[M+Na-2H]-	GGNQRNBDZQJCCN-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C=C1O)O)O	Hydroxyquinols and derivatives	123.1665656
Benzene-1,2,4-triol|C02814	171.0298941	-1	[M+HCOO]-	GGNQRNBDZQJCCN-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C=C1O)O)O	Hydroxyquinols and derivatives	125.4662458
Chlordecone alcohol|C02817	486.6917915	-1	[M-H]-	MBEIHNKADVMCJM-UHFFFAOYSA-N	C10H2Cl10O	C1(C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O	Monoterpenoids	165.3440672
Chlordecone alcohol|C02817	508.6737915	-1	[M+Na-2H]-	MBEIHNKADVMCJM-UHFFFAOYSA-N	C10H2Cl10O	C1(C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O	Monoterpenoids	164.9441594
Chlordecone alcohol|C02817	532.6972915	-1	[M+HCOO]-	MBEIHNKADVMCJM-UHFFFAOYSA-N	C10H2Cl10O	C1(C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O	Monoterpenoids	164.6340746
Cortisol 21-acetate|C02821	403.212589	-1	[M-H]-	ALEXXDVDDISNDU-JZYPGELDSA-N	C23H32O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	199.1326917
Cortisol 21-acetate|C02821	425.194589	-1	[M+Na-2H]-	ALEXXDVDDISNDU-JZYPGELDSA-N	C23H32O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	200.0356311
Cortisol 21-acetate|C02821	449.218089	-1	[M+HCOO]-	ALEXXDVDDISNDU-JZYPGELDSA-N	C23H32O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	201.1806776
Cortisol 21-sulfate|C02822	441.1588392	-1	[M-H]-	JOVLCJDINAUYJW-OXPLYMOZSA-N	C21H30O8S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O	Sulfated steroids	201.1592667
Cortisol 21-sulfate|C02822	463.1408392	-1	[M+Na-2H]-	JOVLCJDINAUYJW-OXPLYMOZSA-N	C21H30O8S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O	Sulfated steroids	202.1033205
Cortisol 21-sulfate|C02822	487.1643392	-1	[M+HCOO]-	JOVLCJDINAUYJW-OXPLYMOZSA-N	C21H30O8S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O	Sulfated steroids	203.2930714
Cyclohexylsulfamate|C02824	178.0543144	-1	[M-H]-	HCAJEUSONLESMK-UHFFFAOYSA-N	C6H13NO3S	C1CCC(CC1)NS(=O)(=O)O	Cyclamates	133.0013113
Cyclohexylsulfamate|C02824	200.0363144	-1	[M+Na-2H]-	HCAJEUSONLESMK-UHFFFAOYSA-N	C6H13NO3S	C1CCC(CC1)NS(=O)(=O)O	Cyclamates	134.4145118
Cyclohexylsulfamate|C02824	224.0598144	-1	[M+HCOO]-	HCAJEUSONLESMK-UHFFFAOYSA-N	C6H13NO3S	C1CCC(CC1)NS(=O)(=O)O	Cyclamates	136.028782
Cypridina luciferin|C02825	404.2204087	-1	[M-H]-	ZWPWSXGBDMGKKS-ZDUSSCGKSA-N	C22H27N7O	CC[C@H](C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N	Indoles	197.9556403
Cypridina luciferin|C02825	426.2024087	-1	[M+Na-2H]-	ZWPWSXGBDMGKKS-ZDUSSCGKSA-N	C22H27N7O	CC[C@H](C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N	Indoles	198.1921692
Cypridina luciferin|C02825	450.2259087	-1	[M+HCOO]-	ZWPWSXGBDMGKKS-ZDUSSCGKSA-N	C22H27N7O	CC[C@H](C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N	Indoles	198.5999109
D-Phe-Pro-Arg-CH2Cl|C02828	449.2073168	-1	[M-H]-	KWPACVJPAFGBEQ-BRWVUGGUSA-N	C21H31ClN6O3	C1C[C@@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)CCl	Dipeptides	200.1004658
D-Phe-Pro-Arg-CH2Cl|C02828	471.1893168	-1	[M+Na-2H]-	KWPACVJPAFGBEQ-BRWVUGGUSA-N	C21H31ClN6O3	C1C[C@@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)CCl	Dipeptides	201.244237
D-Phe-Pro-Arg-CH2Cl|C02828	495.2128168	-1	[M+HCOO]-	KWPACVJPAFGBEQ-BRWVUGGUSA-N	C21H31ClN6O3	C1C[C@@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)CCl	Dipeptides	202.6455538
Imidazole-4-acetate|C02835	125.0356275	-1	[M-H]-	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	C5H6N2O2	C1=C(NC=N1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	122.0983555
Imidazole-4-acetate|C02835	147.0176275	-1	[M+Na-2H]-	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	C5H6N2O2	C1=C(NC=N1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	124.1771638
Imidazole-4-acetate|C02835	171.0411275	-1	[M+HCOO]-	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	C5H6N2O2	C1=C(NC=N1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	126.5016595
L-Lysine 1,6-lactam|C02837	127.0876631	-1	[M-H]-	BOWUOGIPSRVRSJ-YFKPBYRVSA-N	C6H12N2O	C1CCNC(=O)[C@H](C1)N	Alpha amino acid amides	122.6924698
L-Lysine 1,6-lactam|C02837	149.0696631	-1	[M+Na-2H]-	BOWUOGIPSRVRSJ-YFKPBYRVSA-N	C6H12N2O	C1CCNC(=O)[C@H](C1)N	Alpha amino acid amides	124.7260512
L-Lysine 1,6-lactam|C02837	173.0931631	-1	[M+HCOO]-	BOWUOGIPSRVRSJ-YFKPBYRVSA-N	C6H12N2O	C1CCNC(=O)[C@H](C1)N	Alpha amino acid amides	127.0093963
L-Octanoylcarnitine|C02838	286.2023586	-1	[M-H]-	CXTATJFJDMJMIY-CYBMUJFWSA-N	C15H29NO4	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	178.5837139
L-Octanoylcarnitine|C02838	308.1843586	-1	[M+Na-2H]-	CXTATJFJDMJMIY-CYBMUJFWSA-N	C15H29NO4	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	179.5567607
L-Octanoylcarnitine|C02838	332.2078586	-1	[M+HCOO]-	CXTATJFJDMJMIY-CYBMUJFWSA-N	C15H29NO4	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	180.7129619
Methyl ethyl ketone|C02845	71.05021494	-1	[M-H]-	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	C4H8O	CCC(=O)C	Ketones	133.3492945
Methyl ethyl ketone|C02845	93.03221494	-1	[M+Na-2H]-	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	C4H8O	CCC(=O)C	Ketones	138.9210642
Methyl ethyl ketone|C02845	117.0557149	-1	[M+HCOO]-	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	C4H8O	CCC(=O)C	Ketones	145.0382321
N,N-Dimethylaniline|C02846	120.0818494	-1	[M-H]-	JLTDJTHDQAWBAV-UHFFFAOYSA-N	C8H11N	CN(C)C1=CC=CC=C1	Dialkylarylamines	123.8075922
N,N-Dimethylaniline|C02846	142.0638494	-1	[M+Na-2H]-	JLTDJTHDQAWBAV-UHFFFAOYSA-N	C8H11N	CN(C)C1=CC=CC=C1	Dialkylarylamines	125.9844863
N,N-Dimethylaniline|C02846	166.0873494	-1	[M+HCOO]-	JLTDJTHDQAWBAV-UHFFFAOYSA-N	C8H11N	CN(C)C1=CC=CC=C1	Dialkylarylamines	128.4210312
N-Ethylglycocyamine|C02852	206.1033728	-1	[M-H]-	CTNBESGEKMCKRZ-LXGUWJNJSA-N	C8H17NO5	CCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	Hexoses	144.7669855
N-Ethylglycocyamine|C02852	228.0853728	-1	[M+Na-2H]-	CTNBESGEKMCKRZ-LXGUWJNJSA-N	C8H17NO5	CCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	Hexoses	145.8799828
N-Ethylglycocyamine|C02852	252.1088728	-1	[M+HCOO]-	CTNBESGEKMCKRZ-LXGUWJNJSA-N	C8H17NO5	CCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	Hexoses	147.1868475
N-Furfurylformamide|C02854	124.0403785	-1	[M-H]-	RAZUCHVCRRKTKX-UHFFFAOYSA-N	C6H7NO2	C1=COC(=C1)CNC=O	NA	124.1723534
N-Furfurylformamide|C02854	146.0223785	-1	[M+Na-2H]-	RAZUCHVCRRKTKX-UHFFFAOYSA-N	C6H7NO2	C1=COC(=C1)CNC=O	NA	126.2254251
N-Furfurylformamide|C02854	170.0458785	-1	[M+HCOO]-	RAZUCHVCRRKTKX-UHFFFAOYSA-N	C6H7NO2	C1=COC(=C1)CNC=O	NA	128.5263273
N-Phospho-D-lombricine|C02855	349.0319515	-1	[M-H]-	QOYUHKALUMVCHB-SCSAIBSYSA-N	C6H16N4O9P2	C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)NP(=O)(O)O	L-alpha-amino acids	166.6832919
N-Phospho-D-lombricine|C02855	371.0139515	-1	[M+Na-2H]-	QOYUHKALUMVCHB-SCSAIBSYSA-N	C6H16N4O9P2	C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)NP(=O)(O)O	L-alpha-amino acids	167.0945528
N-Phospho-D-lombricine|C02855	395.0374515	-1	[M+HCOO]-	QOYUHKALUMVCHB-SCSAIBSYSA-N	C6H16N4O9P2	C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)NP(=O)(O)O	L-alpha-amino acids	167.6574642
N3'-Acetylapramycin|C02856	580.2835222	-1	[M-H]-	WPYGZUFJDVMACM-UHFFFAOYSA-N	C23H43N5O12	CC(=O)NC1CC(C(C(C1OC2C(CC3C(O2)C(C(C(O3)OC4C(C(C(C(O4)CO)N)O)O)NC)O)N)O)O)N	NA	224.2121805
N3'-Acetylapramycin|C02856	602.2655222	-1	[M+Na-2H]-	WPYGZUFJDVMACM-UHFFFAOYSA-N	C23H43N5O12	CC(=O)NC1CC(C(C(C1OC2C(CC3C(O2)C(C(C(O3)OC4C(C(C(C(O4)CO)N)O)O)NC)O)N)O)O)N	NA	225.0926719
N3'-Acetylapramycin|C02856	626.2890222	-1	[M+HCOO]-	WPYGZUFJDVMACM-UHFFFAOYSA-N	C23H43N5O12	CC(=O)NC1CC(C(C(C1OC2C(CC3C(O2)C(C(C(O3)OC4C(C(C(C(O4)CO)N)O)O)NC)O)N)O)O)N	NA	226.2266008
O-Butanoylcarnitine|C02862	230.1397583	-1	[M-H]-	QWYFHHGCZUCMBN-UHFFFAOYSA-N	C11H21NO4	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	160.9170533
O-Butanoylcarnitine|C02862	252.1217583	-1	[M+Na-2H]-	QWYFHHGCZUCMBN-UHFFFAOYSA-N	C11H21NO4	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	161.991214
O-Butanoylcarnitine|C02862	276.1452583	-1	[M+HCOO]-	QWYFHHGCZUCMBN-UHFFFAOYSA-N	C11H21NO4	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	163.2363951
O-Demethylpuromycin|C02864	456.2000672	-1	[M-H]-	NVZJDPXVSWFFJJ-YXDKPKCJSA-N	C21H27N7O5	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O	Purine 3'-deoxyribonucleosides	202.3950434
O-Demethylpuromycin|C02864	478.1820672	-1	[M+Na-2H]-	NVZJDPXVSWFFJJ-YXDKPKCJSA-N	C21H27N7O5	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O	Purine 3'-deoxyribonucleosides	203.2513299
O-Demethylpuromycin|C02864	502.2055672	-1	[M+HCOO]-	NVZJDPXVSWFFJJ-YXDKPKCJSA-N	C21H27N7O5	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O	Purine 3'-deoxyribonucleosides	204.3391217
Lecanoric acid|C02868	317.0666529	-1	[M-H]-	HEMSJKZDHNSSEW-UHFFFAOYSA-N	C16H14O7	CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O	Depsides and depsidones	173.2150826
Lecanoric acid|C02868	339.0486529	-1	[M+Na-2H]-	HEMSJKZDHNSSEW-UHFFFAOYSA-N	C16H14O7	CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O	Depsides and depsidones	172.7233083
Lecanoric acid|C02868	363.0721529	-1	[M+HCOO]-	HEMSJKZDHNSSEW-UHFFFAOYSA-N	C16H14O7	CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O	Depsides and depsidones	172.3081561
Propanoyl phosphate|C02876	152.99581	-1	[M-H]-	FMNMEQSRDWIBFO-UHFFFAOYSA-N	C3H7O5P	CCC(=O)OP(=O)(O)O	Acyl monophosphates	128.3692359
Propanoyl phosphate|C02876	174.97781	-1	[M+Na-2H]-	FMNMEQSRDWIBFO-UHFFFAOYSA-N	C3H7O5P	CCC(=O)OP(=O)(O)O	Acyl monophosphates	131.1343384
Propanoyl phosphate|C02876	199.00131	-1	[M+HCOO]-	FMNMEQSRDWIBFO-UHFFFAOYSA-N	C3H7O5P	CCC(=O)OP(=O)(O)O	Acyl monophosphates	134.2055825
Protoaphin aglucone|C02879	563.1558619	-1	[M-H]-	KLZOEWZFKUESNU-UYFDZFGUSA-N	C30H28O11	C[C@@H]1[C@H](C2=C([C@H](O1)C)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5[C@@H]([C@H](O[C@@H](C5=C(C6=C(C=C(C=C64)O)O)O)C)C)O)O)O)O	Arylnaphthalene lignans	228.7364799
Protoaphin aglucone|C02879	585.1378619	-1	[M+Na-2H]-	KLZOEWZFKUESNU-UYFDZFGUSA-N	C30H28O11	C[C@@H]1[C@H](C2=C([C@H](O1)C)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5[C@@H]([C@H](O[C@@H](C5=C(C6=C(C=C(C=C64)O)O)O)C)C)O)O)O)O	Arylnaphthalene lignans	230.2399007
Protoaphin aglucone|C02879	609.1613619	-1	[M+HCOO]-	KLZOEWZFKUESNU-UYFDZFGUSA-N	C30H28O11	C[C@@H]1[C@H](C2=C([C@H](O1)C)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5[C@@H]([C@H](O[C@@H](C5=C(C6=C(C=C(C=C64)O)O)O)C)C)O)O)O)O	Arylnaphthalene lignans	232.0381307
Protochlorophyllide|C02880	611.2150121	-1	[M-H]-	QBPCOMNNISRCTC-JSSVAETHSA-L	C35H32MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	243.7354928
Protochlorophyllide|C02880	633.1970121	-1	[M+Na-2H]-	QBPCOMNNISRCTC-JSSVAETHSA-L	C35H32MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	246.3859874
Protochlorophyllide|C02880	657.2205121	-1	[M+HCOO]-	QBPCOMNNISRCTC-JSSVAETHSA-L	C35H32MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	249.4337724
Ribose triphosphate|C02884	388.9445151	-1	[M-H]-	ZJJBHGDNOZLBIL-TXICZTDVSA-N	C5H13O14P3	C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	164.9659384
Ribose triphosphate|C02884	410.9265151	-1	[M+Na-2H]-	ZJJBHGDNOZLBIL-TXICZTDVSA-N	C5H13O14P3	C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	165.0227134
Ribose triphosphate|C02884	434.9500151	-1	[M+HCOO]-	ZJJBHGDNOZLBIL-TXICZTDVSA-N	C5H13O14P3	C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	165.2062362
S-Hexyl-glutathione|C02886	390.1704069	-1	[M-H]-	HXJDWCWJDCOHDG-RYUDHWBXSA-N	C16H29N3O6S	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	188.2546131
S-Hexyl-glutathione|C02886	412.1524069	-1	[M+Na-2H]-	HXJDWCWJDCOHDG-RYUDHWBXSA-N	C16H29N3O6S	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	188.9745696
S-Hexyl-glutathione|C02886	436.1759069	-1	[M+HCOO]-	HXJDWCWJDCOHDG-RYUDHWBXSA-N	C16H29N3O6S	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	189.9036354
Sinapoyl malate|C02887	339.0721322	-1	[M-H]-	DUDGAPSRYCQPBG-UFFNRZRYSA-N	C15H16O9	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O	Coumaric acids and derivatives	175.5834671
Sinapoyl malate|C02887	361.0541322	-1	[M+Na-2H]-	DUDGAPSRYCQPBG-UFFNRZRYSA-N	C15H16O9	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O	Coumaric acids and derivatives	175.7333876
Sinapoyl malate|C02887	385.0776322	-1	[M+HCOO]-	DUDGAPSRYCQPBG-UFFNRZRYSA-N	C15H16O9	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O	Coumaric acids and derivatives	176.0271171
Sorbose 1-phosphate|C02888	259.0224187	-1	[M-H]-	ZKLLSNQJRLJIGT-OTWZMJIISA-N	C6H13O9P	C([C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	146.8651558
Sorbose 1-phosphate|C02888	281.0044187	-1	[M+Na-2H]-	ZKLLSNQJRLJIGT-OTWZMJIISA-N	C6H13O9P	C([C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	147.4302273
Sorbose 1-phosphate|C02888	305.0279187	-1	[M+HCOO]-	ZKLLSNQJRLJIGT-OTWZMJIISA-N	C6H13O9P	C([C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	148.1444236
Tetrahydropalmatine|C02890	354.1710585	-1	[M-H]-	AEQDJSLRWYMAQI-KRWDZBQOSA-N	C21H25NO4	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC	Protoberberine alkaloids and derivatives	193.4076456
Tetrahydropalmatine|C02890	376.1530585	-1	[M+Na-2H]-	AEQDJSLRWYMAQI-KRWDZBQOSA-N	C21H25NO4	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC	Protoberberine alkaloids and derivatives	193.407177
Tetrahydropalmatine|C02890	400.1765585	-1	[M+HCOO]-	AEQDJSLRWYMAQI-KRWDZBQOSA-N	C21H25NO4	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC	Protoberberine alkaloids and derivatives	193.5567079
Thiamine acetic acid|C02892	278.0842718	-1	[M-H]-	QNGQHEBFAUOYHC-UHFFFAOYSA-O	C12H15N4O2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O	Thiamines	165.2625087
Thiamine acetic acid|C02892	300.0662718	-1	[M+Na-2H]-	QNGQHEBFAUOYHC-UHFFFAOYSA-O	C12H15N4O2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O	Thiamines	165.3727031
Thiamine acetic acid|C02892	324.0897718	-1	[M+HCOO]-	QNGQHEBFAUOYHC-UHFFFAOYSA-O	C12H15N4O2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O	Thiamines	165.6061103
Unsaturated alcohol|C02893	99.0815151	-1	[M-H]-	ACIAHEMYLLBZOI-ZZXKWVIFSA-N	C6H12O	CC/C(=C\C)/CO	Primary alcohols	128.2668324
Unsaturated alcohol|C02893	121.0635151	-1	[M+Na-2H]-	ACIAHEMYLLBZOI-ZZXKWVIFSA-N	C6H12O	CC/C(=C\C)/CO	Primary alcohols	132.202097
Unsaturated alcohol|C02893	145.0870151	-1	[M+HCOO]-	ACIAHEMYLLBZOI-ZZXKWVIFSA-N	C6H12O	CC/C(=C\C)/CO	Primary alcohols	136.5494876
Watasenia luciferin|C02894	582.0646214	-1	[M-H]-	PTGHKNQEZNRQKY-UHFFFAOYSA-N	C26H21N3O9S2	C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)OS(=O)(=O)O)CC5=CC=C(C=C5)OS(=O)(=O)O	Phenylsulfates	209.4627658
Watasenia luciferin|C02894	604.0466214	-1	[M+Na-2H]-	PTGHKNQEZNRQKY-UHFFFAOYSA-N	C26H21N3O9S2	C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)OS(=O)(=O)O)CC5=CC=C(C=C5)OS(=O)(=O)O	Phenylsulfates	209.911625
Watasenia luciferin|C02894	628.0701214	-1	[M+HCOO]-	PTGHKNQEZNRQKY-UHFFFAOYSA-N	C26H21N3O9S2	C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)OS(=O)(=O)O)CC5=CC=C(C=C5)OS(=O)(=O)O	Phenylsulfates	210.5611677
beta-Cyclopiazonate|C02899	337.1557427	-1	[M-H]-	MVUXMIXDFMUPLL-INIZCTEOSA-N	C20H22N2O3	CC(=CCC1=C2C(=CC=C1)NC=C2C[C@H]3C(=C(C(=O)N3)C(=O)C)O)C	3-alkylindoles	187.9804484
beta-Cyclopiazonate|C02899	359.1377427	-1	[M+Na-2H]-	MVUXMIXDFMUPLL-INIZCTEOSA-N	C20H22N2O3	CC(=CCC1=C2C(=CC=C1)NC=C2C[C@H]3C(=C(C(=O)N3)C(=O)C)O)C	3-alkylindoles	188.1207528
beta-Cyclopiazonate|C02899	383.1612427	-1	[M+HCOO]-	MVUXMIXDFMUPLL-INIZCTEOSA-N	C20H22N2O3	CC(=CCC1=C2C(=CC=C1)NC=C2C[C@H]3C(=C(C(=O)N3)C(=O)C)O)C	3-alkylindoles	188.4245881
p-Menthane-3,8-diol|C02904	171.13903	-1	[M-H]-	LMXFTMYMHGYJEI-IWSPIJDZSA-N	C10H20O2	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O	Menthane monoterpenoids	143.4743638
p-Menthane-3,8-diol|C02904	193.12103	-1	[M+Na-2H]-	LMXFTMYMHGYJEI-IWSPIJDZSA-N	C10H20O2	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O	Menthane monoterpenoids	144.9480026
p-Menthane-3,8-diol|C02904	217.14453	-1	[M+HCOO]-	LMXFTMYMHGYJEI-IWSPIJDZSA-N	C10H20O2	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O	Menthane monoterpenoids	146.64533
Dihydromyricetin|C02906	319.0459174	-1	[M-H]-	KJXSIXMJHKAJOD-LSDHHAIUSA-N	C15H12O8	C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O	Epigallocatechins	170.6027866
Dihydromyricetin|C02906	341.0279174	-1	[M+Na-2H]-	KJXSIXMJHKAJOD-LSDHHAIUSA-N	C15H12O8	C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O	Epigallocatechins	170.1149011
Dihydromyricetin|C02906	365.0514174	-1	[M+HCOO]-	KJXSIXMJHKAJOD-LSDHHAIUSA-N	C15H12O8	C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O	Epigallocatechins	169.7158536
(2-Naphthyl)methanol|C02909	157.065865	-1	[M-H]-	MFGWMAAZYZSWMY-UHFFFAOYSA-N	C11H10O	C1=CC=C2C=C(C=CC2=C1)CO	Naphthalenes	134.427731
(2-Naphthyl)methanol|C02909	179.047865	-1	[M+Na-2H]-	MFGWMAAZYZSWMY-UHFFFAOYSA-N	C11H10O	C1=CC=C2C=C(C=CC2=C1)CO	Naphthalenes	134.9771759
(2-Naphthyl)methanol|C02909	203.071365	-1	[M+HCOO]-	MFGWMAAZYZSWMY-UHFFFAOYSA-N	C11H10O	C1=CC=C2C=C(C=CC2=C1)CO	Naphthalenes	135.6575303
(S)-2-O-Sulfolactate|C02914	168.981209	-1	[M-H]-	CSRZVBCXQYEYKY-REOHCLBHSA-N	C3H6O6S	C[C@@H](C(=O)O)OS(=O)(=O)O	Sulfuric acid monoesters	127.7837501
(S)-2-O-Sulfolactate|C02914	190.963209	-1	[M+Na-2H]-	CSRZVBCXQYEYKY-REOHCLBHSA-N	C3H6O6S	C[C@@H](C(=O)O)OS(=O)(=O)O	Sulfuric acid monoesters	130.0662203
(S)-2-O-Sulfolactate|C02914	214.986709	-1	[M+HCOO]-	CSRZVBCXQYEYKY-REOHCLBHSA-N	C3H6O6S	C[C@@H](C(=O)O)OS(=O)(=O)O	Sulfuric acid monoesters	132.6137859
(S)-cis-N-Methylcanadine|C02915	353.1632334	-1	[M-H]-	IPABSWBNWMXCHM-LBOXEOMUSA-N	C21H24NO4	C[N+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4	Protoberberine alkaloids and derivatives	194.2011227
(S)-cis-N-Methylcanadine|C02915	375.1452334	-1	[M+Na-2H]-	IPABSWBNWMXCHM-LBOXEOMUSA-N	C21H24NO4	C[N+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4	Protoberberine alkaloids and derivatives	194.6393987
(S)-cis-N-Methylcanadine|C02915	399.1687334	-1	[M+HCOO]-	IPABSWBNWMXCHM-LBOXEOMUSA-N	C21H24NO4	C[N+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4	Protoberberine alkaloids and derivatives	195.2226374
(S)-Norlaudanosoline|C02916	286.1084582	-1	[M-H]-	ABXZOXDTHTTZJW-LBPRGKRZSA-N	C16H17NO4	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O	Benzylisoquinolines	170.4342253
(S)-Norlaudanosoline|C02916	308.0904582	-1	[M+Na-2H]-	ABXZOXDTHTTZJW-LBPRGKRZSA-N	C16H17NO4	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O	Benzylisoquinolines	170.087502
(S)-Norlaudanosoline|C02916	332.1139582	-1	[M+HCOO]-	ABXZOXDTHTTZJW-LBPRGKRZSA-N	C16H17NO4	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O	Benzylisoquinolines	169.8389752
1-Methylnicotinamide|C02918	136.064188	-1	[M-H]-	LDHMAVIPBRSVRG-UHFFFAOYSA-O	C7H9N2O	C[N+]1=CC=CC(=C1)C(=O)N	Nicotinamides	127.0403566
1-Methylnicotinamide|C02918	158.046188	-1	[M+Na-2H]-	LDHMAVIPBRSVRG-UHFFFAOYSA-O	C7H9N2O	C[N+]1=CC=CC(=C1)C(=O)N	Nicotinamides	128.7126442
1-Methylnicotinamide|C02918	182.069688	-1	[M+HCOO]-	LDHMAVIPBRSVRG-UHFFFAOYSA-O	C7H9N2O	C[N+]1=CC=CC(=C1)C(=O)N	Nicotinamides	130.6029771
4-O-beta-D-Glucosyl-sinapate|C02919	385.1139971	-1	[M-H]-	KKLWTTVTWMTNBP-KYXYLJOWSA-N	C17H22O10	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O	Phenolic glycosides	186.3413523
4-O-beta-D-Glucosyl-sinapate|C02919	407.0959971	-1	[M+Na-2H]-	KKLWTTVTWMTNBP-KYXYLJOWSA-N	C17H22O10	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O	Phenolic glycosides	186.7394186
4-O-beta-D-Glucosyl-sinapate|C02919	431.1194971	-1	[M+HCOO]-	KKLWTTVTWMTNBP-KYXYLJOWSA-N	C17H22O10	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O	Phenolic glycosides	187.3153131
2'-Hydroxyformononetin|C02920	283.0611736	-1	[M-H]-	XKHHKXCBFHUOHM-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylisoflavones	166.8210396
2'-Hydroxyformononetin|C02920	305.0431736	-1	[M+Na-2H]-	XKHHKXCBFHUOHM-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylisoflavones	166.1157864
2'-Hydroxyformononetin|C02920	329.0666736	-1	[M+HCOO]-	XKHHKXCBFHUOHM-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylisoflavones	165.473571
2'-Hydroxyisoflavone|C02921	237.0556943	-1	[M-H]-	SZYDLZMCCKYZBP-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C(=C1)C2=COC3=CC=CC=C3C2=O)O	NA	154.4813666
2'-Hydroxyisoflavone|C02921	259.0376943	-1	[M+Na-2H]-	SZYDLZMCCKYZBP-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C(=C1)C2=COC3=CC=CC=C3C2=O)O	NA	153.6774959
2'-Hydroxyisoflavone|C02921	283.0611943	-1	[M+HCOO]-	SZYDLZMCCKYZBP-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C(=C1)C2=COC3=CC=CC=C3C2=O)O	NA	152.9123542
2'-O-Methyllicodione|C02922	285.0768237	-1	[M-H]-	DMOSJPZKOKLUKK-UHFFFAOYSA-N	C16H14O5	COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O	Retro-dihydrochalcones	167.1390107
2'-O-Methyllicodione|C02922	307.0588237	-1	[M+Na-2H]-	DMOSJPZKOKLUKK-UHFFFAOYSA-N	C16H14O5	COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O	Retro-dihydrochalcones	166.8506179
2'-O-Methyllicodione|C02922	331.0823237	-1	[M+HCOO]-	DMOSJPZKOKLUKK-UHFFFAOYSA-N	C16H14O5	COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O	Retro-dihydrochalcones	166.6666166
2,3-Dihydroxytoluene|C02923	123.0451296	-1	[M-H]-	PGSWEKYNAOWQDF-UHFFFAOYSA-N	C7H8O2	CC1=C(C(=CC=C1)O)O	Catechols	120.2453986
2,3-Dihydroxytoluene|C02923	145.0271296	-1	[M+Na-2H]-	PGSWEKYNAOWQDF-UHFFFAOYSA-N	C7H8O2	CC1=C(C(=CC=C1)O)O	Catechols	122.3013141
2,3-Dihydroxytoluene|C02923	169.0506296	-1	[M+HCOO]-	PGSWEKYNAOWQDF-UHFFFAOYSA-N	C7H8O2	CC1=C(C(=CC=C1)O)O	Catechols	124.6036462
Dimercaprol|C02924	122.9943569	-1	[M-H]-	WQABCVAJNWAXTE-UHFFFAOYSA-N	C3H8OS2	C(C(CS)S)O	Alkylthiols	139.6752163
Dimercaprol|C02924	144.9763569	-1	[M+Na-2H]-	WQABCVAJNWAXTE-UHFFFAOYSA-N	C3H8OS2	C(C(CS)S)O	Alkylthiols	144.4263713
Dimercaprol|C02924	168.9998569	-1	[M+HCOO]-	WQABCVAJNWAXTE-UHFFFAOYSA-N	C3H8OS2	C(C(CS)S)O	Alkylthiols	149.6531009
Homoserine lactone|C02926	100.0403785	-1	[M-H]-	QJPWUUJVYOJNMH-UHFFFAOYSA-N	C4H7NO2	C1COC(=O)C1N	Alpha amino acid esters	116.6458705
Homoserine lactone|C02926	122.0223785	-1	[M+Na-2H]-	QJPWUUJVYOJNMH-UHFFFAOYSA-N	C4H7NO2	C1COC(=O)C1N	Alpha amino acid esters	119.7434048
Homoserine lactone|C02926	146.0458785	-1	[M+HCOO]-	QJPWUUJVYOJNMH-UHFFFAOYSA-N	C4H7NO2	C1COC(=O)C1N	Alpha amino acid esters	123.1704694
2-Caffeoylisocitrate|C02927	353.0513968	-1	[M-H]-	KYSQDMNDMYECNZ-DUXPYHPUSA-N	C15H14O10	C1=CC(=C(C=C1/C=C/C(=O)OC(C(CC(=O)O)C(=O)O)C(=O)O)O)O	Tetracarboxylic acids and derivatives	175.0735007
2-Caffeoylisocitrate|C02927	375.0333968	-1	[M+Na-2H]-	KYSQDMNDMYECNZ-DUXPYHPUSA-N	C15H14O10	C1=CC(=C(C=C1/C=C/C(=O)OC(C(CC(=O)O)C(=O)O)C(=O)O)O)O	Tetracarboxylic acids and derivatives	175.0863975
2-Caffeoylisocitrate|C02927	399.0568968	-1	[M+HCOO]-	KYSQDMNDMYECNZ-DUXPYHPUSA-N	C15H14O10	C1=CC(=C(C=C1/C=C/C(=O)OC(C(CC(=O)O)C(=O)O)C(=O)O)O)O	Tetracarboxylic acids and derivatives	175.2324913
2-Dehydro-D-xylonate|C02928	163.024788	-1	[M-H]-	NKOHBIIOWAKHMF-GBXIJSLDSA-N	C5H8O6	C([C@H]([C@@H](C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	126.5645251
2-Dehydro-D-xylonate|C02928	185.006788	-1	[M+Na-2H]-	NKOHBIIOWAKHMF-GBXIJSLDSA-N	C5H8O6	C([C@H]([C@@H](C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	128.2802143
2-Dehydro-D-xylonate|C02928	209.030288	-1	[M+HCOO]-	NKOHBIIOWAKHMF-GBXIJSLDSA-N	C5H8O6	C([C@H]([C@@H](C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	130.2190606
2-Methyleneglutarate|C02930	143.0349588	-1	[M-H]-	CWNNYYIZGGDCHS-UHFFFAOYSA-N	C6H8O4	C=C(CCC(=O)O)C(=O)O	Branched fatty acids	127.7389442
2-Methyleneglutarate|C02930	165.0169588	-1	[M+Na-2H]-	CWNNYYIZGGDCHS-UHFFFAOYSA-N	C6H8O4	C=C(CCC(=O)O)C(=O)O	Branched fatty acids	129.9458918
2-Methyleneglutarate|C02930	189.0404588	-1	[M+HCOO]-	CWNNYYIZGGDCHS-UHFFFAOYSA-N	C6H8O4	C=C(CCC(=O)O)C(=O)O	Branched fatty acids	132.4176686
3,4-Dihydroxypyridine|C02932	110.0247284	-1	[M-H]-	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC=C(C1=O)O	Hydroxypyridines	117.5854559
3,4-Dihydroxypyridine|C02932	132.0067284	-1	[M+Na-2H]-	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC=C(C1=O)O	Hydroxypyridines	120.0536178
3,4-Dihydroxypyridine|C02932	156.0302284	-1	[M+HCOO]-	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC=C(C1=O)O	Hydroxypyridines	122.7992345
3,5-Dichlorocatechol|C02933	176.9515348	-1	[M-H]-	XSXYVLIPQMXCBV-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)O)Cl	4-chlorocatechols	124.8391337
3,5-Dichlorocatechol|C02933	198.9335348	-1	[M+Na-2H]-	XSXYVLIPQMXCBV-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)O)Cl	4-chlorocatechols	126.4691964
3,5-Dichlorocatechol|C02933	222.9570348	-1	[M+HCOO]-	XSXYVLIPQMXCBV-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)O)Cl	4-chlorocatechols	128.3102624
3-Dehydrosphinganine|C02934	298.2751297	-1	[M-H]-	KBUNOSOGGAARKZ-KRWDZBQOSA-N	C18H37NO2	CCCCCCCCCCCCCCCC(=O)[C@H](CO)N	Beta-hydroxy ketones	180.7124414
3-Dehydrosphinganine|C02934	320.2571297	-1	[M+Na-2H]-	KBUNOSOGGAARKZ-KRWDZBQOSA-N	C18H37NO2	CCCCCCCCCCCCCCCC(=O)[C@H](CO)N	Beta-hydroxy ketones	181.8191724
3-Dehydrosphinganine|C02934	344.2806297	-1	[M+HCOO]-	KBUNOSOGGAARKZ-KRWDZBQOSA-N	C18H37NO2	CCCCCCCCCCCCCCCC(=O)[C@H](CO)N	Beta-hydroxy ketones	183.1913764
Indole-3-acetaldehyde oxime|C02937	173.072013	-1	[M-H]-	ZLIGRGHTISHYNH-WUXMJOGZSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)C/C=N/O	3-alkylindoles	138.8652931
Indole-3-acetaldehyde oxime|C02937	195.054013	-1	[M+Na-2H]-	ZLIGRGHTISHYNH-WUXMJOGZSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)C/C=N/O	3-alkylindoles	139.2426636
Indole-3-acetaldehyde oxime|C02937	219.077513	-1	[M+HCOO]-	ZLIGRGHTISHYNH-WUXMJOGZSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)C/C=N/O	3-alkylindoles	139.7403806
3-Indoleacetonitrile|C02938	155.0614483	-1	[M-H]-	DMCPFOBLJMLSNX-UHFFFAOYSA-N	C10H8N2	C1=CC=C2C(=C1)C(=CN2)CC#N	3-alkylindoles	133.2267307
3-Indoleacetonitrile|C02938	177.0434483	-1	[M+Na-2H]-	DMCPFOBLJMLSNX-UHFFFAOYSA-N	C10H8N2	C1=CC=C2C(=C1)C(=CN2)CC#N	3-alkylindoles	133.729422
3-Indoleacetonitrile|C02938	201.0669483	-1	[M+HCOO]-	DMCPFOBLJMLSNX-UHFFFAOYSA-N	C10H8N2	C1=CC=C2C(=C1)C(=CN2)CC#N	3-alkylindoles	134.3571081
3-Methylbutanoyl-CoA|C02939	850.1654242	-1	[M-H]-	UYVZIWWBJMYRCD-ZMHDXICWSA-N	C26H44N7O17P3S	CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	253.3202287
3-Methylbutanoyl-CoA|C02939	872.1474242	-1	[M+Na-2H]-	UYVZIWWBJMYRCD-ZMHDXICWSA-N	C26H44N7O17P3S	CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	257.6782904
3-Methylbutanoyl-CoA|C02939	896.1709242	-1	[M+HCOO]-	UYVZIWWBJMYRCD-ZMHDXICWSA-N	C26H44N7O17P3S	CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	262.5072648
3-Oxo-Delta1-steroid|C02941	271.2067157	-1	[M-H]-	LYQLGOGKDQKQAX-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4CC(=O)C=CC4(C3CC2)C	Androgens and derivatives	176.6296035
3-Oxo-Delta1-steroid|C02941	293.1887157	-1	[M+Na-2H]-	LYQLGOGKDQKQAX-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4CC(=O)C=CC4(C3CC2)C	Androgens and derivatives	176.6722103
3-Oxo-Delta1-steroid|C02941	317.2122157	-1	[M+HCOO]-	LYQLGOGKDQKQAX-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4CC(=O)C=CC4(C3CC2)C	Androgens and derivatives	176.8507308
3-Oxoglycyrrhetinate|C02943	467.3166602	-1	[M-H]-	QGWDYPREORDRIT-LPXJIFNVSA-N	C30H44O4	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)O	Triterpenoids	215.4903357
3-Oxoglycyrrhetinate|C02943	489.2986602	-1	[M+Na-2H]-	QGWDYPREORDRIT-LPXJIFNVSA-N	C30H44O4	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)O	Triterpenoids	217.3834588
3-Oxoglycyrrhetinate|C02943	513.3221602	-1	[M+HCOO]-	QGWDYPREORDRIT-LPXJIFNVSA-N	C30H44O4	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)O	Triterpenoids	219.6155634
3-cis-Dodecenoyl-CoA|C02944	946.2593247	-1	[M-H]-	XEMIVMKTVGRFTD-REDSNERGSA-N	C33H56N7O17P3S	CCCCCCCC/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-enoyl CoAs	282.1383151
3-cis-Dodecenoyl-CoA|C02944	968.2413247	-1	[M+Na-2H]-	XEMIVMKTVGRFTD-REDSNERGSA-N	C33H56N7O17P3S	CCCCCCCC/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-enoyl CoAs	287.7552065
3-cis-Dodecenoyl-CoA|C02944	992.2648247	-1	[M+HCOO]-	XEMIVMKTVGRFTD-REDSNERGSA-N	C33H56N7O17P3S	CCCCCCCC/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-enoyl CoAs	293.9080761
3beta-Hydroxysteroid|C02945	275.2380159	-1	[M-H]-	DJTOLSNIKJIDFF-WUPSSNNBSA-N	C19H32O	CC12CCCC1C3CCC4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	177.3023621
3beta-Hydroxysteroid|C02945	297.2200159	-1	[M+Na-2H]-	DJTOLSNIKJIDFF-WUPSSNNBSA-N	C19H32O	CC12CCCC1C3CCC4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	177.5501733
3beta-Hydroxysteroid|C02945	321.2435159	-1	[M+HCOO]-	DJTOLSNIKJIDFF-WUPSSNNBSA-N	C19H32O	CC12CCCC1C3CCC4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	177.9558749
4-Acetamidobutanoate|C02946	144.0665933	-1	[M-H]-	UZTFMUBKZQVKLK-UHFFFAOYSA-N	C6H11NO3	CC(=O)NCCCC(=O)O	Gamma amino acids and derivatives	131.226727
4-Acetamidobutanoate|C02946	166.0485933	-1	[M+Na-2H]-	UZTFMUBKZQVKLK-UHFFFAOYSA-N	C6H11NO3	CC(=O)NCCCC(=O)O	Gamma amino acids and derivatives	133.547821
4-Acetamidobutanoate|C02946	190.0720933	-1	[M+HCOO]-	UZTFMUBKZQVKLK-UHFFFAOYSA-N	C6H11NO3	CC(=O)NCCCC(=O)O	Gamma amino acids and derivatives	136.1462355
4-Coumaroylshikimate|C02947	319.082303	-1	[M-H]-	GVECSFFLZYNEBO-PDXJTRCTSA-N	C16H16O7	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O	Coumaric acid esters	172.6695434
4-Coumaroylshikimate|C02947	341.064303	-1	[M+Na-2H]-	GVECSFFLZYNEBO-PDXJTRCTSA-N	C16H16O7	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O	Coumaric acid esters	172.5589241
4-Coumaroylshikimate|C02947	365.087803	-1	[M+HCOO]-	GVECSFFLZYNEBO-PDXJTRCTSA-N	C16H16O7	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O	Coumaric acid esters	172.5672533
4-Hydroxyhexan-3-one|C02948	115.0764297	-1	[M-H]-	SKCYVGUCBRYGTE-UHFFFAOYSA-N	C6H12O2	CCC(C(=O)CC)O	Acyloins	128.6808287
4-Hydroxyhexan-3-one|C02948	137.0584297	-1	[M+Na-2H]-	SKCYVGUCBRYGTE-UHFFFAOYSA-N	C6H12O2	CCC(C(=O)CC)O	Acyloins	131.9223622
4-Hydroxyhexan-3-one|C02948	161.0819297	-1	[M+HCOO]-	SKCYVGUCBRYGTE-UHFFFAOYSA-N	C6H12O2	CCC(C(=O)CC)O	Acyloins	135.5203191
4-Hydroxybenzoyl-CoA|C02949	886.1290387	-1	[M-H]-	LTVXPVBFJBTNIJ-TYHXJLICSA-N	C28H40N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O	Acyl CoAs	253.2261771
4-Hydroxybenzoyl-CoA|C02949	908.1110387	-1	[M+Na-2H]-	LTVXPVBFJBTNIJ-TYHXJLICSA-N	C28H40N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O	Acyl CoAs	257.4815164
4-Hydroxybenzoyl-CoA|C02949	932.1345387	-1	[M+HCOO]-	LTVXPVBFJBTNIJ-TYHXJLICSA-N	C28H40N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O	Acyl CoAs	262.1868427
5-Hydroxyxanthotoxin|C02951	231.0298734	-1	[M-H]-	XPFCGZWOHNGDSP-UHFFFAOYSA-N	C12H8O5	COC1=C2C(=C(C3=C1OC(=O)C=C3)O)C=CO2	8-methoxypsoralens	149.5812469
5-Hydroxyxanthotoxin|C02951	253.0118734	-1	[M+Na-2H]-	XPFCGZWOHNGDSP-UHFFFAOYSA-N	C12H8O5	COC1=C2C(=C(C3=C1OC(=O)C=C3)O)C=CO2	8-methoxypsoralens	149.009903
5-Hydroxyxanthotoxin|C02951	277.0353734	-1	[M+HCOO]-	XPFCGZWOHNGDSP-UHFFFAOYSA-N	C12H8O5	COC1=C2C(=C(C3=C1OC(=O)C=C3)O)C=CO2	8-methoxypsoralens	148.4874513
5-Oxo-1,2-campholide|C02952	181.0869944	-1	[M-H]-	UDJVKSCOEHSXBZ-UHFFFAOYSA-N	C10H14O3	CC1(C2CC(=O)OC1(CC2=O)C)C	Lactones	141.8225235
5-Oxo-1,2-campholide|C02952	203.0689944	-1	[M+Na-2H]-	UDJVKSCOEHSXBZ-UHFFFAOYSA-N	C10H14O3	CC1(C2CC(=O)OC1(CC2=O)C)C	Lactones	142.5268075
5-Oxo-1,2-campholide|C02952	227.0924944	-1	[M+HCOO]-	UDJVKSCOEHSXBZ-UHFFFAOYSA-N	C10H14O3	CC1(C2CC(=O)OC1(CC2=O)C)C	Lactones	143.3804585
7,8-Dihydrobiopterin|C02953	238.0945394	-1	[M-H]-	FEMXZDUTFRTWPE-DZSWIPIPSA-N	C9H13N5O3	C[C@@H]([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O	Biopterins and derivatives	153.4170038
7,8-Dihydrobiopterin|C02953	260.0765394	-1	[M+Na-2H]-	FEMXZDUTFRTWPE-DZSWIPIPSA-N	C9H13N5O3	C[C@@H]([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O	Biopterins and derivatives	153.3798008
7,8-Dihydrobiopterin|C02953	284.1000394	-1	[M+HCOO]-	FEMXZDUTFRTWPE-DZSWIPIPSA-N	C9H13N5O3	C[C@@H]([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O	Biopterins and derivatives	153.4384975
6-Aminopenicillanate|C02954	215.0495633	-1	[M-H]-	NGHVIOIJCVXTGV-ALEPSDHESA-N	C8H12N2O3S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C	Dipeptides	145.2543787
6-Aminopenicillanate|C02954	237.0315633	-1	[M+Na-2H]-	NGHVIOIJCVXTGV-ALEPSDHESA-N	C8H12N2O3S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C	Dipeptides	145.7895676
6-Aminopenicillanate|C02954	261.0550633	-1	[M+HCOO]-	NGHVIOIJCVXTGV-ALEPSDHESA-N	C8H12N2O3S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C	Dipeptides	146.4593236
7beta-Hydroxysteroid|C02956	275.2380159	-1	[M-H]-	GUCUXPJTVXMEKL-JHBQCQMPSA-N	C19H32O	CC12CCCC1C3[C@H](CC4CCCCC4(C3CC2)C)O	NA	177.4270739
7beta-Hydroxysteroid|C02956	297.2200159	-1	[M+Na-2H]-	GUCUXPJTVXMEKL-JHBQCQMPSA-N	C19H32O	CC12CCCC1C3[C@H](CC4CCCCC4(C3CC2)C)O	NA	177.639829
7beta-Hydroxysteroid|C02956	321.2435159	-1	[M+HCOO]-	GUCUXPJTVXMEKL-JHBQCQMPSA-N	C19H32O	CC12CCCC1C3[C@H](CC4CCCCC4(C3CC2)C)O	NA	178.0059937
8-Oxodeoxycoformycin|C02957	265.094205	-1	[M-H]-	PNAAOYLIDNSLKV-NBEYISGCSA-N	C11H14N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O	Imidazodiazepines	160.3677113
8-Oxodeoxycoformycin|C02957	287.076205	-1	[M+Na-2H]-	PNAAOYLIDNSLKV-NBEYISGCSA-N	C11H14N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O	Imidazodiazepines	159.8845338
8-Oxodeoxycoformycin|C02957	311.099705	-1	[M+HCOO]-	PNAAOYLIDNSLKV-NBEYISGCSA-N	C11H14N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O	Imidazodiazepines	159.4646417
Decaprenol phosphate|C02970	777.5955984	-1	[M-H]-	XBEJBEIXLWRYBT-DJNGBRKISA-N	C50H83O4P	CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol monophosphates	264.1838104
Decaprenol phosphate|C02970	799.5775984	-1	[M+Na-2H]-	XBEJBEIXLWRYBT-DJNGBRKISA-N	C50H83O4P	CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol monophosphates	267.4588238
Decaprenol phosphate|C02970	823.6010984	-1	[M+HCOO]-	XBEJBEIXLWRYBT-DJNGBRKISA-N	C50H83O4P	CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol monophosphates	271.110962
Ethyl 3-oxohexanoate|C02975	157.0869944	-1	[M-H]-	KQWWVLVLVYYYDT-UHFFFAOYSA-N	C8H14O3	CCCC(=O)CC(=O)OCC	Beta-keto acids and derivatives	138.1065433
Ethyl 3-oxohexanoate|C02975	179.0689944	-1	[M+Na-2H]-	KQWWVLVLVYYYDT-UHFFFAOYSA-N	C8H14O3	CCCC(=O)CC(=O)OCC	Beta-keto acids and derivatives	140.1122323
Ethyl 3-oxohexanoate|C02975	203.0924944	-1	[M+HCOO]-	KQWWVLVLVYYYDT-UHFFFAOYSA-N	C8H14O3	CCCC(=O)CC(=O)OCC	Beta-keto acids and derivatives	142.3798595
Glycerol 2-phosphate|C02979	171.0063747	-1	[M-H]-	DHCLVCXQIBBOPH-UHFFFAOYSA-N	C3H9O6P	C(C(CO)OP(=O)(O)O)O	Glycerophosphates	128.9638818
Glycerol 2-phosphate|C02979	192.9883747	-1	[M+Na-2H]-	DHCLVCXQIBBOPH-UHFFFAOYSA-N	C3H9O6P	C(C(CO)OP(=O)(O)O)O	Glycerophosphates	131.2857147
Glycerol 2-phosphate|C02979	217.0118747	-1	[M+HCOO]-	DHCLVCXQIBBOPH-UHFFFAOYSA-N	C3H9O6P	C(C(CO)OP(=O)(O)O)O	Glycerophosphates	133.878299
Hydroxyanthraquinone|C02980	223.0400442	-1	[M-H]-	BTLXPCBPYBNQNR-UHFFFAOYSA-N	C14H8O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O	Anthraquinones	149.761344
Hydroxyanthraquinone|C02980	245.0220442	-1	[M+Na-2H]-	BTLXPCBPYBNQNR-UHFFFAOYSA-N	C14H8O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O	Anthraquinones	149.0626833
Hydroxyanthraquinone|C02980	269.0455442	-1	[M+HCOO]-	BTLXPCBPYBNQNR-UHFFFAOYSA-N	C14H8O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O	Anthraquinones	148.4002579
L-2-Hydroxyphytanate|C02982	327.2904455	-1	[M-H]-	CGKMKXBKVBXUGK-LFVBFMBRSA-N	C20H40O3	CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O	Acyclic diterpenoids	188.4906141
L-2-Hydroxyphytanate|C02982	349.2724455	-1	[M+Na-2H]-	CGKMKXBKVBXUGK-LFVBFMBRSA-N	C20H40O3	CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O	Acyclic diterpenoids	190.5107321
L-2-Hydroxyphytanate|C02982	373.2959455	-1	[M+HCOO]-	CGKMKXBKVBXUGK-LFVBFMBRSA-N	C20H40O3	CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O	Acyclic diterpenoids	192.8810375
Abrine|C02983	217.0982278	-1	[M-H]-	CZCIKBSVHDNIDH-NSHDSACASA-N	C12H14N2O2	CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O	L-alpha-amino acids	151.6078946
Abrine|C02983	239.0802278	-1	[M+Na-2H]-	CZCIKBSVHDNIDH-NSHDSACASA-N	C12H14N2O2	CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O	L-alpha-amino acids	151.713644
Abrine|C02983	263.1037278	-1	[M+HCOO]-	CZCIKBSVHDNIDH-NSHDSACASA-N	C12H14N2O2	CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O	L-alpha-amino acids	151.931969
L-Fucose 1-phosphate|C02985	243.0275041	-1	[M-H]-	PTVXQARCLQPGIR-SXUWKVJYSA-N	C6H13O8P	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O	Monosaccharide phosphates	144.8244661
L-Fucose 1-phosphate|C02985	265.0095041	-1	[M+Na-2H]-	PTVXQARCLQPGIR-SXUWKVJYSA-N	C6H13O8P	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O	Monosaccharide phosphates	145.3792784
L-Fucose 1-phosphate|C02985	289.0330041	-1	[M+HCOO]-	PTVXQARCLQPGIR-SXUWKVJYSA-N	C6H13O8P	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O	Monosaccharide phosphates	146.0782055
L-Methionine S-oxide|C02989	164.0386643	-1	[M-H]-	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	C5H11NO3S	CS(=O)CC[C@@H](C(=O)O)N	Alpha amino acids	132.5708858
L-Methionine S-oxide|C02989	186.0206643	-1	[M+Na-2H]-	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	C5H11NO3S	CS(=O)CC[C@@H](C(=O)O)N	Alpha amino acids	134.854749
L-Methionine S-oxide|C02989	210.0441643	-1	[M+HCOO]-	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	C5H11NO3S	CS(=O)CC[C@@H](C(=O)O)N	Alpha amino acids	137.4125942
L-Palmitoylcarnitine|C02990	398.3275593	-1	[M-H]-	XOMRRQXKHMYMOC-OAQYLSRUSA-N	C23H45NO4	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	209.9917476
L-Palmitoylcarnitine|C02990	420.3095593	-1	[M+Na-2H]-	XOMRRQXKHMYMOC-OAQYLSRUSA-N	C23H45NO4	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	211.6344676
L-Palmitoylcarnitine|C02990	444.3330593	-1	[M+HCOO]-	XOMRRQXKHMYMOC-OAQYLSRUSA-N	C23H45NO4	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	213.5494071
L-Rhamnono-1,4-lactone|C02991	161.0455235	-1	[M-H]-	VASLEPDZAKCNJX-KLVWXMOXSA-N	C6H10O5	C[C@@H]([C@H]1[C@H]([C@H](C(=O)O1)O)O)O	Gamma butyrolactones	128.4664816
L-Rhamnono-1,4-lactone|C02991	183.0275235	-1	[M+Na-2H]-	VASLEPDZAKCNJX-KLVWXMOXSA-N	C6H10O5	C[C@@H]([C@H]1[C@H]([C@H](C(=O)O1)O)O)O	Gamma butyrolactones	129.805412
L-Rhamnono-1,4-lactone|C02991	207.0510235	-1	[M+HCOO]-	VASLEPDZAKCNJX-KLVWXMOXSA-N	C6H10O5	C[C@@H]([C@H]1[C@H]([C@H](C(=O)O1)O)O)O	Gamma butyrolactones	131.3381822
Kyotorphin|C02993	336.1677044	-1	[M-H]-	JXNRXNCCROJZFB-RYUDHWBXSA-N	C15H23N5O4	C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O	Peptides	179.0092039
Kyotorphin|C02993	358.1497044	-1	[M+Na-2H]-	JXNRXNCCROJZFB-RYUDHWBXSA-N	C15H23N5O4	C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O	Peptides	179.4358732
Kyotorphin|C02993	382.1732044	-1	[M+HCOO]-	JXNRXNCCROJZFB-RYUDHWBXSA-N	C15H23N5O4	C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O	Peptides	180.0385675
Maltose 6'-phosphate|C02995	421.0752422	-1	[M-H]-	ITPHOIFCAFNCLL-ASMJPISFSA-N	C12H23O14P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O	Disaccharide phosphates	185.226009
Maltose 6'-phosphate|C02995	443.0572422	-1	[M+Na-2H]-	ITPHOIFCAFNCLL-ASMJPISFSA-N	C12H23O14P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O	Disaccharide phosphates	185.0746236
Maltose 6'-phosphate|C02995	467.0807422	-1	[M+HCOO]-	ITPHOIFCAFNCLL-ASMJPISFSA-N	C12H23O14P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O	Disaccharide phosphates	185.0511109
Meclofenamate sodium|C02996	315.9913283	-1	[M-H]-	OGPIIGMUPMPMNT-UHFFFAOYSA-M	C14H10Cl2NNaO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]	NA	160.6258444
Meclofenamate sodium|C02996	337.9733283	-1	[M+Na-2H]-	OGPIIGMUPMPMNT-UHFFFAOYSA-M	C14H10Cl2NNaO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]	NA	160.7148178
Meclofenamate sodium|C02996	361.9968283	-1	[M+HCOO]-	OGPIIGMUPMPMNT-UHFFFAOYSA-M	C14H10Cl2NNaO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]	NA	160.9208179
N-Acetyl-L-histidine|C02997	196.0727413	-1	[M-H]-	KBOJOGQFRVVWBH-ZETCQYMHSA-N	C8H11N3O3	CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	140.9952527
N-Acetyl-L-histidine|C02997	218.0547413	-1	[M+Na-2H]-	KBOJOGQFRVVWBH-ZETCQYMHSA-N	C8H11N3O3	CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	141.6862018
N-Acetyl-L-histidine|C02997	242.0782413	-1	[M+HCOO]-	KBOJOGQFRVVWBH-ZETCQYMHSA-N	C8H11N3O3	CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	142.5241779
N-Acetylmuramoyl-Ala|C02999	363.1408805	-1	[M-H]-	ICMUIFDBEVJCQA-GQQBCVOHSA-N	C14H24N2O9	C[C@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C	Acylaminosugars	183.7471032
N-Acetylmuramoyl-Ala|C02999	385.1228805	-1	[M+Na-2H]-	ICMUIFDBEVJCQA-GQQBCVOHSA-N	C14H24N2O9	C[C@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C	Acylaminosugars	183.9306399
N-Acetylmuramoyl-Ala|C02999	409.1463805	-1	[M+HCOO]-	ICMUIFDBEVJCQA-GQQBCVOHSA-N	C14H24N2O9	C[C@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C	Acylaminosugars	184.2653348
N-Benzoyl-D-arginine|C03001	277.1305906	-1	[M-H]-	RSYYQCDERUOEFI-SNVBAGLBSA-N	C13H18N4O3	C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	Hippuric acids	164.7448729
N-Benzoyl-D-arginine|C03001	299.1125906	-1	[M+Na-2H]-	RSYYQCDERUOEFI-SNVBAGLBSA-N	C13H18N4O3	C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	Hippuric acids	165.0149613
N-Benzoyl-D-arginine|C03001	323.1360906	-1	[M+HCOO]-	RSYYQCDERUOEFI-SNVBAGLBSA-N	C13H18N4O3	C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	Hippuric acids	165.4249626
N-Caffeoylputrescine|C03002	249.1244426	-1	[M-H]-	KTZNZCYTXQYEHT-GQCTYLIASA-N	C13H18N2O3	C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O	Hydroxycinnamic acids and derivatives	160.728417
N-Caffeoylputrescine|C03002	271.1064426	-1	[M+Na-2H]-	KTZNZCYTXQYEHT-GQCTYLIASA-N	C13H18N2O3	C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O	Hydroxycinnamic acids and derivatives	161.1602763
N-Caffeoylputrescine|C03002	295.1299426	-1	[M+HCOO]-	KTZNZCYTXQYEHT-GQCTYLIASA-N	C13H18N2O3	C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O	Hydroxycinnamic acids and derivatives	161.747173
N-Glucosylnicotinate|C03003	285.085377	-1	[M-H]-	CRXJVFIHZPTDKA-KAMPLNKDSA-O	C12H16NO7	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O	Glycosylamines	162.8120609
N-Glucosylnicotinate|C03003	307.067377	-1	[M+Na-2H]-	CRXJVFIHZPTDKA-KAMPLNKDSA-O	C12H16NO7	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O	Glycosylamines	162.3027539
N-Glucosylnicotinate|C03003	331.090877	-1	[M+HCOO]-	CRXJVFIHZPTDKA-KAMPLNKDSA-O	C12H16NO7	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O	Glycosylamines	161.8609001
N-Hydroxy-L-tyrosine|C03004	196.0615079	-1	[M-H]-	CNIUEVQJABPUIJ-QMMMGPOBSA-N	C9H11NO4	C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O	Tyrosine and derivatives	141.2687451
N-Hydroxy-L-tyrosine|C03004	218.0435079	-1	[M+Na-2H]-	CNIUEVQJABPUIJ-QMMMGPOBSA-N	C9H11NO4	C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O	Tyrosine and derivatives	141.9122975
N-Hydroxy-L-tyrosine|C03004	242.0670079	-1	[M+HCOO]-	CNIUEVQJABPUIJ-QMMMGPOBSA-N	C9H11NO4	C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O	Tyrosine and derivatives	142.7044095
N-Methylanthranilate|C03005	150.0560286	-1	[M-H]-	WVMBPWMAQDVZCM-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=CC=C1C(=O)O	Aminobenzoic acids	128.4712665
N-Methylanthranilate|C03005	172.0380286	-1	[M+Na-2H]-	WVMBPWMAQDVZCM-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=CC=C1C(=O)O	Aminobenzoic acids	129.8379882
N-Methylanthranilate|C03005	196.0615286	-1	[M+HCOO]-	WVMBPWMAQDVZCM-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=CC=C1C(=O)O	Aminobenzoic acids	131.3979115
1-(1-Oxopropyl)-1H-imidazole|C03007	123.0563629	-1	[M-H]-	GDBUORNHWAZSNU-UHFFFAOYSA-N	C6H8N2O	CCC(=O)N1C=CN=C1	Carbonylimidazoles	124.4948203
1-(1-Oxopropyl)-1H-imidazole|C03007	145.0383629	-1	[M+Na-2H]-	GDBUORNHWAZSNU-UHFFFAOYSA-N	C6H8N2O	CCC(=O)N1C=CN=C1	Carbonylimidazoles	126.6926255
1-(1-Oxopropyl)-1H-imidazole|C03007	169.0618629	-1	[M+HCOO]-	GDBUORNHWAZSNU-UHFFFAOYSA-N	C6H8N2O	CCC(=O)N1C=CN=C1	Carbonylimidazoles	129.1472424
N3'-Acetyltobramycin|C03010	508.2623928	-1	[M-H]-	WHRNNCGBVLLCHM-UHFFFAOYSA-N	C20H39N5O10	CC(=O)NC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(CC(C(O3)CN)O)N)N)N)CO)O	NA	209.2500138
N3'-Acetyltobramycin|C03010	530.2443928	-1	[M+Na-2H]-	WHRNNCGBVLLCHM-UHFFFAOYSA-N	C20H39N5O10	CC(=O)NC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(CC(C(O3)CN)O)N)N)N)CO)O	NA	209.2128378
N3'-Acetyltobramycin|C03010	554.2678928	-1	[M+HCOO]-	WHRNNCGBVLLCHM-UHFFFAOYSA-N	C20H39N5O10	CC(=O)NC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(CC(C(O3)CN)O)N)N)N)CO)O	NA	209.3404818
Naphthalene-1,2-diol|C03012	159.0451296	-1	[M-H]-	NXPPAOGUKPJVDI-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C=CC(=C2O)O	Naphthols and derivatives	131.0870494
Naphthalene-1,2-diol|C03012	181.0271296	-1	[M+Na-2H]-	NXPPAOGUKPJVDI-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C=CC(=C2O)O	Naphthols and derivatives	131.5887718
Naphthalene-1,2-diol|C03012	205.0506296	-1	[M+HCOO]-	NXPPAOGUKPJVDI-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C=CC(=C2O)O	Naphthols and derivatives	132.2115089
O-Carbamoyl-L-serine|C03015	147.0411068	-1	[M-H]-	MYFVWSDZEBSNKM-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)OC(=O)N	L-alpha-amino acids	126.8176352
O-Carbamoyl-L-serine|C03015	169.0231068	-1	[M+Na-2H]-	MYFVWSDZEBSNKM-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)OC(=O)N	L-alpha-amino acids	129.0855275
O-Carbamoyl-L-serine|C03015	193.0466068	-1	[M+HCOO]-	MYFVWSDZEBSNKM-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)OC(=O)N	L-alpha-amino acids	131.6186736
O-Propanoylcarnitine|C03017	216.1241082	-1	[M-H]-	UFAHZIUFPNSHSL-UHFFFAOYSA-N	C10H19NO4	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	156.6897949
O-Propanoylcarnitine|C03017	238.1061082	-1	[M+Na-2H]-	UFAHZIUFPNSHSL-UHFFFAOYSA-N	C10H19NO4	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	157.840805
O-Propanoylcarnitine|C03017	262.1296082	-1	[M+HCOO]-	UFAHZIUFPNSHSL-UHFFFAOYSA-N	C10H19NO4	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	159.1658132
Phorbol 13-butanoate|C03019	433.2231537	-1	[M-H]-	FZXHDWWEDNRATG-JUDMOCROSA-N	C24H34O7	CCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2O)C)O)C=C(C4=O)C)O)CO	Phorbol esters	203.473009
Phorbol 13-butanoate|C03019	455.2051537	-1	[M+Na-2H]-	FZXHDWWEDNRATG-JUDMOCROSA-N	C24H34O7	CCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2O)C)O)C=C(C4=O)C)O)CO	Phorbol esters	204.5133621
Phorbol 13-butanoate|C03019	479.2286537	-1	[M+HCOO]-	FZXHDWWEDNRATG-JUDMOCROSA-N	C24H34O7	CCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2O)C)O)C=C(C4=O)C)O)CO	Phorbol esters	205.8049676
Testosterone acetate|C03027	329.2121951	-1	[M-H]-	DJPZSBANTAQNFN-PXQJOHHUSA-N	C21H30O3	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	186.3459126
Testosterone acetate|C03027	351.1941951	-1	[M+Na-2H]-	DJPZSBANTAQNFN-PXQJOHHUSA-N	C21H30O3	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	186.694191
Testosterone acetate|C03027	375.2176951	-1	[M+HCOO]-	DJPZSBANTAQNFN-PXQJOHHUSA-N	C21H30O3	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	187.2202985
Thiamin triphosphate|C03028	504.0039989	-1	[M-H]-	IWLROWZYZPNOFC-UHFFFAOYSA-O	C12H20N4O10P3S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O	Thiamine phosphates	193.6695595
Thiamin triphosphate|C03028	525.9859989	-1	[M+Na-2H]-	IWLROWZYZPNOFC-UHFFFAOYSA-O	C12H20N4O10P3S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O	Thiamine phosphates	194.5229913
Thiamin triphosphate|C03028	550.0094989	-1	[M+HCOO]-	IWLROWZYZPNOFC-UHFFFAOYSA-O	C12H20N4O10P3S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O	Thiamine phosphates	195.5973959
Uracil 5-carboxylate|C03030	155.0098066	-1	[M-H]-	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	C5H4N2O4	C1=C(C(=O)NC(=O)N1)C(=O)O	Pyrimidinecarboxylic acids	126.6314441
Uracil 5-carboxylate|C03030	176.9918066	-1	[M+Na-2H]-	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	C5H4N2O4	C1=C(C(=O)NC(=O)N1)C(=O)O	Pyrimidinecarboxylic acids	127.938905
Uracil 5-carboxylate|C03030	201.0153066	-1	[M+HCOO]-	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	C5H4N2O4	C1=C(C(=O)NC(=O)N1)C(=O)O	Pyrimidinecarboxylic acids	129.4261646
Uridine 2'-phosphate|C03031	323.0285667	-1	[M-H]-	HQIDPEYTETUCNF-XVFCMESISA-N	C9H13N2O9P	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O	Pentose phosphates	162.3070886
Uridine 2'-phosphate|C03031	345.0105667	-1	[M+Na-2H]-	HQIDPEYTETUCNF-XVFCMESISA-N	C9H13N2O9P	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O	Pentose phosphates	162.1086762
Uridine 2'-phosphate|C03031	369.0340667	-1	[M+HCOO]-	HQIDPEYTETUCNF-XVFCMESISA-N	C9H13N2O9P	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O	Pentose phosphates	162.0064884
Cyclopiazonic acid|C03032	335.1400927	-1	[M-H]-	SZINUGQCTHLQAZ-DQYPLSBCSA-N	C20H20N2O3	CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O	3-alkylindoles	188.5775463
Cyclopiazonic acid|C03032	357.1220927	-1	[M+Na-2H]-	SZINUGQCTHLQAZ-DQYPLSBCSA-N	C20H20N2O3	CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O	3-alkylindoles	188.2596836
Cyclopiazonic acid|C03032	381.1455927	-1	[M+HCOO]-	SZINUGQCTHLQAZ-DQYPLSBCSA-N	C20H20N2O3	CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O	3-alkylindoles	188.0567845
dTDP-D-galacturonate|C03034	577.0477208	-1	[M-H]-	WNUWWHMCMPDGLG-HRSYOOLJSA-N	C16H24N2O17P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O	Pyrimidine nucleotide sugars	210.4212502
dTDP-D-galacturonate|C03034	599.0297208	-1	[M+Na-2H]-	WNUWWHMCMPDGLG-HRSYOOLJSA-N	C16H24N2O17P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O	Pyrimidine nucleotide sugars	211.6777279
dTDP-D-galacturonate|C03034	623.0532208	-1	[M+HCOO]-	WNUWWHMCMPDGLG-HRSYOOLJSA-N	C16H24N2O17P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O	Pyrimidine nucleotide sugars	213.1976483
gamma-Linolenoyl-CoA|C03035	1026.321925	-1	[M-H]-	XZQYPTBYQYZGRU-FHDVEODPSA-N	C39H64N7O17P3S	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	305.8175998
gamma-Linolenoyl-CoA|C03035	1048.303925	-1	[M+Na-2H]-	XZQYPTBYQYZGRU-FHDVEODPSA-N	C39H64N7O17P3S	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	312.0776385
gamma-Linolenoyl-CoA|C03035	1072.327425	-1	[M+HCOO]-	XZQYPTBYQYZGRU-FHDVEODPSA-N	C39H64N7O17P3S	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	318.8751015
(+)-Bisdechlorogeodin|C03036	329.0666529	-1	[M-H]-	JCMPRFCVZKOFIT-KRWDZBQOSA-N	C17H14O7	CC1=CC2=C(C(=C1)O)C(=O)[C@]3(O2)C(=CC(=O)C=C3OC)C(=O)OC	Benzofurans	178.1293966
(+)-Bisdechlorogeodin|C03036	351.0486529	-1	[M+Na-2H]-	JCMPRFCVZKOFIT-KRWDZBQOSA-N	C17H14O7	CC1=CC2=C(C(=C1)O)C(=O)[C@]3(O2)C(=CC(=O)C=C3OC)C(=O)OC	Benzofurans	177.8235066
(+)-Bisdechlorogeodin|C03036	375.0721529	-1	[M+HCOO]-	JCMPRFCVZKOFIT-KRWDZBQOSA-N	C17H14O7	CC1=CC2=C(C(=C1)O)C(=O)[C@]3(O2)C(=CC(=O)C=C3OC)C(=O)OC	Benzofurans	177.6238203
(+)-Bornane-2,5-dione|C03037	165.0920798	-1	[M-H]-	UDIUFGIXIGLRSM-UHFFFAOYSA-N	C10H14O2	CC1(C2CC(=O)C1(CC2=O)C)C	Bicyclic monoterpenoids	138.2742904
(+)-Bornane-2,5-dione|C03037	187.0740798	-1	[M+Na-2H]-	UDIUFGIXIGLRSM-UHFFFAOYSA-N	C10H14O2	CC1(C2CC(=O)C1(CC2=O)C)C	Bicyclic monoterpenoids	139.2474263
(+)-Bornane-2,5-dione|C03037	211.0975798	-1	[M+HCOO]-	UDIUFGIXIGLRSM-UHFFFAOYSA-N	C10H14O2	CC1(C2CC(=O)C1(CC2=O)C)C	Bicyclic monoterpenoids	140.3862351
(+)-trans-Piperitenol|C03039	153.1284653	-1	[M-H]-	HPOHAUWWDDPHRS-ZJUUUORDSA-N	C10H18O	CC1=C[C@@H]([C@H](CC1)C(C)C)O	Menthane monoterpenoids	139.1945673
(+)-trans-Piperitenol|C03039	175.1104653	-1	[M+Na-2H]-	HPOHAUWWDDPHRS-ZJUUUORDSA-N	C10H18O	CC1=C[C@@H]([C@H](CC1)C(C)C)O	Menthane monoterpenoids	140.8428658
(+)-trans-Piperitenol|C03039	199.1339653	-1	[M+HCOO]-	HPOHAUWWDDPHRS-ZJUUUORDSA-N	C10H18O	CC1=C[C@@H]([C@H](CC1)C(C)C)O	Menthane monoterpenoids	142.7252381
(R)-2-Hydroxystearate|C03042	299.2591453	-1	[M-H]-	KIHBGTRZFAVZRV-QGZVFWFLSA-N	C18H36O3	CCCCCCCCCCCCCCCC[C@H](C(=O)O)O	Long-chain fatty acids	180.4256547
(R)-2-Hydroxystearate|C03042	321.2411453	-1	[M+Na-2H]-	KIHBGTRZFAVZRV-QGZVFWFLSA-N	C18H36O3	CCCCCCCCCCCCCCCC[C@H](C(=O)O)O	Long-chain fatty acids	181.52375
(R)-2-Hydroxystearate|C03042	345.2646453	-1	[M+HCOO]-	KIHBGTRZFAVZRV-QGZVFWFLSA-N	C18H36O3	CCCCCCCCCCCCCCCC[C@H](C(=O)O)O	Long-chain fatty acids	182.8859787
(R,R)-Butane-2,3-diol|C03044	89.06077964	-1	[M-H]-	OWBTYPJTUOEWEK-QWWZWVQMSA-N	C4H10O2	C[C@H]([C@@H](C)O)O	1,2-diols	127.2593449
(R,R)-Butane-2,3-diol|C03044	111.0427796	-1	[M+Na-2H]-	OWBTYPJTUOEWEK-QWWZWVQMSA-N	C4H10O2	C[C@H]([C@@H](C)O)O	1,2-diols	131.9531646
(R,R)-Butane-2,3-diol|C03044	135.0662796	-1	[M+HCOO]-	OWBTYPJTUOEWEK-QWWZWVQMSA-N	C4H10O2	C[C@H]([C@@H](C)O)O	1,2-diols	137.1182667
Arcaine|C03047	171.1363446	-1	[M-H]-	HGMDNMBBCKDWTQ-UHFFFAOYSA-N	C6H16N6	C(CCN=C(N)N)CN=C(N)N	Guanidines	139.0377155
Arcaine|C03047	193.1183446	-1	[M+Na-2H]-	HGMDNMBBCKDWTQ-UHFFFAOYSA-N	C6H16N6	C(CCN=C(N)N)CN=C(N)N	Guanidines	140.7436323
Arcaine|C03047	217.1418446	-1	[M+HCOO]-	HGMDNMBBCKDWTQ-UHFFFAOYSA-N	C6H16N6	C(CCN=C(N)N)CN=C(N)N	Guanidines	142.6843052
13-Hydroxydocosanoic acid|C03049	355.3217456	-1	[M-H]-	BYCZEMFWXYCUSJ-UHFFFAOYSA-N	C22H44O3	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O	Very long-chain fatty acids	194.6259516
13-Hydroxydocosanoic acid|C03049	377.3037456	-1	[M+Na-2H]-	BYCZEMFWXYCUSJ-UHFFFAOYSA-N	C22H44O3	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O	Very long-chain fatty acids	196.4417985
13-Hydroxydocosanoic acid|C03049	401.3272456	-1	[M+HCOO]-	BYCZEMFWXYCUSJ-UHFFFAOYSA-N	C22H44O3	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O	Very long-chain fatty acids	198.6047087
17beta-Hydroxysteroid|C03051	291.2329305	-1	[M-H]-	CBMYJHIOYJEBSB-SQTCYDLRSA-N	C19H32O2	CC12CCC3C(C1CC[C@@H]2O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	179.135636
17beta-Hydroxysteroid|C03051	313.2149305	-1	[M+Na-2H]-	CBMYJHIOYJEBSB-SQTCYDLRSA-N	C19H32O2	CC12CCC3C(C1CC[C@@H]2O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	179.4154266
17beta-Hydroxysteroid|C03051	337.2384305	-1	[M+HCOO]-	CBMYJHIOYJEBSB-SQTCYDLRSA-N	C19H32O2	CC12CCC3C(C1CC[C@@H]2O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	179.8596541
2,3-Dihydrogossypetin|C03052	319.0459174	-1	[M-H]-	ZHPLPRUARZZBET-ARLHGKGLSA-N	C15H12O8	C1=CC(=C(C=C1[C@@H]2C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O	Flavanonols	170.5849141
2,3-Dihydrogossypetin|C03052	341.0279174	-1	[M+Na-2H]-	ZHPLPRUARZZBET-ARLHGKGLSA-N	C15H12O8	C1=CC(=C(C=C1[C@@H]2C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O	Flavanonols	170.0875584
2,3-Dihydrogossypetin|C03052	365.0514174	-1	[M+HCOO]-	ZHPLPRUARZZBET-ARLHGKGLSA-N	C15H12O8	C1=CC(=C(C=C1[C@@H]2C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O	Flavanonols	169.6781809
2,6-Dihydroxypyridine|C03056	110.0247284	-1	[M-H]-	WLFXSECCHULRRO-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC(=C1)O	Pyridinones	117.1952257
2,6-Dihydroxypyridine|C03056	132.0067284	-1	[M+Na-2H]-	WLFXSECCHULRRO-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC(=C1)O	Pyridinones	119.6541611
2,6-Dihydroxypyridine|C03056	156.0302284	-1	[M+HCOO]-	WLFXSECCHULRRO-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC(=C1)O	Pyridinones	122.3896823
2-Carboxybenzaldehyde|C03057	149.0243941	-1	[M-H]-	DYNFCHNNOHNJFG-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C(=C1)C=O)C(=O)O	Benzoic acids	125.8593901
2-Carboxybenzaldehyde|C03057	171.0063941	-1	[M+Na-2H]-	DYNFCHNNOHNJFG-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C(=C1)C=O)C(=O)O	Benzoic acids	127.1120445
2-Carboxybenzaldehyde|C03057	195.0298941	-1	[M+HCOO]-	DYNFCHNNOHNJFG-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C(=C1)C=O)C(=O)O	Benzoic acids	128.5445825
2-Hydroxyglutaryl-CoA|C03058	896.134518	-1	[M-H]-	ITRSBJZNLOYNNR-RMNRSTNRSA-N	C26H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CCC(=O)O)O)O	2,3,4-saturated fatty acyl CoAs	261.6073408
2-Hydroxyglutaryl-CoA|C03058	918.116518	-1	[M+Na-2H]-	ITRSBJZNLOYNNR-RMNRSTNRSA-N	C26H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CCC(=O)O)O)O	2,3,4-saturated fatty acyl CoAs	265.8282841
2-Hydroxyglutaryl-CoA|C03058	942.140018	-1	[M+HCOO]-	ITRSBJZNLOYNNR-RMNRSTNRSA-N	C26H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CCC(=O)O)O)O	2,3,4-saturated fatty acyl CoAs	270.4989106
2-Hydroxymethylserine|C03059	134.0458578	-1	[M-H]-	ZRPDXDBGEYHEBJ-UHFFFAOYSA-N	C4H9NO4	C(C(CO)(C(=O)O)N)O	L-alpha-amino acids	120.8194792
2-Hydroxymethylserine|C03059	156.0278578	-1	[M+Na-2H]-	ZRPDXDBGEYHEBJ-UHFFFAOYSA-N	C4H9NO4	C(C(CO)(C(=O)O)N)O	L-alpha-amino acids	123.5220299
2-Hydroxymethylserine|C03059	180.0513578	-1	[M+HCOO]-	ZRPDXDBGEYHEBJ-UHFFFAOYSA-N	C4H9NO4	C(C(CO)(C(=O)O)N)O	L-alpha-amino acids	126.5236644
2-O-Caffeoylglucarate|C03062	371.0619615	-1	[M-H]-	OMIXKOJEIRRAJW-CDEBNWADSA-N	C15H16O11	C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O)O	Glucuronic acid derivatives	178.5465614
2-O-Caffeoylglucarate|C03062	393.0439615	-1	[M+Na-2H]-	OMIXKOJEIRRAJW-CDEBNWADSA-N	C15H16O11	C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O)O	Glucuronic acid derivatives	178.6837012
2-O-Caffeoylglucarate|C03062	417.0674615	-1	[M+HCOO]-	OMIXKOJEIRRAJW-CDEBNWADSA-N	C15H16O11	C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O)O	Glucuronic acid derivatives	178.969697
2-Oxohept-3-enedioate|C03063	171.0298734	-1	[M-H]-	HYVSZVZMTYIHKF-IWQZZHSRSA-N	C7H8O5	C(CC(=O)O)/C=C\C(=O)C(=O)O	Medium-chain keto acids and derivatives	133.5776821
2-Oxohept-3-enedioate|C03063	193.0118734	-1	[M+Na-2H]-	HYVSZVZMTYIHKF-IWQZZHSRSA-N	C7H8O5	C(CC(=O)O)/C=C\C(=O)C(=O)O	Medium-chain keto acids and derivatives	134.9883604
2-Oxohept-3-enedioate|C03063	217.0353734	-1	[M+HCOO]-	HYVSZVZMTYIHKF-IWQZZHSRSA-N	C7H8O5	C(CC(=O)O)/C=C\C(=O)C(=O)O	Medium-chain keto acids and derivatives	136.6063881
3-Dehydro-L-threonate|C03064	133.0142233	-1	[M-H]-	SCSGVVIUUUPOOJ-GSVOUGTGSA-N	C4H6O5	C(C(=O)[C@H](C(=O)O)O)O	Short-chain keto acids and derivatives	120.8773617
3-Dehydro-L-threonate|C03064	154.9962233	-1	[M+Na-2H]-	SCSGVVIUUUPOOJ-GSVOUGTGSA-N	C4H6O5	C(C(=O)[C@H](C(=O)O)O)O	Short-chain keto acids and derivatives	123.4615999
3-Dehydro-L-threonate|C03064	179.0197233	-1	[M+HCOO]-	SCSGVVIUUUPOOJ-GSVOUGTGSA-N	C4H6O5	C(C(=O)[C@H](C(=O)O)O)O	Short-chain keto acids and derivatives	126.3352329
3-Guanidinopropanoate|C03065	130.0621766	-1	[M-H]-	KMXXSJLYVJEBHI-UHFFFAOYSA-N	C4H9N3O2	C(CN=C(N)N)C(=O)O	Guanidines	126.4266876
3-Guanidinopropanoate|C03065	152.0441766	-1	[M+Na-2H]-	KMXXSJLYVJEBHI-UHFFFAOYSA-N	C4H9N3O2	C(CN=C(N)N)C(=O)O	Guanidines	129.1899684
3-Guanidinopropanoate|C03065	176.0676766	-1	[M+HCOO]-	KMXXSJLYVJEBHI-UHFFFAOYSA-N	C4H9N3O2	C(CN=C(N)N)C(=O)O	Guanidines	132.2609596
3-Hydroxy-L-glutamate|C03066	162.0407725	-1	[M-H]-	LKZIEAUIOCGXBY-AOIFVJIMSA-N	C5H9NO5	C(C([C@@H](C(=O)O)N)O)C(=O)O	Glutamic acid and derivatives	127.8934622
3-Hydroxy-L-glutamate|C03066	184.0227725	-1	[M+Na-2H]-	LKZIEAUIOCGXBY-AOIFVJIMSA-N	C5H9NO5	C(C([C@@H](C(=O)O)N)O)C(=O)O	Glutamic acid and derivatives	129.6619341
3-Hydroxy-L-glutamate|C03066	208.0462725	-1	[M+HCOO]-	LKZIEAUIOCGXBY-AOIFVJIMSA-N	C5H9NO5	C(C([C@@H](C(=O)O)N)O)C(=O)O	Glutamic acid and derivatives	131.6593028
3-Hydroxybenzaldehyde|C03067	121.0294795	-1	[M-H]-	IAVREABSGIHHMO-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC(=C1)O)C=O	Hydroxybenzaldehydes	120.6653499
3-Hydroxybenzaldehyde|C03067	143.0114795	-1	[M+Na-2H]-	IAVREABSGIHHMO-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC(=C1)O)C=O	Hydroxybenzaldehydes	122.6558162
3-Hydroxybenzaldehyde|C03067	167.0349795	-1	[M+HCOO]-	IAVREABSGIHHMO-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC(=C1)O)C=O	Hydroxybenzaldehydes	124.8860202
3-Hydroxyhexobarbital|C03068	251.1037071	-1	[M-H]-	CQIGOIONTHSZEA-UHFFFAOYSA-N	C12H16N2O4	CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2	Barbituric acid derivatives	159.2989133
3-Hydroxyhexobarbital|C03068	273.0857071	-1	[M+Na-2H]-	CQIGOIONTHSZEA-UHFFFAOYSA-N	C12H16N2O4	CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2	Barbituric acid derivatives	159.3730092
3-Hydroxyhexobarbital|C03068	297.1092071	-1	[M+HCOO]-	CQIGOIONTHSZEA-UHFFFAOYSA-N	C12H16N2O4	CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2	Barbituric acid derivatives	159.561133
3-Methylcrotonyl-CoA|C03069	848.1497741	-1	[M-H]-	BXIPALATIYNHJN-ZMHDXICWSA-N	C26H42N7O17P3S	CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C	Acyl CoAs	253.9237241
3-Methylcrotonyl-CoA|C03069	870.1317741	-1	[M+Na-2H]-	BXIPALATIYNHJN-ZMHDXICWSA-N	C26H42N7O17P3S	CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C	Acyl CoAs	258.2424639
3-Methylcrotonyl-CoA|C03069	894.1552741	-1	[M+HCOO]-	BXIPALATIYNHJN-ZMHDXICWSA-N	C26H42N7O17P3S	CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C	Acyl CoAs	263.0288449
3-Oxo-5beta-cholanate|C03070	373.2747954	-1	[M-H]-	KIQFUORWRVZTHT-OPTMKGCMSA-N	C24H38O3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C	Bile acids, alcohols and derivatives	197.8420638
3-Oxo-5beta-cholanate|C03070	395.2567954	-1	[M+Na-2H]-	KIQFUORWRVZTHT-OPTMKGCMSA-N	C24H38O3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C	Bile acids, alcohols and derivatives	198.9523867
3-Oxo-5beta-cholanate|C03070	419.2802954	-1	[M+HCOO]-	KIQFUORWRVZTHT-OPTMKGCMSA-N	C24H38O3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C	Bile acids, alcohols and derivatives	200.3285368
3-aci-Nitropropanoate|C03071	118.0145577	-1	[M-H]-	DCSLGQYKPBZRHI-UHFFFAOYSA-N	C3H5NO4	C(/C=[N+](/O)\[O-])C(=O)O	Aldoximes	121.7174442
3-aci-Nitropropanoate|C03071	139.9965577	-1	[M+Na-2H]-	DCSLGQYKPBZRHI-UHFFFAOYSA-N	C3H5NO4	C(/C=[N+](/O)\[O-])C(=O)O	Aldoximes	124.8870492
3-aci-Nitropropanoate|C03071	164.0200577	-1	[M+HCOO]-	DCSLGQYKPBZRHI-UHFFFAOYSA-N	C3H5NO4	C(/C=[N+](/O)\[O-])C(=O)O	Aldoximes	128.3924158
4'-O-Methylisoflavone|C03074	251.0713443	-1	[M-H]-	RIKPNWPEMPODJD-UHFFFAOYSA-N	C16H12O3	COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	4'-O-methylisoflavones	160.6175437
4'-O-Methylisoflavone|C03074	273.0533443	-1	[M+Na-2H]-	RIKPNWPEMPODJD-UHFFFAOYSA-N	C16H12O3	COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	4'-O-methylisoflavones	159.8302832
4'-O-Methylisoflavone|C03074	297.0768443	-1	[M+HCOO]-	RIKPNWPEMPODJD-UHFFFAOYSA-N	C16H12O3	COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	4'-O-methylisoflavones	159.0907841
4-Bromophenylacetate|C03076	212.9556416	-1	[M-H]-	QOWSWEBLNVACCL-UHFFFAOYSA-N	C8H7BrO2	C1=CC(=CC=C1CC(=O)O)Br	Bromobenzenes	135.8730477
4-Bromophenylacetate|C03076	234.9376416	-1	[M+Na-2H]-	QOWSWEBLNVACCL-UHFFFAOYSA-N	C8H7BrO2	C1=CC(=CC=C1CC(=O)O)Br	Bromobenzenes	137.3212062
4-Bromophenylacetate|C03076	258.9611416	-1	[M+HCOO]-	QOWSWEBLNVACCL-UHFFFAOYSA-N	C8H7BrO2	C1=CC(=CC=C1CC(=O)O)Br	Bromobenzenes	138.9793226
4-Chlorophenylacetate|C03077	169.0061572	-1	[M-H]-	CDPKJZJVTHSESZ-UHFFFAOYSA-N	C8H7ClO2	C1=CC(=CC=C1CC(=O)O)Cl	Chlorobenzenes	130.7423955
4-Chlorophenylacetate|C03077	190.9881572	-1	[M+Na-2H]-	CDPKJZJVTHSESZ-UHFFFAOYSA-N	C8H7ClO2	C1=CC(=CC=C1CC(=O)O)Cl	Chlorobenzenes	132.0123642
4-Chlorophenylacetate|C03077	215.0116572	-1	[M+HCOO]-	CDPKJZJVTHSESZ-UHFFFAOYSA-N	C8H7ClO2	C1=CC(=CC=C1CC(=O)O)Cl	Chlorobenzenes	133.4720299
4-Guanidinobutanamide|C03078	143.0938111	-1	[M-H]-	YHVFECVVGNXFKO-UHFFFAOYSA-N	C5H12N4O	C(CC(=O)N)CN=C(N)N	Guanidines	130.1976951
4-Guanidinobutanamide|C03078	165.0758111	-1	[M+Na-2H]-	YHVFECVVGNXFKO-UHFFFAOYSA-N	C5H12N4O	C(CC(=O)N)CN=C(N)N	Guanidines	132.5104265
4-Guanidinobutanamide|C03078	189.0993111	-1	[M+HCOO]-	YHVFECVVGNXFKO-UHFFFAOYSA-N	C5H12N4O	C(CC(=O)N)CN=C(N)N	Guanidines	135.0997991
4-Hydroxy-L-glutamate|C03079	162.0407725	-1	[M-H]-	HBDWQSHEVMSFGY-SCQFTWEKSA-N	C5H9NO5	C([C@@H](C(=O)O)N)C(C(=O)O)O	Glutamic acid and derivatives	126.8529883
4-Hydroxy-L-glutamate|C03079	184.0227725	-1	[M+Na-2H]-	HBDWQSHEVMSFGY-SCQFTWEKSA-N	C5H9NO5	C([C@@H](C(=O)O)N)C(C(=O)O)O	Glutamic acid and derivatives	128.5780623
4-Hydroxy-L-glutamate|C03079	208.0462725	-1	[M+HCOO]-	HBDWQSHEVMSFGY-SCQFTWEKSA-N	C5H9NO5	C([C@@H](C(=O)O)N)C(C(=O)O)O	Glutamic acid and derivatives	130.5279098
4-Hydroxyhydratropate|C03080	165.0556943	-1	[M-H]-	ZHMMPVANGNPCBW-UHFFFAOYSA-N	C9H10O3	CC(C1=CC=C(C=C1)O)C(=O)O	Phenylpropanoic acids	134.2666135
4-Hydroxyhydratropate|C03080	187.0376943	-1	[M+Na-2H]-	ZHMMPVANGNPCBW-UHFFFAOYSA-N	C9H10O3	CC(C1=CC=C(C=C1)O)C(=O)O	Phenylpropanoic acids	135.324634
4-Hydroxyhydratropate|C03080	211.0611943	-1	[M+HCOO]-	ZHMMPVANGNPCBW-UHFFFAOYSA-N	C9H10O3	CC(C1=CC=C(C=C1)O)C(=O)O	Phenylpropanoic acids	136.5572389
4-Methylumbelliferone|C03081	175.0400442	-1	[M-H]-	HSHNITRMYYLLCV-UHFFFAOYSA-N	C10H8O3	CC1=CC(=O)OC2=C1C=CC(=C2)O	7-hydroxycoumarins	134.0248643
4-Methylumbelliferone|C03081	197.0220442	-1	[M+Na-2H]-	HSHNITRMYYLLCV-UHFFFAOYSA-N	C10H8O3	CC1=CC(=O)OC2=C1C=CC(=C2)O	7-hydroxycoumarins	134.2834896
4-Methylumbelliferone|C03081	221.0455442	-1	[M+HCOO]-	HSHNITRMYYLLCV-UHFFFAOYSA-N	C10H8O3	CC1=CC(=O)OC2=C1C=CC(=C2)O	7-hydroxycoumarins	134.6475436
4-Phospho-L-aspartate|C03082	211.9965383	-1	[M-H]-	IXZNKTPIYKDIGG-REOHCLBHSA-N	C4H8NO7P	C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O	Aspartic acid and derivatives	135.6571211
4-Phospho-L-aspartate|C03082	233.9785383	-1	[M+Na-2H]-	IXZNKTPIYKDIGG-REOHCLBHSA-N	C4H8NO7P	C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O	Aspartic acid and derivatives	136.8700203
4-Phospho-L-aspartate|C03082	258.0020383	-1	[M+HCOO]-	IXZNKTPIYKDIGG-REOHCLBHSA-N	C4H8NO7P	C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O	Aspartic acid and derivatives	138.2685291
5-Acetamidopentanoate|C03087	158.0822434	-1	[M-H]-	TZZSWAXSIGWXOS-UHFFFAOYSA-N	C7H13NO3	CC(=O)NCCCCC(=O)O	Straight chain fatty acids	135.4982678
5-Acetamidopentanoate|C03087	180.0642434	-1	[M+Na-2H]-	TZZSWAXSIGWXOS-UHFFFAOYSA-N	C7H13NO3	CC(=O)NCCCCC(=O)O	Straight chain fatty acids	137.4418058
5-Acetamidopentanoate|C03087	204.0877434	-1	[M+HCOO]-	TZZSWAXSIGWXOS-UHFFFAOYSA-N	C7H13NO3	CC(=O)NCCCCC(=O)O	Straight chain fatty acids	139.6375094
5-Hydroxymethyluracil|C03088	141.0305421	-1	[M-H]-	JDBGXEHEIRGOBU-UHFFFAOYSA-N	C5H6N2O3	C1=C(C(=O)NC(=O)N1)CO	Pyrimidones	125.8256688
5-Hydroxymethyluracil|C03088	163.0125421	-1	[M+Na-2H]-	JDBGXEHEIRGOBU-UHFFFAOYSA-N	C5H6N2O3	C1=C(C(=O)NC(=O)N1)CO	Pyrimidones	127.544412
5-Hydroxymethyluracil|C03088	187.0360421	-1	[M+HCOO]-	JDBGXEHEIRGOBU-UHFFFAOYSA-N	C5H6N2O3	C1=C(C(=O)NC(=O)N1)CO	Pyrimidones	129.4786175
5-Methylthio-D-ribose|C03089	179.03833	-1	[M-H]-	OLVVOVIFTBSBBH-JDJSBBGDSA-N	C6H12O4S	CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O	Pentoses	137.7631643
5-Methylthio-D-ribose|C03089	201.02033	-1	[M+Na-2H]-	OLVVOVIFTBSBBH-JDJSBBGDSA-N	C6H12O4S	CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O	Pentoses	139.2585889
5-Methylthio-D-ribose|C03089	225.04383	-1	[M+HCOO]-	OLVVOVIFTBSBBH-JDJSBBGDSA-N	C6H12O4S	CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O	Pentoses	140.9659746
5-Phosphoribosylamine|C03090	228.0278385	-1	[M-H]-	SKCBPEVYGOQGJN-TXICZTDVSA-N	C5H12NO7P	C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O	Pentose phosphates	140.5696236
5-Phosphoribosylamine|C03090	250.0098385	-1	[M+Na-2H]-	SKCBPEVYGOQGJN-TXICZTDVSA-N	C5H12NO7P	C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O	Pentose phosphates	141.2320387
5-Phosphoribosylamine|C03090	274.0333385	-1	[M+HCOO]-	SKCBPEVYGOQGJN-TXICZTDVSA-N	C5H12NO7P	C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O	Pentose phosphates	142.0408837
5beta-Cholestan-3-one|C03091	385.3475665	-1	[M-H]-	PESKGJQREUXSRR-JDIFZLMISA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C	Cholesterols and derivatives	202.8453607
5beta-Cholestan-3-one|C03091	407.3295665	-1	[M+Na-2H]-	PESKGJQREUXSRR-JDIFZLMISA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C	Cholesterols and derivatives	204.6086439
5beta-Cholestan-3-one|C03091	431.3530665	-1	[M+HCOO]-	PESKGJQREUXSRR-JDIFZLMISA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C	Cholesterols and derivatives	206.705766
6-endo-Hydroxycineole|C03092	169.12338	-1	[M-H]-	YVCUGZBVCHODNB-ZCUBBSJVSA-N	C10H18O2	CC1(C2CCC(O1)([C@H](C2)O)C)C	Oxanes	142.221279
6-endo-Hydroxycineole|C03092	191.10538	-1	[M+Na-2H]-	YVCUGZBVCHODNB-ZCUBBSJVSA-N	C10H18O2	CC1(C2CCC(O1)([C@H](C2)O)C)C	Oxanes	143.2485937
6-endo-Hydroxycineole|C03092	215.12888	-1	[M+HCOO]-	YVCUGZBVCHODNB-ZCUBBSJVSA-N	C10H18O2	CC1(C2CCC(O1)([C@H](C2)O)C)C	Oxanes	144.457021
7,8-Dihydroxycoumarin|C03093	177.0193087	-1	[M-H]-	ATEFPOUAMCWAQS-UHFFFAOYSA-N	C9H6O4	C1=CC(=C(C2=C1C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	132.7052217
7,8-Dihydroxycoumarin|C03093	199.0013087	-1	[M+Na-2H]-	ATEFPOUAMCWAQS-UHFFFAOYSA-N	C9H6O4	C1=CC(=C(C2=C1C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	132.9616194
7,8-Dihydroxycoumarin|C03093	223.0248087	-1	[M+HCOO]-	ATEFPOUAMCWAQS-UHFFFAOYSA-N	C9H6O4	C1=CC(=C(C2=C1C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	133.3215479
Benzyl isothiocyanate|C03098	148.0226203	-1	[M-H]-	MDKCFLQDBWCQCV-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CN=C=S	Benzene and substituted derivatives	129.621367
Benzyl isothiocyanate|C03098	170.0046203	-1	[M+Na-2H]-	MDKCFLQDBWCQCV-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CN=C=S	Benzene and substituted derivatives	131.2900556
Benzyl isothiocyanate|C03098	194.0281203	-1	[M+HCOO]-	MDKCFLQDBWCQCV-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CN=C=S	Benzene and substituted derivatives	133.1788071
Cytidine 2'-phosphate|C03104	322.0445512	-1	[M-H]-	YQUAKORMLHPSLZ-XVFCMESISA-N	C9H14N3O8P	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O	Pentose phosphates	163.1475237
Cytidine 2'-phosphate|C03104	344.0265512	-1	[M+Na-2H]-	YQUAKORMLHPSLZ-XVFCMESISA-N	C9H14N3O8P	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O	Pentose phosphates	162.9691033
Cytidine 2'-phosphate|C03104	368.0500512	-1	[M+HCOO]-	YQUAKORMLHPSLZ-XVFCMESISA-N	C9H14N3O8P	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O	Pentose phosphates	162.889267
Deacetylcephalosporin C|C03112	372.0870711	-1	[M-H]-	XWCFYHBHOFBVIV-JWKOBGCHSA-N	C14H19N3O7S	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO	Cephalosporins	180.4403193
Deacetylcephalosporin C|C03112	394.0690711	-1	[M+Na-2H]-	XWCFYHBHOFBVIV-JWKOBGCHSA-N	C14H19N3O7S	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO	Cephalosporins	180.3112737
Deacetylcephalosporin C|C03112	418.0925711	-1	[M+HCOO]-	XWCFYHBHOFBVIV-JWKOBGCHSA-N	C14H19N3O7S	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO	Cephalosporins	180.3070485
Diisopropyl phosphate|C03113	181.0634957	-1	[M-H]-	WZPMZMCZAGFKOC-UHFFFAOYSA-N	C6H15O4P	CC(C)OP(=O)(O)OC(C)C	Dialkyl phosphates	139.1155804
Diisopropyl phosphate|C03113	203.0454957	-1	[M+Na-2H]-	WZPMZMCZAGFKOC-UHFFFAOYSA-N	C6H15O4P	CC(C)OP(=O)(O)OC(C)C	Dialkyl phosphates	141.3755168
Diisopropyl phosphate|C03113	227.0689957	-1	[M+HCOO]-	WZPMZMCZAGFKOC-UHFFFAOYSA-N	C6H15O4P	CC(C)OP(=O)(O)OC(C)C	Dialkyl phosphates	143.9132033
Dimethylbenzimidazole|C03114	145.0770984	-1	[M-H]-	LJUQGASMPRMWIW-UHFFFAOYSA-N	C9H10N2	CC1=CC2=C(C=C1C)N=CN2	Benzimidazoles	129.8573854
Dimethylbenzimidazole|C03114	167.0590984	-1	[M+Na-2H]-	LJUQGASMPRMWIW-UHFFFAOYSA-N	C9H10N2	CC1=CC2=C(C=C1C)N=CN2	Benzimidazoles	130.797262
Dimethylbenzimidazole|C03114	191.0825984	-1	[M+HCOO]-	LJUQGASMPRMWIW-UHFFFAOYSA-N	C9H10N2	CC1=CC2=C(C=C1C)N=CN2	Benzimidazoles	131.8936477
Farnesyl triphosphate|C03115	461.0900573	-1	[M-H]-	QIOOKVHMPPJVHS-YFVJMOTDSA-N	C15H29O10P3	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)OP(=O)(O)O)/C)/C)C	Sesquiterpenoids	201.0854139
Farnesyl triphosphate|C03115	483.0720573	-1	[M+Na-2H]-	QIOOKVHMPPJVHS-YFVJMOTDSA-N	C15H29O10P3	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)OP(=O)(O)O)/C)/C)C	Sesquiterpenoids	202.7852028
Farnesyl triphosphate|C03115	507.0955573	-1	[M+HCOO]-	QIOOKVHMPPJVHS-YFVJMOTDSA-N	C15H29O10P3	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)OP(=O)(O)O)/C)/C)C	Sesquiterpenoids	204.7993582
beta-L-Aspartylhydroxamate|C03124	147.0411068	-1	[M-H]-	ZBYVTTSIVDYQSO-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)C(=O)NO	L-alpha-amino acids	124.2658974
beta-L-Aspartylhydroxamate|C03124	169.0231068	-1	[M+Na-2H]-	ZBYVTTSIVDYQSO-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)C(=O)NO	L-alpha-amino acids	126.4048108
beta-L-Aspartylhydroxamate|C03124	193.0466068	-1	[M+HCOO]-	ZBYVTTSIVDYQSO-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)C(=O)NO	L-alpha-amino acids	128.7991563
L-Iduronate 2-sulfate|C03126	272.9921676	-1	[M-H]-	COJBCAMFZDFGFK-HNFCZKTMSA-N	C6H10O10S	[C@@H]1([C@@H]([C@@H](OC([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O	Glucuronic acid derivatives	146.964834
L-Iduronate 2-sulfate|C03126	294.9741676	-1	[M+Na-2H]-	COJBCAMFZDFGFK-HNFCZKTMSA-N	C6H10O10S	[C@@H]1([C@@H]([C@@H](OC([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O	Glucuronic acid derivatives	147.0314967
L-Iduronate 2-sulfate|C03126	318.9976676	-1	[M+HCOO]-	COJBCAMFZDFGFK-HNFCZKTMSA-N	C6H10O10S	[C@@H]1([C@@H]([C@@H](OC([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O	Glucuronic acid derivatives	147.2034814
N,N-Dimethylformamide|C03134	72.0454639	-1	[M-H]-	ZMXDDKWLCZADIW-UHFFFAOYSA-N	C3H7NO	CN(C)C=O	Tertiary carboxylic acid amides	129.6983565
N,N-Dimethylformamide|C03134	94.0274639	-1	[M+Na-2H]-	ZMXDDKWLCZADIW-UHFFFAOYSA-N	C3H7NO	CN(C)C=O	Tertiary carboxylic acid amides	135.5156913
N,N-Dimethylformamide|C03134	118.0509639	-1	[M+HCOO]-	ZMXDDKWLCZADIW-UHFFFAOYSA-N	C3H7NO	CN(C)C=O	Tertiary carboxylic acid amides	141.893015
N-Acetyl-D-tryptophan|C03137	245.0931424	-1	[M-H]-	DZTHIGRZJZPRDV-GFCCVEGCSA-N	C13H14N2O3	CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O	N-acyl-alpha amino acids	158.0781205
N-Acetyl-D-tryptophan|C03137	267.0751424	-1	[M+Na-2H]-	DZTHIGRZJZPRDV-GFCCVEGCSA-N	C13H14N2O3	CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O	N-acyl-alpha amino acids	158.0200547
N-Acetyl-D-tryptophan|C03137	291.0986424	-1	[M+HCOO]-	DZTHIGRZJZPRDV-GFCCVEGCSA-N	C13H14N2O3	CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O	N-acyl-alpha amino acids	158.0676615
N-Amidino-L-aspartate|C03139	174.0520058	-1	[M-H]-	VVHOUVWJCQOYGG-REOHCLBHSA-N	C5H9N3O4	C([C@@H](C(=O)O)N=C(N)N)C(=O)O	Aspartic acid and derivatives	131.5739393
N-Amidino-L-aspartate|C03139	196.0340058	-1	[M+Na-2H]-	VVHOUVWJCQOYGG-REOHCLBHSA-N	C5H9N3O4	C([C@@H](C(=O)O)N=C(N)N)C(=O)O	Aspartic acid and derivatives	133.1066175
N-Amidino-L-aspartate|C03139	220.0575058	-1	[M+HCOO]-	VVHOUVWJCQOYGG-REOHCLBHSA-N	C5H9N3O4	C([C@@H](C(=O)O)N=C(N)N)C(=O)O	Aspartic acid and derivatives	134.848327
N-Amidino-L-glutamate|C03140	188.0676559	-1	[M-H]-	RHVVRMJOHATSPD-VKHMYHEASA-N	C6H11N3O4	C(CC(=O)O)[C@@H](C(=O)O)N=C(N)N	Glutamic acid and derivatives	136.4535038
N-Amidino-L-glutamate|C03140	210.0496559	-1	[M+Na-2H]-	RHVVRMJOHATSPD-VKHMYHEASA-N	C6H11N3O4	C(CC(=O)O)[C@@H](C(=O)O)N=C(N)N	Glutamic acid and derivatives	137.7097495
N-Amidino-L-glutamate|C03140	234.0731559	-1	[M+HCOO]-	RHVVRMJOHATSPD-VKHMYHEASA-N	C6H11N3O4	C(CC(=O)O)[C@@H](C(=O)O)N=C(N)N	Glutamic acid and derivatives	139.1590938
N-Benzoylanthranilate|C03141	240.0665933	-1	[M-H]-	WXVLIIDDWFGYCV-UHFFFAOYSA-N	C14H11NO3	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O	Benzoic acids	154.9963751
N-Benzoylanthranilate|C03141	262.0485933	-1	[M+Na-2H]-	WXVLIIDDWFGYCV-UHFFFAOYSA-N	C14H11NO3	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O	Benzoic acids	154.6204873
N-Benzoylanthranilate|C03141	286.0720933	-1	[M+HCOO]-	WXVLIIDDWFGYCV-UHFFFAOYSA-N	C14H11NO3	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O	Benzoic acids	154.3102832
N-D-Glucosylarylamine|C03142	254.1033728	-1	[M-H]-	LKZGXPMJCWRGTC-RMPHRYRLSA-N	C12H17NO5	C1=CC=C(C=C1)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	NA	157.8274211
N-D-Glucosylarylamine|C03142	276.0853728	-1	[M+Na-2H]-	LKZGXPMJCWRGTC-RMPHRYRLSA-N	C12H17NO5	C1=CC=C(C=C1)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	NA	157.8898377
N-D-Glucosylarylamine|C03142	300.1088728	-1	[M+HCOO]-	LKZGXPMJCWRGTC-RMPHRYRLSA-N	C12H17NO5	C1=CC=C(C=C1)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	NA	158.066365
N-Formylmethionine|C03145	176.0386643	-1	[M-H]-	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	C6H11NO3S	CSCC[C@@H](C(=O)O)NC=O	Methionine and derivatives	138.3984365
N-Formylmethionine|C03145	198.0206643	-1	[M+Na-2H]-	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	C6H11NO3S	CSCC[C@@H](C(=O)O)NC=O	Methionine and derivatives	140.3539518
N-Formylmethionine|C03145	222.0441643	-1	[M+HCOO]-	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	C6H11NO3S	CSCC[C@@H](C(=O)O)NC=O	Methionine and derivatives	142.5599469
N-Glycolyl-D-glucosamine|C03146	236.0775519	-1	[M-H]-	KSWRTSFNOKOHBE-PNAXYBNRSA-N	C8H15NO7	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)CO)O)O)O	Acylaminosugars	148.4713937
N-Glycolyl-D-glucosamine|C03146	258.0595519	-1	[M+Na-2H]-	KSWRTSFNOKOHBE-PNAXYBNRSA-N	C8H15NO7	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)CO)O)O)O	Acylaminosugars	148.6485316
N-Glycolyl-D-glucosamine|C03146	282.0830519	-1	[M+HCOO]-	KSWRTSFNOKOHBE-PNAXYBNRSA-N	C8H15NO7	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)CO)O)O)O	Acylaminosugars	148.9401396
N-Malonylanthranilate|C03147	222.0407725	-1	[M-H]-	ZDSSCYCDBASEJQ-UHFFFAOYSA-N	C10H9NO5	C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(=O)O	Acylaminobenzoic acid and derivatives	145.7447807
N-Malonylanthranilate|C03147	244.0227725	-1	[M+Na-2H]-	ZDSSCYCDBASEJQ-UHFFFAOYSA-N	C10H9NO5	C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(=O)O	Acylaminobenzoic acid and derivatives	146.0013413
N-Malonylanthranilate|C03147	268.0462725	-1	[M+HCOO]-	ZDSSCYCDBASEJQ-UHFFFAOYSA-N	C10H9NO5	C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(=O)O	Acylaminobenzoic acid and derivatives	146.3717032
N-Phosphotaurocyamine|C03149	245.9954928	-1	[M-H]-	JOYGYOHHMWVUFM-UHFFFAOYSA-N	C3H10N3O6PS	C(CS(=O)(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	142.1400578
N-Phosphotaurocyamine|C03149	267.9774928	-1	[M+Na-2H]-	JOYGYOHHMWVUFM-UHFFFAOYSA-N	C3H10N3O6PS	C(CS(=O)(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	143.2822203
N-Phosphotaurocyamine|C03149	292.0009928	-1	[M+HCOO]-	JOYGYOHHMWVUFM-UHFFFAOYSA-N	C3H10N3O6PS	C(CS(=O)(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	144.6067094
Nicotinamide-beta-riboside|C03150	254.0907967	-1	[M-H]-	JLEBZPBDRKPWTD-TURQNECASA-O	C11H15N2O5	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N	Glycosylamines	156.8587941
Nicotinamide-beta-riboside|C03150	276.0727967	-1	[M+Na-2H]-	JLEBZPBDRKPWTD-TURQNECASA-O	C11H15N2O5	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N	Glycosylamines	156.478671
Nicotinamide-beta-riboside|C03150	300.0962967	-1	[M+HCOO]-	JLEBZPBDRKPWTD-TURQNECASA-O	C11H15N2O5	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N	Glycosylamines	156.1677679
N5-Methyl-L-glutamine|C03153	159.0774923	-1	[M-H]-	ONXPDKGXOOORHB-BYPYZUCNSA-N	C6H12N2O3	CNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	132.1981658
N5-Methyl-L-glutamine|C03153	181.0594923	-1	[M+Na-2H]-	ONXPDKGXOOORHB-BYPYZUCNSA-N	C6H12N2O3	CNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	134.0781249
N5-Methyl-L-glutamine|C03153	205.0829923	-1	[M+HCOO]-	ONXPDKGXOOORHB-BYPYZUCNSA-N	C6H12N2O3	CNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	136.201716
N6'-Acetylkanamycin-B|C03154	524.2573074	-1	[M-H]-	JVNRAWAXQAGKBK-HLIGCJFYSA-N	C20H39N5O11	CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N)O)O	4,6-disubstituted 2-deoxystreptamines	209.5511623
N6'-Acetylkanamycin-B|C03154	546.2393074	-1	[M+Na-2H]-	JVNRAWAXQAGKBK-HLIGCJFYSA-N	C20H39N5O11	CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N)O)O	4,6-disubstituted 2-deoxystreptamines	209.5467361
N6'-Acetylkanamycin-B|C03154	570.2628074	-1	[M+HCOO]-	JVNRAWAXQAGKBK-HLIGCJFYSA-N	C20H39N5O11	CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N)O)O	4,6-disubstituted 2-deoxystreptamines	209.712207
O-Feruloylgalactarate|C03156	385.0776115	-1	[M-H]-	JZRAOXRUPYISEN-MOEPPVLCSA-N	C16H18O11	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O	Glucuronic acid derivatives	183.0772213
O-Feruloylgalactarate|C03156	407.0596115	-1	[M+Na-2H]-	JZRAOXRUPYISEN-MOEPPVLCSA-N	C16H18O11	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O	Glucuronic acid derivatives	183.4082475
O-Feruloylgalactarate|C03156	431.0831115	-1	[M+HCOO]-	JZRAOXRUPYISEN-MOEPPVLCSA-N	C16H18O11	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O	Glucuronic acid derivatives	183.9088907
2-Succinylbenzoyl-CoA|C03160	970.1501681	-1	[M-H]-	KVAQAPQXOXTRAE-HSJNEKGZSA-N	C32H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)C4=CC=CC=C4C(=O)O)O	Acyl CoAs	270.6219658
2-Succinylbenzoyl-CoA|C03160	992.1321681	-1	[M+Na-2H]-	KVAQAPQXOXTRAE-HSJNEKGZSA-N	C32H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)C4=CC=CC=C4C(=O)O)O	Acyl CoAs	275.5188068
2-Succinylbenzoyl-CoA|C03160	1016.155668	-1	[M+HCOO]-	KVAQAPQXOXTRAE-HSJNEKGZSA-N	C32H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)C4=CC=CC=C4C(=O)O)O	Acyl CoAs	280.889279
Phenanthrene-3,4-diol|C03164	209.0607796	-1	[M-H]-	RLZZZVKAURTHCP-UHFFFAOYSA-N	C14H10O2	C1=CC=C2C(=C1)C=CC3=C2C(=C(C=C3)O)O	Phenanthrols	147.4364566
Phenanthrene-3,4-diol|C03164	231.0427796	-1	[M+Na-2H]-	RLZZZVKAURTHCP-UHFFFAOYSA-N	C14H10O2	C1=CC=C2C(=C1)C=CC3=C2C(=C(C=C3)O)O	Phenanthrols	146.8248738
Phenanthrene-3,4-diol|C03164	255.0662796	-1	[M+HCOO]-	RLZZZVKAURTHCP-UHFFFAOYSA-N	C14H10O2	C1=CC=C2C(=C1)C=CC3=C2C(=C(C=C3)O)O	Phenanthrols	146.2551086
Phosphoguanidinoacetate|C03166	196.0128571	-1	[M-H]-	UUZLOPBEONRDRY-UHFFFAOYSA-N	C3H8N3O5P	C(C(=O)O)N=C(N)NP(=O)(O)O	Alpha amino acids and derivatives	134.1637533
Phosphoguanidinoacetate|C03166	217.9948571	-1	[M+Na-2H]-	UUZLOPBEONRDRY-UHFFFAOYSA-N	C3H8N3O5P	C(C(=O)O)N=C(N)NP(=O)(O)O	Alpha amino acids and derivatives	135.7606457
Phosphoguanidinoacetate|C03166	242.0183571	-1	[M+HCOO]-	UUZLOPBEONRDRY-UHFFFAOYSA-N	C3H8N3O5P	C(C(=O)O)N=C(N)NP(=O)(O)O	Alpha amino acids and derivatives	137.569237
Phosphonoacetaldehyde|C03167	122.9852453	-1	[M-H]-	YEMKIGUKNDOZEG-UHFFFAOYSA-N	C2H5O4P	C(C=O)P(=O)(O)O	Organic phosphonic acids	124.8155655
Phosphonoacetaldehyde|C03167	144.9672453	-1	[M+Na-2H]-	YEMKIGUKNDOZEG-UHFFFAOYSA-N	C2H5O4P	C(C=O)P(=O)(O)O	Organic phosphonic acids	128.7029456
Phosphonoacetaldehyde|C03167	168.9907453	-1	[M+HCOO]-	YEMKIGUKNDOZEG-UHFFFAOYSA-N	C2H5O4P	C(C=O)P(=O)(O)O	Organic phosphonic acids	132.9846859
Pyrimidine nucleoside|C03169	212.080232	-1	[M-H]-	UAGYHIZGHDGMCY-FNCVBFRFSA-N	C9H13N2O4	C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	NA	145.8154289
Pyrimidine nucleoside|C03169	234.062232	-1	[M+Na-2H]-	UAGYHIZGHDGMCY-FNCVBFRFSA-N	C9H13N2O4	C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	NA	145.7451235
Pyrimidine nucleoside|C03169	258.085732	-1	[M+HCOO]-	UAGYHIZGHDGMCY-FNCVBFRFSA-N	C9H13N2O4	C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	NA	145.7591668
Trypanothione disulfide|C03170	720.2814311	-1	[M-H]-	LZMSXDHGHZKXJD-VJANTYMQSA-N	C27H47N9O10S2	C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N	Cyclic peptides	232.3351685
Trypanothione disulfide|C03170	742.2634311	-1	[M+Na-2H]-	LZMSXDHGHZKXJD-VJANTYMQSA-N	C27H47N9O10S2	C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N	Cyclic peptides	234.8687933
Trypanothione disulfide|C03170	766.2869311	-1	[M+HCOO]-	LZMSXDHGHZKXJD-VJANTYMQSA-N	C27H47N9O10S2	C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N	Cyclic peptides	237.7797507
S-Methyl-L-methionine|C03172	163.0672248	-1	[M-H]-	YDBYJHTYSHBBAU-YFKPBYRVSA-O	C6H14NO2S	C[S+](C)CC[C@@H](C(=O)O)N	Methionine and derivatives	139.988353
S-Methyl-L-methionine|C03172	185.0492248	-1	[M+Na-2H]-	YDBYJHTYSHBBAU-YFKPBYRVSA-O	C6H14NO2S	C[S+](C)CC[C@@H](C(=O)O)N	Methionine and derivatives	142.3028572
S-Methyl-L-methionine|C03172	209.0727248	-1	[M+HCOO]-	YDBYJHTYSHBBAU-YFKPBYRVSA-O	C6H14NO2S	C[S+](C)CC[C@@H](C(=O)O)N	Methionine and derivatives	144.8991282
S-Methylthioglycolate|C03173	105.0015505	-1	[M-H]-	HGTBAIVLETUVCG-UHFFFAOYSA-N	C3H6O2S	CSCC(=O)O	Straight chain fatty acids	133.3281671
S-Methylthioglycolate|C03173	126.9835505	-1	[M+Na-2H]-	HGTBAIVLETUVCG-UHFFFAOYSA-N	C3H6O2S	CSCC(=O)O	Straight chain fatty acids	137.9848191
S-Methylthioglycolate|C03173	151.0070505	-1	[M+HCOO]-	HGTBAIVLETUVCG-UHFFFAOYSA-N	C3H6O2S	CSCC(=O)O	Straight chain fatty acids	143.104602
S-Succinylglutathione|C03174	406.0925504	-1	[M-H]-	CEWPGJBJGGBRQM-YUMQZZPRSA-N	C14H21N3O9S	C(CC(=O)N[C@@H](CSC(=O)CCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	185.1266638
S-Succinylglutathione|C03174	428.0745504	-1	[M+Na-2H]-	CEWPGJBJGGBRQM-YUMQZZPRSA-N	C14H21N3O9S	C(CC(=O)N[C@@H](CSC(=O)CCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	185.5541771
S-Succinylglutathione|C03174	452.0980504	-1	[M+HCOO]-	CEWPGJBJGGBRQM-YUMQZZPRSA-N	C14H21N3O9S	C(CC(=O)N[C@@H](CSC(=O)CCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	186.1577837
Shikimate 3-phosphate|C03175	253.011854	-1	[M-H]-	QYOJSKGCWNAKGW-PBXRRBTRSA-N	C7H11O8P	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O	Monoalkyl phosphates	145.882999
Shikimate 3-phosphate|C03175	274.993854	-1	[M+Na-2H]-	QYOJSKGCWNAKGW-PBXRRBTRSA-N	C7H11O8P	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O	Monoalkyl phosphates	146.23353
Shikimate 3-phosphate|C03175	299.017354	-1	[M+HCOO]-	QYOJSKGCWNAKGW-PBXRRBTRSA-N	C7H11O8P	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O	Monoalkyl phosphates	146.7088449
Steroid hydroperoxide|C03176	291.2329305	-1	[M-H]-	HJVRTUSHHWYOIN-UHFFFAOYSA-N	C19H32O2	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)OO	Androstane steroids	179.4830107
Steroid hydroperoxide|C03176	313.2149305	-1	[M+Na-2H]-	HJVRTUSHHWYOIN-UHFFFAOYSA-N	C19H32O2	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)OO	Androstane steroids	179.7617996
Steroid hydroperoxide|C03176	337.2384305	-1	[M+HCOO]-	HJVRTUSHHWYOIN-UHFFFAOYSA-N	C19H32O2	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)OO	Androstane steroids	180.2049911
Streptamine phosphate|C03177	257.0543876	-1	[M-H]-	JOZGBZPOJJCPEP-XGNJAFTASA-N	C6H15N2O7P	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)OP(=O)(O)O)O)N	Aminocyclitols	146.4802442
Streptamine phosphate|C03177	279.0363876	-1	[M+Na-2H]-	JOZGBZPOJJCPEP-XGNJAFTASA-N	C6H15N2O7P	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)OP(=O)(O)O)O)N	Aminocyclitols	146.6779916
Streptamine phosphate|C03177	303.0598876	-1	[M+HCOO]-	JOZGBZPOJJCPEP-XGNJAFTASA-N	C6H15N2O7P	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)OP(=O)(O)O)O)N	Aminocyclitols	146.9862203
Tetrahydroxypteridine|C03178	195.0159546	-1	[M-H]-	MVKRISPIRVEPFM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)C(=O)N1)NC(=O)NC2=O	Pteridines and derivatives	136.6279968
Tetrahydroxypteridine|C03178	216.9979546	-1	[M+Na-2H]-	MVKRISPIRVEPFM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)C(=O)N1)NC(=O)NC2=O	Pteridines and derivatives	136.7827828
Tetrahydroxypteridine|C03178	241.0214546	-1	[M+HCOO]-	MVKRISPIRVEPFM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)C(=O)N1)NC(=O)NC2=O	Pteridines and derivatives	137.0255529
Z-Gly-Pro-Leu-Gly-Pro|C03183	572.2725635	-1	[M-H]-	DGRDYZZPQWDRBB-FKBYEOEOSA-N	C28H39N5O8	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCC3=CC=CC=C3	Oligopeptides	216.9643124
Z-Gly-Pro-Leu-Gly-Pro|C03183	594.2545635	-1	[M+Na-2H]-	DGRDYZZPQWDRBB-FKBYEOEOSA-N	C28H39N5O8	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCC3=CC=CC=C3	Oligopeptides	219.3055239
Z-Gly-Pro-Leu-Gly-Pro|C03183	618.2780635	-1	[M+HCOO]-	DGRDYZZPQWDRBB-FKBYEOEOSA-N	C28H39N5O8	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCC3=CC=CC=C3	Oligopeptides	222.0058482
Zinc protoporphyrin-9|C03184	623.164198	-1	[M-H]-	FUTVBRXUIKZACV-UHFFFAOYSA-L	C34H32N4O4Zn	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Zn+2]	NA	232.067149
Zinc protoporphyrin-9|C03184	645.146198	-1	[M+Na-2H]-	FUTVBRXUIKZACV-UHFFFAOYSA-L	C34H32N4O4Zn	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Zn+2]	NA	233.774775
Zinc protoporphyrin-9|C03184	669.169698	-1	[M+HCOO]-	FUTVBRXUIKZACV-UHFFFAOYSA-L	C34H32N4O4Zn	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Zn+2]	NA	235.8119345
dTDP-6-deoxy-beta-L-talose|C03187	547.0735416	-1	[M-H]-	ZOSQFDVXNQFKBY-ONRKHWABSA-N	C16H26N2O15P2	C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O	Pyrimidine nucleotide sugars	207.1882916
dTDP-6-deoxy-beta-L-talose|C03187	569.0555416	-1	[M+Na-2H]-	ZOSQFDVXNQFKBY-ONRKHWABSA-N	C16H26N2O15P2	C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O	Pyrimidine nucleotide sugars	208.4681433
dTDP-6-deoxy-beta-L-talose|C03187	593.0790416	-1	[M+HCOO]-	ZOSQFDVXNQFKBY-ONRKHWABSA-N	C16H26N2O15P2	C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O	Pyrimidine nucleotide sugars	210.0140107
(+)-Bornyl diphosphate|C03190	313.0611264	-1	[M-H]-	VZPAJODTZAAANV-ZCUBBSJVSA-N	C10H20O7P2	CC1(C2CCC1([C@H](C2)OP(=O)(O)OP(=O)(O)O)C)C	Bicyclic monoterpenoids	163.8731086
(+)-Bornyl diphosphate|C03190	335.0431264	-1	[M+Na-2H]-	VZPAJODTZAAANV-ZCUBBSJVSA-N	C10H20O7P2	CC1(C2CCC1([C@H](C2)OP(=O)(O)OP(=O)(O)O)C)C	Bicyclic monoterpenoids	164.2684709
(+)-Bornyl diphosphate|C03190	359.0666264	-1	[M+HCOO]-	VZPAJODTZAAANV-ZCUBBSJVSA-N	C10H20O7P2	CC1(C2CCC1([C@H](C2)OP(=O)(O)OP(=O)(O)O)C)C	Bicyclic monoterpenoids	164.8119393
(R)-1-Aminopropan-2-ol|C03194	74.06111398	-1	[M-H]-	HXKKHQJGJAFBHI-GSVOUGTGSA-N	C3H9NO	C[C@H](CN)O	1,2-aminoalcohols	130.7417662
(R)-1-Aminopropan-2-ol|C03194	96.04311398	-1	[M+Na-2H]-	HXKKHQJGJAFBHI-GSVOUGTGSA-N	C3H9NO	C[C@H](CN)O	1,2-aminoalcohols	136.3684397
(R)-1-Aminopropan-2-ol|C03194	120.066614	-1	[M+HCOO]-	HXKKHQJGJAFBHI-GSVOUGTGSA-N	C3H9NO	C[C@H](CN)O	1,2-aminoalcohols	142.543712
(R)-10-Hydroxystearate|C03195	299.2591453	-1	[M-H]-	PAZZVPKITDJCPV-QGZVFWFLSA-N	C18H36O3	CCCCCCCC[C@H](CCCCCCCCC(=O)O)O	Long-chain fatty acids	181.0128801
(R)-10-Hydroxystearate|C03195	321.2411453	-1	[M+Na-2H]-	PAZZVPKITDJCPV-QGZVFWFLSA-N	C18H36O3	CCCCCCCC[C@H](CCCCCCCCC(=O)O)O	Long-chain fatty acids	182.2396776
(R)-10-Hydroxystearate|C03195	345.2646453	-1	[M+HCOO]-	PAZZVPKITDJCPV-QGZVFWFLSA-N	C18H36O3	CCCCCCCC[C@H](CCCCCCCCC(=O)O)O	Long-chain fatty acids	183.7425096
(S)-4-Hydroxymandelate|C03198	167.0349588	-1	[M-H]-	YHXHKYRQLYQUIH-ZETCQYMHSA-N	C8H8O4	C1=CC(=CC=C1[C@@H](C(=O)O)O)O	1-hydroxy-2-unsubstituted benzenoids	132.5643271
(S)-4-Hydroxymandelate|C03198	189.0169588	-1	[M+Na-2H]-	YHXHKYRQLYQUIH-ZETCQYMHSA-N	C8H8O4	C1=CC(=CC=C1[C@@H](C(=O)O)O)O	1-hydroxy-2-unsubstituted benzenoids	133.577723
(S)-4-Hydroxymandelate|C03198	213.0404588	-1	[M+HCOO]-	YHXHKYRQLYQUIH-ZETCQYMHSA-N	C8H8O4	C1=CC(=CC=C1[C@@H](C(=O)O)O)O	1-hydroxy-2-unsubstituted benzenoids	134.7596125
1,2-Didecanoylglycerol|C03199	399.3115749	-1	[M-H]-	GNSDEDOVXZDMKM-NRFANRHFSA-N	C23H44O5	CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	1,2-diacylglycerols	202.4706901
1,2-Didecanoylglycerol|C03199	421.2935749	-1	[M+Na-2H]-	GNSDEDOVXZDMKM-NRFANRHFSA-N	C23H44O5	CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	1,2-diacylglycerols	204.2509945
1,2-Didecanoylglycerol|C03199	445.3170749	-1	[M+HCOO]-	GNSDEDOVXZDMKM-NRFANRHFSA-N	C23H44O5	CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	1,2-diacylglycerols	206.3593502
1-Hydroxy-2-naphthoate|C03203	187.0400442	-1	[M-H]-	SJJCQDRGABAVBB-UHFFFAOYSA-N	C11H8O3	C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	Naphthalenecarboxylic acids	138.562228
1-Hydroxy-2-naphthoate|C03203	209.0220442	-1	[M+Na-2H]-	SJJCQDRGABAVBB-UHFFFAOYSA-N	C11H8O3	C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	Naphthalenecarboxylic acids	138.6345133
1-Hydroxy-2-naphthoate|C03203	233.0455442	-1	[M+HCOO]-	SJJCQDRGABAVBB-UHFFFAOYSA-N	C11H8O3	C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	Naphthalenecarboxylic acids	138.7997553
10-Formyldihydrofolate|C03204	470.1429462	-1	[M-H]-	UXFQDXABPXWSTK-ZDUSSCGKSA-N	C20H21N7O7	C1C(=NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Dihydrofolic acids and derivatives	200.2056682
10-Formyldihydrofolate|C03204	492.1249462	-1	[M+Na-2H]-	UXFQDXABPXWSTK-ZDUSSCGKSA-N	C20H21N7O7	C1C(=NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Dihydrofolic acids and derivatives	200.7897646
10-Formyldihydrofolate|C03204	516.1484462	-1	[M+HCOO]-	UXFQDXABPXWSTK-ZDUSSCGKSA-N	C20H21N7O7	C1C(=NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Dihydrofolic acids and derivatives	201.5750231
11-Deoxycorticosterone|C03205	329.2121951	-1	[M-H]-	ZESRJSPZRDMNHY-YFWFAHHUSA-N	C21H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C	21-hydroxysteroids	187.9247604
11-Deoxycorticosterone|C03205	351.1941951	-1	[M+Na-2H]-	ZESRJSPZRDMNHY-YFWFAHHUSA-N	C21H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C	21-hydroxysteroids	188.3015756
11-Deoxycorticosterone|C03205	375.2176951	-1	[M+HCOO]-	ZESRJSPZRDMNHY-YFWFAHHUSA-N	C21H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C	21-hydroxysteroids	188.8629041
5a,11a-Dehydrotetracycline|C03206	441.1303158	-1	[M-H]-	NFQUDBKTIUTPKR-ILGMQVKHSA-N	C22H22N2O8	C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4O)C(=O)N)N(C)C)O)O	Tetracyclines	204.7806051
5a,11a-Dehydrotetracycline|C03206	463.1123158	-1	[M+Na-2H]-	NFQUDBKTIUTPKR-ILGMQVKHSA-N	C22H22N2O8	C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4O)C(=O)N)N(C)C)O)O	Tetracyclines	205.2265818
5a,11a-Dehydrotetracycline|C03206	487.1358158	-1	[M+HCOO]-	NFQUDBKTIUTPKR-ILGMQVKHSA-N	C22H22N2O8	C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4O)C(=O)N)N(C)C)O)O	Tetracyclines	205.86905
16-Dehydroprogesterone|C03207	311.2016304	-1	[M-H]-	VRRHHTISESGZFN-RKFFNLMFSA-N	C21H28O2	CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	20-oxosteroids	186.4360953
16-Dehydroprogesterone|C03207	333.1836304	-1	[M+Na-2H]-	VRRHHTISESGZFN-RKFFNLMFSA-N	C21H28O2	CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	20-oxosteroids	186.6563659
16-Dehydroprogesterone|C03207	357.2071304	-1	[M+HCOO]-	VRRHHTISESGZFN-RKFFNLMFSA-N	C21H28O2	CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	20-oxosteroids	187.0425149
2,2'-Dihydroxybiphenyl|C03209	185.0607796	-1	[M-H]-	IMHDGJOMLMDPJN-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C(=C1)C2=CC=CC=C2O)O	Biphenyls and derivatives	139.0162916
2,2'-Dihydroxybiphenyl|C03209	207.0427796	-1	[M+Na-2H]-	IMHDGJOMLMDPJN-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C(=C1)C2=CC=CC=C2O)O	Biphenyls and derivatives	139.0451416
2,2'-Dihydroxybiphenyl|C03209	231.0662796	-1	[M+HCOO]-	IMHDGJOMLMDPJN-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C(=C1)C2=CC=CC=C2O)O	Biphenyls and derivatives	139.1665909
Alanopine|C03210	160.0615079	-1	[M-H]-	FIOHTMQGSFVHEZ-UHFFFAOYSA-N	C6H11NO4	CC(C(=O)O)NC(C)C(=O)O	Alanine and derivatives	132.1440928
Alanopine|C03210	182.0435079	-1	[M+Na-2H]-	FIOHTMQGSFVHEZ-UHFFFAOYSA-N	C6H11NO4	CC(C(=O)O)NC(C)C(=O)O	Alanine and derivatives	134.1486989
Alanopine|C03210	206.0670079	-1	[M+HCOO]-	FIOHTMQGSFVHEZ-UHFFFAOYSA-N	C6H11NO4	CC(C(=O)O)NC(C)C(=O)O	Alanine and derivatives	136.401988
2,4-Dihydroxypteridine|C03212	163.0261254	-1	[M-H]-	UYEUUXMDVNYCAM-UHFFFAOYSA-N	C6H4N4O2	C1=CN=C2C(=N1)C(=O)NC(=O)N2	Pteridines and derivatives	130.0960407
2,4-Dihydroxypteridine|C03212	185.0081254	-1	[M+Na-2H]-	UYEUUXMDVNYCAM-UHFFFAOYSA-N	C6H4N4O2	C1=CN=C2C(=N1)C(=O)NC(=O)N2	Pteridines and derivatives	130.7002291
2,4-Dihydroxypteridine|C03212	209.0316254	-1	[M+HCOO]-	UYEUUXMDVNYCAM-UHFFFAOYSA-N	C6H4N4O2	C1=CN=C2C(=N1)C(=O)NC(=O)N2	Pteridines and derivatives	131.4249151
2-Amino-3-oxobutanoate|C03214	116.0352931	-1	[M-H]-	SAUCHDKDCUROAO-UHFFFAOYSA-N	C4H7NO3	CC(=O)C(C(=O)O)N	L-alpha-amino acids	120.7976475
2-Amino-3-oxobutanoate|C03214	138.0172931	-1	[M+Na-2H]-	SAUCHDKDCUROAO-UHFFFAOYSA-N	C4H7NO3	CC(=O)C(C(=O)O)N	L-alpha-amino acids	124.004262
2-Amino-3-oxobutanoate|C03214	162.0407931	-1	[M+HCOO]-	SAUCHDKDCUROAO-UHFFFAOYSA-N	C4H7NO3	CC(=O)C(C(=O)O)N	L-alpha-amino acids	127.5533122
2-Carboxy-D-arabinitol|C03215	195.0510028	-1	[M-H]-	XONDRGRALZTVKD-ZMIZWQJLSA-N	C6H12O7	C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O	Hydroxy fatty acids	133.2216951
2-Carboxy-D-arabinitol|C03215	217.0330028	-1	[M+Na-2H]-	XONDRGRALZTVKD-ZMIZWQJLSA-N	C6H12O7	C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O	Hydroxy fatty acids	134.3435721
2-Carboxy-D-arabinitol|C03215	241.0565028	-1	[M+HCOO]-	XONDRGRALZTVKD-ZMIZWQJLSA-N	C6H12O7	C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O	Hydroxy fatty acids	135.6450863
2-Hydroxy-3-oxoadipate|C03217	175.024788	-1	[M-H]-	DVIFFQAOYQDXGL-UHFFFAOYSA-N	C6H8O6	C(CC(=O)O)C(=O)C(C(=O)O)O	Medium-chain keto acids and derivatives	131.7126222
2-Hydroxy-3-oxoadipate|C03217	197.006788	-1	[M+Na-2H]-	DVIFFQAOYQDXGL-UHFFFAOYSA-N	C6H8O6	C(CC(=O)O)C(=O)C(C(=O)O)O	Medium-chain keto acids and derivatives	133.1191992
2-Hydroxy-3-oxoadipate|C03217	221.030288	-1	[M+HCOO]-	DVIFFQAOYQDXGL-UHFFFAOYSA-N	C6H8O6	C(CC(=O)O)C(=O)C(C(=O)O)O	Medium-chain keto acids and derivatives	134.7288252
2-Methylaminoadenosine|C03218	295.1160031	-1	[M-H]-	UZWXAPMSNDKDNK-KQYNXXCUSA-N	C11H16N6O4	CNC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	167.4938886
2-Methylaminoadenosine|C03218	317.0980031	-1	[M+Na-2H]-	UZWXAPMSNDKDNK-KQYNXXCUSA-N	C11H16N6O4	CNC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	167.108733
2-Methylaminoadenosine|C03218	341.1215031	-1	[M+HCOO]-	UZWXAPMSNDKDNK-KQYNXXCUSA-N	C11H16N6O4	CNC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	166.8046432
(E)-2-Methylpropanal oxime|C03219	86.06111398	-1	[M-H]-	SYJPAKDNFZLSMV-HWKANZROSA-N	C4H9NO	CC(C)/C=N/O	Aldoximes	127.6603076
(E)-2-Methylpropanal oxime|C03219	108.043114	-1	[M+Na-2H]-	SYJPAKDNFZLSMV-HWKANZROSA-N	C4H9NO	CC(C)/C=N/O	Aldoximes	132.3842549
(E)-2-Methylpropanal oxime|C03219	132.066614	-1	[M+HCOO]-	SYJPAKDNFZLSMV-HWKANZROSA-N	C4H9NO	CC(C)/C=N/O	Aldoximes	137.5811358
2-trans-Dodecenoyl-CoA|C03221	946.2593247	-1	[M-H]-	IRFYVBULXZMEDE-DEEZISNZSA-N	C33H56N7O17P3S	CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	282.3465131
2-trans-Dodecenoyl-CoA|C03221	968.2413247	-1	[M+Na-2H]-	IRFYVBULXZMEDE-DEEZISNZSA-N	C33H56N7O17P3S	CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	287.9100682
2-trans-Dodecenoyl-CoA|C03221	992.2648247	-1	[M+HCOO]-	IRFYVBULXZMEDE-DEEZISNZSA-N	C33H56N7O17P3S	CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	294.0066941
3,4-Dihydroxyphthalate|C03223	197.009138	-1	[M-H]-	QXGJCWSBOZXWOV-UHFFFAOYSA-N	C8H6O6	C1=CC(=C(C(=C1C(=O)O)C(=O)O)O)O	Hydroxybenzoic acid derivatives	135.1250056
3,4-Dihydroxyphthalate|C03223	218.991138	-1	[M+Na-2H]-	QXGJCWSBOZXWOV-UHFFFAOYSA-N	C8H6O6	C1=CC(=C(C(=C1C(=O)O)C(=O)O)O)O	Hydroxybenzoic acid derivatives	135.6279023
3,4-Dihydroxyphthalate|C03223	243.014638	-1	[M+HCOO]-	QXGJCWSBOZXWOV-UHFFFAOYSA-N	C8H6O6	C1=CC(=C(C(=C1C(=O)O)C(=O)O)O)O	Hydroxybenzoic acid derivatives	136.2547629
3,5-Dibromo-L-tyrosine|C03224	335.8876174	-1	[M-H]-	COESHZUDRKCEPA-ZETCQYMHSA-N	C9H9Br2NO3	C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N	Tyrosine and derivatives	156.7979205
3,5-Dibromo-L-tyrosine|C03224	357.8696174	-1	[M+Na-2H]-	COESHZUDRKCEPA-ZETCQYMHSA-N	C9H9Br2NO3	C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N	Tyrosine and derivatives	157.8600088
3,5-Dibromo-L-tyrosine|C03224	381.8931174	-1	[M+HCOO]-	COESHZUDRKCEPA-ZETCQYMHSA-N	C9H9Br2NO3	C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N	Tyrosine and derivatives	159.1228722
3,5-Dinitro-L-tyrosine|C03225	270.0367497	-1	[M-H]-	SAZOSDSFLRXREA-YFKPBYRVSA-N	C9H9N3O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N	Tyrosine and derivatives	152.2332589
3,5-Dinitro-L-tyrosine|C03225	292.0187497	-1	[M+Na-2H]-	SAZOSDSFLRXREA-YFKPBYRVSA-N	C9H9N3O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N	Tyrosine and derivatives	152.0383266
3,5-Dinitro-L-tyrosine|C03225	316.0422497	-1	[M+HCOO]-	SAZOSDSFLRXREA-YFKPBYRVSA-N	C9H9N3O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N	Tyrosine and derivatives	151.9312861
3-Demethylubiquinone-9|C03226	779.5983617	-1	[M-H]-	LZKVMWWDBKAUIK-NSCWJZNLSA-N	C53H80O4	CC1=C(C(=C(C(=O)C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	NA	250.9972638
3-Demethylubiquinone-9|C03226	801.5803617	-1	[M+Na-2H]-	LZKVMWWDBKAUIK-NSCWJZNLSA-N	C53H80O4	CC1=C(C(=C(C(=O)C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	NA	255.2034241
3-Demethylubiquinone-9|C03226	825.6038617	-1	[M+HCOO]-	LZKVMWWDBKAUIK-NSCWJZNLSA-N	C53H80O4	CC1=C(C(=C(C(=O)C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	NA	259.8716161
3-Hydroxycyclohexanone|C03228	113.0607796	-1	[M-H]-	TWEVQGUWCLBRMJ-UHFFFAOYSA-N	C6H10O2	C1CC(CC(=O)C1)O	Cyclic alcohols and derivatives	122.160981
3-Hydroxycyclohexanone|C03228	135.0427796	-1	[M+Na-2H]-	TWEVQGUWCLBRMJ-UHFFFAOYSA-N	C6H10O2	C1CC(CC(=O)C1)O	Cyclic alcohols and derivatives	124.7647437
3-Hydroxycyclohexanone|C03228	159.0662796	-1	[M+HCOO]-	TWEVQGUWCLBRMJ-UHFFFAOYSA-N	C6H10O2	C1CC(CC(=O)C1)O	Cyclic alcohols and derivatives	127.6608903
(Indol-3-yl)glycolaldehyde|C03230	174.0560286	-1	[M-H]-	XKZDNWMDLGQXML-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)C(C=O)O	3-alkylindoles	137.4826244
(Indol-3-yl)glycolaldehyde|C03230	196.0380286	-1	[M+Na-2H]-	XKZDNWMDLGQXML-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)C(C=O)O	3-alkylindoles	137.8687743
(Indol-3-yl)glycolaldehyde|C03230	220.0615286	-1	[M+HCOO]-	XKZDNWMDLGQXML-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)C(C=O)O	3-alkylindoles	138.3741331
3-Methylglutaconyl-CoA|C03231	892.1396033	-1	[M-H]-	GXKSHRDAHFLWPN-RKYLSHMCSA-N	C27H42N7O19P3S	C/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/CC(=O)O	Acyl CoAs	260.6694233
3-Methylglutaconyl-CoA|C03231	914.1216033	-1	[M+Na-2H]-	GXKSHRDAHFLWPN-RKYLSHMCSA-N	C27H42N7O19P3S	C/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/CC(=O)O	Acyl CoAs	265.0877027
3-Methylglutaconyl-CoA|C03231	938.1451033	-1	[M+HCOO]-	GXKSHRDAHFLWPN-RKYLSHMCSA-N	C27H42N7O19P3S	C/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/CC(=O)O	Acyl CoAs	269.9676611
3-Phosphonooxypyruvate|C03232	182.9699892	-1	[M-H]-	LFLUCDOSQPJJBE-UHFFFAOYSA-N	C3H5O7P	C(C(=O)C(=O)O)OP(=O)(O)O	Glycerone phosphates	129.094436
3-Phosphonooxypyruvate|C03232	204.9519892	-1	[M+Na-2H]-	LFLUCDOSQPJJBE-UHFFFAOYSA-N	C3H5O7P	C(C(=O)C(=O)O)OP(=O)(O)O	Glycerone phosphates	130.9131231
3-Phosphonooxypyruvate|C03232	228.9754892	-1	[M+HCOO]-	LFLUCDOSQPJJBE-UHFFFAOYSA-N	C3H5O7P	C(C(=O)C(=O)O)OP(=O)(O)O	Glycerone phosphates	132.9586927
4,5-Dihydroxyphthalate|C03233	197.009138	-1	[M-H]-	YZBCICVNBHNLTK-UHFFFAOYSA-N	C8H6O6	C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	135.1153107
4,5-Dihydroxyphthalate|C03233	218.991138	-1	[M+Na-2H]-	YZBCICVNBHNLTK-UHFFFAOYSA-N	C8H6O6	C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	135.6188596
4,5-Dihydroxyphthalate|C03233	243.014638	-1	[M+HCOO]-	YZBCICVNBHNLTK-UHFFFAOYSA-N	C8H6O6	C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	136.2464288
4-Hydroxypheoxyacetate|C03235	167.0349588	-1	[M-H]-	PKGWLCZTTHWKIZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=CC=C1O)OCC(=O)O	Phenoxyacetic acid derivatives	134.2160242
4-Hydroxypheoxyacetate|C03235	189.0169588	-1	[M+Na-2H]-	PKGWLCZTTHWKIZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=CC=C1O)OCC(=O)O	Phenoxyacetic acid derivatives	135.2829396
4-Hydroxypheoxyacetate|C03235	213.0404588	-1	[M+HCOO]-	PKGWLCZTTHWKIZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=CC=C1O)OCC(=O)O	Phenoxyacetic acid derivatives	136.5197166
5-Hydroxypentanoyl-CoA|C03237	866.1603388	-1	[M-H]-	AMSWDUXCNHIVFP-ZMHDXICWSA-N	C26H44N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCO)O	2,3,4-saturated fatty acyl CoAs	256.0379044
5-Hydroxypentanoyl-CoA|C03237	888.1423388	-1	[M+Na-2H]-	AMSWDUXCNHIVFP-ZMHDXICWSA-N	C26H44N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCO)O	2,3,4-saturated fatty acyl CoAs	260.2665787
5-Hydroxypentanoyl-CoA|C03237	912.1658388	-1	[M+HCOO]-	AMSWDUXCNHIVFP-ZMHDXICWSA-N	C26H44N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCO)O	2,3,4-saturated fatty acyl CoAs	264.9530609
6-Amino-2-oxohexanoate|C03239	144.0665933	-1	[M-H]-	GWENQMVPLJAMAE-UHFFFAOYSA-N	C6H11NO3	C(CCN)CC(=O)C(=O)O	Medium-chain keto acids and derivatives	129.5457251
6-Amino-2-oxohexanoate|C03239	166.0485933	-1	[M+Na-2H]-	GWENQMVPLJAMAE-UHFFFAOYSA-N	C6H11NO3	C(CCN)CC(=O)C(=O)O	Medium-chain keto acids and derivatives	131.7138679
6-Amino-2-oxohexanoate|C03239	190.0720933	-1	[M+HCOO]-	GWENQMVPLJAMAE-UHFFFAOYSA-N	C6H11NO3	C(CCN)CC(=O)C(=O)O	Medium-chain keto acids and derivatives	134.1493903
6-Deoxyerythronolide B|C03240	385.2595392	-1	[M-H]-	HQZOLNNEQAKEHT-IBBGRPSASA-N	C21H38O6	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C	Macrolides and analogues	202.1824428
6-Deoxyerythronolide B|C03240	407.2415392	-1	[M+Na-2H]-	HQZOLNNEQAKEHT-IBBGRPSASA-N	C21H38O6	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C	Macrolides and analogues	203.8488115
6-Deoxyerythronolide B|C03240	431.2650392	-1	[M+HCOO]-	HQZOLNNEQAKEHT-IBBGRPSASA-N	C21H38O6	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C	Macrolides and analogues	205.8297735
6-Hydroxyhexan-6-olide|C03241	129.0556943	-1	[M-H]-	FXIBGWAZMBWMLW-UHFFFAOYSA-N	C6H10O3	C1CCC(=O)OC(C1)O	Lactones	124.2474565
6-Hydroxyhexan-6-olide|C03241	151.0376943	-1	[M+Na-2H]-	FXIBGWAZMBWMLW-UHFFFAOYSA-N	C6H10O3	C1CCC(=O)OC(C1)O	Lactones	126.3147765
6-Hydroxyhexan-6-olide|C03241	175.0611943	-1	[M+HCOO]-	FXIBGWAZMBWMLW-UHFFFAOYSA-N	C6H10O3	C1CCC(=O)OC(C1)O	Lactones	128.6336106
Dihomo-gamma-linolenate|C03242	305.2485806	-1	[M-H]-	HOBAELRKJCKHQD-QNEBEIHSSA-N	C20H34O2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O	Long-chain fatty acids	185.1978027
Dihomo-gamma-linolenate|C03242	327.2305806	-1	[M+Na-2H]-	HOBAELRKJCKHQD-QNEBEIHSSA-N	C20H34O2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O	Long-chain fatty acids	187.0801489
Dihomo-gamma-linolenate|C03242	351.2540806	-1	[M+HCOO]-	HOBAELRKJCKHQD-QNEBEIHSSA-N	C20H34O2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O	Long-chain fatty acids	189.3036329
9,10-Phenanthroquinone|C03243	207.0451296	-1	[M-H]-	YYVYAPXYZVYDHN-UHFFFAOYSA-N	C14H8O2	C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O	Phenanthraquinones	146.7048148
9,10-Phenanthroquinone|C03243	229.0271296	-1	[M+Na-2H]-	YYVYAPXYZVYDHN-UHFFFAOYSA-N	C14H8O2	C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O	Phenanthraquinones	146.064307
9,10-Phenanthroquinone|C03243	253.0506296	-1	[M+HCOO]-	YYVYAPXYZVYDHN-UHFFFAOYSA-N	C14H8O2	C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O	Phenanthraquinones	145.4615895
ADPribose 2'-phosphate|C03246	638.0307044	-1	[M-H]-	ICNHOLCERMYLRZ-KEOHHSTQSA-N	C15H24N5O17P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O	Purine nucleotide sugars	214.8323745
ADPribose 2'-phosphate|C03246	660.0127044	-1	[M+Na-2H]-	ICNHOLCERMYLRZ-KEOHHSTQSA-N	C15H24N5O17P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O	Purine nucleotide sugars	216.1049581
ADPribose 2'-phosphate|C03246	684.0362044	-1	[M+HCOO]-	ICNHOLCERMYLRZ-KEOHHSTQSA-N	C15H24N5O17P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O	Purine nucleotide sugars	217.6395637
Acetylenedicarboxylate|C03248	112.9880086	-1	[M-H]-	YTIVTFGABIZHHX-UHFFFAOYSA-N	C4H2O4	C(#CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	119.4662456
Acetylenedicarboxylate|C03248	134.9700086	-1	[M+Na-2H]-	YTIVTFGABIZHHX-UHFFFAOYSA-N	C4H2O4	C(#CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	122.5413721
Acetylenedicarboxylate|C03248	158.9935086	-1	[M+HCOO]-	YTIVTFGABIZHHX-UHFFFAOYSA-N	C4H2O4	C(#CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	125.9436646
Aldohexose 6-phosphate|C03251	259.0224187	-1	[M-H]-	VFRROHXSMXFLSN-SLPGGIOYSA-N	C6H13O9P	C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	147.0630547
Aldohexose 6-phosphate|C03251	281.0044187	-1	[M+Na-2H]-	VFRROHXSMXFLSN-SLPGGIOYSA-N	C6H13O9P	C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	147.6580104
Aldohexose 6-phosphate|C03251	305.0279187	-1	[M+HCOO]-	VFRROHXSMXFLSN-SLPGGIOYSA-N	C6H13O9P	C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	148.4048249
Cetraxate benzyl ester|C03256	394.2023586	-1	[M-H]-	LPWHBGUXJFSETQ-UHFFFAOYSA-N	C24H29NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3	Phenol esters	194.9594804
Cetraxate benzyl ester|C03256	416.1843586	-1	[M+Na-2H]-	LPWHBGUXJFSETQ-UHFFFAOYSA-N	C24H29NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3	Phenol esters	195.469027
Cetraxate benzyl ester|C03256	440.2078586	-1	[M+HCOO]-	LPWHBGUXJFSETQ-UHFFFAOYSA-N	C24H29NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3	Phenol esters	196.1786421
Coproporphyrinogen III|C03263	659.3086147	-1	[M-H]-	NIUVHXTXUXOFEB-UHFFFAOYSA-N	C36H44N4O8	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C	Porphyrins	252.1799351
Coproporphyrinogen III|C03263	681.2906147	-1	[M+Na-2H]-	NIUVHXTXUXOFEB-UHFFFAOYSA-N	C36H44N4O8	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C	Porphyrins	255.6535152
Coproporphyrinogen III|C03263	705.3141147	-1	[M+HCOO]-	NIUVHXTXUXOFEB-UHFFFAOYSA-N	C36H44N4O8	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C	Porphyrins	259.597342
(R)-2-Hydroxyisocaproate|C03264	131.0713443	-1	[M-H]-	LVRFTAZAXQPQHI-RXMQYKEDSA-N	C6H12O3	CC(C)C[C@H](C(=O)O)O	Hydroxy fatty acids	129.5049672
(R)-2-Hydroxyisocaproate|C03264	153.0533443	-1	[M+Na-2H]-	LVRFTAZAXQPQHI-RXMQYKEDSA-N	C6H12O3	CC(C)C[C@H](C(=O)O)O	Hydroxy fatty acids	132.3091391
(R)-2-Hydroxyisocaproate|C03264	177.0768443	-1	[M+HCOO]-	LVRFTAZAXQPQHI-RXMQYKEDSA-N	C6H12O3	CC(C)C[C@H](C(=O)O)O	Hydroxy fatty acids	135.431575
beta-D-Fructose 2-phosphate|C03267	259.0224187	-1	[M-H]-	PMTUDJVZIGZBIX-ZXXMMSQZSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)O	C-glycosyl compounds	146.2222788
beta-D-Fructose 2-phosphate|C03267	281.0044187	-1	[M+Na-2H]-	PMTUDJVZIGZBIX-ZXXMMSQZSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)O	C-glycosyl compounds	146.5360825
beta-D-Fructose 2-phosphate|C03267	305.0279187	-1	[M+HCOO]-	PMTUDJVZIGZBIX-ZXXMMSQZSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)O	C-glycosyl compounds	146.9752673
D-galacto-Hexodialdose|C03269	177.0404381	-1	[M-H]-	LABWFKZNXLWHGQ-SVZMEOIVSA-N	C6H10O6	C(=O)[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O	Monosaccharides	130.3745624
D-galacto-Hexodialdose|C03269	199.0224381	-1	[M+Na-2H]-	LABWFKZNXLWHGQ-SVZMEOIVSA-N	C6H10O6	C(=O)[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O	Monosaccharides	131.3270912
D-galacto-Hexodialdose|C03269	223.0459381	-1	[M+HCOO]-	LABWFKZNXLWHGQ-SVZMEOIVSA-N	C6H10O6	C(=O)[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O	Monosaccharides	132.4425291
5-Oxopentanoate|C03273	115.0400442	-1	[M-H]-	VBKPPDYGFUZOAJ-UHFFFAOYSA-N	C5H8O3	C(CC=O)CC(=O)O	Straight chain fatty acids	126.0860668
5-Oxopentanoate|C03273	137.0220442	-1	[M+Na-2H]-	VBKPPDYGFUZOAJ-UHFFFAOYSA-N	C5H8O3	C(CC=O)CC(=O)O	Straight chain fatty acids	129.2353438
5-Oxopentanoate|C03273	161.0455442	-1	[M+HCOO]-	VBKPPDYGFUZOAJ-UHFFFAOYSA-N	C5H8O3	C(CC=O)CC(=O)O	Straight chain fatty acids	132.7274479
Glycerophosphoglycerol|C03274	245.0431542	-1	[M-H]-	LLCSXHMJULHSJN-UHFFFAOYSA-N	C6H15O8P	C(C(COP(=O)(O)OCC(CO)O)O)O	Dialkyl phosphates	148.5350883
Glycerophosphoglycerol|C03274	267.0251542	-1	[M+Na-2H]-	LLCSXHMJULHSJN-UHFFFAOYSA-N	C6H15O8P	C(C(COP(=O)(O)OCC(CO)O)O)O	Dialkyl phosphates	149.5437932
Glycerophosphoglycerol|C03274	291.0486542	-1	[M+HCOO]-	LLCSXHMJULHSJN-UHFFFAOYSA-N	C6H15O8P	C(C(COP(=O)(O)OCC(CO)O)O)O	Dialkyl phosphates	150.7339635
Imidazol-5-yl-pyruvate|C03277	153.0305421	-1	[M-H]-	JEJNWEREQWMOHB-UHFFFAOYSA-N	C6H6N2O3	C1=C(NC=N1)CC(=O)C(=O)O	Imidazolyl carboxylic acids and derivatives	127.6367834
Imidazol-5-yl-pyruvate|C03277	175.0125421	-1	[M+Na-2H]-	JEJNWEREQWMOHB-UHFFFAOYSA-N	C6H6N2O3	C1=C(NC=N1)CC(=O)C(=O)O	Imidazolyl carboxylic acids and derivatives	128.9212072
Imidazol-5-yl-pyruvate|C03277	199.0360421	-1	[M+HCOO]-	JEJNWEREQWMOHB-UHFFFAOYSA-N	C6H6N2O3	C1=C(NC=N1)CC(=O)C(=O)O	Imidazolyl carboxylic acids and derivatives	130.3898777
Inosine-5'-carboxylate|C03280	311.0632988	-1	[M-H]-	CIRNIUUAKUMAGX-KQYNXXCUSA-N	C11H12N4O7	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)O)O)O	NA	166.9518205
Inosine-5'-carboxylate|C03280	333.0452988	-1	[M+Na-2H]-	CIRNIUUAKUMAGX-KQYNXXCUSA-N	C11H12N4O7	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)O)O)O	NA	166.4015632
Inosine-5'-carboxylate|C03280	357.0687988	-1	[M+HCOO]-	CIRNIUUAKUMAGX-KQYNXXCUSA-N	C11H12N4O7	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)O)O)O	NA	165.9185788
Kanamycin A 3'-phosphate|C03281	563.1970888	-1	[M-H]-	BYGWYFIZOSNIDM-CAFUKSGOSA-N	C18H37N4O14P	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)OP(=O)(O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N	4,6-disubstituted 2-deoxystreptamines	208.7437222
Kanamycin A 3'-phosphate|C03281	585.1790888	-1	[M+Na-2H]-	BYGWYFIZOSNIDM-CAFUKSGOSA-N	C18H37N4O14P	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)OP(=O)(O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N	4,6-disubstituted 2-deoxystreptamines	208.9196394
Kanamycin A 3'-phosphate|C03281	609.2025888	-1	[M+HCOO]-	BYGWYFIZOSNIDM-CAFUKSGOSA-N	C18H37N4O14P	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)OP(=O)(O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N	4,6-disubstituted 2-deoxystreptamines	209.2809851
L-2,4-Diaminobutanoate|C03283	117.0669276	-1	[M-H]-	OGNSCSPNOLGXSM-VKHMYHEASA-N	C4H10N2O2	C(CN)[C@@H](C(=O)O)N	Alpha amino acids	121.7517853
L-2,4-Diaminobutanoate|C03283	139.0489276	-1	[M+Na-2H]-	OGNSCSPNOLGXSM-VKHMYHEASA-N	C4H10N2O2	C(CN)[C@@H](C(=O)O)N	Alpha amino acids	124.9439765
L-2,4-Diaminobutanoate|C03283	163.0724276	-1	[M+HCOO]-	OGNSCSPNOLGXSM-VKHMYHEASA-N	C4H10N2O2	C(CN)[C@@H](C(=O)O)N	Alpha amino acids	128.4805746
L-Glutamyl 5-phosphate|C03287	226.0121884	-1	[M-H]-	PJRXVIJAERNUIP-VKHMYHEASA-N	C5H10NO7P	C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	140.3451206
L-Glutamyl 5-phosphate|C03287	247.9941884	-1	[M+Na-2H]-	PJRXVIJAERNUIP-VKHMYHEASA-N	C5H10NO7P	C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	141.328239
L-Glutamyl 5-phosphate|C03287	272.0176884	-1	[M+HCOO]-	PJRXVIJAERNUIP-VKHMYHEASA-N	C5H10NO7P	C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	142.4853381
L-xylo-Hexulonolactone|C03289	175.024788	-1	[M-H]-	KRGQEOSDQHTZMX-GDGKWOGESA-N	C6H8O6	C([C@@H]([C@@H]1[C@@H](C(=O)C(=O)O1)O)O)O	Gamma butyrolactones	129.7081996
L-xylo-Hexulonolactone|C03289	197.006788	-1	[M+Na-2H]-	KRGQEOSDQHTZMX-GDGKWOGESA-N	C6H8O6	C([C@@H]([C@@H]1[C@@H](C(=O)C(=O)O1)O)O)O	Gamma butyrolactones	130.6413
L-xylo-Hexulonolactone|C03289	221.030288	-1	[M+HCOO]-	KRGQEOSDQHTZMX-GDGKWOGESA-N	C6H8O6	C([C@@H]([C@@H]1[C@@H](C(=O)C(=O)O1)O)O)O	Gamma butyrolactones	131.7341933
L-threo-3-Phenylserine|C03290	180.0665933	-1	[M-H]-	VHVGNTVUSQUXPS-JGVFFNPUSA-N	C9H11NO3	C1=CC=C(C=C1)[C@H]([C@@H](C(=O)O)N)O	Phenylalanine and derivatives	137.6389497
L-threo-3-Phenylserine|C03290	202.0485933	-1	[M+Na-2H]-	VHVGNTVUSQUXPS-JGVFFNPUSA-N	C9H11NO3	C1=CC=C(C=C1)[C@H]([C@@H](C(=O)O)N)O	Phenylalanine and derivatives	138.4835436
L-threo-3-Phenylserine|C03290	226.0720933	-1	[M+HCOO]-	VHVGNTVUSQUXPS-JGVFFNPUSA-N	C9H11NO3	C1=CC=C(C=C1)[C@H]([C@@H](C(=O)O)N)O	Phenylalanine and derivatives	139.4899385
Mercaptoacetyl-Phe-Leu|C03292	351.1383784	-1	[M-H]-	FFURXGIJWDIUDN-KBPBESRZSA-N	C17H24N2O4S	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CS	Peptides	182.1372039
Mercaptoacetyl-Phe-Leu|C03292	373.1203784	-1	[M+Na-2H]-	FFURXGIJWDIUDN-KBPBESRZSA-N	C17H24N2O4S	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CS	Peptides	182.763131
Mercaptoacetyl-Phe-Leu|C03292	397.1438784	-1	[M+HCOO]-	FFURXGIJWDIUDN-KBPBESRZSA-N	C17H24N2O4S	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CS	Peptides	183.5816263
N2-Succinyl-L-arginine|C03296	273.1204198	-1	[M-H]-	UMOXFSXIFQOWTD-LURJTMIESA-N	C10H18N4O5	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N	N-acyl-L-alpha-amino acids	161.7896645
N2-Succinyl-L-arginine|C03296	295.1024198	-1	[M+Na-2H]-	UMOXFSXIFQOWTD-LURJTMIESA-N	C10H18N4O5	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N	N-acyl-L-alpha-amino acids	162.2310273
N2-Succinyl-L-arginine|C03296	319.1259198	-1	[M+HCOO]-	UMOXFSXIFQOWTD-LURJTMIESA-N	C10H18N4O5	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N	N-acyl-L-alpha-amino acids	162.8237639
Nalpha-Methylhistidine|C03298	168.0778267	-1	[M-H]-	CYZKJBZEIFWZSR-LURJTMIESA-N	C7H11N3O2	CN[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	134.4922827
Nalpha-Methylhistidine|C03298	190.0598267	-1	[M+Na-2H]-	CYZKJBZEIFWZSR-LURJTMIESA-N	C7H11N3O2	CN[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	135.6664636
Nalpha-Methylhistidine|C03298	214.0833267	-1	[M+HCOO]-	CYZKJBZEIFWZSR-LURJTMIESA-N	C7H11N3O2	CN[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	137.0232251
O-Decanoyl-L-carnitine|C03299	314.2336588	-1	[M-H]-	LZOSYCMHQXPBFU-OAHLLOKOSA-N	C17H33NO4	CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	187.0316821
O-Decanoyl-L-carnitine|C03299	336.2156588	-1	[M+Na-2H]-	LZOSYCMHQXPBFU-OAHLLOKOSA-N	C17H33NO4	CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	188.083846
O-Decanoyl-L-carnitine|C03299	360.2391588	-1	[M+HCOO]-	LZOSYCMHQXPBFU-OAHLLOKOSA-N	C17H33NO4	CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	189.3355939
O-beta-D-Xylosylzeatin|C03300	350.1469689	-1	[M-H]-	BTXBYCHDVZGXMF-SVOARWBNSA-N	C15H21N5O5	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O	O-glycosyl compounds	180.6569271
O-beta-D-Xylosylzeatin|C03300	372.1289689	-1	[M+Na-2H]-	BTXBYCHDVZGXMF-SVOARWBNSA-N	C15H21N5O5	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O	O-glycosyl compounds	180.6784134
O-beta-D-Xylosylzeatin|C03300	396.1524689	-1	[M+HCOO]-	BTXBYCHDVZGXMF-SVOARWBNSA-N	C15H21N5O5	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O	O-glycosyl compounds	180.8354863
Prolyl-2-naphthylamide|C03305	239.1189633	-1	[M-H]-	IEZATIIUZVDELT-UHFFFAOYSA-N	C15H16N2O	C1CC(NC1)C(=O)NC2=CC3=CC=CC=C3C=C2	Proline and derivatives	160.9891231
Prolyl-2-naphthylamide|C03305	261.1009633	-1	[M+Na-2H]-	IEZATIIUZVDELT-UHFFFAOYSA-N	C15H16N2O	C1CC(NC1)C(=O)NC2=CC3=CC=CC=C3C=C2	Proline and derivatives	160.7373496
Prolyl-2-naphthylamide|C03305	285.1244633	-1	[M+HCOO]-	IEZATIIUZVDELT-UHFFFAOYSA-N	C15H16N2O	C1CC(NC1)C(=O)NC2=CC3=CC=CC=C3C=C2	Proline and derivatives	160.5718858
Strictosidine aglycone|C03309	367.1663074	-1	[M-H]-	HXLWDALZXJIPSY-LPIRWUFSSA-N	C21H24N2O4	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O	Harmala alkaloids	193.3617143
Strictosidine aglycone|C03309	389.1483074	-1	[M+Na-2H]-	HXLWDALZXJIPSY-LPIRWUFSSA-N	C21H24N2O4	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O	Harmala alkaloids	193.4887888
Strictosidine aglycone|C03309	413.1718074	-1	[M+HCOO]-	HXLWDALZXJIPSY-LPIRWUFSSA-N	C21H24N2O4	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O	Harmala alkaloids	193.7801067
Thien-2-ylacetonitrile|C03311	122.0069702	-1	[M-H]-	CLSHQIDDCJTHAJ-UHFFFAOYSA-N	C6H5NS	C1=CSC(=C1)CC#N	Heteroaromatic compounds	122.8894845
Thien-2-ylacetonitrile|C03311	143.9889702	-1	[M+Na-2H]-	CLSHQIDDCJTHAJ-UHFFFAOYSA-N	C6H5NS	C1=CSC(=C1)CC#N	Heteroaromatic compounds	125.2728728
Thien-2-ylacetonitrile|C03311	168.0124702	-1	[M+HCOO]-	CLSHQIDDCJTHAJ-UHFFFAOYSA-N	C6H5NS	C1=CSC(=C1)CC#N	Heteroaromatic compounds	127.9318861
Urate D-ribonucleotide|C03312	379.0296294	-1	[M-H]-	YWNXQSHHYSTFPH-UMMCILCDSA-N	C10H13N4O10P	C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=O)N3)NC2=O)O)O)OP(=O)(O)O	Purine ribonucleoside monophosphates	173.2568645
Urate D-ribonucleotide|C03312	401.0116294	-1	[M+Na-2H]-	YWNXQSHHYSTFPH-UMMCILCDSA-N	C10H13N4O10P	C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=O)N3)NC2=O)O)O)OP(=O)(O)O	Purine ribonucleoside monophosphates	172.8584076
Urate D-ribonucleotide|C03312	425.0351294	-1	[M+HCOO]-	YWNXQSHHYSTFPH-UMMCILCDSA-N	C10H13N4O10P	C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=O)N3)NC2=O)O)O)OP(=O)(O)O	Purine ribonucleoside monophosphates	172.5514554
Phylloquinol|C03313	451.3581312	-1	[M-H]-	BUFJIHPUGZHTHL-NKFFZRIASA-N	C31H48O2	CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O	Diterpenoids	217.1401178
Phylloquinol|C03313	473.3401312	-1	[M+Na-2H]-	BUFJIHPUGZHTHL-NKFFZRIASA-N	C31H48O2	CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O	Diterpenoids	220.0061293
Phylloquinol|C03313	497.3636312	-1	[M+HCOO]-	BUFJIHPUGZHTHL-NKFFZRIASA-N	C31H48O2	CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O	Diterpenoids	223.3175217
Xanthine-8-carboxylate|C03314	195.0159546	-1	[M-H]-	VRZJGNXBSRQZGM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)NC1=O)N=C(N2)C(=O)O	Xanthines	136.6135567
Xanthine-8-carboxylate|C03314	216.9979546	-1	[M+Na-2H]-	VRZJGNXBSRQZGM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)NC1=O)N=C(N2)C(=O)O	Xanthines	136.7743906
Xanthine-8-carboxylate|C03314	241.0214546	-1	[M+HCOO]-	VRZJGNXBSRQZGM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)NC1=O)N=C(N2)C(=O)O	Xanthines	137.0237358
(6S)-Hydroxyhyoscyamine|C03325	304.1554084	-1	[M-H]-	WTQYWNWRJNXDEG-KHXRNHLQSA-N	C17H23NO4	CN1C2C[C@@H](CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	174.0965359
(6S)-Hydroxyhyoscyamine|C03325	326.1374084	-1	[M+Na-2H]-	WTQYWNWRJNXDEG-KHXRNHLQSA-N	C17H23NO4	CN1C2C[C@@H](CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	174.1120457
(6S)-Hydroxyhyoscyamine|C03325	350.1609084	-1	[M+HCOO]-	WTQYWNWRJNXDEG-KHXRNHLQSA-N	C17H23NO4	CN1C2C[C@@H](CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	174.256872
(Ac)2-L-Lys-D-Ala-D-Ala|C03326	371.1935848	-1	[M-H]-	VIHGYLJIMMKSBR-BREBYQMCSA-N	C16H28N4O6	C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Oligopeptides	190.9720667
(Ac)2-L-Lys-D-Ala-D-Ala|C03326	393.1755848	-1	[M+Na-2H]-	VIHGYLJIMMKSBR-BREBYQMCSA-N	C16H28N4O6	C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Oligopeptides	191.5765461
(Ac)2-L-Lys-D-Ala-D-Ala|C03326	417.1990848	-1	[M+HCOO]-	VIHGYLJIMMKSBR-BREBYQMCSA-N	C16H28N4O6	C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Oligopeptides	192.3777639
(R)-2-(n-Propyl)-malate|C03328	175.0611736	-1	[M-H]-	KLURIVUFKOVPER-UHFFFAOYSA-N	C7H12O5	CCCC(CC(=O)O)(C(=O)O)O	Medium-chain hydroxy acids and derivatives	134.9492581
(R)-2-(n-Propyl)-malate|C03328	197.0431736	-1	[M+Na-2H]-	KLURIVUFKOVPER-UHFFFAOYSA-N	C7H12O5	CCCC(CC(=O)O)(C(=O)O)O	Medium-chain hydroxy acids and derivatives	136.519418
(R)-2-(n-Propyl)-malate|C03328	221.0666736	-1	[M+HCOO]-	KLURIVUFKOVPER-UHFFFAOYSA-N	C7H12O5	CCCC(CC(=O)O)(C(=O)O)O	Medium-chain hydroxy acids and derivatives	138.3102147
(S)-Canadine|C03329	338.1397583	-1	[M-H]-	VZTUIEROBZXUFA-INIZCTEOSA-N	C20H21NO4	COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC	Protoberberine alkaloids and derivatives	188.3373047
(S)-Canadine|C03329	360.1217583	-1	[M+Na-2H]-	VZTUIEROBZXUFA-INIZCTEOSA-N	C20H21NO4	COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC	Protoberberine alkaloids and derivatives	187.839952
(S)-Canadine|C03329	384.1452583	-1	[M+HCOO]-	VZTUIEROBZXUFA-INIZCTEOSA-N	C20H21NO4	COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC	Protoberberine alkaloids and derivatives	187.4422906
2,3,5-Trihydroxytoluene|C03338	139.0400442	-1	[M-H]-	GIGNQZIJYUEWTI-UHFFFAOYSA-N	C7H8O3	CC1=CC(=CC(=C1O)O)O	Hydroxyquinols and derivatives	124.4652177
2,3,5-Trihydroxytoluene|C03338	161.0220442	-1	[M+Na-2H]-	GIGNQZIJYUEWTI-UHFFFAOYSA-N	C7H8O3	CC1=CC(=CC(=C1O)O)O	Hydroxyquinols and derivatives	126.1414461
2,3,5-Trihydroxytoluene|C03338	185.0455442	-1	[M+HCOO]-	GIGNQZIJYUEWTI-UHFFFAOYSA-N	C7H8O3	CC1=CC(=CC(=C1O)O)O	Hydroxyquinols and derivatives	128.03443
L-2,3-Dihydrodipicolinate|C03340	168.0302078	-1	[M-H]-	UWOCFOFVIBZJGH-YFKPBYRVSA-N	C7H7NO4	C1C=CC(=N[C@@H]1C(=O)O)C(=O)O	Alpha amino acids and derivatives	130.8643942
L-2,3-Dihydrodipicolinate|C03340	190.0122078	-1	[M+Na-2H]-	UWOCFOFVIBZJGH-YFKPBYRVSA-N	C7H7NO4	C1C=CC(=N[C@@H]1C(=O)O)C(=O)O	Alpha amino acids and derivatives	131.8262271
L-2,3-Dihydrodipicolinate|C03340	214.0357078	-1	[M+HCOO]-	UWOCFOFVIBZJGH-YFKPBYRVSA-N	C7H7NO4	C1C=CC(=N[C@@H]1C(=O)O)C(=O)O	Alpha amino acids and derivatives	132.9523449
2-Amino-4-oxopentanoic acid|C03341	130.0509432	-1	[M-H]-	QUCHWTCTBHQQDU-SCSAIBSYSA-N	C5H9NO3	CC(=O)C[C@H](C(=O)O)N	Alpha amino acids	124.7195008
2-Amino-4-oxopentanoic acid|C03341	152.0329432	-1	[M+Na-2H]-	QUCHWTCTBHQQDU-SCSAIBSYSA-N	C5H9NO3	CC(=O)C[C@H](C(=O)O)N	Alpha amino acids	127.3927641
2-Amino-4-oxopentanoic acid|C03341	176.0564432	-1	[M+HCOO]-	QUCHWTCTBHQQDU-SCSAIBSYSA-N	C5H9NO3	CC(=O)C[C@H](C(=O)O)N	Alpha amino acids	130.3691255
2-Dehydro-D-galactonate|C03342	193.0353527	-1	[M-H]-	VBUYCZFBVCCYFD-UZBSEBFBSA-N	C6H10O7	C([C@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O)O	Sugar acids and derivatives	133.0150081
2-Dehydro-D-galactonate|C03342	215.0173527	-1	[M+Na-2H]-	VBUYCZFBVCCYFD-UZBSEBFBSA-N	C6H10O7	C([C@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O)O	Sugar acids and derivatives	134.0779258
2-Dehydro-D-galactonate|C03342	239.0408527	-1	[M+HCOO]-	VBUYCZFBVCCYFD-UZBSEBFBSA-N	C6H10O7	C([C@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O)O	Sugar acids and derivatives	135.317387
2-Ethylhexyl phthalate|C03343	277.1445094	-1	[M-H]-	DJDSLBVSSOQSLW-UHFFFAOYSA-N	C16H22O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O	Benzoic acid esters	168.7470336
2-Ethylhexyl phthalate|C03343	299.1265094	-1	[M+Na-2H]-	DJDSLBVSSOQSLW-UHFFFAOYSA-N	C16H22O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O	Benzoic acid esters	169.2334449
2-Ethylhexyl phthalate|C03343	323.1500094	-1	[M+HCOO]-	DJDSLBVSSOQSLW-UHFFFAOYSA-N	C16H22O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O	Benzoic acid esters	169.8874115
2-Methylacetoacetyl-CoA|C03344	864.1446887	-1	[M-H]-	NHNODHRSCRALBF-NQNBQJKNSA-N	C26H42N7O18P3S	CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	256.9761736
2-Methylacetoacetyl-CoA|C03344	886.1266887	-1	[M+Na-2H]-	NHNODHRSCRALBF-NQNBQJKNSA-N	C26H42N7O18P3S	CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	261.243628
2-Methylacetoacetyl-CoA|C03344	910.1501887	-1	[M+HCOO]-	NHNODHRSCRALBF-NQNBQJKNSA-N	C26H42N7O18P3S	CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	265.9718831
2-Methylbut-2-enoyl-CoA|C03345	848.1497741	-1	[M-H]-	PMWATMXOQQZNBX-DKBZLLMOSA-N	C26H42N7O17P3S	C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	253.4767293
2-Methylbut-2-enoyl-CoA|C03345	870.1317741	-1	[M+Na-2H]-	PMWATMXOQQZNBX-DKBZLLMOSA-N	C26H42N7O17P3S	C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	257.7868998
2-Methylbut-2-enoyl-CoA|C03345	894.1552741	-1	[M+HCOO]-	PMWATMXOQQZNBX-DKBZLLMOSA-N	C26H42N7O17P3S	C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	262.5640895
3,5-Dichloro-L-tyrosine|C03347	247.9886486	-1	[M-H]-	MPHURJQUHZHALJ-ZETCQYMHSA-N	C9H9Cl2NO3	C1=C(C=C(C(=C1Cl)O)Cl)C[C@@H](C(=O)O)N	Tyrosine and derivatives	147.6062282
3,5-Dichloro-L-tyrosine|C03347	269.9706486	-1	[M+Na-2H]-	MPHURJQUHZHALJ-ZETCQYMHSA-N	C9H9Cl2NO3	C1=C(C=C(C(=C1Cl)O)Cl)C[C@@H](C(=O)O)N	Tyrosine and derivatives	148.1914463
3,5-Dichloro-L-tyrosine|C03347	293.9941486	-1	[M+HCOO]-	MPHURJQUHZHALJ-ZETCQYMHSA-N	C9H9Cl2NO3	C1=C(C=C(C(=C1Cl)O)Cl)C[C@@H](C(=O)O)N	Tyrosine and derivatives	148.9269588
3,6-Dideoxy-L-galactose|C03348	147.066259	-1	[M-H]-	KYPWIZMAJMNPMJ-OMMKOOBNSA-N	C6H12O4	C[C@H]1[C@H](C[C@@H]([C@@H](O1)O)O)O	Hexoses	127.7304606
3,6-Dideoxy-L-galactose|C03348	169.048259	-1	[M+Na-2H]-	KYPWIZMAJMNPMJ-OMMKOOBNSA-N	C6H12O4	C[C@H]1[C@H](C[C@@H]([C@@H](O1)O)O)O	Hexoses	129.4600275
3,6-Dideoxy-L-galactose|C03348	193.071759	-1	[M+HCOO]-	KYPWIZMAJMNPMJ-OMMKOOBNSA-N	C6H12O4	C[C@H]1[C@H](C[C@@H]([C@@H](O1)O)O)O	Hexoses	131.4170257
3-Aminopropanesulfonate|C03349	138.0230142	-1	[M-H]-	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	C3H9NO3S	C(CN)CS(=O)(=O)O	Organosulfonic acids	127.2210427
3-Aminopropanesulfonate|C03349	160.0050142	-1	[M+Na-2H]-	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	C3H9NO3S	C(CN)CS(=O)(=O)O	Organosulfonic acids	130.4998412
3-Aminopropanesulfonate|C03349	184.0285142	-1	[M+HCOO]-	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	C3H9NO3S	C(CN)CS(=O)(=O)O	Organosulfonic acids	134.1286595
3-Hydroxybenzyl alcohol|C03351	123.0451296	-1	[M-H]-	OKVJCVWFVRATSG-UHFFFAOYSA-N	C7H8O2	C1=CC(=CC(=C1)O)CO	Benzyl alcohols	122.93872
3-Hydroxybenzyl alcohol|C03351	145.0271296	-1	[M+Na-2H]-	OKVJCVWFVRATSG-UHFFFAOYSA-N	C7H8O2	C1=CC(=CC(=C1)O)CO	Benzyl alcohols	125.007121
3-Hydroxybenzyl alcohol|C03351	169.0506296	-1	[M+HCOO]-	OKVJCVWFVRATSG-UHFFFAOYSA-N	C7H8O2	C1=CC(=CC(=C1)O)CO	Benzyl alcohols	127.3241626
3-Methoxybenzyl alcohol|C03352	137.0607796	-1	[M-H]-	IIGNZLVHOZEOPV-UHFFFAOYSA-N	C8H10O2	COC1=CC=CC(=C1)CO	Benzyl alcohols	128.0111112
3-Methoxybenzyl alcohol|C03352	159.0427796	-1	[M+Na-2H]-	IIGNZLVHOZEOPV-UHFFFAOYSA-N	C8H10O2	COC1=CC=CC(=C1)CO	Benzyl alcohols	129.7577551
3-Methoxybenzyl alcohol|C03352	183.0662796	-1	[M+HCOO]-	IIGNZLVHOZEOPV-UHFFFAOYSA-N	C8H10O2	COC1=CC=CC(=C1)CO	Benzyl alcohols	131.7309158
3-Methylthiopropanamine|C03354	104.0539204	-1	[M-H]-	KKYSBGWCYXYOHA-UHFFFAOYSA-N	C4H11NS	CSCCCN	Dialkylthioethers	138.7094395
3-Methylthiopropanamine|C03354	126.0359204	-1	[M+Na-2H]-	KKYSBGWCYXYOHA-UHFFFAOYSA-N	C4H11NS	CSCCCN	Dialkylthioethers	143.4025094
3-Methylthiopropanamine|C03354	150.0594204	-1	[M+HCOO]-	KKYSBGWCYXYOHA-UHFFFAOYSA-N	C4H11NS	CSCCCN	Dialkylthioethers	148.5697382
3-Phospho-D-erythronate|C03356	214.996204	-1	[M-H]-	CMVHVKHUWLAUNF-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)OP(=O)(O)O)O	Sugar acids and derivatives	134.8798258
3-Phospho-D-erythronate|C03356	236.978204	-1	[M+Na-2H]-	CMVHVKHUWLAUNF-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)OP(=O)(O)O)O	Sugar acids and derivatives	136.1143136
3-Phospho-D-erythronate|C03356	261.001704	-1	[M+HCOO]-	CMVHVKHUWLAUNF-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)OP(=O)(O)O)O	Sugar acids and derivatives	137.535865
4-Acetamidobutanoyl-CoA|C03357	893.1712378	-1	[M-H]-	UEKGDRAHBCQADD-HDRQGHTBSA-N	C27H45N8O18P3S	CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	261.6027424
4-Acetamidobutanoyl-CoA|C03357	915.1532378	-1	[M+Na-2H]-	UEKGDRAHBCQADD-HDRQGHTBSA-N	C27H45N8O18P3S	CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	266.0175351
4-Acetamidobutanoyl-CoA|C03357	939.1767378	-1	[M+HCOO]-	UEKGDRAHBCQADD-HDRQGHTBSA-N	C27H45N8O18P3S	CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	270.8943264
4-Chloro-2-methylphenol|C03359	141.0112426	-1	[M-H]-	RHPUJHQBPORFGV-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)Cl)O	Ortho cresols	121.590219
4-Chloro-2-methylphenol|C03359	162.9932426	-1	[M+Na-2H]-	RHPUJHQBPORFGV-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)Cl)O	Ortho cresols	123.5966871
4-Chloro-2-methylphenol|C03359	187.0167426	-1	[M+HCOO]-	RHPUJHQBPORFGV-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)Cl)O	Ortho cresols	125.8475927
4-Nitrophenyl phosphate|C03360	217.9859736	-1	[M-H]-	XZKIHKMTEMTJQX-UHFFFAOYSA-N	C6H6NO6P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O	Phenyl phosphates	137.9125002
4-Nitrophenyl phosphate|C03360	239.9679736	-1	[M+Na-2H]-	XZKIHKMTEMTJQX-UHFFFAOYSA-N	C6H6NO6P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O	Phenyl phosphates	138.3943323
4-Nitrophenyl phosphate|C03360	263.9914736	-1	[M+HCOO]-	XZKIHKMTEMTJQX-UHFFFAOYSA-N	C6H6NO6P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O	Phenyl phosphates	138.9997719
5-O-Methyl-myo-inositol|C03365	193.0717383	-1	[M-H]-	DSCFFEYYQKSRSV-MVWKSXLKSA-N	C7H14O6	COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	137.0511066
5-O-Methyl-myo-inositol|C03365	215.0537383	-1	[M+Na-2H]-	DSCFFEYYQKSRSV-MVWKSXLKSA-N	C7H14O6	COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	137.9327158
5-O-Methyl-myo-inositol|C03365	239.0772383	-1	[M+HCOO]-	DSCFFEYYQKSRSV-MVWKSXLKSA-N	C7H14O6	COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	138.9731748
5-Phosphooxy-L-lysine|C03366	241.059473	-1	[M-H]-	WLPXLNNUXMDSPG-UHNVWZDZSA-N	C6H15N2O6P	C(C[C@@H](C(=O)O)N)[C@H](CN)OP(=O)(O)O	Alpha amino acids	145.4351388
5-Phosphooxy-L-lysine|C03366	263.041473	-1	[M+Na-2H]-	WLPXLNNUXMDSPG-UHNVWZDZSA-N	C6H15N2O6P	C(C[C@@H](C(=O)O)N)[C@H](CN)OP(=O)(O)O	Alpha amino acids	146.250295
5-Phosphooxy-L-lysine|C03366	287.064973	-1	[M+HCOO]-	WLPXLNNUXMDSPG-UHNVWZDZSA-N	C6H15N2O6P	C(C[C@@H](C(=O)O)N)[C@H](CN)OP(=O)(O)O	Alpha amino acids	147.2340936
6-alpha-Maltosylglucose|C03367	503.1617352	-1	[M-H]-	QSESWLKFTMBIPZ-UCFFOQEWSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)CO)O)O)O)O	Oligosaccharides	206.3969005
6-alpha-Maltosylglucose|C03367	525.1437352	-1	[M+Na-2H]-	QSESWLKFTMBIPZ-UCFFOQEWSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)CO)O)O)O)O	Oligosaccharides	206.4522561
6-alpha-Maltosylglucose|C03367	549.1672352	-1	[M+HCOO]-	QSESWLKFTMBIPZ-UCFFOQEWSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)CO)O)O)O)O	Oligosaccharides	206.6733184
7''-O-Phosphohygromycin|C03368	606.1916691	-1	[M-H]-	DDJWTKQJOKVHBW-HUCHGKBZSA-N	C20H38N3O16P	CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](COP(=O)(O)O)N)O)O)O)O)N	2-deoxystreptamine aminoglycosides	224.4231344
7''-O-Phosphohygromycin|C03368	628.1736691	-1	[M+Na-2H]-	DDJWTKQJOKVHBW-HUCHGKBZSA-N	C20H38N3O16P	CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](COP(=O)(O)O)N)O)O)O)O)N	2-deoxystreptamine aminoglycosides	225.5364598
7''-O-Phosphohygromycin|C03368	652.1971691	-1	[M+HCOO]-	DDJWTKQJOKVHBW-HUCHGKBZSA-N	C20H38N3O16P	CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](COP(=O)(O)O)N)O)O)O)O)N	2-deoxystreptamine aminoglycosides	226.9144402
Aminoimidazole ribotide|C03373	294.0496365	-1	[M-H]-	PDACUKOKVHBVHJ-XVFCMESISA-N	C8H14N3O7P	C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N	Pentose phosphates	158.239263
Aminoimidazole ribotide|C03373	316.0316365	-1	[M+Na-2H]-	PDACUKOKVHBVHJ-XVFCMESISA-N	C8H14N3O7P	C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N	Pentose phosphates	158.0650767
Aminoimidazole ribotide|C03373	340.0551365	-1	[M+HCOO]-	PDACUKOKVHBVHJ-XVFCMESISA-N	C8H14N3O7P	C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N	Pentose phosphates	157.9835464
Bilirubin-glucuronoside|C03374	759.2882732	-1	[M-H]-	ARBDURHEPGRPSR-LCNKTQGVSA-N	C39H44N4O12	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)/C=C\5/C(=C(C(=O)N5)C=C)C	Bilirubins	270.2091066
Bilirubin-glucuronoside|C03374	781.2702732	-1	[M+Na-2H]-	ARBDURHEPGRPSR-LCNKTQGVSA-N	C39H44N4O12	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)/C=C\5/C(=C(C(=O)N5)C=C)C	Bilirubins	275.2335645
Bilirubin-glucuronoside|C03374	805.2937732	-1	[M+HCOO]-	ARBDURHEPGRPSR-LCNKTQGVSA-N	C39H44N4O12	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)/C=C\5/C(=C(C(=O)N5)C=C)C	Bilirubins	280.8323049
Norspermidine|C03375	130.1349477	-1	[M-H]-	OTBHHUPVCYLGQO-UHFFFAOYSA-N	C6H17N3	C(CN)CNCCCN	Dialkylamines	131.0921978
Norspermidine|C03375	152.1169477	-1	[M+Na-2H]-	OTBHHUPVCYLGQO-UHFFFAOYSA-N	C6H17N3	C(CN)CNCCCN	Dialkylamines	133.939392
Norspermidine|C03375	176.1404477	-1	[M+HCOO]-	OTBHHUPVCYLGQO-UHFFFAOYSA-N	C6H17N3	C(CN)CNCCCN	Dialkylamines	137.1117917
D-Glucurono-6,2-lactone|C03387	175.024788	-1	[M-H]-	JBQGSJDKHSBLDG-QTBDOELSSA-N	C6H8O6	C(=O)[C@H]1[C@H]([C@@H]([C@@H](C(=O)O1)O)O)O	Gluconolactones	129.3669462
D-Glucurono-6,2-lactone|C03387	197.006788	-1	[M+Na-2H]-	JBQGSJDKHSBLDG-QTBDOELSSA-N	C6H8O6	C(=O)[C@H]1[C@H]([C@@H]([C@@H](C(=O)O1)O)O)O	Gluconolactones	130.2853819
D-Glucurono-6,2-lactone|C03387	221.030288	-1	[M+HCOO]-	JBQGSJDKHSBLDG-QTBDOELSSA-N	C6H8O6	C(=O)[C@H]1[C@H]([C@@H]([C@@H](C(=O)O1)O)O)O	Gluconolactones	131.3621317
Dimethylsulfonioacetate|C03392	120.0250256	-1	[M-H]-	PSBDWGZCVUAZQS-UHFFFAOYSA-O	C4H9O2S	C[S+](C)CC(=O)O	Carboxylic acid salts	134.7637412
Dimethylsulfonioacetate|C03392	142.0070256	-1	[M+Na-2H]-	PSBDWGZCVUAZQS-UHFFFAOYSA-O	C4H9O2S	C[S+](C)CC(=O)O	Carboxylic acid salts	138.6406131
Dimethylsulfonioacetate|C03392	166.0305256	-1	[M+HCOO]-	PSBDWGZCVUAZQS-UHFFFAOYSA-O	C4H9O2S	C[S+](C)CC(=O)O	Carboxylic acid salts	142.9180948
4-Phospho-D-erythronate|C03393	214.996204	-1	[M-H]-	ZCZXOHUILRHRQJ-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	136.1257211
4-Phospho-D-erythronate|C03393	236.978204	-1	[M+Na-2H]-	ZCZXOHUILRHRQJ-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	137.3616288
4-Phospho-D-erythronate|C03393	261.001704	-1	[M+HCOO]-	ZCZXOHUILRHRQJ-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	138.7859788
Erythrulose 1-phosphate|C03394	199.0012893	-1	[M-H]-	TZCZUVPSFJZERP-VKHMYHEASA-N	C4H9O7P	C([C@@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	133.880808
Erythrulose 1-phosphate|C03394	220.9832893	-1	[M+Na-2H]-	TZCZUVPSFJZERP-VKHMYHEASA-N	C4H9O7P	C([C@@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	135.3919799
Erythrulose 1-phosphate|C03394	245.0067893	-1	[M+HCOO]-	TZCZUVPSFJZERP-VKHMYHEASA-N	C4H9O7P	C([C@@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	137.1128335
L-2,3-Diaminopropanoate|C03401	103.0512776	-1	[M-H]-	PECYZEOJVXMISF-REOHCLBHSA-N	C3H8N2O2	C([C@@H](C(=O)O)N)N	L-alpha-amino acids	119.8069134
L-2,3-Diaminopropanoate|C03401	125.0332776	-1	[M+Na-2H]-	PECYZEOJVXMISF-REOHCLBHSA-N	C3H8N2O2	C([C@@H](C(=O)O)N)N	L-alpha-amino acids	123.6718005
L-2,3-Diaminopropanoate|C03401	149.0567776	-1	[M+HCOO]-	PECYZEOJVXMISF-REOHCLBHSA-N	C3H8N2O2	C([C@@H](C(=O)O)N)N	L-alpha-amino acids	127.9332841
L-Tyrosine methyl ester|C03404	194.0822434	-1	[M-H]-	MWZPENIJLUWBSY-VIFPVBQESA-N	C10H13NO3	COC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	144.3342688
L-Tyrosine methyl ester|C03404	216.0642434	-1	[M+Na-2H]-	MWZPENIJLUWBSY-VIFPVBQESA-N	C10H13NO3	COC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	145.0925677
L-Tyrosine methyl ester|C03404	240.0877434	-1	[M+HCOO]-	MWZPENIJLUWBSY-VIFPVBQESA-N	C10H13NO3	COC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	146.013337
N-(L-Arginino)succinate|C03406	289.1153344	-1	[M-H]-	KDZOASGQNOPSCU-WDSKDSINSA-N	C10H18N4O6	C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	164.3487818
N-(L-Arginino)succinate|C03406	311.0973344	-1	[M+Na-2H]-	KDZOASGQNOPSCU-WDSKDSINSA-N	C10H18N4O6	C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	164.6102402
N-(L-Arginino)succinate|C03406	335.1208344	-1	[M+HCOO]-	KDZOASGQNOPSCU-WDSKDSINSA-N	C10H18N4O6	C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	165.0094562
N-Acetylgalactosaminate|C03408	234.0619019	-1	[M-H]-	KSOXQRPSZKLEOR-HRJVDPJDSA-N	C8H13NO7	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)C(=O)O)O)O	N-acyl-alpha-hexosamines	147.1887984
N-Acetylgalactosaminate|C03408	256.0439019	-1	[M+Na-2H]-	KSOXQRPSZKLEOR-HRJVDPJDSA-N	C8H13NO7	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)C(=O)O)O)O	N-acyl-alpha-hexosamines	147.4434
N-Acetylgalactosaminate|C03408	280.0674019	-1	[M+HCOO]-	KSOXQRPSZKLEOR-HRJVDPJDSA-N	C8H13NO7	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)C(=O)O)O)O	N-acyl-alpha-hexosamines	147.8173758
N-Formimino-L-aspartate|C03409	159.0411068	-1	[M-H]-	XTPIFIMCFHNJOH-VKHMYHEASA-N	C5H8N2O4	C([C@@H](C(=O)O)N=CN)C(=O)O	Aspartic acid and derivatives	128.6574943
N-Formimino-L-aspartate|C03409	181.0231068	-1	[M+Na-2H]-	XTPIFIMCFHNJOH-VKHMYHEASA-N	C5H8N2O4	C([C@@H](C(=O)O)N=CN)C(=O)O	Aspartic acid and derivatives	130.4851952
N-Formimino-L-aspartate|C03409	205.0466068	-1	[M+HCOO]-	XTPIFIMCFHNJOH-VKHMYHEASA-N	C5H8N2O4	C([C@@H](C(=O)O)N=CN)C(=O)O	Aspartic acid and derivatives	132.5442418
N-Glycoloyl-neuraminate|C03410	324.093596	-1	[M-H]-	FDJKUWYYUZCUJX-PGIATKPXSA-N	C11H19NO10	C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O	Neuraminic acids	167.0895162
N-Glycoloyl-neuraminate|C03410	346.075596	-1	[M+Na-2H]-	FDJKUWYYUZCUJX-PGIATKPXSA-N	C11H19NO10	C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O	Neuraminic acids	166.7080344
N-Glycoloyl-neuraminate|C03410	370.099096	-1	[M+HCOO]-	FDJKUWYYUZCUJX-PGIATKPXSA-N	C11H19NO10	C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O	Neuraminic acids	166.4205441
N-Glycosyl-L-asparagine|C03411	293.0990157	-1	[M-H]-	RDVZONQWDDILKB-ITZFQDDFSA-N	C10H18N2O8	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)C[C@@H](C(=O)O)N)O)O)O)O	Glycosyl-amino acids	162.9531958
N-Glycosyl-L-asparagine|C03411	315.0810157	-1	[M+Na-2H]-	RDVZONQWDDILKB-ITZFQDDFSA-N	C10H18N2O8	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)C[C@@H](C(=O)O)N)O)O)O)O	Glycosyl-amino acids	162.7581751
N-Glycosyl-L-asparagine|C03411	339.1045157	-1	[M+HCOO]-	RDVZONQWDDILKB-ITZFQDDFSA-N	C10H18N2O8	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)C[C@@H](C(=O)O)N)O)O)O)O	Glycosyl-amino acids	162.6605627
N1,N12-Diacetylspermine|C03413	285.2295764	-1	[M-H]-	NPDTUDWGJMBVEP-UHFFFAOYSA-N	C14H30N4O2	CC(=O)NCCCNCCCCNCCCNC(=O)C	Carboximidic acids	174.2001494
N1,N12-Diacetylspermine|C03413	307.2115764	-1	[M+Na-2H]-	NPDTUDWGJMBVEP-UHFFFAOYSA-N	C14H30N4O2	CC(=O)NCCCNCCCCNCCCNC(=O)C	Carboximidic acids	175.1681004
N1,N12-Diacetylspermine|C03413	331.2350764	-1	[M+HCOO]-	NPDTUDWGJMBVEP-UHFFFAOYSA-N	C14H30N4O2	CC(=O)NCCCNCCCCNCCCNC(=O)C	Carboximidic acids	176.3505802
N2-Malonyl-D-tryptophan|C03414	289.0829717	-1	[M-H]-	OVEAWSPZRGBTSS-LLVKDONJSA-N	C14H14N2O5	C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)NC(=O)CC(=O)O	N-acyl-alpha amino acids	166.302379
N2-Malonyl-D-tryptophan|C03414	311.0649717	-1	[M+Na-2H]-	OVEAWSPZRGBTSS-LLVKDONJSA-N	C14H14N2O5	C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)NC(=O)CC(=O)O	N-acyl-alpha amino acids	166.1045146
N2-Malonyl-D-tryptophan|C03414	335.0884717	-1	[M+HCOO]-	OVEAWSPZRGBTSS-LLVKDONJSA-N	C14H14N2O5	C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)NC(=O)CC(=O)O	N-acyl-alpha amino acids	166.0111053
N2-Succinyl-L-ornithine|C03415	231.0986217	-1	[M-H]-	VWXQFHJBQHTHMK-LURJTMIESA-N	C9H16N2O5	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN	N-acyl-alpha amino acids	150.8312252
N2-Succinyl-L-ornithine|C03415	253.0806217	-1	[M+Na-2H]-	VWXQFHJBQHTHMK-LURJTMIESA-N	C9H16N2O5	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN	N-acyl-alpha amino acids	151.520475
N2-Succinyl-L-ornithine|C03415	277.1041217	-1	[M+HCOO]-	VWXQFHJBQHTHMK-LURJTMIESA-N	C9H16N2O5	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN	N-acyl-alpha amino acids	152.369941
N6,N6-Dimethyladenosine|C03416	294.1207542	-1	[M-H]-	WVGPGNPCZPYCLK-WOUKDFQISA-N	C12H17N5O4	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	168.8379055
N6,N6-Dimethyladenosine|C03416	316.1027542	-1	[M+Na-2H]-	WVGPGNPCZPYCLK-WOUKDFQISA-N	C12H17N5O4	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	168.5986513
N6,N6-Dimethyladenosine|C03416	340.1262542	-1	[M+HCOO]-	WVGPGNPCZPYCLK-WOUKDFQISA-N	C12H17N5O4	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Purine nucleosides	168.4548197
N(omega)-Nitro-L-arginine|C03417	218.089454	-1	[M-H]-	MRAUNPAHJZDYCK-BYPYZUCNSA-N	C6H13N5O4	C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-]	L-alpha-amino acids	145.8411648
N(omega)-Nitro-L-arginine|C03417	240.071454	-1	[M+Na-2H]-	MRAUNPAHJZDYCK-BYPYZUCNSA-N	C6H13N5O4	C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-]	L-alpha-amino acids	146.674234
N(omega)-Nitro-L-arginine|C03417	264.094954	-1	[M+HCOO]-	MRAUNPAHJZDYCK-BYPYZUCNSA-N	C6H13N5O4	C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-]	L-alpha-amino acids	147.6744873
O-beta-D-Glucosylzeatin|C03423	380.1575336	-1	[M-H]-	UUPDCCPAOMDMPT-HNVSNYHQSA-N	C16H23N5O6	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	186.5912025
O-beta-D-Glucosylzeatin|C03423	402.1395336	-1	[M+Na-2H]-	UUPDCCPAOMDMPT-HNVSNYHQSA-N	C16H23N5O6	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	186.7583482
O-beta-D-Glucosylzeatin|C03423	426.1630336	-1	[M+HCOO]-	UUPDCCPAOMDMPT-HNVSNYHQSA-N	C16H23N5O6	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	187.0818826
Oleic acid methyl ester|C03425	295.2642307	-1	[M-H]-	QYDYPVFESGNLHU-KHPPLWFESA-N	C19H36O2	CCCCCCCC/C=C\CCCCCCCC(=O)OC	Fatty acid methyl esters	182.6879228
Oleic acid methyl ester|C03425	317.2462307	-1	[M+Na-2H]-	QYDYPVFESGNLHU-KHPPLWFESA-N	C19H36O2	CCCCCCCC/C=C\CCCCCCCC(=O)OC	Fatty acid methyl esters	184.475966
Oleic acid methyl ester|C03425	341.2697307	-1	[M+HCOO]-	QYDYPVFESGNLHU-KHPPLWFESA-N	C19H36O2	CCCCCCCC/C=C\CCCCCCCC(=O)OC	Fatty acid methyl esters	186.5927973
Prephytoene diphosphate|C03427	721.4367283	-1	[M-H]-	RVCNKTPCHZNAAO-NQJNKEMRSA-N	C40H68O7P2	CC(=CCC/C(=C/CC/C(=C/CCC(=C[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)/C)/C)C	Triterpenoids	261.9088227
Prephytoene diphosphate|C03427	743.4187283	-1	[M+Na-2H]-	RVCNKTPCHZNAAO-NQJNKEMRSA-N	C40H68O7P2	CC(=CCC/C(=C/CC/C(=C/CCC(=C[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)/C)/C)C	Triterpenoids	267.4084677
Prephytoene diphosphate|C03427	767.4422283	-1	[M+HCOO]-	RVCNKTPCHZNAAO-NQJNKEMRSA-N	C40H68O7P2	CC(=CCC/C(=C/CC/C(=C/CCC(=C[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)/C)/C)C	Triterpenoids	273.5347905
Presqualene diphosphate|C03428	585.3115277	-1	[M-H]-	ATZKAUGGNMSCCY-VVFNRDJMSA-N	C30H52O7P2	CC(=CCC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)/C)/C)C	Triterpenoids	241.8663159
Presqualene diphosphate|C03428	607.2935277	-1	[M+Na-2H]-	ATZKAUGGNMSCCY-VVFNRDJMSA-N	C30H52O7P2	CC(=CCC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)/C)/C)C	Triterpenoids	245.8091554
Presqualene diphosphate|C03428	631.3170277	-1	[M+HCOO]-	ATZKAUGGNMSCCY-VVFNRDJMSA-N	C30H52O7P2	CC(=CCC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)/C)/C)C	Triterpenoids	250.2809139
S-Inosyl-L-homocysteine|C03431	384.0983045	-1	[M-H]-	VNPWVMVYUSNFAW-WFMPWKQPSA-N	C14H19N5O6S	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O	5'-deoxy-5'-thionucleosides	181.3809582
S-Inosyl-L-homocysteine|C03431	406.0803045	-1	[M+Na-2H]-	VNPWVMVYUSNFAW-WFMPWKQPSA-N	C14H19N5O6S	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O	5'-deoxy-5'-thionucleosides	181.232408
S-Inosyl-L-homocysteine|C03431	430.1038045	-1	[M+HCOO]-	VNPWVMVYUSNFAW-WFMPWKQPSA-N	C14H19N5O6S	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O	5'-deoxy-5'-thionucleosides	181.2067765
Streptamine 4-phosphate|C03433	257.0543876	-1	[M-H]-	UGKIWJFUWGWWEX-XJQRDMAOSA-N	C6H15N2O7P	[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OP(=O)(O)O)N)O)N	Aminocyclitols	146.4802442
Streptamine 4-phosphate|C03433	279.0363876	-1	[M+Na-2H]-	UGKIWJFUWGWWEX-XJQRDMAOSA-N	C6H15N2O7P	[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OP(=O)(O)O)N)O)N	Aminocyclitols	146.6779916
Streptamine 4-phosphate|C03433	303.0598876	-1	[M+HCOO]-	UGKIWJFUWGWWEX-XJQRDMAOSA-N	C6H15N2O7P	[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OP(=O)(O)O)N)O)N	Aminocyclitols	146.9862203
Tetrachlorohydroquinone|C03434	244.87359	-1	[M-H]-	STOSPPMGXZPHKP-UHFFFAOYSA-N	C6H2Cl4O2	C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	127.2832145
Tetrachlorohydroquinone|C03434	266.85559	-1	[M+Na-2H]-	STOSPPMGXZPHKP-UHFFFAOYSA-N	C6H2Cl4O2	C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	128.1637024
Tetrachlorohydroquinone|C03434	290.87909	-1	[M+HCOO]-	STOSPPMGXZPHKP-UHFFFAOYSA-N	C6H2Cl4O2	C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	129.1983589
dTDP-L-dihydrostreptose|C03442	547.0735416	-1	[M-H]-	LOULRGSWJAXPFN-JHJMUWKLSA-N	C16H26N2O15P2	C[C@H]1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)(CO)O	Pyrimidine nucleotide sugars	206.6648387
dTDP-L-dihydrostreptose|C03442	569.0555416	-1	[M+Na-2H]-	LOULRGSWJAXPFN-JHJMUWKLSA-N	C16H26N2O15P2	C[C@H]1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)(CO)O	Pyrimidine nucleotide sugars	207.8811927
dTDP-L-dihydrostreptose|C03442	593.0790416	-1	[M+HCOO]-	LOULRGSWJAXPFN-JHJMUWKLSA-N	C16H26N2O15P2	C[C@H]1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)(CO)O	Pyrimidine nucleotide sugars	209.355648
p-Chloromercuribenzoate|C03444	356.9611501	-1	[M-H]-	YFZOUMNUDGGHIW-UHFFFAOYSA-M	C7H5ClHgO2	C1=CC(=CC=C1C(=O)O)[Hg]Cl	NA	165.0574693
p-Chloromercuribenzoate|C03444	378.9431501	-1	[M+Na-2H]-	YFZOUMNUDGGHIW-UHFFFAOYSA-M	C7H5ClHgO2	C1=CC(=CC=C1C(=O)O)[Hg]Cl	NA	166.4966174
p-Chloromercuribenzoate|C03444	402.9666501	-1	[M+HCOO]-	YFZOUMNUDGGHIW-UHFFFAOYSA-M	C7H5ClHgO2	C1=CC(=CC=C1C(=O)O)[Hg]Cl	NA	168.1559184
(+)-exo-5-Hydroxycamphor|C03448	167.1077299	-1	[M-H]-	DJQYBVLXBVJHMU-UHFFFAOYSA-N	C10H16O2	CC1(C2CC(=O)C1(CC2O)C)C	Bicyclic monoterpenoids	139.4150411
(+)-exo-5-Hydroxycamphor|C03448	189.0897299	-1	[M+Na-2H]-	DJQYBVLXBVJHMU-UHFFFAOYSA-N	C10H16O2	CC1(C2CC(=O)C1(CC2O)C)C	Bicyclic monoterpenoids	140.4602482
(+)-exo-5-Hydroxycamphor|C03448	213.1132299	-1	[M+HCOO]-	DJQYBVLXBVJHMU-UHFFFAOYSA-N	C10H16O2	CC1(C2CC(=O)C1(CC2O)C)C	Bicyclic monoterpenoids	141.6794574
(3-Arylcarbonyl)-alanine|C03450	192.0665933	-1	[M-H]-	QXRCVKLRAOSZCP-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	141.6812502
(3-Arylcarbonyl)-alanine|C03450	214.0485933	-1	[M+Na-2H]-	QXRCVKLRAOSZCP-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	142.2980048
(3-Arylcarbonyl)-alanine|C03450	238.0720933	-1	[M+HCOO]-	QXRCVKLRAOSZCP-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	143.0633027
(R)-S-Lactoylglutathione|C03451	378.0976358	-1	[M-H]-	VDYDCVUWILIYQF-CSMHCCOUSA-N	C13H21N3O8S	C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	180.6728978
(R)-S-Lactoylglutathione|C03451	400.0796358	-1	[M+Na-2H]-	VDYDCVUWILIYQF-CSMHCCOUSA-N	C13H21N3O8S	C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	180.9722542
(R)-S-Lactoylglutathione|C03451	424.1031358	-1	[M+HCOO]-	VDYDCVUWILIYQF-CSMHCCOUSA-N	C13H21N3O8S	C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	181.4306264
gamma-Oxalocrotonate|C03453	157.0142233	-1	[M-H]-	OOEDHTCVMHDXRH-IWQZZHSRSA-N	C6H6O5	C(/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	128.6107329
gamma-Oxalocrotonate|C03453	178.9962233	-1	[M+Na-2H]-	OOEDHTCVMHDXRH-IWQZZHSRSA-N	C6H6O5	C(/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	130.3182262
gamma-Oxalocrotonate|C03453	203.0197233	-1	[M+HCOO]-	OOEDHTCVMHDXRH-IWQZZHSRSA-N	C6H6O5	C(/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	132.2506772
2,3,6-Trihydroxypyridine|C03458	126.0196431	-1	[M-H]-	YXJHZIOEJRCYHK-UHFFFAOYSA-N	C5H5NO3	C1=CC(=O)NC(=C1O)O	Pyridinones	120.5214969
2,3,6-Trihydroxypyridine|C03458	148.0016431	-1	[M+Na-2H]-	YXJHZIOEJRCYHK-UHFFFAOYSA-N	C5H5NO3	C1=CC(=O)NC(=C1O)O	Pyridinones	122.5209754
2,3,6-Trihydroxypyridine|C03458	172.0251431	-1	[M+HCOO]-	YXJHZIOEJRCYHK-UHFFFAOYSA-N	C5H5NO3	C1=CC(=O)NC(=C1O)O	Pyridinones	124.7600816
2-Hydroxy-3-oxosuccinate|C03459	146.9934879	-1	[M-H]-	RMHHUKGVZFVHED-UHFFFAOYSA-N	C4H4O6	C(C(=O)C(=O)O)(C(=O)O)O	Short-chain keto acids and derivatives	121.7058284
2-Hydroxy-3-oxosuccinate|C03459	168.9754879	-1	[M+Na-2H]-	RMHHUKGVZFVHED-UHFFFAOYSA-N	C4H4O6	C(C(=O)C(=O)O)(C(=O)O)O	Short-chain keto acids and derivatives	123.8005002
2-Hydroxy-3-oxosuccinate|C03459	192.9989879	-1	[M+HCOO]-	RMHHUKGVZFVHED-UHFFFAOYSA-N	C4H4O6	C(C(=O)C(=O)O)(C(=O)O)O	Short-chain keto acids and derivatives	126.1421691
2-Methylprop-2-enoyl-CoA|C03460	834.134124	-1	[M-H]-	NPALUEYCDZWBOV-NDZSKPAWSA-N	C25H40N7O17P3S	CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	251.638605
2-Methylprop-2-enoyl-CoA|C03460	856.116124	-1	[M+Na-2H]-	NPALUEYCDZWBOV-NDZSKPAWSA-N	C25H40N7O17P3S	CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	255.7598665
2-Methylprop-2-enoyl-CoA|C03460	880.139624	-1	[M+HCOO]-	NPALUEYCDZWBOV-NDZSKPAWSA-N	C25H40N7O17P3S	CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	260.3387521
2-trans,6-trans-Farnesal|C03461	219.1754156	-1	[M-H]-	YHRUHBBTQZKMEX-YFVJMOTDSA-N	C15H24O	CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C	Sesquiterpenoids	157.2722377
2-trans,6-trans-Farnesal|C03461	241.1574156	-1	[M+Na-2H]-	YHRUHBBTQZKMEX-YFVJMOTDSA-N	C15H24O	CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C	Sesquiterpenoids	158.2224378
2-trans,6-trans-Farnesal|C03461	265.1809156	-1	[M+HCOO]-	YHRUHBBTQZKMEX-YFVJMOTDSA-N	C15H24O	CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C	Sesquiterpenoids	159.3836988
3''-Adenylylstreptomycin|C03462	909.3108898	-1	[M-H]-	XXCKFFAFJMNLBC-YSLWDUGSSA-N	C31H51N12O18P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)NC)(C=O)O	Purine ribonucleoside monophosphates	280.9616084
3''-Adenylylstreptomycin|C03462	931.2928898	-1	[M+Na-2H]-	XXCKFFAFJMNLBC-YSLWDUGSSA-N	C31H51N12O18P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)NC)(C=O)O	Purine ribonucleoside monophosphates	284.9946453
3''-Adenylylstreptomycin|C03462	955.3163898	-1	[M+HCOO]-	XXCKFFAFJMNLBC-YSLWDUGSSA-N	C31H51N12O18P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)NC)(C=O)O	Purine ribonucleoside monophosphates	289.4852473
3-Methyl-vinylacetyl-CoA|C03466	848.1497741	-1	[M-H]-	JBMJJWIKMZYESJ-ZMHDXICWSA-N	C26H42N7O17P3S	CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	253.646096
3-Methyl-vinylacetyl-CoA|C03466	870.1317741	-1	[M+Na-2H]-	JBMJJWIKMZYESJ-ZMHDXICWSA-N	C26H42N7O17P3S	CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	257.9413554
3-Methyl-vinylacetyl-CoA|C03466	894.1552741	-1	[M+HCOO]-	JBMJJWIKMZYESJ-ZMHDXICWSA-N	C26H42N7O17P3S	CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	262.7029274
beta-Ketoisocaproate|C03467	129.0556943	-1	[M-H]-	ZXLSKTZECNUVIS-UHFFFAOYSA-N	C6H10O3	CC(C)C(=O)CC(=O)O	Short-chain keto acids and derivatives	127.9269981
beta-Ketoisocaproate|C03467	151.0376943	-1	[M+Na-2H]-	ZXLSKTZECNUVIS-UHFFFAOYSA-N	C6H10O3	CC(C)C(=O)CC(=O)O	Short-chain keto acids and derivatives	130.6773843
beta-Ketoisocaproate|C03467	175.0611943	-1	[M+HCOO]-	ZXLSKTZECNUVIS-UHFFFAOYSA-N	C6H10O3	CC(C)C(=O)CC(=O)O	Short-chain keto acids and derivatives	133.7395289
3-alpha(S)-Strictosidine|C03470	529.2191309	-1	[M-H]-	XBAMJZTXGWPTRM-NTXHKPOFSA-N	C27H34N2O9	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Terpene glycosides	217.8792499
3-alpha(S)-Strictosidine|C03470	551.2011309	-1	[M+Na-2H]-	XBAMJZTXGWPTRM-NTXHKPOFSA-N	C27H34N2O9	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Terpene glycosides	219.6649159
3-alpha(S)-Strictosidine|C03470	575.2246309	-1	[M+HCOO]-	XBAMJZTXGWPTRM-NTXHKPOFSA-N	C27H34N2O9	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Terpene glycosides	221.7761327
1-(p-Hydroxyphenyl)ethylamine|C03473	136.0767641	-1	[M-H]-	CDQPLIAKRDYOCB-UHFFFAOYSA-N	C8H11NO	CC(C1=CC=C(C=C1)O)N	1-hydroxy-2-unsubstituted benzenoids	129.3730219
1-(p-Hydroxyphenyl)ethylamine|C03473	158.0587641	-1	[M+Na-2H]-	CDQPLIAKRDYOCB-UHFFFAOYSA-N	C8H11NO	CC(C1=CC=C(C=C1)O)N	1-hydroxy-2-unsubstituted benzenoids	131.1272303
1-(p-Hydroxyphenyl)ethylamine|C03473	182.0822641	-1	[M+HCOO]-	CDQPLIAKRDYOCB-UHFFFAOYSA-N	C8H11NO	CC(C1=CC=C(C=C1)O)N	1-hydroxy-2-unsubstituted benzenoids	133.1118107
4-Nitroquinoline N-oxide|C03474	189.0305421	-1	[M-H]-	YHQDZJICGQWFHK-UHFFFAOYSA-N	C9H6N2O3	C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]	4-nitroquinoline N-oxides	135.0833944
4-Nitroquinoline N-oxide|C03474	211.0125421	-1	[M+Na-2H]-	YHQDZJICGQWFHK-UHFFFAOYSA-N	C9H6N2O3	C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]	4-nitroquinoline N-oxides	135.021995
4-Nitroquinoline N-oxide|C03474	235.0360421	-1	[M+HCOO]-	YHQDZJICGQWFHK-UHFFFAOYSA-N	C9H6N2O3	C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]	4-nitroquinoline N-oxides	135.0381756
5,12-Dihydroxanthommatin|C03476	424.0786146	-1	[M-H]-	WSRZQBTZCCBWOL-UHFFFAOYSA-N	C20H15N3O8	C1=CC(=C2C(=C1)OC3=CC(=C4C(=C3N2)C(=O)C=C(N4)C(=O)O)O)C(=O)CC(C(=O)O)N	Phenoxazines	193.183889
5,12-Dihydroxanthommatin|C03476	446.0606146	-1	[M+Na-2H]-	WSRZQBTZCCBWOL-UHFFFAOYSA-N	C20H15N3O8	C1=CC(=C2C(=C1)OC3=CC(=C4C(=C3N2)C(=O)C=C(N4)C(=O)O)O)C(=O)CC(C(=O)O)N	Phenoxazines	192.9789694
5,12-Dihydroxanthommatin|C03476	470.0841146	-1	[M+HCOO]-	WSRZQBTZCCBWOL-UHFFFAOYSA-N	C20H15N3O8	C1=CC(=C2C(=C1)OC3=CC(=C4C(=C3N2)C(=O)C=C(N4)C(=O)O)O)C(=O)CC(C(=O)O)N	Phenoxazines	192.9038206
Folinic acid|C03479	472.1585963	-1	[M-H]-	VVIAGPKUTFNRDU-STQMWFEESA-N	C20H23N7O7	C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	200.1052646
Folinic acid|C03479	494.1405963	-1	[M+Na-2H]-	VVIAGPKUTFNRDU-STQMWFEESA-N	C20H23N7O7	C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	200.8349264
Folinic acid|C03479	518.1640963	-1	[M+HCOO]-	VVIAGPKUTFNRDU-STQMWFEESA-N	C20H23N7O7	C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Tetrahydrofolic acids	201.7794755
Adenosine tetraphosphate|C03483	585.9547761	-1	[M-H]-	WWMWAMFHUSTZTA-KQYNXXCUSA-N	C10H17N5O16P4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside polyphosphates	200.4196101
Adenosine tetraphosphate|C03483	607.9367761	-1	[M+Na-2H]-	WWMWAMFHUSTZTA-KQYNXXCUSA-N	C10H17N5O16P4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside polyphosphates	201.1655801
Adenosine tetraphosphate|C03483	631.9602761	-1	[M+HCOO]-	WWMWAMFHUSTZTA-KQYNXXCUSA-N	C10H17N5O16P4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside polyphosphates	202.1254208
CDP-N-methylethanolamine|C03486	459.068731	-1	[M-H]-	RSPRLQAZJOAGFP-QCNRFFRDSA-N	C12H22N4O11P2	CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	Pyrimidine ribonucleoside diphosphates	191.1835288
CDP-N-methylethanolamine|C03486	481.050731	-1	[M+Na-2H]-	RSPRLQAZJOAGFP-QCNRFFRDSA-N	C12H22N4O11P2	CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	Pyrimidine ribonucleoside diphosphates	191.8548524
CDP-N-methylethanolamine|C03486	505.074231	-1	[M+HCOO]-	RSPRLQAZJOAGFP-QCNRFFRDSA-N	C12H22N4O11P2	CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	Pyrimidine ribonucleoside diphosphates	192.7305122
D-4'-Phosphopantothenate|C03492	298.0697033	-1	[M-H]-	XHFVGHPGDLDEQO-ZETCQYMHSA-N	C9H18NO8P	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O	Beta amino acids and derivatives	162.4304661
D-4'-Phosphopantothenate|C03492	320.0517033	-1	[M+Na-2H]-	XHFVGHPGDLDEQO-ZETCQYMHSA-N	C9H18NO8P	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O	Beta amino acids and derivatives	163.1863864
D-4'-Phosphopantothenate|C03492	344.0752033	-1	[M+HCOO]-	XHFVGHPGDLDEQO-ZETCQYMHSA-N	C9H18NO8P	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O	Beta amino acids and derivatives	164.1209867
D-4-Hydroxyphenylglycine|C03493	166.0509432	-1	[M-H]-	LJCWONGJFPCTTL-SSDOTTSWSA-N	C8H9NO3	C1=CC(=CC=C1[C@H](C(=O)O)N)O	Alpha amino acids	133.4135435
D-4-Hydroxyphenylglycine|C03493	188.0329432	-1	[M+Na-2H]-	LJCWONGJFPCTTL-SSDOTTSWSA-N	C8H9NO3	C1=CC(=CC=C1[C@H](C(=O)O)N)O	Alpha amino acids	134.4679342
D-4-Hydroxyphenylglycine|C03493	212.0564432	-1	[M+HCOO]-	LJCWONGJFPCTTL-SSDOTTSWSA-N	C8H9NO3	C1=CC(=CC=C1[C@H](C(=O)O)N)O	Alpha amino acids	135.695414
D-Erythritol 4-phosphate|C03494	201.0169394	-1	[M-H]-	QRDCEYBRRFPBMZ-IUYQGCFVSA-N	C4H11O7P	C([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Monoalkyl phosphates	135.4688429
D-Erythritol 4-phosphate|C03494	222.9989394	-1	[M+Na-2H]-	QRDCEYBRRFPBMZ-IUYQGCFVSA-N	C4H11O7P	C([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Monoalkyl phosphates	137.0522567
D-Erythritol 4-phosphate|C03494	247.0224394	-1	[M+HCOO]-	QRDCEYBRRFPBMZ-IUYQGCFVSA-N	C4H11O7P	C([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Monoalkyl phosphates	138.8535621
Deoxy-5-methylcytidylate|C03495	320.0652866	-1	[M-H]-	RGDVNLHBCKWZDA-XLPZGREQSA-N	C10H16N3O7P	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	166.8330312
Deoxy-5-methylcytidylate|C03495	342.0472866	-1	[M+Na-2H]-	RGDVNLHBCKWZDA-XLPZGREQSA-N	C10H16N3O7P	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	166.8727318
Deoxy-5-methylcytidylate|C03495	366.0707866	-1	[M+HCOO]-	RGDVNLHBCKWZDA-XLPZGREQSA-N	C10H16N3O7P	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	167.0346751
Ethyl (R)-3-hydroxybutanoate|C03499	131.0713443	-1	[M-H]-	OMSUIQOIVADKIM-RXMQYKEDSA-N	C6H12O3	CCOC(=O)C[C@@H](C)O	Beta hydroxy acids and derivatives	130.699295
Ethyl (R)-3-hydroxybutanoate|C03499	153.0533443	-1	[M+Na-2H]-	OMSUIQOIVADKIM-RXMQYKEDSA-N	C6H12O3	CCOC(=O)C[C@@H](C)O	Beta hydroxy acids and derivatives	133.5461702
Ethyl (R)-3-hydroxybutanoate|C03499	177.0768443	-1	[M+HCOO]-	OMSUIQOIVADKIM-RXMQYKEDSA-N	C6H12O3	CCOC(=O)C[C@@H](C)O	Beta hydroxy acids and derivatives	136.7145654
Ethyl 3-oxobutanoate|C03500	129.0556943	-1	[M-H]-	XYIBRDXRRQCHLP-UHFFFAOYSA-N	C6H10O3	CCOC(=O)CC(=O)C	Beta-keto acids and derivatives	129.3053948
Ethyl 3-oxobutanoate|C03500	151.0376943	-1	[M+Na-2H]-	XYIBRDXRRQCHLP-UHFFFAOYSA-N	C6H10O3	CCOC(=O)CC(=O)C	Beta-keto acids and derivatives	132.1018292
Ethyl 3-oxobutanoate|C03500	175.0611943	-1	[M+HCOO]-	XYIBRDXRRQCHLP-UHFFFAOYSA-N	C6H10O3	CCOC(=O)CC(=O)C	Beta-keto acids and derivatives	135.2135523
Flavonol 3-O-D-galactoside|C03502	399.1085178	-1	[M-H]-	XUDNWQSXPROHLK-RCHULGBISA-N	C21H20O8	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O	Flavonoid-3-O-glycosides	193.5084734
Flavonol 3-O-D-galactoside|C03502	421.0905178	-1	[M+Na-2H]-	XUDNWQSXPROHLK-RCHULGBISA-N	C21H20O8	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O	Flavonoid-3-O-glycosides	193.4648932
Flavonol 3-O-D-galactoside|C03502	445.1140178	-1	[M+HCOO]-	XUDNWQSXPROHLK-RCHULGBISA-N	C21H20O8	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O	Flavonoid-3-O-glycosides	193.5692527
Glucosyloxyanthraquinone|C03503	385.0928677	-1	[M-H]-	KIAQLDGFGYNFJU-DBTZYBQZSA-N	C20H18O8	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	187.097546
Glucosyloxyanthraquinone|C03503	407.0748677	-1	[M+Na-2H]-	KIAQLDGFGYNFJU-DBTZYBQZSA-N	C20H18O8	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	186.8591185
Glucosyloxyanthraquinone|C03503	431.0983677	-1	[M+HCOO]-	KIAQLDGFGYNFJU-DBTZYBQZSA-N	C20H18O8	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	186.742612
Hydroxyacetone phosphate|C03505	152.99581	-1	[M-H]-	YUDNQQJOVFPCTF-UHFFFAOYSA-N	C3H7O5P	CC(=O)COP(=O)(O)O	Monoalkyl phosphates	127.7270461
Hydroxyacetone phosphate|C03505	174.97781	-1	[M+Na-2H]-	YUDNQQJOVFPCTF-UHFFFAOYSA-N	C3H7O5P	CC(=O)COP(=O)(O)O	Monoalkyl phosphates	130.4948168
Hydroxyacetone phosphate|C03505	199.00131	-1	[M+HCOO]-	YUDNQQJOVFPCTF-UHFFFAOYSA-N	C3H7O5P	CC(=O)COP(=O)(O)O	Monoalkyl phosphates	133.5688669
Indoleglycerol phosphate|C03506	286.0485739	-1	[M-H]-	NQEQTYPJSIEPHW-MNOVXSKESA-N	C11H14NO6P	C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)(O)O)O)O	3-alkylindoles	160.3481541
Indoleglycerol phosphate|C03506	308.0305739	-1	[M+Na-2H]-	NQEQTYPJSIEPHW-MNOVXSKESA-N	C11H14NO6P	C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)(O)O)O)O	3-alkylindoles	160.3258261
Indoleglycerol phosphate|C03506	332.0540739	-1	[M+HCOO]-	NQEQTYPJSIEPHW-MNOVXSKESA-N	C11H14NO6P	C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)(O)O)O)O	3-alkylindoles	160.4186751
L-Methionine sulfoximine|C03510	179.0495633	-1	[M-H]-	SXTAYKAGBXMACB-DPVSGNNYSA-N	C5H12N2O3S	CS(=N)(=O)CC[C@@H](C(=O)O)N	L-alpha-amino acids	135.1457319
L-Methionine sulfoximine|C03510	201.0315633	-1	[M+Na-2H]-	SXTAYKAGBXMACB-DPVSGNNYSA-N	C5H12N2O3S	CS(=N)(=O)CC[C@@H](C(=O)O)N	L-alpha-amino acids	137.0603417
L-Methionine sulfoximine|C03510	225.0550633	-1	[M+HCOO]-	SXTAYKAGBXMACB-DPVSGNNYSA-N	C5H12N2O3S	CS(=N)(=O)CC[C@@H](C(=O)O)N	L-alpha-amino acids	139.2201317
Limonin|C03514	469.1867682	-1	[M-H]-	KBDSLGBFQAGHBE-MSGMIQHVSA-N	C26H30O8	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C	Limonoids	213.2885532
Limonin|C03514	491.1687682	-1	[M+Na-2H]-	KBDSLGBFQAGHBE-MSGMIQHVSA-N	C26H30O8	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C	Limonoids	214.1681172
Limonin|C03514	515.1922682	-1	[M+HCOO]-	KBDSLGBFQAGHBE-MSGMIQHVSA-N	C26H30O8	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C	Limonoids	215.2902008
Luteolin 7-O-glucuronide|C03515	461.0725262	-1	[M-H]-	VSUOKLTVXQRUSG-ZFORQUDYSA-N	C21H18O12	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O	Flavonoid-7-O-glucuronides	200.5530305
Luteolin 7-O-glucuronide|C03515	483.0545262	-1	[M+Na-2H]-	VSUOKLTVXQRUSG-ZFORQUDYSA-N	C21H18O12	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O	Flavonoid-7-O-glucuronides	200.9481656
Luteolin 7-O-glucuronide|C03515	507.0780262	-1	[M+HCOO]-	VSUOKLTVXQRUSG-ZFORQUDYSA-N	C21H18O12	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O	Flavonoid-7-O-glucuronides	201.5376617
Magnesium protoporphyrin|C03516	583.2200975	-1	[M-H]-	REJJDEGSUOCEEW-UHFFFAOYSA-L	C34H32MgN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Mg+2]	NA	238.2782619
Magnesium protoporphyrin|C03516	605.2020975	-1	[M+Na-2H]-	REJJDEGSUOCEEW-UHFFFAOYSA-L	C34H32MgN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Mg+2]	NA	240.8919785
Magnesium protoporphyrin|C03516	629.2255975	-1	[M+HCOO]-	REJJDEGSUOCEEW-UHFFFAOYSA-L	C34H32MgN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Mg+2]	NA	243.9050622
N-Acetyl-L-phenylalanine|C03519	206.0822434	-1	[M-H]-	CBQJSKKFNMDLON-JTQLQIEISA-N	C11H13NO3	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O	Phenylalanine and derivatives	146.7056377
N-Acetyl-L-phenylalanine|C03519	228.0642434	-1	[M+Na-2H]-	CBQJSKKFNMDLON-JTQLQIEISA-N	C11H13NO3	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O	Phenylalanine and derivatives	147.2562566
N-Acetyl-L-phenylalanine|C03519	252.0877434	-1	[M+HCOO]-	CBQJSKKFNMDLON-JTQLQIEISA-N	C11H13NO3	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O	Phenylalanine and derivatives	147.952599
N-Methyl-4-aminobenzoate|C03522	150.0560286	-1	[M-H]-	ZVIDMSBTYRSMAR-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=C(C=C1)C(=O)O	Aminobenzoic acids	130.9026854
N-Methyl-4-aminobenzoate|C03522	172.0380286	-1	[M+Na-2H]-	ZVIDMSBTYRSMAR-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=C(C=C1)C(=O)O	Aminobenzoic acids	132.2631877
N-Methyl-4-aminobenzoate|C03522	196.0615286	-1	[M+HCOO]-	ZVIDMSBTYRSMAR-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=C(C=C1)C(=O)O	Aminobenzoic acids	133.8189171
N2'-Acetylgentamicin C1a|C03524	490.2882136	-1	[M-H]-	RLGSXXMFPPOROB-JOYMZIHVSA-N	C21H41N5O8	CC(=O)N[C@@H]1CC[C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)CN	Aminocyclitol glycosides	217.2959092
N2'-Acetylgentamicin C1a|C03524	512.2702136	-1	[M+Na-2H]-	RLGSXXMFPPOROB-JOYMZIHVSA-N	C21H41N5O8	CC(=O)N[C@@H]1CC[C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)CN	Aminocyclitol glycosides	217.9303174
N2'-Acetylgentamicin C1a|C03524	536.2937136	-1	[M+HCOO]-	RLGSXXMFPPOROB-JOYMZIHVSA-N	C21H41N5O8	CC(=O)N[C@@H]1CC[C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)CN	Aminocyclitol glycosides	218.7835553
O-Acetylneuraminic acid|C03525	308.0986813	-1	[M-H]-	BJOZNDRNJJZHPZ-LUWBGTNYSA-N	C11H19NO9	CC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](CC(O1)(C(=O)O)O)O)N)O)O	Neuraminic acids	166.8410579
O-Acetylneuraminic acid|C03525	330.0806813	-1	[M+Na-2H]-	BJOZNDRNJJZHPZ-LUWBGTNYSA-N	C11H19NO9	CC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](CC(O1)(C(=O)O)O)O)N)O)O	Neuraminic acids	166.7907692
O-Acetylneuraminic acid|C03525	354.1041813	-1	[M+HCOO]-	BJOZNDRNJJZHPZ-LUWBGTNYSA-N	C11H19NO9	CC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](CC(O1)(C(=O)O)O)O)N)O)O	Neuraminic acids	166.8629196
Oxidized Latia luciferin|C03527	193.1597655	-1	[M-H]-	QJJDNZGPQDGNDX-UHFFFAOYSA-N	C13H22O	CC1=C(C(CCC1)(C)C)CCC(=O)C	Sesquiterpenoids	152.3799738
Oxidized Latia luciferin|C03527	215.1417655	-1	[M+Na-2H]-	QJJDNZGPQDGNDX-UHFFFAOYSA-N	C13H22O	CC1=C(C(CCC1)(C)C)CCC(=O)C	Sesquiterpenoids	153.4904924
Oxidized Latia luciferin|C03527	239.1652655	-1	[M+HCOO]-	QJJDNZGPQDGNDX-UHFFFAOYSA-N	C13H22O	CC1=C(C(CCC1)(C)C)CCC(=O)C	Sesquiterpenoids	154.8045042
Pyrimidine 5'-nucleotide|C03536	292.0465625	-1	[M-H]-	HOIOQWNHWWQJPL-FNCVBFRFSA-O	C9H14N2O7P	C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	NA	159.2877998
Pyrimidine 5'-nucleotide|C03536	314.0285625	-1	[M+Na-2H]-	HOIOQWNHWWQJPL-FNCVBFRFSA-O	C9H14N2O7P	C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	NA	158.9330342
Pyrimidine 5'-nucleotide|C03536	338.0520625	-1	[M+HCOO]-	HOIOQWNHWWQJPL-FNCVBFRFSA-O	C9H14N2O7P	C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	NA	158.6559699
S-Acetylthioethanolamine|C03537	118.033185	-1	[M-H]-	YBWLIIDAKFNRBL-UHFFFAOYSA-N	C4H9NOS	CC(=O)SCCN	Thioesters	132.2809538
S-Acetylthioethanolamine|C03537	140.015185	-1	[M+Na-2H]-	YBWLIIDAKFNRBL-UHFFFAOYSA-N	C4H9NOS	CC(=O)SCCN	Thioesters	136.2894338
S-Acetylthioethanolamine|C03537	164.038685	-1	[M+HCOO]-	YBWLIIDAKFNRBL-UHFFFAOYSA-N	C4H9NOS	CC(=O)SCCN	Thioesters	140.710474
S-Ribosyl-L-homocysteine|C03539	266.0703584	-1	[M-H]-	IQFWYNFDWRYSRA-BLELIYKESA-N	C9H17NO6S	C(CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O)[C@@H](C(=O)O)N	Pentoses	156.7836797
S-Ribosyl-L-homocysteine|C03539	288.0523584	-1	[M+Na-2H]-	IQFWYNFDWRYSRA-BLELIYKESA-N	C9H17NO6S	C(CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O)[C@@H](C(=O)O)N	Pentoses	157.1662172
S-Ribosyl-L-homocysteine|C03539	312.0758584	-1	[M+HCOO]-	IQFWYNFDWRYSRA-BLELIYKESA-N	C9H17NO6S	C(CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O)[C@@H](C(=O)O)N	Pentoses	157.6892988
trans-2,3-Epoxysuccinate|C03548	130.9985733	-1	[M-H]-	DCEMCPAKSGRHCN-JCYAYHJZSA-N	C4H4O5	[C@@H]1([C@@H](O1)C(=O)O)C(=O)O	Oxirane carboxylic acids	120.037627
trans-2,3-Epoxysuccinate|C03548	152.9805733	-1	[M+Na-2H]-	DCEMCPAKSGRHCN-JCYAYHJZSA-N	C4H4O5	[C@@H]1([C@@H](O1)C(=O)O)C(=O)O	Oxirane carboxylic acids	122.0421145
trans-2,3-Epoxysuccinate|C03548	177.0040733	-1	[M+HCOO]-	DCEMCPAKSGRHCN-JCYAYHJZSA-N	C4H4O5	[C@@H]1([C@@H](O1)C(=O)O)C(=O)O	Oxirane carboxylic acids	124.283577
2-Aminoethylphosphonate|C03557	124.0168798	-1	[M-H]-	QQVDJLLNRSOCEL-UHFFFAOYSA-N	C2H8NO3P	C(CP(=O)(O)O)N	Organic phosphonic acids	123.9824609
2-Aminoethylphosphonate|C03557	145.9988798	-1	[M+Na-2H]-	QQVDJLLNRSOCEL-UHFFFAOYSA-N	C2H8NO3P	C(CP(=O)(O)O)N	Organic phosphonic acids	127.8954412
2-Aminoethylphosphonate|C03557	170.0223798	-1	[M+HCOO]-	QQVDJLLNRSOCEL-UHFFFAOYSA-N	C2H8NO3P	C(CP(=O)(O)O)N	Organic phosphonic acids	132.2075769
1-Pyrroline-2-carboxylate|C03564	112.0403785	-1	[M-H]-	RHTAIKJZSXNELN-UHFFFAOYSA-N	C5H7NO2	C1CC(=NC1)C(=O)O	Pyrrolines	120.1790656
1-Pyrroline-2-carboxylate|C03564	134.0223785	-1	[M+Na-2H]-	RHTAIKJZSXNELN-UHFFFAOYSA-N	C5H7NO2	C1CC(=NC1)C(=O)O	Pyrrolines	122.687374
1-Pyrroline-2-carboxylate|C03564	158.0458785	-1	[M+HCOO]-	RHTAIKJZSXNELN-UHFFFAOYSA-N	C5H7NO2	C1CC(=NC1)C(=O)O	Pyrrolines	125.4788461
2'-Hydroxydihydrodaidzein|C03567	271.0611736	-1	[M-H]-	WBOWBLGZAXVREM-UHFFFAOYSA-N	C15H12O5	C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O	Isoflavanones	163.789256
2'-Hydroxydihydrodaidzein|C03567	293.0431736	-1	[M+Na-2H]-	WBOWBLGZAXVREM-UHFFFAOYSA-N	C15H12O5	C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O	Isoflavanones	163.1995494
2'-Hydroxydihydrodaidzein|C03567	317.0666736	-1	[M+HCOO]-	WBOWBLGZAXVREM-UHFFFAOYSA-N	C15H12O5	C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O	Isoflavanones	162.67924
2'-Phosphoadenylylsulfate|C03568	505.9789299	-1	[M-H]-	SGNZKKOMSOPYFR-KQYNXXCUSA-N	C10H15N5O13P2S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)OP(=O)(O)O	Purine ribonucleoside 2',5'-bisphosphates	188.8973961
2'-Phosphoadenylylsulfate|C03568	527.9609299	-1	[M+Na-2H]-	SGNZKKOMSOPYFR-KQYNXXCUSA-N	C10H15N5O13P2S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)OP(=O)(O)O	Purine ribonucleoside 2',5'-bisphosphates	189.0470888
2'-Phosphoadenylylsulfate|C03568	551.9844299	-1	[M+HCOO]-	SGNZKKOMSOPYFR-KQYNXXCUSA-N	C10H15N5O13P2S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)OP(=O)(O)O	Purine ribonucleoside 2',5'-bisphosphates	189.3526592
2,2',3-Trihydroxybiphenyl|C03569	201.0556943	-1	[M-H]-	USBNIYMZDQVDSO-UHFFFAOYSA-N	C12H10O3	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O	Biphenols	142.3741989
2,2',3-Trihydroxybiphenyl|C03569	223.0376943	-1	[M+Na-2H]-	USBNIYMZDQVDSO-UHFFFAOYSA-N	C12H10O3	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O	Biphenols	142.2842633
2,2',3-Trihydroxybiphenyl|C03569	247.0611943	-1	[M+HCOO]-	USBNIYMZDQVDSO-UHFFFAOYSA-N	C12H10O3	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O	Biphenols	142.2799095
2-Amino-2-methylbutanoate|C03571	116.0716787	-1	[M-H]-	GCHPUFAZSONQIV-UHFFFAOYSA-N	C5H11NO2	CCC(C)(C(=O)O)N	L-alpha-amino acids	125.5700163
2-Amino-2-methylbutanoate|C03571	138.0536787	-1	[M+Na-2H]-	GCHPUFAZSONQIV-UHFFFAOYSA-N	C5H11NO2	CCC(C)(C(=O)O)N	L-alpha-amino acids	128.913973
2-Amino-2-methylbutanoate|C03571	162.0771787	-1	[M+HCOO]-	GCHPUFAZSONQIV-UHFFFAOYSA-N	C5H11NO2	CCC(C)(C(=O)O)N	L-alpha-amino acids	132.616994
2-Chloro-cis,cis-muconate|C03572	174.9803364	-1	[M-H]-	OZNNVVBQWHRHHH-HSFFGMMNSA-N	C6H5ClO4	C(=C\C(=O)O)\C=C(/C(=O)O)\Cl	Medium-chain fatty acids	131.0882642
2-Chloro-cis,cis-muconate|C03572	196.9623364	-1	[M+Na-2H]-	OZNNVVBQWHRHHH-HSFFGMMNSA-N	C6H5ClO4	C(=C\C(=O)O)\C=C(/C(=O)O)\Cl	Medium-chain fatty acids	132.8540263
2-Chloro-cis,cis-muconate|C03572	220.9858364	-1	[M+HCOO]-	OZNNVVBQWHRHHH-HSFFGMMNSA-N	C6H5ClO4	C(=C\C(=O)O)\C=C(/C(=O)O)\Cl	Medium-chain fatty acids	134.8514055
2-Formylaminobenzaldehyde|C03574	148.0403785	-1	[M-H]-	PVIMSPYDDGDCTG-UHFFFAOYSA-N	C8H7NO2	C1=CC=C(C(=C1)C=O)NC=O	Anilides	128.4873197
2-Formylaminobenzaldehyde|C03574	170.0223785	-1	[M+Na-2H]-	PVIMSPYDDGDCTG-UHFFFAOYSA-N	C8H7NO2	C1=CC=C(C(=C1)C=O)NC=O	Anilides	129.7875837
2-Formylaminobenzaldehyde|C03574	194.0458785	-1	[M+HCOO]-	PVIMSPYDDGDCTG-UHFFFAOYSA-N	C8H7NO2	C1=CC=C(C(=C1)C=O)NC=O	Anilides	131.2743057
2-Iodophenol methyl ether|C03575	232.9468629	-1	[M-H]-	DVQWNQBEUKXONL-UHFFFAOYSA-N	C7H7IO	COC1=CC=CC=C1I	Anisoles	136.2253794
2-Iodophenol methyl ether|C03575	254.9288629	-1	[M+Na-2H]-	DVQWNQBEUKXONL-UHFFFAOYSA-N	C7H7IO	COC1=CC=CC=C1I	Anisoles	138.5996072
2-Iodophenol methyl ether|C03575	278.9523629	-1	[M+HCOO]-	DVQWNQBEUKXONL-UHFFFAOYSA-N	C7H7IO	COC1=CC=CC=C1I	Anisoles	141.255247
Coenzyme M|C03576	140.9685361	-1	[M-H]-	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	C2H6O3S2	C(CS(=O)(=O)O)S	Organosulfonic acids	132.8537933
Coenzyme M|C03576	162.9505361	-1	[M+Na-2H]-	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	C2H6O3S2	C(CS(=O)(=O)O)S	Organosulfonic acids	136.8338989
Coenzyme M|C03576	186.9740361	-1	[M+HCOO]-	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	C2H6O3S2	C(CS(=O)(=O)O)S	Organosulfonic acids	141.2192079
20-Hydroxyleukotriene E4|C03577	454.2268592	-1	[M-H]-	BJRMBXPQAMDCMG-CMJQBAFXSA-N	C23H37NO6S	C(CC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)CCO	Leukotrienes	212.7295067
20-Hydroxyleukotriene E4|C03577	476.2088592	-1	[M+Na-2H]-	BJRMBXPQAMDCMG-CMJQBAFXSA-N	C23H37NO6S	C(CC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)CCO	Leukotrienes	215.5016432
20-Hydroxyleukotriene E4|C03577	500.2323592	-1	[M+HCOO]-	BJRMBXPQAMDCMG-CMJQBAFXSA-N	C23H37NO6S	C(CC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)CCO	Leukotrienes	218.7012326
Gibberellin A8|C03579	363.1449033	-1	[M-H]-	WZRRJZYYGOOHRC-JXHFLFEZSA-N	C19H24O7	CC12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	186.6115597
Gibberellin A8|C03579	385.1269033	-1	[M+Na-2H]-	WZRRJZYYGOOHRC-JXHFLFEZSA-N	C19H24O7	CC12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	186.3550687
Gibberellin A8|C03579	409.1504033	-1	[M+HCOO]-	WZRRJZYYGOOHRC-JXHFLFEZSA-N	C19H24O7	CC12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	186.2155051
3''-Adenylylspectinomycin|C03580	660.2035711	-1	[M-H]-	YWELMMKQVLJFMW-QEYXCPIGSA-N	C24H36N7O13P	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@H]3[C@H](O2)[C@H]([C@H]([C@H]([C@@H]3OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)NC)O)NC)O	NA	231.4267163
3''-Adenylylspectinomycin|C03580	682.1855711	-1	[M+Na-2H]-	YWELMMKQVLJFMW-QEYXCPIGSA-N	C24H36N7O13P	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@H]3[C@H](O2)[C@H]([C@H]([C@H]([C@@H]3OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)NC)O)NC)O	NA	233.4759315
3''-Adenylylspectinomycin|C03580	706.2090711	-1	[M+HCOO]-	YWELMMKQVLJFMW-QEYXCPIGSA-N	C24H36N7O13P	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@H]3[C@H](O2)[C@H]([C@H]([C@H]([C@@H]3OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)NC)O)NC)O	NA	235.8562858
Resveratrol|C03582	227.0713443	-1	[M-H]-	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	C14H12O3	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O	Stilbenes	151.7606782
Resveratrol|C03582	249.0533443	-1	[M+Na-2H]-	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	C14H12O3	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O	Stilbenes	151.4540803
Resveratrol|C03582	273.0768443	-1	[M+HCOO]-	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	C14H12O3	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O	Stilbenes	151.230406
3-(Uracil-1-yl)-L-alanine|C03584	198.0520058	-1	[M-H]-	FACUYWPMDKTVFU-BYPYZUCNSA-N	C7H9N3O4	C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	140.3308684
3-(Uracil-1-yl)-L-alanine|C03584	220.0340058	-1	[M+Na-2H]-	FACUYWPMDKTVFU-BYPYZUCNSA-N	C7H9N3O4	C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	141.0030609
3-(Uracil-1-yl)-L-alanine|C03584	244.0575058	-1	[M+HCOO]-	FACUYWPMDKTVFU-BYPYZUCNSA-N	C7H9N3O4	C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	141.8148546
3-Chloro-cis,cis-muconate|C03585	174.9803364	-1	[M-H]-	ICMVYBXQDUXEEE-BXTBVDPRSA-N	C6H5ClO4	C(=C\C(=O)O)\C(=C/C(=O)O)\Cl	Medium-chain fatty acids	131.1717447
3-Chloro-cis,cis-muconate|C03585	196.9623364	-1	[M+Na-2H]-	ICMVYBXQDUXEEE-BXTBVDPRSA-N	C6H5ClO4	C(=C\C(=O)O)\C(=C/C(=O)O)\Cl	Medium-chain fatty acids	132.9413473
3-Chloro-cis,cis-muconate|C03585	220.9858364	-1	[M+HCOO]-	ICMVYBXQDUXEEE-BXTBVDPRSA-N	C6H5ClO4	C(=C\C(=O)O)\C(=C/C(=O)O)\Cl	Medium-chain fatty acids	134.9429247
2-Oxo-2,3-dihydrofuran-5-acetate|C03586	141.0193087	-1	[M-H]-	ZPEHSARSWGDCEX-UHFFFAOYSA-N	C6H6O4	C1C=C(OC1=O)CC(=O)O	Dicarboxylic acids and derivatives	125.588907
2-Oxo-2,3-dihydrofuran-5-acetate|C03586	163.0013087	-1	[M+Na-2H]-	ZPEHSARSWGDCEX-UHFFFAOYSA-N	C6H6O4	C1C=C(OC1=O)CC(=O)O	Dicarboxylic acids and derivatives	127.1850547
2-Oxo-2,3-dihydrofuran-5-acetate|C03586	187.0248087	-1	[M+HCOO]-	ZPEHSARSWGDCEX-UHFFFAOYSA-N	C6H6O4	C1C=C(OC1=O)CC(=O)O	Dicarboxylic acids and derivatives	128.9927015
4,5alpha-Dihydrocortisone|C03588	361.2020243	-1	[M-H]-	YCLWEYIBFOLMEM-FZPGBCFJSA-N	C21H30O5	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	21-hydroxysteroids	192.5038626
4,5alpha-Dihydrocortisone|C03588	383.1840243	-1	[M+Na-2H]-	YCLWEYIBFOLMEM-FZPGBCFJSA-N	C21H30O5	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	21-hydroxysteroids	192.9474483
4,5alpha-Dihydrocortisone|C03588	407.2075243	-1	[M+HCOO]-	YCLWEYIBFOLMEM-FZPGBCFJSA-N	C21H30O5	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	21-hydroxysteroids	193.5851331
4-Hydroxy-2-oxopentanoate|C03589	131.0349588	-1	[M-H]-	HFKQINMYQUXOCH-UHFFFAOYSA-N	C5H8O4	CC(CC(=O)C(=O)O)O	Short-chain keto acids and derivatives	124.9820577
4-Hydroxy-2-oxopentanoate|C03589	153.0169588	-1	[M+Na-2H]-	HFKQINMYQUXOCH-UHFFFAOYSA-N	C5H8O4	CC(CC(=O)C(=O)O)O	Short-chain keto acids and derivatives	127.6405354
4-Hydroxy-2-oxopentanoate|C03589	177.0404588	-1	[M+HCOO]-	HFKQINMYQUXOCH-UHFFFAOYSA-N	C5H8O4	CC(CC(=O)C(=O)O)O	Short-chain keto acids and derivatives	130.5999601
4-Hydroxyphenylglyoxylate|C03590	165.0193087	-1	[M-H]-	KXFJZKUFXHWWAJ-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)C(=O)O)O	Benzoyl derivatives	130.780596
4-Hydroxyphenylglyoxylate|C03590	187.0013087	-1	[M+Na-2H]-	KXFJZKUFXHWWAJ-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)C(=O)O)O	Benzoyl derivatives	131.7084697
4-Hydroxyphenylglyoxylate|C03590	211.0248087	-1	[M+HCOO]-	KXFJZKUFXHWWAJ-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)C(=O)O)O	Benzoyl derivatives	132.7952892
5-Chloro-3-methylcatechol|C03591	157.0061572	-1	[M-H]-	DEMKYMVOIBWYAM-UHFFFAOYSA-N	C7H7ClO2	CC1=CC(=CC(=C1O)O)Cl	4-chlorocatechols	125.0124037
5-Chloro-3-methylcatechol|C03591	178.9881572	-1	[M+Na-2H]-	DEMKYMVOIBWYAM-UHFFFAOYSA-N	C7H7ClO2	CC1=CC(=CC(=C1O)O)Cl	4-chlorocatechols	126.6610535
5-Chloro-3-methylcatechol|C03591	203.0116572	-1	[M+HCOO]-	DEMKYMVOIBWYAM-UHFFFAOYSA-N	C7H7ClO2	CC1=CC(=CC(=C1O)O)Cl	4-chlorocatechols	128.5253304
5-Methyl-2'-deoxycytidine|C03592	240.0989561	-1	[M-H]-	LUCHPKXVUGJYGU-XLPZGREQSA-N	C10H15N3O4	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	154.8342441
5-Methyl-2'-deoxycytidine|C03592	262.0809561	-1	[M+Na-2H]-	LUCHPKXVUGJYGU-XLPZGREQSA-N	C10H15N3O4	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	154.9692369
5-Methyl-2'-deoxycytidine|C03592	286.1044561	-1	[M+HCOO]-	LUCHPKXVUGJYGU-XLPZGREQSA-N	C10H15N3O4	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	155.2180376
7alpha-Hydroxycholesterol|C03594	401.3424811	-1	[M-H]-	OYXZMSRRJOYLLO-RVOWOUOISA-N	C27H46O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C	Cholesterols and derivatives	203.5090847
7alpha-Hydroxycholesterol|C03594	423.3244811	-1	[M+Na-2H]-	OYXZMSRRJOYLLO-RVOWOUOISA-N	C27H46O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C	Cholesterols and derivatives	205.4351468
7alpha-Hydroxycholesterol|C03594	447.3479811	-1	[M+HCOO]-	OYXZMSRRJOYLLO-RVOWOUOISA-N	C27H46O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C	Cholesterols and derivatives	207.7099587
8,11,14-Eicosatrienoyl-CoA|C03595	1054.353225	-1	[M-H]-	FJWJALRUNNZIBB-DDQUOPDJSA-N	C41H68N7O17P3S	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	312.6914238
8,11,14-Eicosatrienoyl-CoA|C03595	1076.335225	-1	[M+Na-2H]-	FJWJALRUNNZIBB-DDQUOPDJSA-N	C41H68N7O17P3S	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	318.9597387
8,11,14-Eicosatrienoyl-CoA|C03595	1100.358725	-1	[M+HCOO]-	FJWJALRUNNZIBB-DDQUOPDJSA-N	C41H68N7O17P3S	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	325.748713
Carboxymethyloxysuccinate|C03600	191.0197027	-1	[M-H]-	CIOXZGOUEYHNBF-UHFFFAOYSA-N	C6H8O7	C(C(C(=O)O)OCC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	134.768461
Carboxymethyloxysuccinate|C03600	213.0017027	-1	[M+Na-2H]-	CIOXZGOUEYHNBF-UHFFFAOYSA-N	C6H8O7	C(C(C(=O)O)OCC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	135.9650577
Carboxymethyloxysuccinate|C03600	237.0252027	-1	[M+HCOO]-	CIOXZGOUEYHNBF-UHFFFAOYSA-N	C6H8O7	C(C(C(=O)O)OCC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	137.3444996
Chloramphenicol 3-acetate|C03601	363.0155916	-1	[M-H]-	VVOIFRARHIZCJD-GHMZBOCLSA-N	C13H14Cl2N2O6	CC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl	Nitrobenzenes	174.6670901
Chloramphenicol 3-acetate|C03601	384.9975916	-1	[M+Na-2H]-	VVOIFRARHIZCJD-GHMZBOCLSA-N	C13H14Cl2N2O6	CC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl	Nitrobenzenes	174.8493881
Chloramphenicol 3-acetate|C03601	409.0210916	-1	[M+HCOO]-	VVOIFRARHIZCJD-GHMZBOCLSA-N	C13H14Cl2N2O6	CC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl	Nitrobenzenes	175.176941
D-Erythrulose 4-phosphate|C03604	199.0012893	-1	[M-H]-	WUVPHPUDYOVMOE-SCSAIBSYSA-N	C4H9O7P	C([C@H](C(=O)CO)O)OP(=O)(O)O	Monoalkyl phosphates	133.880808
D-Erythrulose 4-phosphate|C03604	220.9832893	-1	[M+Na-2H]-	WUVPHPUDYOVMOE-SCSAIBSYSA-N	C4H9O7P	C([C@H](C(=O)CO)O)OP(=O)(O)O	Monoalkyl phosphates	135.3919799
D-Erythrulose 4-phosphate|C03604	245.0067893	-1	[M+HCOO]-	WUVPHPUDYOVMOE-SCSAIBSYSA-N	C4H9O7P	C([C@H](C(=O)CO)O)OP(=O)(O)O	Monoalkyl phosphates	137.1128335
D-Hamamelose 2(1)-phosphate|C03606	259.0224187	-1	[M-H]-	CCVWXXPZLVDVMU-DUVQVXGLSA-N	C6H13O9P	C1[C@H]([C@H]([C@@](C(O1)O)(COP(=O)(O)O)O)O)O	NA	146.1855007
D-Hamamelose 2(1)-phosphate|C03606	281.0044187	-1	[M+Na-2H]-	CCVWXXPZLVDVMU-DUVQVXGLSA-N	C6H13O9P	C1[C@H]([C@H]([C@@](C(O1)O)(COP(=O)(O)O)O)O)O	NA	146.4934293
D-Hamamelose 2(1)-phosphate|C03606	305.0279187	-1	[M+HCOO]-	CCVWXXPZLVDVMU-DUVQVXGLSA-N	C6H13O9P	C1[C@H]([C@H]([C@@](C(O1)O)(COP(=O)(O)O)O)O)O	NA	146.9235902
Inosine 5'-tetraphosphate|C03614	586.9387917	-1	[M-H]-	CNCKBPIZHHRXIO-KQYNXXCUSA-N	C10H16N4O17P4	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside polyphosphates	199.1360229
Inosine 5'-tetraphosphate|C03614	608.9207917	-1	[M+Na-2H]-	CNCKBPIZHHRXIO-KQYNXXCUSA-N	C10H16N4O17P4	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside polyphosphates	199.7825796
Inosine 5'-tetraphosphate|C03614	632.9442917	-1	[M+HCOO]-	CNCKBPIZHHRXIO-KQYNXXCUSA-N	C10H16N4O17P4	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Purine ribonucleoside polyphosphates	200.6343772
L-threo-3-Methylaspartate|C03618	146.0458578	-1	[M-H]-	LXRUAYBIUSUULX-HRFVKAFMSA-N	C5H9NO4	C[C@@H]([C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	126.7909553
L-threo-3-Methylaspartate|C03618	168.0278578	-1	[M+Na-2H]-	LXRUAYBIUSUULX-HRFVKAFMSA-N	C5H9NO4	C[C@@H]([C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	129.066638
L-threo-3-Methylaspartate|C03618	192.0513578	-1	[M+HCOO]-	LXRUAYBIUSUULX-HRFVKAFMSA-N	C5H9NO4	C[C@@H]([C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	131.6106627
Methyl beta-D-galactoside|C03619	193.0717383	-1	[M-H]-	HOVAGTYPODGVJG-VOQCIKJUSA-N	C7H14O6	CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O	O-glycosyl compounds	137.7728963
Methyl beta-D-galactoside|C03619	215.0537383	-1	[M+Na-2H]-	HOVAGTYPODGVJG-VOQCIKJUSA-N	C7H14O6	CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O	O-glycosyl compounds	138.6859736
Methyl beta-D-galactoside|C03619	239.0772383	-1	[M+HCOO]-	HOVAGTYPODGVJG-VOQCIKJUSA-N	C7H14O6	CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O	O-glycosyl compounds	139.7661523
N-Acetoxy-4-aminobiphenyl|C03621	226.0873288	-1	[M-H]-	NRUZSSFWZUVQMS-UHFFFAOYSA-N	C14H13NO2	CC(=O)ONC1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	155.1252868
N-Acetoxy-4-aminobiphenyl|C03621	248.0693288	-1	[M+Na-2H]-	NRUZSSFWZUVQMS-UHFFFAOYSA-N	C14H13NO2	CC(=O)ONC1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	154.8794132
N-Acetoxy-4-aminobiphenyl|C03621	272.0928288	-1	[M+HCOO]-	NRUZSSFWZUVQMS-UHFFFAOYSA-N	C14H13NO2	CC(=O)ONC1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	154.7194105
N-Hydroxy-4-aminobiphenyl|C03622	184.0767641	-1	[M-H]-	MYVLYOJYVMLSFA-UHFFFAOYSA-N	C12H11NO	C1=CC=C(C=C1)C2=CC=C(C=C2)NO	Biphenyls and derivatives	142.4344756
N-Hydroxy-4-aminobiphenyl|C03622	206.0587641	-1	[M+Na-2H]-	MYVLYOJYVMLSFA-UHFFFAOYSA-N	C12H11NO	C1=CC=C(C=C1)C2=CC=C(C=C2)NO	Biphenyls and derivatives	142.5387175
N-Hydroxy-4-aminobiphenyl|C03622	230.0822641	-1	[M+HCOO]-	MYVLYOJYVMLSFA-UHFFFAOYSA-N	C12H11NO	C1=CC=C(C=C1)C2=CC=C(C=C2)NO	Biphenyls and derivatives	142.7459106
N-Methyl-2-oxoglutaramate|C03623	158.0458578	-1	[M-H]-	MOIJYNHJLPUMNX-UHFFFAOYSA-N	C6H9NO4	CNC(=O)CCC(=O)C(=O)O	Short-chain keto acids and derivatives	131.6137601
N-Methyl-2-oxoglutaramate|C03623	180.0278578	-1	[M+Na-2H]-	MOIJYNHJLPUMNX-UHFFFAOYSA-N	C6H9NO4	CNC(=O)CCC(=O)C(=O)O	Short-chain keto acids and derivatives	133.4625237
N-Methyl-2-oxoglutaramate|C03623	204.0513578	-1	[M+HCOO]-	MOIJYNHJLPUMNX-UHFFFAOYSA-N	C6H9NO4	CNC(=O)CCC(=O)C(=O)O	Short-chain keto acids and derivatives	135.5498637
N-Phosphohypotaurocyamine|C03624	230.0005781	-1	[M-H]-	ZGZSALVJNJADDS-UHFFFAOYSA-N	C3H10N3O5PS	C(CS(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	140.4667931
N-Phosphohypotaurocyamine|C03624	251.9825781	-1	[M+Na-2H]-	ZGZSALVJNJADDS-UHFFFAOYSA-N	C3H10N3O5PS	C(CS(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	141.8421915
N-Phosphohypotaurocyamine|C03624	276.0060781	-1	[M+HCOO]-	ZGZSALVJNJADDS-UHFFFAOYSA-N	C3H10N3O5PS	C(CS(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	143.4179652
NG,NG-Dimethyl-L-arginine|C03626	201.135676	-1	[M-H]-	YDGMGEXADBMOMJ-LURJTMIESA-N	C8H18N4O2	CN(C)C(=NCCC[C@@H](C(=O)O)N)N	Arginine and derivatives	146.6087327
NG,NG-Dimethyl-L-arginine|C03626	223.117676	-1	[M+Na-2H]-	YDGMGEXADBMOMJ-LURJTMIESA-N	C8H18N4O2	CN(C)C(=NCCC[C@@H](C(=O)O)N)N	Arginine and derivatives	147.8781307
NG,NG-Dimethyl-L-arginine|C03626	247.141176	-1	[M+HCOO]-	YDGMGEXADBMOMJ-LURJTMIESA-N	C8H18N4O2	CN(C)C(=NCCC[C@@H](C(=O)O)N)N	Arginine and derivatives	149.354679
O-Phosphorylhydroxylamine|C03629	111.9804943	-1	[M-H]-	JZTPOMIFAFKKSK-UHFFFAOYSA-N	H4NO4P	NOP(=O)(O)O	Non-metal phosphates	125.9047278
O-Phosphorylhydroxylamine|C03629	133.9624943	-1	[M+Na-2H]-	JZTPOMIFAFKKSK-UHFFFAOYSA-N	H4NO4P	NOP(=O)(O)O	Non-metal phosphates	130.682512
O-Phosphorylhydroxylamine|C03629	157.9859943	-1	[M+HCOO]-	JZTPOMIFAFKKSK-UHFFFAOYSA-N	H4NO4P	NOP(=O)(O)O	Non-metal phosphates	135.9248754
Oleoylglycerone phosphate|C03630	433.2360405	-1	[M-H]-	YZKFNNQAEBNCEN-KTKRTIGZSA-N	C21H39O7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	205.7251132
Oleoylglycerone phosphate|C03630	455.2180405	-1	[M+Na-2H]-	YZKFNNQAEBNCEN-KTKRTIGZSA-N	C21H39O7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	208.2343106
Oleoylglycerone phosphate|C03630	479.2415405	-1	[M+HCOO]-	YZKFNNQAEBNCEN-KTKRTIGZSA-N	C21H39O7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	211.1480963
Phorbol 12,13-dibutanoate|C03634	503.2650186	-1	[M-H]-	BQJRUJTZSGYBEZ-YVQNUNKESA-N	C28H40O8	CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C	Phorbol esters	214.1082526
Phorbol 12,13-dibutanoate|C03634	525.2470186	-1	[M+Na-2H]-	BQJRUJTZSGYBEZ-YVQNUNKESA-N	C28H40O8	CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C	Phorbol esters	215.9477702
Phorbol 12,13-dibutanoate|C03634	549.2705186	-1	[M+HCOO]-	BQJRUJTZSGYBEZ-YVQNUNKESA-N	C28H40O8	CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C	Phorbol esters	218.1124229
Sphingosyl-phosphocholine|C03640	464.3384347	-1	[M-H]-	JLVSPVFPBBFMBE-HXSWCURESA-O	C23H50N2O5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O	Sphingosylphosphorylcholines	221.2160348
Sphingosyl-phosphocholine|C03640	486.3204347	-1	[M+Na-2H]-	JLVSPVFPBBFMBE-HXSWCURESA-O	C23H50N2O5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O	Sphingosylphosphorylcholines	223.7487508
Sphingosyl-phosphocholine|C03640	510.3439347	-1	[M+HCOO]-	JLVSPVFPBBFMBE-HXSWCURESA-O	C23H50N2O5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O	Sphingosylphosphorylcholines	226.6343388
Sterol 3-beta-D-glucoside|C03641	409.2595392	-1	[M-H]-	XJOFOZUEVJESOR-BOKRIMDLSA-N	C23H38O6	C1CC2CCC3C4CC[C@@H](CC4CCC3C2C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	NA	195.8274318
Sterol 3-beta-D-glucoside|C03641	431.2415392	-1	[M+Na-2H]-	XJOFOZUEVJESOR-BOKRIMDLSA-N	C23H38O6	C1CC2CCC3C4CC[C@@H](CC4CCC3C2C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	NA	196.4843662
Sterol 3-beta-D-glucoside|C03641	455.2650392	-1	[M+HCOO]-	XJOFOZUEVJESOR-BOKRIMDLSA-N	C23H38O6	C1CC2CCC3C4CC[C@@H](CC4CCC3C2C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	NA	197.3610903
Taurolithocholate sulfate|C03642	562.2513598	-1	[M-H]-	HSNPMXROZIQAQD-GBURMNQMSA-N	C26H45NO8S2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C	Taurinated bile acids and derivatives	217.3153892
Taurolithocholate sulfate|C03642	584.2333598	-1	[M+Na-2H]-	HSNPMXROZIQAQD-GBURMNQMSA-N	C26H45NO8S2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C	Taurinated bile acids and derivatives	220.3538111
Taurolithocholate sulfate|C03642	608.2568598	-1	[M+HCOO]-	HSNPMXROZIQAQD-GBURMNQMSA-N	C26H45NO8S2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C	Taurinated bile acids and derivatives	223.8290407
Bis-gamma-glutamylcystine|C03646	497.1017352	-1	[M-H]-	GOZJYXJJQVGDOJ-XKNYDFJKSA-N	C16H26N4O10S2	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	198.2818563
Bis-gamma-glutamylcystine|C03646	519.0837352	-1	[M+Na-2H]-	GOZJYXJJQVGDOJ-XKNYDFJKSA-N	C16H26N4O10S2	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	199.3000138
Bis-gamma-glutamylcystine|C03646	543.1072352	-1	[M+HCOO]-	GOZJYXJJQVGDOJ-XKNYDFJKSA-N	C16H26N4O10S2	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	200.5591575
cis-3,4-Leucopelargonidin|C03648	289.0717383	-1	[M-H]-	FSVMLWOLZHGCQX-SOUVJXGZSA-N	C15H14O6	C1=CC(=CC=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O	Leucoanthocyanidins	167.2126889
cis-3,4-Leucopelargonidin|C03648	311.0537383	-1	[M+Na-2H]-	FSVMLWOLZHGCQX-SOUVJXGZSA-N	C15H14O6	C1=CC(=CC=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O	Leucoanthocyanidins	166.7948638
cis-3,4-Leucopelargonidin|C03648	335.0772383	-1	[M+HCOO]-	FSVMLWOLZHGCQX-SOUVJXGZSA-N	C15H14O6	C1=CC(=CC=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O	Leucoanthocyanidins	166.4678799
(2R,3S)-2,3-Dimethylmalate|C03652	161.0455235	-1	[M-H]-	WTIIULQJLZEHGZ-HODUVHNASA-N	C6H10O5	C[C@H](C(=O)O)C(C)(C(=O)O)O	Hydroxy fatty acids	130.6429232
(2R,3S)-2,3-Dimethylmalate|C03652	183.0275235	-1	[M+Na-2H]-	WTIIULQJLZEHGZ-HODUVHNASA-N	C6H10O5	C[C@H](C(=O)O)C(C)(C(=O)O)O	Hydroxy fatty acids	132.6119741
(2R,3S)-2,3-Dimethylmalate|C03652	207.0510235	-1	[M+HCOO]-	WTIIULQJLZEHGZ-HODUVHNASA-N	C6H10O5	C[C@H](C(=O)O)C(C)(C(=O)O)O	Hydroxy fatty acids	134.8266667
(S)-5-Amino-3-oxohexanoic acid|C03656	144.0665933	-1	[M-H]-	FAASBXNEOGMQHS-BYPYZUCNSA-N	C6H11NO3	C[C@@H](CC(=O)CC(=O)O)N	Medium-chain keto acids and derivatives	129.5620374
(S)-5-Amino-3-oxohexanoic acid|C03656	166.0485933	-1	[M+Na-2H]-	FAASBXNEOGMQHS-BYPYZUCNSA-N	C6H11NO3	C[C@@H](CC(=O)CC(=O)O)N	Medium-chain keto acids and derivatives	131.8067844
(S)-5-Amino-3-oxohexanoic acid|C03656	190.0720933	-1	[M+HCOO]-	FAASBXNEOGMQHS-BYPYZUCNSA-N	C6H11NO3	C[C@@H](CC(=O)CC(=O)O)N	Medium-chain keto acids and derivatives	134.3249885
1,4-Dihydroxy-2-naphthoate|C03657	203.0349588	-1	[M-H]-	VOJUXHHACRXLTD-UHFFFAOYSA-N	C11H8O4	C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O	Naphthalenecarboxylic acids	141.5740602
1,4-Dihydroxy-2-naphthoate|C03657	225.0169588	-1	[M+Na-2H]-	VOJUXHHACRXLTD-UHFFFAOYSA-N	C11H8O4	C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O	Naphthalenecarboxylic acids	141.5128375
1,4-Dihydroxy-2-naphthoate|C03657	249.0404588	-1	[M+HCOO]-	VOJUXHHACRXLTD-UHFFFAOYSA-N	C11H8O4	C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O	Naphthalenecarboxylic acids	141.5361729
1F-beta-D-Fructosylsucrose|C03661	503.1617352	-1	[M-H]-	VAWYEUIPHLMNNF-OESPXIITSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O	Oligosaccharides	206.500721
1F-beta-D-Fructosylsucrose|C03661	525.1437352	-1	[M+Na-2H]-	VAWYEUIPHLMNNF-OESPXIITSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O	Oligosaccharides	206.4486688
1F-beta-D-Fructosylsucrose|C03661	549.1672352	-1	[M+HCOO]-	VAWYEUIPHLMNNF-OESPXIITSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O	Oligosaccharides	206.5516524
2'-Hydroxypseudobaptigenin|C03662	301.0353527	-1	[M-H]-	LDAGXWNIKJJGNC-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C(=C3O)O)O)O	NA	165.9113468
2'-Hydroxypseudobaptigenin|C03662	323.0173527	-1	[M+Na-2H]-	LDAGXWNIKJJGNC-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C(=C3O)O)O)O	NA	165.1852963
2'-Hydroxypseudobaptigenin|C03662	347.0408527	-1	[M+HCOO]-	LDAGXWNIKJJGNC-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C(=C3O)O)O)O	NA	164.5220923
2',4'-Dihydroxyacetophenone|C03663	151.0400442	-1	[M-H]-	SULYEHHGGXARJS-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=C(C=C(C=C1)O)O	Alkyl-phenylketones	129.0519043
2',4'-Dihydroxyacetophenone|C03663	173.0220442	-1	[M+Na-2H]-	SULYEHHGGXARJS-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=C(C=C(C=C1)O)O	Alkyl-phenylketones	130.3720165
2',4'-Dihydroxyacetophenone|C03663	197.0455442	-1	[M+HCOO]-	SULYEHHGGXARJS-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=C(C=C(C=C1)O)O	Alkyl-phenylketones	131.8839851
2,4-Dichlorophenoxyacetate|C03664	218.9620995	-1	[M-H]-	OVSKIKFHRZPJSS-UHFFFAOYSA-N	C8H6Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	138.5397615
2,4-Dichlorophenoxyacetate|C03664	240.9440995	-1	[M+Na-2H]-	OVSKIKFHRZPJSS-UHFFFAOYSA-N	C8H6Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	139.342358
2,4-Dichlorophenoxyacetate|C03664	264.9675995	-1	[M+HCOO]-	OVSKIKFHRZPJSS-UHFFFAOYSA-N	C8H6Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	140.2976447
2-Amino-2-methylpropanoate|C03665	102.0560286	-1	[M-H]-	FUOOLUPWFVMBKG-UHFFFAOYSA-N	C4H9NO2	CC(C)(C(=O)O)N	Alpha amino acids	123.8894299
2-Amino-2-methylpropanoate|C03665	124.0380286	-1	[M+Na-2H]-	FUOOLUPWFVMBKG-UHFFFAOYSA-N	C4H9NO2	CC(C)(C(=O)O)N	Alpha amino acids	127.8998993
2-Amino-2-methylpropanoate|C03665	148.0615286	-1	[M+HCOO]-	FUOOLUPWFVMBKG-UHFFFAOYSA-N	C4H9NO2	CC(C)(C(=O)O)N	Alpha amino acids	132.3209539
2-Carboxy-cis,cis-muconate|C03666	185.009138	-1	[M-H]-	SLUDRBHRUDRZJZ-IWQZZHSRSA-N	C7H6O6	C(=C\C(=O)O)\C=C(C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	132.7830986
2-Carboxy-cis,cis-muconate|C03666	206.991138	-1	[M+Na-2H]-	SLUDRBHRUDRZJZ-IWQZZHSRSA-N	C7H6O6	C(=C\C(=O)O)\C=C(C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	133.8774933
2-Carboxy-cis,cis-muconate|C03666	231.014638	-1	[M+HCOO]-	SLUDRBHRUDRZJZ-IWQZZHSRSA-N	C7H6O6	C(=C\C(=O)O)\C=C(C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	135.1485447
2-Pyrone-4,6-dicarboxylate|C03671	182.9934879	-1	[M-H]-	VRMXCPVFSJVVCA-UHFFFAOYSA-N	C7H4O6	C1=C(C=C(OC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	130.5853243
2-Pyrone-4,6-dicarboxylate|C03671	204.9754879	-1	[M+Na-2H]-	VRMXCPVFSJVVCA-UHFFFAOYSA-N	C7H4O6	C1=C(C=C(OC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	131.2227532
2-Pyrone-4,6-dicarboxylate|C03671	228.9989879	-1	[M+HCOO]-	VRMXCPVFSJVVCA-UHFFFAOYSA-N	C7H4O6	C1=C(C=C(OC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	131.9936693
3-(4-Hydroxyphenyl)lactate|C03672	181.0506089	-1	[M-H]-	JVGVDSSUAVXRDY-UHFFFAOYSA-N	C9H10O4	C1=CC(=CC=C1CC(C(=O)O)O)O	Phenylpropanoic acids	137.895121
3-(4-Hydroxyphenyl)lactate|C03672	203.0326089	-1	[M+Na-2H]-	JVGVDSSUAVXRDY-UHFFFAOYSA-N	C9H10O4	C1=CC(=CC=C1CC(C(=O)O)O)O	Phenylpropanoic acids	138.7019663
3-(4-Hydroxyphenyl)lactate|C03672	227.0561089	-1	[M+HCOO]-	JVGVDSSUAVXRDY-UHFFFAOYSA-N	C9H10O4	C1=CC(=CC=C1CC(C(=O)O)O)O	Phenylpropanoic acids	139.6677313
3-(ADP)-2-phosphoglycerate|C03673	594.0044896	-1	[M-H]-	FNEVPPRBJBZTAF-MDSCUQPFSA-N	C13H20N5O16P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)OP(=O)(O)O)O)O	Purine ribonucleoside diphosphates	207.265129
3-(ADP)-2-phosphoglycerate|C03673	615.9864896	-1	[M+Na-2H]-	FNEVPPRBJBZTAF-MDSCUQPFSA-N	C13H20N5O16P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)OP(=O)(O)O)O)O	Purine ribonucleoside diphosphates	208.268704
3-(ADP)-2-phosphoglycerate|C03673	640.0099896	-1	[M+HCOO]-	FNEVPPRBJBZTAF-MDSCUQPFSA-N	C13H20N5O16P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)OP(=O)(O)O)O)O	Purine ribonucleoside diphosphates	209.510109
3-Hydroxy-cis,cis-muconate|C03676	157.0142233	-1	[M-H]-	DLKZGMNZEDNHKO-BXTBVDPRSA-N	C6H6O5	C(=C\C(=O)O)\C(=C/C(=O)O)\O	Medium-chain fatty acids	128.0987877
3-Hydroxy-cis,cis-muconate|C03676	178.9962233	-1	[M+Na-2H]-	DLKZGMNZEDNHKO-BXTBVDPRSA-N	C6H6O5	C(=C\C(=O)O)\C(=C/C(=O)O)\O	Medium-chain fatty acids	129.8092654
3-Hydroxy-cis,cis-muconate|C03676	203.0197233	-1	[M+HCOO]-	DLKZGMNZEDNHKO-BXTBVDPRSA-N	C6H6O5	C(=C\C(=O)O)\C(=C/C(=O)O)\O	Medium-chain fatty acids	131.7447658
4,21-Dehydrogeissoschizine|C03677	350.1635678	-1	[M-H]-	CUHFIPBCFIPFJM-JXSBNBLESA-O	C21H23N2O3	C/C=C\1/C=[N+]2CCC3=C([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)NC4=CC=CC=C34	Beta carbolines	192.3876918
4,21-Dehydrogeissoschizine|C03677	372.1455678	-1	[M+Na-2H]-	CUHFIPBCFIPFJM-JXSBNBLESA-O	C21H23N2O3	C/C=C\1/C=[N+]2CCC3=C([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)NC4=CC=CC=C34	Beta carbolines	192.4806193
4,21-Dehydrogeissoschizine|C03677	396.1690678	-1	[M+HCOO]-	CUHFIPBCFIPFJM-JXSBNBLESA-O	C21H23N2O3	C/C=C\1/C=[N+]2CCC3=C([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)NC4=CC=CC=C34	Beta carbolines	192.7322461
4-Amino-3-hydroxybutanoate|C03678	118.0509432	-1	[M-H]-	YQGDEPYYFWUPGO-UHFFFAOYSA-N	C4H9NO3	C(C(CN)O)C(=O)O	Gamma amino acids and derivatives	123.5006464
4-Amino-3-hydroxybutanoate|C03678	140.0329432	-1	[M+Na-2H]-	YQGDEPYYFWUPGO-UHFFFAOYSA-N	C4H9NO3	C(C(CN)O)C(=O)O	Gamma amino acids and derivatives	126.7174962
4-Amino-3-hydroxybutanoate|C03678	164.0564432	-1	[M+HCOO]-	YQGDEPYYFWUPGO-UHFFFAOYSA-N	C4H9NO3	C(C(CN)O)C(=O)O	Gamma amino acids and derivatives	130.2802318
4-Chlorophenylacetonitrile|C03679	150.0115769	-1	[M-H]-	IVYMIRMKXZAHRV-UHFFFAOYSA-N	C8H6ClN	C1=CC(=CC=C1CC#N)Cl	Benzyl cyanides	126.6204174
4-Chlorophenylacetonitrile|C03679	171.9935769	-1	[M+Na-2H]-	IVYMIRMKXZAHRV-UHFFFAOYSA-N	C8H6ClN	C1=CC(=CC=C1CC#N)Cl	Benzyl cyanides	128.1547327
4-Chlorophenylacetonitrile|C03679	196.0170769	-1	[M+HCOO]-	IVYMIRMKXZAHRV-UHFFFAOYSA-N	C8H6ClN	C1=CC(=CC=C1CC#N)Cl	Benzyl cyanides	129.8980956
4-Imidazolone-5-propanoate|C03680	155.0461922	-1	[M-H]-	HEXMLHKQVUFYME-UHFFFAOYSA-N	C6H8N2O3	C1=NC(C(=O)N1)CCC(=O)O	Imidazolyl carboxylic acids and derivatives	128.8996722
4-Imidazolone-5-propanoate|C03680	177.0281922	-1	[M+Na-2H]-	HEXMLHKQVUFYME-UHFFFAOYSA-N	C6H8N2O3	C1=NC(C(=O)N1)CCC(=O)O	Imidazolyl carboxylic acids and derivatives	130.205922
4-Imidazolone-5-propanoate|C03680	201.0516922	-1	[M+HCOO]-	HEXMLHKQVUFYME-UHFFFAOYSA-N	C6H8N2O3	C1=NC(C(=O)N1)CCC(=O)O	Imidazolyl carboxylic acids and derivatives	131.7001355
5alpha-Pregnane-3,20-dione|C03681	315.2329305	-1	[M-H]-	XMRPGKVKISIQBV-BJMCWZGWSA-N	C21H32O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C	Gluco/mineralocorticoids, progestogins and derivatives	187.2622188
5alpha-Pregnane-3,20-dione|C03681	337.2149305	-1	[M+Na-2H]-	XMRPGKVKISIQBV-BJMCWZGWSA-N	C21H32O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C	Gluco/mineralocorticoids, progestogins and derivatives	187.6869338
5alpha-Pregnane-3,20-dione|C03681	361.2384305	-1	[M+HCOO]-	XMRPGKVKISIQBV-BJMCWZGWSA-N	C21H32O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C	Gluco/mineralocorticoids, progestogins and derivatives	188.29897
6-Acetamido-3-oxohexanoate|C03682	186.077158	-1	[M-H]-	GICCYAKQXAHHKY-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	141.2278669
6-Acetamido-3-oxohexanoate|C03682	208.059158	-1	[M+Na-2H]-	GICCYAKQXAHHKY-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	142.5541461
6-Acetamido-3-oxohexanoate|C03682	232.082658	-1	[M+HCOO]-	GICCYAKQXAHHKY-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	144.0875578
6-Demethylsterigmatocystin|C03683	309.0404381	-1	[M-H]-	RQQOEIJLJPCYJR-BWKAKNAASA-N	C17H10O6	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)O	Sterigmatocystins	173.6426955
6-Demethylsterigmatocystin|C03683	331.0224381	-1	[M+Na-2H]-	RQQOEIJLJPCYJR-BWKAKNAASA-N	C17H10O6	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)O	Sterigmatocystins	172.5991304
6-Demethylsterigmatocystin|C03683	355.0459381	-1	[M+HCOO]-	RQQOEIJLJPCYJR-BWKAKNAASA-N	C17H10O6	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)O	Sterigmatocystins	171.5919173
6-Pyruvoyltetrahydropterin|C03684	236.0788893	-1	[M-H]-	WBJZXBUVECZHCE-UHFFFAOYSA-N	C9H11N5O3	CC(=O)C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N	Pterins and derivatives	152.4381369
6-Pyruvoyltetrahydropterin|C03684	258.0608893	-1	[M+Na-2H]-	WBJZXBUVECZHCE-UHFFFAOYSA-N	C9H11N5O3	CC(=O)C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N	Pterins and derivatives	152.3761206
6-Pyruvoyltetrahydropterin|C03684	282.0843893	-1	[M+HCOO]-	WBJZXBUVECZHCE-UHFFFAOYSA-N	C9H11N5O3	CC(=O)C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N	Pterins and derivatives	152.4063546
7-Methyl-3-oxooctanoyl-CoA|C03685	920.207289	-1	[M-H]-	VAMSVBPIVXQTFY-FUEUKBNZSA-N	C30H50N7O18P3S	CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	269.682905
7-Methyl-3-oxooctanoyl-CoA|C03685	942.189289	-1	[M+Na-2H]-	VAMSVBPIVXQTFY-FUEUKBNZSA-N	C30H50N7O18P3S	CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	274.8049591
7-Methyl-3-oxooctanoyl-CoA|C03685	966.212789	-1	[M+HCOO]-	VAMSVBPIVXQTFY-FUEUKBNZSA-N	C30H50N7O18P3S	CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	280.4347911
O-Methylsterigmatocystin|C03686	337.0717383	-1	[M-H]-	JKUJKKGMOZDDJV-ZRNGKTOUSA-N	C19H14O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC	Sterigmatocystins	183.5759925
O-Methylsterigmatocystin|C03686	359.0537383	-1	[M+Na-2H]-	JKUJKKGMOZDDJV-ZRNGKTOUSA-N	C19H14O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC	Sterigmatocystins	182.8192759
O-Methylsterigmatocystin|C03686	383.0772383	-1	[M+HCOO]-	JKUJKKGMOZDDJV-ZRNGKTOUSA-N	C19H14O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC	Sterigmatocystins	182.1342518
Bis(2-ethylhexyl)phthalate|C03690	389.26971	-1	[M-H]-	BJQHLKABXJIVAM-UHFFFAOYSA-N	C24H38O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	Benzoic acid esters	191.3322297
Bis(2-ethylhexyl)phthalate|C03690	411.25171	-1	[M+Na-2H]-	BJQHLKABXJIVAM-UHFFFAOYSA-N	C24H38O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	Benzoic acid esters	192.9393199
Bis(2-ethylhexyl)phthalate|C03690	435.27521	-1	[M+HCOO]-	BJQHLKABXJIVAM-UHFFFAOYSA-N	C24H38O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	Benzoic acid esters	194.8466474
CMP-N-glycoloylneuraminate|C03691	629.1348824	-1	[M-H]-	HOEWKBQADMRCLO-UIUGZIMDSA-N	C20H31N4O17P	C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O	Pyrimidine nucleotide sugars	228.7966304
CMP-N-glycoloylneuraminate|C03691	651.1168824	-1	[M+Na-2H]-	HOEWKBQADMRCLO-UIUGZIMDSA-N	C20H31N4O17P	C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O	Pyrimidine nucleotide sugars	230.3978145
CMP-N-glycoloylneuraminate|C03691	675.1403824	-1	[M+HCOO]-	HOEWKBQADMRCLO-UIUGZIMDSA-N	C20H31N4O17P	C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O	Pyrimidine nucleotide sugars	232.3040022
L-5-Carboxymethylhydantoin|C03703	157.0254567	-1	[M-H]-	DQQLZADYSWBCOX-REOHCLBHSA-N	C5H6N2O4	C([C@H]1C(=O)NC(=O)N1)C(=O)O	Hydantoins	127.4498913
L-5-Carboxymethylhydantoin|C03703	179.0074567	-1	[M+Na-2H]-	DQQLZADYSWBCOX-REOHCLBHSA-N	C5H6N2O4	C([C@H]1C(=O)NC(=O)N1)C(=O)O	Hydantoins	128.7465173
L-5-Carboxymethylhydantoin|C03703	203.0309567	-1	[M+HCOO]-	DQQLZADYSWBCOX-REOHCLBHSA-N	C5H6N2O4	C([C@H]1C(=O)NC(=O)N1)C(=O)O	Hydantoins	130.2260537
N-Adenylyl-L-phenylalanine|C03709	493.1241985	-1	[M-H]-	OXCQKAQOLIIWJO-URQYDQELSA-N	C19H23N6O8P	C1=CC=C(C=C1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O	Purine ribonucleoside monophosphates	201.4166816
N-Adenylyl-L-phenylalanine|C03709	515.1061985	-1	[M+Na-2H]-	OXCQKAQOLIIWJO-URQYDQELSA-N	C19H23N6O8P	C1=CC=C(C=C1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O	Purine ribonucleoside monophosphates	202.163863
N-Adenylyl-L-phenylalanine|C03709	539.1296985	-1	[M+HCOO]-	OXCQKAQOLIIWJO-URQYDQELSA-N	C19H23N6O8P	C1=CC=C(C=C1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O	Purine ribonucleoside monophosphates	203.1317342
N-Benzyloxycarbonylglycine|C03710	208.0615079	-1	[M-H]-	CJUMAFVKTCBCJK-UHFFFAOYSA-N	C10H11NO4	C1=CC=C(C=C1)COC(=O)NCC(=O)O	Benzyloxycarbonyls	146.4524748
N-Benzyloxycarbonylglycine|C03710	230.0435079	-1	[M+Na-2H]-	CJUMAFVKTCBCJK-UHFFFAOYSA-N	C10H11NO4	C1=CC=C(C=C1)COC(=O)NCC(=O)O	Benzyloxycarbonyls	146.9360612
N-Benzyloxycarbonylglycine|C03710	254.0670079	-1	[M+HCOO]-	CJUMAFVKTCBCJK-UHFFFAOYSA-N	C10H11NO4	C1=CC=C(C=C1)COC(=O)NCC(=O)O	Benzyloxycarbonyls	147.5547483
N-Methylphenylethanolamine|C03711	150.0924141	-1	[M-H]-	ZCTYHONEGJTYQV-UHFFFAOYSA-N	C9H13NO	CNCC(C1=CC=CC=C1)O	Aralkylamines	134.5332425
N-Methylphenylethanolamine|C03711	172.0744141	-1	[M+Na-2H]-	ZCTYHONEGJTYQV-UHFFFAOYSA-N	C9H13NO	CNCC(C1=CC=CC=C1)O	Aralkylamines	136.0108577
N-Methylphenylethanolamine|C03711	196.0979141	-1	[M+HCOO]-	ZCTYHONEGJTYQV-UHFFFAOYSA-N	C9H13NO	CNCC(C1=CC=CC=C1)O	Aralkylamines	137.7004936
N2,N5-Dibenzoyl-L-ornithine|C03712	339.1350073	-1	[M-H]-	NTRBNFOLBJWRAO-INIZCTEOSA-N	C19H20N2O4	C1=CC=C(C=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2	Hippuric acids	179.5457296
N2,N5-Dibenzoyl-L-ornithine|C03712	361.1170073	-1	[M+Na-2H]-	NTRBNFOLBJWRAO-INIZCTEOSA-N	C19H20N2O4	C1=CC=C(C=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2	Hippuric acids	179.6170149
N2,N5-Dibenzoyl-L-ornithine|C03712	385.1405073	-1	[M+HCOO]-	NTRBNFOLBJWRAO-INIZCTEOSA-N	C19H20N2O4	C1=CC=C(C=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2	Hippuric acids	179.8277117
Oxaloacetate 4-methyl ester|C03716	145.0142233	-1	[M-H]-	MAIRDOOJJIGWBJ-UHFFFAOYSA-N	C5H6O5	COC(=O)CC(=O)C(=O)O	Short-chain keto acids and derivatives	126.6845921
Oxaloacetate 4-methyl ester|C03716	166.9962233	-1	[M+Na-2H]-	MAIRDOOJJIGWBJ-UHFFFAOYSA-N	C5H6O5	COC(=O)CC(=O)C(=O)O	Short-chain keto acids and derivatives	128.9019448
Oxaloacetate 4-methyl ester|C03716	191.0197233	-1	[M+HCOO]-	MAIRDOOJJIGWBJ-UHFFFAOYSA-N	C5H6O5	COC(=O)CC(=O)C(=O)O	Short-chain keto acids and derivatives	131.3813659
Oxidized Renilla luciferin|C03717	394.1560771	-1	[M-H]-	KRFGRNZZSTYRHC-UHFFFAOYSA-N	C25H21N3O2	C1=CC=C(C=C1)CC2=C(N=CC(=C3C=CC(=O)C=C3)N2)NC(=O)CC4=CC=CC=C4	NA	194.9189177
Oxidized Renilla luciferin|C03717	416.1380771	-1	[M+Na-2H]-	KRFGRNZZSTYRHC-UHFFFAOYSA-N	C25H21N3O2	C1=CC=C(C=C1)CC2=C(N=CC(=C3C=CC(=O)C=C3)N2)NC(=O)CC4=CC=CC=C4	NA	194.7079847
Oxidized Renilla luciferin|C03717	440.1615771	-1	[M+HCOO]-	KRFGRNZZSTYRHC-UHFFFAOYSA-N	C25H21N3O2	C1=CC=C(C=C1)CC2=C(N=CC(=C3C=CC(=O)C=C3)N2)NC(=O)CC4=CC=CC=C4	NA	194.6261761
Phenylacetothiohydroximate|C03719	166.033185	-1	[M-H]-	IHTJGIKQNHDTSX-UHFFFAOYSA-N	C8H9NOS	C1=CC=C(C=C1)CC(=S)NO	Benzene and substituted derivatives	133.6843778
Phenylacetothiohydroximate|C03719	188.015185	-1	[M+Na-2H]-	IHTJGIKQNHDTSX-UHFFFAOYSA-N	C8H9NOS	C1=CC=C(C=C1)CC(=S)NO	Benzene and substituted derivatives	135.0735378
Phenylacetothiohydroximate|C03719	212.038685	-1	[M+HCOO]-	IHTJGIKQNHDTSX-UHFFFAOYSA-N	C8H9NOS	C1=CC=C(C=C1)CC(=S)NO	Benzene and substituted derivatives	136.6650641
Quinolinate|C03722	166.0145577	-1	[M-H]-	GJAWHXHKYYXBSV-UHFFFAOYSA-N	C7H5NO4	C1=CC(=C(N=C1)C(=O)O)C(=O)O	Pyridinecarboxylic acids	127.7492283
Quinolinate|C03722	187.9965577	-1	[M+Na-2H]-	GJAWHXHKYYXBSV-UHFFFAOYSA-N	C7H5NO4	C1=CC(=C(N=C1)C(=O)O)C(=O)O	Pyridinecarboxylic acids	128.6786859
Quinolinate|C03722	212.0200577	-1	[M+HCOO]-	GJAWHXHKYYXBSV-UHFFFAOYSA-N	C7H5NO4	C1=CC(=C(N=C1)C(=O)O)C(=O)O	Pyridinecarboxylic acids	129.7639341
S-(5-Hydroxy-2-furoyl)-CoA|C03724	876.1083032	-1	[M-H]-	KMJXVYCZTSOMDG-AZWYTMBDSA-N	C26H38N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS/C(=C\4/C=CC(=O)O4)/O)O	Coenzyme A and derivatives	253.4649036
S-(5-Hydroxy-2-furoyl)-CoA|C03724	898.0903032	-1	[M+Na-2H]-	KMJXVYCZTSOMDG-AZWYTMBDSA-N	C26H38N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS/C(=C\4/C=CC(=O)O4)/O)O	Coenzyme A and derivatives	257.5121262
S-(5-Hydroxy-2-furoyl)-CoA|C03724	922.1138032	-1	[M+HCOO]-	KMJXVYCZTSOMDG-AZWYTMBDSA-N	C26H38N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS/C(=C\4/C=CC(=O)O4)/O)O	Coenzyme A and derivatives	261.9990742
S-Acetylphosphopantetheine|C03725	399.0996236	-1	[M-H]-	AJFWMDFTVVFMHY-NSHDSACASA-N	C13H25N2O8PS	CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O	Beta amino acids and derivatives	183.7876167
S-Acetylphosphopantetheine|C03725	421.0816236	-1	[M+Na-2H]-	AJFWMDFTVVFMHY-NSHDSACASA-N	C13H25N2O8PS	CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O	Beta amino acids and derivatives	184.9461252
S-Acetylphosphopantetheine|C03725	445.1051236	-1	[M+HCOO]-	AJFWMDFTVVFMHY-NSHDSACASA-N	C13H25N2O8PS	CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O	Beta amino acids and derivatives	186.3447173
S-Carboxymethyl-L-cysteine|C03727	178.0179288	-1	[M-H]-	GBFLZEXEOZUWRN-VKHMYHEASA-N	C5H9NO4S	C([C@@H](C(=O)O)N)SCC(=O)O	L-cysteine-S-conjugates	135.3866124
S-Carboxymethyl-L-cysteine|C03727	199.9999288	-1	[M+Na-2H]-	GBFLZEXEOZUWRN-VKHMYHEASA-N	C5H9NO4S	C([C@@H](C(=O)O)N)SCC(=O)O	L-cysteine-S-conjugates	137.3072392
S-Carboxymethyl-L-cysteine|C03727	224.0234288	-1	[M+HCOO]-	GBFLZEXEOZUWRN-VKHMYHEASA-N	C5H9NO4S	C([C@@H](C(=O)O)N)SCC(=O)O	L-cysteine-S-conjugates	139.4704032
Streptomycin 3''-phosphate|C03731	660.2247005	-1	[M-H]-	BFUAJTIVTIKBSB-GOUKQLAUSA-N	C21H40N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(C=O)O	Aminocyclitol glycosides	240.7082654
Streptomycin 3''-phosphate|C03731	682.2067005	-1	[M+Na-2H]-	BFUAJTIVTIKBSB-GOUKQLAUSA-N	C21H40N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(C=O)O	Aminocyclitol glycosides	242.5652111
Streptomycin 3''-phosphate|C03731	706.2302005	-1	[M+HCOO]-	BFUAJTIVTIKBSB-GOUKQLAUSA-N	C21H40N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(C=O)O	Aminocyclitol glycosides	244.7442134
UDP-alpha-D-galactofuranose|C03733	565.0477208	-1	[M-H]-	ZQLQOXLUCGXKHS-SIAUPFDVSA-N	C15H24N2O17P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O	Pyrimidine nucleotide sugars	207.5911627
UDP-alpha-D-galactofuranose|C03733	587.0297208	-1	[M+Na-2H]-	ZQLQOXLUCGXKHS-SIAUPFDVSA-N	C15H24N2O17P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O	Pyrimidine nucleotide sugars	208.6143155
UDP-alpha-D-galactofuranose|C03733	611.0532208	-1	[M+HCOO]-	ZQLQOXLUCGXKHS-SIAUPFDVSA-N	C15H24N2O17P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O	Pyrimidine nucleotide sugars	209.8820073
alpha-D-Glutamyl phosphate|C03734	226.0121884	-1	[M-H]-	YHMNHCAJNORJNE-GSVOUGTGSA-N	C5H10NO7P	C(CC(=O)O)[C@H](C(=O)OP(=O)(O)O)N	Glutamic acid and derivatives	140.3451206
alpha-D-Glutamyl phosphate|C03734	247.9941884	-1	[M+Na-2H]-	YHMNHCAJNORJNE-GSVOUGTGSA-N	C5H10NO7P	C(CC(=O)O)[C@H](C(=O)OP(=O)(O)O)N	Glutamic acid and derivatives	141.328239
alpha-D-Glutamyl phosphate|C03734	272.0176884	-1	[M+HCOO]-	YHMNHCAJNORJNE-GSVOUGTGSA-N	C5H10NO7P	C(CC(=O)O)[C@H](C(=O)OP(=O)(O)O)N	Glutamic acid and derivatives	142.4853381
alpha-D-Xylose 1-phosphate|C03737	229.011854	-1	[M-H]-	ILXHFXFPPZGENN-KKQCNMDGSA-N	C5H11O8P	C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Monoalkyl phosphates	140.0709074
alpha-D-Xylose 1-phosphate|C03737	250.993854	-1	[M+Na-2H]-	ILXHFXFPPZGENN-KKQCNMDGSA-N	C5H11O8P	C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Monoalkyl phosphates	140.7275542
alpha-D-Xylose 1-phosphate|C03737	275.017354	-1	[M+HCOO]-	ILXHFXFPPZGENN-KKQCNMDGSA-N	C5H11O8P	C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Monoalkyl phosphates	141.5294569
gamma-L-Glutamyl-D-alanine|C03738	217.0829717	-1	[M-H]-	WQXXXVRAFAKQJM-UHNVWZDZSA-N	C8H14N2O5	C[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	145.9737661
gamma-L-Glutamyl-D-alanine|C03738	239.0649717	-1	[M+Na-2H]-	WQXXXVRAFAKQJM-UHNVWZDZSA-N	C8H14N2O5	C[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	146.8066026
gamma-L-Glutamyl-D-alanine|C03738	263.0884717	-1	[M+HCOO]-	WQXXXVRAFAKQJM-UHNVWZDZSA-N	C8H14N2O5	C[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	147.8064718
trans-1,2-Cyclohexanediol|C03739	115.0764297	-1	[M-H]-	PFURGBBHAOXLIO-PHDIDXHHSA-N	C6H12O2	C1CC[C@H]([C@@H](C1)O)O	Cyclohexanols	121.2874643
trans-1,2-Cyclohexanediol|C03739	137.0584297	-1	[M+Na-2H]-	PFURGBBHAOXLIO-PHDIDXHHSA-N	C6H12O2	C1CC[C@H]([C@@H](C1)O)O	Cyclohexanols	123.8756749
trans-1,2-Cyclohexanediol|C03739	161.0819297	-1	[M+HCOO]-	PFURGBBHAOXLIO-PHDIDXHHSA-N	C6H12O2	C1CC[C@H]([C@@H](C1)O)O	Cyclohexanols	126.7562157
(S)-4-Amino-5-oxopentanoate|C03741	130.0509432	-1	[M-H]-	MPUUQNGXJSEWTF-BYPYZUCNSA-N	C5H9NO3	C(CC(=O)O)[C@@H](C=O)N	Gamma amino acids and derivatives	125.2438539
(S)-4-Amino-5-oxopentanoate|C03741	152.0329432	-1	[M+Na-2H]-	MPUUQNGXJSEWTF-BYPYZUCNSA-N	C5H9NO3	C(CC(=O)O)[C@@H](C=O)N	Gamma amino acids and derivatives	127.8625539
(S)-4-Amino-5-oxopentanoate|C03741	176.0564432	-1	[M+HCOO]-	MPUUQNGXJSEWTF-BYPYZUCNSA-N	C5H9NO3	C(CC(=O)O)[C@@H](C=O)N	Gamma amino acids and derivatives	130.7802417
1,2,3,5-Tetrahydroxybenzene|C03743	141.0193087	-1	[M-H]-	RDJUHLUBPADHNP-UHFFFAOYSA-N	C6H6O4	C1=C(C=C(C(=C1O)O)O)O	1-hydroxy-4-unsubstituted benzenoids	123.4596459
1,2,3,5-Tetrahydroxybenzene|C03743	163.0013087	-1	[M+Na-2H]-	RDJUHLUBPADHNP-UHFFFAOYSA-N	C6H6O4	C1=C(C=C(C(=C1O)O)O)O	1-hydroxy-4-unsubstituted benzenoids	125.130186
1,2,3,5-Tetrahydroxybenzene|C03743	187.0248087	-1	[M+HCOO]-	RDJUHLUBPADHNP-UHFFFAOYSA-N	C6H6O4	C1=C(C=C(C(=C1O)O)O)O	1-hydroxy-4-unsubstituted benzenoids	127.0125309
11alpha-Hydroxyprogesterone|C03747	329.2121951	-1	[M-H]-	BFZHCUBIASXHPK-ODYOLWGQSA-N	C21H30O3	CC(=O)C1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	188.6625946
11alpha-Hydroxyprogesterone|C03747	351.1941951	-1	[M+Na-2H]-	BFZHCUBIASXHPK-ODYOLWGQSA-N	C21H30O3	CC(=O)C1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	189.0372346
11alpha-Hydroxyprogesterone|C03747	375.2176951	-1	[M+HCOO]-	BFZHCUBIASXHPK-ODYOLWGQSA-N	C21H30O3	CC(=O)C1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	189.595191
16alpha-Hydroxyprogesterone|C03748	329.2121951	-1	[M-H]-	LOVNYFVWYTXDRE-LPCOOGKISA-N	C21H30O3	CC(=O)C1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	188.6625946
16alpha-Hydroxyprogesterone|C03748	351.1941951	-1	[M+Na-2H]-	LOVNYFVWYTXDRE-LPCOOGKISA-N	C21H30O3	CC(=O)C1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	189.0372346
16alpha-Hydroxyprogesterone|C03748	375.2176951	-1	[M+HCOO]-	LOVNYFVWYTXDRE-LPCOOGKISA-N	C21H30O3	CC(=O)C1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	189.595191
2,6-Dioxo-6-phenylhexanoate|C03750	219.066259	-1	[M-H]-	WHAWELFEJQCZFJ-UHFFFAOYSA-N	C12H12O4	C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O	Alkyl-phenylketones	150.2850582
2,6-Dioxo-6-phenylhexanoate|C03750	241.048259	-1	[M+Na-2H]-	WHAWELFEJQCZFJ-UHFFFAOYSA-N	C12H12O4	C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O	Alkyl-phenylketones	150.6084161
2,6-Dioxo-6-phenylhexanoate|C03750	265.071759	-1	[M+HCOO]-	WHAWELFEJQCZFJ-UHFFFAOYSA-N	C12H12O4	C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O	Alkyl-phenylketones	151.0691335
2-Amino-2-deoxy-D-gluconate|C03752	194.0669872	-1	[M-H]-	UFYKDFXCZBTLOO-TXICZTDVSA-N	C6H13NO6	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O	D-alpha-amino acids	134.2657764
2-Amino-2-deoxy-D-gluconate|C03752	216.0489872	-1	[M+Na-2H]-	UFYKDFXCZBTLOO-TXICZTDVSA-N	C6H13NO6	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O	D-alpha-amino acids	135.353644
2-Amino-2-deoxy-D-gluconate|C03752	240.0724872	-1	[M+HCOO]-	UFYKDFXCZBTLOO-TXICZTDVSA-N	C6H13NO6	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O	D-alpha-amino acids	136.622423
2-Chloro-1,4-naphthoquinone|C03753	190.9905071	-1	[M-H]-	CCTJHVLTAJTPBV-UHFFFAOYSA-N	C10H5ClO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl	Naphthoquinones	134.9963649
2-Chloro-1,4-naphthoquinone|C03753	212.9725071	-1	[M+Na-2H]-	CCTJHVLTAJTPBV-UHFFFAOYSA-N	C10H5ClO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl	Naphthoquinones	135.2976907
2-Chloro-1,4-naphthoquinone|C03753	236.9960071	-1	[M+HCOO]-	CCTJHVLTAJTPBV-UHFFFAOYSA-N	C10H5ClO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl	Naphthoquinones	135.7061943
2-Methylpropanoyl phosphate|C03754	167.0114601	-1	[M-H]-	NFNSOHPYYIZPLS-UHFFFAOYSA-N	C4H9O5P	CC(C)C(=O)OP(=O)(O)O	Acyl monophosphates	131.2190939
2-Methylpropanoyl phosphate|C03754	188.9934601	-1	[M+Na-2H]-	NFNSOHPYYIZPLS-UHFFFAOYSA-N	C4H9O5P	CC(C)C(=O)OP(=O)(O)O	Acyl monophosphates	133.6213935
2-Methylpropanoyl phosphate|C03754	213.0169601	-1	[M+HCOO]-	NFNSOHPYYIZPLS-UHFFFAOYSA-N	C4H9O5P	CC(C)C(=O)OP(=O)(O)O	Acyl monophosphates	136.3029514
3'-Deoxydihydrostreptomycin|C03755	566.2791055	-1	[M-H]-	RUQATQQNXCPTLL-PQMJGINDSA-N	C21H41N7O11	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)CO	Aminocyclitol glycosides	228.9735816
3'-Deoxydihydrostreptomycin|C03755	588.2611055	-1	[M+Na-2H]-	RUQATQQNXCPTLL-PQMJGINDSA-N	C21H41N7O11	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)CO	Aminocyclitol glycosides	230.1875899
3'-Deoxydihydrostreptomycin|C03755	612.2846055	-1	[M+HCOO]-	RUQATQQNXCPTLL-PQMJGINDSA-N	C21H41N7O11	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)CO	Aminocyclitol glycosides	231.6722844
3,4-Dihydroxymandelonitrile|C03757	164.0352931	-1	[M-H]-	CRISWXPNFWRXSH-UHFFFAOYSA-N	C8H7NO3	C1=CC(=C(C=C1C(C#N)O)O)O	Catechols	131.8246211
3,4-Dihydroxymandelonitrile|C03757	186.0172931	-1	[M+Na-2H]-	CRISWXPNFWRXSH-UHFFFAOYSA-N	C8H7NO3	C1=CC(=C(C=C1C(C#N)O)O)O	Catechols	132.8014519
3,4-Dihydroxymandelonitrile|C03757	210.0407931	-1	[M+HCOO]-	CRISWXPNFWRXSH-UHFFFAOYSA-N	C8H7NO3	C1=CC(=C(C=C1C(C#N)O)O)O	Catechols	133.9425107
Dopamine|C03758	152.0716787	-1	[M-H]-	VYFYYTLLBUKUHU-UHFFFAOYSA-N	C8H11NO2	C1=CC(=C(C=C1CCN)O)O	Catecholamines and derivatives	132.601286
Dopamine|C03758	174.0536787	-1	[M+Na-2H]-	VYFYYTLLBUKUHU-UHFFFAOYSA-N	C8H11NO2	C1=CC(=C(C=C1CCN)O)O	Catecholamines and derivatives	134.0002723
Dopamine|C03758	198.0771787	-1	[M+HCOO]-	VYFYYTLLBUKUHU-UHFFFAOYSA-N	C8H11NO2	C1=CC(=C(C=C1CCN)O)O	Catecholamines and derivatives	135.6019352
3-Hydroxy-3-methylglutarate|C03761	161.0455235	-1	[M-H]-	NPOAOTPXWNWTSH-UHFFFAOYSA-N	C6H10O5	CC(CC(=O)O)(CC(=O)O)O	Hydroxy fatty acids	131.1767073
3-Hydroxy-3-methylglutarate|C03761	183.0275235	-1	[M+Na-2H]-	NPOAOTPXWNWTSH-UHFFFAOYSA-N	C6H10O5	CC(CC(=O)O)(CC(=O)O)O	Hydroxy fatty acids	133.0785556
3-Hydroxy-3-methylglutarate|C03761	207.0510235	-1	[M+HCOO]-	NPOAOTPXWNWTSH-UHFFFAOYSA-N	C6H10O5	CC(CC(=O)O)(CC(=O)O)O	Hydroxy fatty acids	135.2232685
3-Imidazole-2-oxopropanoate|C03762	153.0305421	-1	[M-H]-	TZKAUGKXAWURCX-UHFFFAOYSA-N	C6H6N2O3	C1=CN(C=N1)CC(=O)C(=O)O	NA	127.9367394
3-Imidazole-2-oxopropanoate|C03762	175.0125421	-1	[M+Na-2H]-	TZKAUGKXAWURCX-UHFFFAOYSA-N	C6H6N2O3	C1=CN(C=N1)CC(=O)C(=O)O	NA	129.2910147
3-Imidazole-2-oxopropanoate|C03762	199.0360421	-1	[M+HCOO]-	TZKAUGKXAWURCX-UHFFFAOYSA-N	C6H6N2O3	C1=CN(C=N1)CC(=O)C(=O)O	NA	130.8311645
para-(Dimethylamino)azobenzene|C03764	224.1192976	-1	[M-H]-	JCYPECIVGRXBMO-UHFFFAOYSA-N	C14H15N3	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2	Azobenzenes	156.6755743
para-(Dimethylamino)azobenzene|C03764	246.1012976	-1	[M+Na-2H]-	JCYPECIVGRXBMO-UHFFFAOYSA-N	C14H15N3	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2	Azobenzenes	156.1865939
para-(Dimethylamino)azobenzene|C03764	270.1247976	-1	[M+HCOO]-	JCYPECIVGRXBMO-UHFFFAOYSA-N	C14H15N3	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2	Azobenzenes	155.7516537
4-Hydroxyphenylacetaldehyde|C03765	135.0451296	-1	[M-H]-	IPRPPFIAVHPVJH-UHFFFAOYSA-N	C8H8O2	C1=CC(=CC=C1CC=O)O	Phenylacetaldehydes	127.3988824
4-Hydroxyphenylacetaldehyde|C03765	157.0271296	-1	[M+Na-2H]-	IPRPPFIAVHPVJH-UHFFFAOYSA-N	C8H8O2	C1=CC(=CC=C1CC=O)O	Phenylacetaldehydes	129.0032889
4-Hydroxyphenylacetaldehyde|C03765	181.0506296	-1	[M+HCOO]-	IPRPPFIAVHPVJH-UHFFFAOYSA-N	C8H8O2	C1=CC(=CC=C1CC=O)O	Phenylacetaldehydes	130.8226608
4-Hydroxyphenylacetonitrile|C03766	132.0454639	-1	[M-H]-	AYKYOOPFBCOXSL-UHFFFAOYSA-N	C8H7NO	C1=CC(=CC=C1CC#N)O	Benzyl cyanides	126.1673587
4-Hydroxyphenylacetonitrile|C03766	154.0274639	-1	[M+Na-2H]-	AYKYOOPFBCOXSL-UHFFFAOYSA-N	C8H7NO	C1=CC(=CC=C1CC#N)O	Benzyl cyanides	127.7245136
4-Hydroxyphenylacetonitrile|C03766	178.0509639	-1	[M+HCOO]-	AYKYOOPFBCOXSL-UHFFFAOYSA-N	C8H7NO	C1=CC(=CC=C1CC#N)O	Benzyl cyanides	129.4913603
4-Oxocyclohexanecarboxylate|C03767	141.0556943	-1	[M-H]-	OWLXUYGCLDGHJJ-UHFFFAOYSA-N	C7H10O3	C1CC(=O)CCC1C(=O)O	Cyclic ketones	129.7400591
4-Oxocyclohexanecarboxylate|C03767	163.0376943	-1	[M+Na-2H]-	OWLXUYGCLDGHJJ-UHFFFAOYSA-N	C7H10O3	C1CC(=O)CCC1C(=O)O	Cyclic ketones	131.4749732
4-Oxocyclohexanecarboxylate|C03767	187.0611943	-1	[M+HCOO]-	OWLXUYGCLDGHJJ-UHFFFAOYSA-N	C7H10O3	C1CC(=O)CCC1C(=O)O	Cyclic ketones	133.4354739
5-Guanidino-2-oxopentanoate|C03771	172.0727413	-1	[M-H]-	ARBHXJXXVVHMET-UHFFFAOYSA-N	C6H11N3O3	C(CC(=O)C(=O)O)CN=C(N)N	Short-chain keto acids and derivatives	135.2796108
5-Guanidino-2-oxopentanoate|C03771	194.0547413	-1	[M+Na-2H]-	ARBHXJXXVVHMET-UHFFFAOYSA-N	C6H11N3O3	C(CC(=O)C(=O)O)CN=C(N)N	Short-chain keto acids and derivatives	136.8147584
5-Guanidino-2-oxopentanoate|C03771	218.0782413	-1	[M+HCOO]-	ARBHXJXXVVHMET-UHFFFAOYSA-N	C6H11N3O3	C(CC(=O)C(=O)O)CN=C(N)N	Short-chain keto acids and derivatives	138.5661
N-Acetyl-D-mannosaminolactone|C03776	218.0669872	-1	[M-H]-	NELQYZRSPDCGRQ-XZBKPIIZSA-N	C8H13NO6	CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O	N-acyl-alpha amino acids and derivatives	144.838312
N-Acetyl-D-mannosaminolactone|C03776	240.0489872	-1	[M+Na-2H]-	NELQYZRSPDCGRQ-XZBKPIIZSA-N	C8H13NO6	CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O	N-acyl-alpha amino acids and derivatives	145.278265
N-Acetyl-D-mannosaminolactone|C03776	264.0724872	-1	[M+HCOO]-	NELQYZRSPDCGRQ-XZBKPIIZSA-N	C8H13NO6	CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O	N-acyl-alpha amino acids and derivatives	145.8510903
Bis(4-nitrophenyl)phosphate|C03779	339.002352	-1	[M-H]-	MHSVUSZEHNVFKW-UHFFFAOYSA-N	C12H9N2O8P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]	Aryl phosphodiesters	165.9463705
Bis(4-nitrophenyl)phosphate|C03779	360.984352	-1	[M+Na-2H]-	MHSVUSZEHNVFKW-UHFFFAOYSA-N	C12H9N2O8P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]	Aryl phosphodiesters	164.9089245
Bis(4-nitrophenyl)phosphate|C03779	385.007852	-1	[M+HCOO]-	MHSVUSZEHNVFKW-UHFFFAOYSA-N	C12H9N2O8P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]	Aryl phosphodiesters	163.8963928
D-(1-Aminoethyl)phosphonate|C03782	124.0168798	-1	[M-H]-	UIQSKEDQPSEGAU-UWTATZPHSA-N	C2H8NO3P	C[C@H](N)P(=O)(O)O	Organic phosphonic acids	126.4690559
D-(1-Aminoethyl)phosphonate|C03782	145.9988798	-1	[M+Na-2H]-	UIQSKEDQPSEGAU-UWTATZPHSA-N	C2H8NO3P	C[C@H](N)P(=O)(O)O	Organic phosphonic acids	130.477086
D-(1-Aminoethyl)phosphonate|C03782	170.0223798	-1	[M+HCOO]-	UIQSKEDQPSEGAU-UWTATZPHSA-N	C2H8NO3P	C[C@H](N)P(=O)(O)O	Organic phosphonic acids	134.8919705
D-Galactosamine 1-phosphate|C03783	258.0384032	-1	[M-H]-	YMJBYRVFGYXULK-DVKNGEFBSA-N	C6H14NO8P	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)N)O)O)O	Monosaccharide phosphates	146.7675646
D-Galactosamine 1-phosphate|C03783	280.0204032	-1	[M+Na-2H]-	YMJBYRVFGYXULK-DVKNGEFBSA-N	C6H14NO8P	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)N)O)O)O	Monosaccharide phosphates	147.075883
D-Galactosamine 1-phosphate|C03783	304.0439032	-1	[M+HCOO]-	YMJBYRVFGYXULK-DVKNGEFBSA-N	C6H14NO8P	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)N)O)O)O	Monosaccharide phosphates	147.5096544
N,6-O-Disulfo-D-glucosamine|C03789	337.9857023	-1	[M-H]-	DQTRACMFIGDHSN-IVMDWMLBSA-N	C6H13NO11S2	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O	Hexoses	158.7894079
N,6-O-Disulfo-D-glucosamine|C03789	359.9677023	-1	[M+Na-2H]-	DQTRACMFIGDHSN-IVMDWMLBSA-N	C6H13NO11S2	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O	Hexoses	158.7055417
N,6-O-Disulfo-D-glucosamine|C03789	383.9912023	-1	[M+HCOO]-	DQTRACMFIGDHSN-IVMDWMLBSA-N	C6H13NO11S2	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O	Hexoses	158.7297153
N-(Carboxymethyl)-D-alanine|C03790	146.0458578	-1	[M-H]-	XYUPSBLFPTWJLC-GSVOUGTGSA-N	C5H9NO4	C[C@H](C(=O)O)NCC(=O)O	Alanine and derivatives	128.1916101
N-(Carboxymethyl)-D-alanine|C03790	168.0278578	-1	[M+Na-2H]-	XYUPSBLFPTWJLC-GSVOUGTGSA-N	C5H9NO4	C[C@H](C(=O)O)NCC(=O)O	Alanine and derivatives	130.4996247
N-(Carboxymethyl)-D-alanine|C03790	192.0513578	-1	[M+HCOO]-	XYUPSBLFPTWJLC-GSVOUGTGSA-N	C5H9NO4	C[C@H](C(=O)O)NCC(=O)O	Alanine and derivatives	133.0780289
N6,N6,N6-Trimethyl-L-lysine|C03793	187.145178	-1	[M-H]-	MXNRLFUSFKVQSK-QMMMGPOBSA-N	C9H20N2O2	C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N	L-alpha-amino acids	151.0658426
N6,N6,N6-Trimethyl-L-lysine|C03793	209.127178	-1	[M+Na-2H]-	MXNRLFUSFKVQSK-QMMMGPOBSA-N	C9H20N2O2	C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N	L-alpha-amino acids	152.3043175
N6,N6,N6-Trimethyl-L-lysine|C03793	233.150678	-1	[M+HCOO]-	MXNRLFUSFKVQSK-QMMMGPOBSA-N	C9H20N2O2	C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N	L-alpha-amino acids	153.7241346
N6-(1,2-Dicarboxyethyl)-AMP|C03794	462.0667432	-1	[M-H]-	OFBHPPMPBOJXRT-VWJPMABRSA-N	C14H18N5O11P	C1=NC2=C(C(=N1)N[C@@H](CC(=O)O)C(=O)O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	191.3868139
N6-(1,2-Dicarboxyethyl)-AMP|C03794	484.0487432	-1	[M+Na-2H]-	OFBHPPMPBOJXRT-VWJPMABRSA-N	C14H18N5O11P	C1=NC2=C(C(=N1)N[C@@H](CC(=O)O)C(=O)O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	191.5440023
N6-(1,2-Dicarboxyethyl)-AMP|C03794	508.0722432	-1	[M+HCOO]-	OFBHPPMPBOJXRT-VWJPMABRSA-N	C14H18N5O11P	C1=NC2=C(C(=N1)N[C@@H](CC(=O)O)C(=O)O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	191.8590575
N6-Methyl-2'-deoxyadenosine|C03795	264.1101895	-1	[M-H]-	DYSDOYRQWBDGQQ-XLPZGREQSA-N	C11H15N5O3	CNC1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O	Purine 2'-deoxyribonucleosides	162.2389589
N6-Methyl-2'-deoxyadenosine|C03795	286.0921895	-1	[M+Na-2H]-	DYSDOYRQWBDGQQ-XLPZGREQSA-N	C11H15N5O3	CNC1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O	Purine 2'-deoxyribonucleosides	161.9372958
N6-Methyl-2'-deoxyadenosine|C03795	310.1156895	-1	[M+HCOO]-	DYSDOYRQWBDGQQ-XLPZGREQSA-N	C11H15N5O3	CNC1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O	Purine 2'-deoxyribonucleosides	161.7177447
Oleandomycin 2'-O-phosphate|C03796	766.3784074	-1	[M-H]-	XGECXLDCKVMKRN-KPBLUZLMSA-N	C35H62NO15P	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)(O)O)N(C)C	Aminoglycosides	258.2529519
Oleandomycin 2'-O-phosphate|C03796	788.3604074	-1	[M+Na-2H]-	XGECXLDCKVMKRN-KPBLUZLMSA-N	C35H62NO15P	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)(O)O)N(C)C	Aminoglycosides	263.4992211
Oleandomycin 2'-O-phosphate|C03796	812.3839074	-1	[M+HCOO]-	XGECXLDCKVMKRN-KPBLUZLMSA-N	C35H62NO15P	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)(O)O)N(C)C	Aminoglycosides	269.3338203
Oxidized Photinus luciferin|C03797	248.9797695	-1	[M-H]-	CRRXQSRRFHPIFR-KTKRTIGZSA-N	C10H6N2O2S2	C1C(=O)N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1	Thiazolidines	151.7830201
Oxidized Photinus luciferin|C03797	270.9617695	-1	[M+Na-2H]-	CRRXQSRRFHPIFR-KTKRTIGZSA-N	C10H6N2O2S2	C1C(=O)N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1	Thiazolidines	151.5204725
Oxidized Photinus luciferin|C03797	294.9852695	-1	[M+HCOO]-	CRRXQSRRFHPIFR-KTKRTIGZSA-N	C10H6N2O2S2	C1C(=O)N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1	Thiazolidines	151.3285844
S-Methyl-1-thio-D-glycerate|C03804	135.0121152	-1	[M-H]-	OKHCZJYTWZIFMC-GSVOUGTGSA-N	C4H8O3S	CSC(=O)[C@@H](CO)O	Monosaccharides	131.1790101
S-Methyl-1-thio-D-glycerate|C03804	156.9941152	-1	[M+Na-2H]-	OKHCZJYTWZIFMC-GSVOUGTGSA-N	C4H8O3S	CSC(=O)[C@@H](CO)O	Monosaccharides	134.4672567
S-Methyl-1-thio-D-glycerate|C03804	181.0176152	-1	[M+HCOO]-	OKHCZJYTWZIFMC-GSVOUGTGSA-N	C4H8O3S	CSC(=O)[C@@H](CO)O	Monosaccharides	138.1075692
Stearoylglycerone phosphate|C03805	435.2516906	-1	[M-H]-	GTPATKZCXDKGQS-UHFFFAOYSA-N	C21H41O7P	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	206.368782
Stearoylglycerone phosphate|C03805	457.2336906	-1	[M+Na-2H]-	GTPATKZCXDKGQS-UHFFFAOYSA-N	C21H41O7P	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	208.4199311
Stearoylglycerone phosphate|C03805	481.2571906	-1	[M+HCOO]-	GTPATKZCXDKGQS-UHFFFAOYSA-N	C21H41O7P	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	210.8363164
alpha-D-Glucose 3-phosphate|C03811	259.0224187	-1	[M-H]-	JZWRCHGIQIXEPB-TVIMKVIFSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OP(=O)(O)O)O)O	Hexoses	146.1664715
alpha-D-Glucose 3-phosphate|C03811	281.0044187	-1	[M+Na-2H]-	JZWRCHGIQIXEPB-TVIMKVIFSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OP(=O)(O)O)O)O	Hexoses	146.4767482
alpha-D-Glucose 3-phosphate|C03811	305.0279187	-1	[M+HCOO]-	JZWRCHGIQIXEPB-TVIMKVIFSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OP(=O)(O)O)O)O	Hexoses	146.91205
(S)-3-(Imidazol-5-yl)lactate|C03817	155.0461922	-1	[M-H]-	ACZFBYCNAVEFLC-YFKPBYRVSA-N	C6H8N2O3	C1=C(NC=N1)C[C@@H](C(=O)O)O	Imidazolyl carboxylic acids and derivatives	128.9863736
(S)-3-(Imidazol-5-yl)lactate|C03817	177.0281922	-1	[M+Na-2H]-	ACZFBYCNAVEFLC-YFKPBYRVSA-N	C6H8N2O3	C1=C(NC=N1)C[C@@H](C(=O)O)O	Imidazolyl carboxylic acids and derivatives	130.3269526
(S)-3-(Imidazol-5-yl)lactate|C03817	201.0516922	-1	[M+HCOO]-	ACZFBYCNAVEFLC-YFKPBYRVSA-N	C6H8N2O3	C1=C(NC=N1)C[C@@H](C(=O)O)O	Imidazolyl carboxylic acids and derivatives	131.8585305
2,6-Dichlorophenolindophenol sodium salt|C03822	287.9600281	-1	[M-H]-	CVSUAFOWIXUYQA-UHFFFAOYSA-M	C12H6Cl2NNaO2	C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].[Na+]	NA	153.1630708
2,6-Dichlorophenolindophenol sodium salt|C03822	309.9420281	-1	[M+Na-2H]-	CVSUAFOWIXUYQA-UHFFFAOYSA-M	C12H6Cl2NNaO2	C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].[Na+]	NA	153.2215131
2,6-Dichlorophenolindophenol sodium salt|C03822	333.9655281	-1	[M+HCOO]-	CVSUAFOWIXUYQA-UHFFFAOYSA-M	C12H6Cl2NNaO2	C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].[Na+]	NA	153.3844935
2-Aminomuconate semialdehyde|C03824	140.0352931	-1	[M-H]-	QCGTZPZKJPTAEP-REDYYMJGSA-N	C6H7NO3	C(=C\C=O)\C=C(/C(=O)O)\N	Alpha amino acids	126.7246984
2-Aminomuconate semialdehyde|C03824	162.0172931	-1	[M+Na-2H]-	QCGTZPZKJPTAEP-REDYYMJGSA-N	C6H7NO3	C(=C\C=O)\C=C(/C(=O)O)\N	Alpha amino acids	128.8353159
2-Aminomuconate semialdehyde|C03824	186.0407931	-1	[M+HCOO]-	QCGTZPZKJPTAEP-REDYYMJGSA-N	C6H7NO3	C(=C\C=O)\C=C(/C(=O)O)\N	Alpha amino acids	131.2043944
2-Dehydro-3-deoxy-L-fuconate|C03827	161.0455235	-1	[M-H]-	FRIWJYNKZPJVRL-IMJSIDKUSA-N	C6H10O5	C[C@@H]([C@H](CC(=O)C(=O)O)O)O	Medium-chain keto acids and derivatives	130.1129046
2-Dehydro-3-deoxy-L-fuconate|C03827	183.0275235	-1	[M+Na-2H]-	FRIWJYNKZPJVRL-IMJSIDKUSA-N	C6H10O5	C[C@@H]([C@H](CC(=O)C(=O)O)O)O	Medium-chain keto acids and derivatives	131.9301573
2-Dehydro-3-deoxy-L-fuconate|C03827	207.0510235	-1	[M+HCOO]-	FRIWJYNKZPJVRL-IMJSIDKUSA-N	C6H10O5	C[C@@H]([C@H](CC(=O)C(=O)O)O)O	Medium-chain keto acids and derivatives	133.9847098
2-Deoxystreptamine phospahte|C03828	241.059473	-1	[M-H]-	LUFBHSYJRTVRIJ-KFJBKXNJSA-N	C6H15N2O6P	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)OP(=O)(O)O)O)N	Aminocyclitols and derivatives	143.093416
2-Deoxystreptamine phospahte|C03828	263.041473	-1	[M+Na-2H]-	LUFBHSYJRTVRIJ-KFJBKXNJSA-N	C6H15N2O6P	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)OP(=O)(O)O)O)N	Aminocyclitols and derivatives	143.4979958
2-Deoxystreptamine phospahte|C03828	287.064973	-1	[M+HCOO]-	LUFBHSYJRTVRIJ-KFJBKXNJSA-N	C6H15N2O6P	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)OP(=O)(O)O)O)N	Aminocyclitols and derivatives	144.0272638
3,4-Dehydro-6-hydroxymellein|C03830	191.0349588	-1	[M-H]-	OHHKDUWFPNAEHQ-UHFFFAOYSA-N	C10H8O4	CC1=CC2=CC(=CC(=C2C(=O)O1)O)O	Isocoumarins and derivatives	137.8963323
3,4-Dehydro-6-hydroxymellein|C03830	213.0169588	-1	[M+Na-2H]-	OHHKDUWFPNAEHQ-UHFFFAOYSA-N	C10H8O4	CC1=CC2=CC(=CC(=C2C(=O)O1)O)O	Isocoumarins and derivatives	138.0351346
3,4-Dehydro-6-hydroxymellein|C03830	237.0404588	-1	[M+HCOO]-	OHHKDUWFPNAEHQ-UHFFFAOYSA-N	C10H8O4	CC1=CC2=CC(=CC(=C2C(=O)O1)O)O	Isocoumarins and derivatives	138.2723811
3,5,3'-Triiodothyropyruvate|C03832	648.7511175	-1	[M-H]-	UZLGNJCPGBOQIB-UHFFFAOYSA-N	C15H9I3O5	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)O)I)I)O	Diphenylethers	188.573779
3,5,3'-Triiodothyropyruvate|C03832	670.7331175	-1	[M+Na-2H]-	UZLGNJCPGBOQIB-UHFFFAOYSA-N	C15H9I3O5	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)O)I)I)O	Diphenylethers	189.9675098
3,5,3'-Triiodothyropyruvate|C03832	694.7566175	-1	[M+HCOO]-	UZLGNJCPGBOQIB-UHFFFAOYSA-N	C15H9I3O5	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)O)I)I)O	Diphenylethers	191.6218006
3beta-Hydroxy-Delta5-steroid|C03836	273.2223658	-1	[M-H]-	LYFPAZBMEUSVNA-QWEMWOLJSA-N	C19H30O	CC12CCCC1C3CC=C4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	176.8585505
3beta-Hydroxy-Delta5-steroid|C03836	295.2043658	-1	[M+Na-2H]-	LYFPAZBMEUSVNA-QWEMWOLJSA-N	C19H30O	CC12CCCC1C3CC=C4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	177.0188933
3beta-Hydroxy-Delta5-steroid|C03836	319.2278658	-1	[M+HCOO]-	LYFPAZBMEUSVNA-QWEMWOLJSA-N	C19H30O	CC12CCCC1C3CC=C4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	177.3275182
4-Methylumbelliferyl acetate|C03837	217.0506089	-1	[M-H]-	HXVZGASCDAGAPS-UHFFFAOYSA-N	C12H10O4	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C	Coumarins and derivatives	148.3074131
4-Methylumbelliferyl acetate|C03837	239.0326089	-1	[M+Na-2H]-	HXVZGASCDAGAPS-UHFFFAOYSA-N	C12H10O4	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C	Coumarins and derivatives	148.1789315
4-Methylumbelliferyl acetate|C03837	263.0561089	-1	[M+HCOO]-	HXVZGASCDAGAPS-UHFFFAOYSA-N	C12H10O4	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C	Coumarins and derivatives	148.1360188
5'-Phosphoribosylglycinamide|C03838	285.0493022	-1	[M-H]-	OBQMLSFOUZUIOB-SHUUEZRQSA-N	C7H15N2O8P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O	Glycinamide ribonucleotides	155.9480121
5'-Phosphoribosylglycinamide|C03838	307.0313022	-1	[M+Na-2H]-	OBQMLSFOUZUIOB-SHUUEZRQSA-N	C7H15N2O8P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O	Glycinamide ribonucleotides	156.0390363
5'-Phosphoribosylglycinamide|C03838	331.0548022	-1	[M+HCOO]-	OBQMLSFOUZUIOB-SHUUEZRQSA-N	C7H15N2O8P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O	Glycinamide ribonucleotides	156.2443727
Juglone|C03840	173.0243941	-1	[M-H]-	KQPYUDDGWXQXHS-UHFFFAOYSA-N	C10H6O3	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	Naphthoquinones	132.7347299
Juglone|C03840	195.0063941	-1	[M+Na-2H]-	KQPYUDDGWXQXHS-UHFFFAOYSA-N	C10H6O3	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	Naphthoquinones	133.0253264
Juglone|C03840	219.0298941	-1	[M+HCOO]-	KQPYUDDGWXQXHS-UHFFFAOYSA-N	C10H6O3	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	Naphthoquinones	133.4188645
5-exo-Hydroxy-1,2-campholide|C03843	183.1026445	-1	[M-H]-	CLHVOQQIYBCJNZ-PRZNWYJVSA-N	C10H16O3	CC1(C2CC(=O)OC1(C[C@H]2O)C)C	Lactones	143.0864997
5-exo-Hydroxy-1,2-campholide|C03843	205.0846445	-1	[M+Na-2H]-	CLHVOQQIYBCJNZ-PRZNWYJVSA-N	C10H16O3	CC1(C2CC(=O)OC1(C[C@H]2O)C)C	Lactones	143.8631349
5-exo-Hydroxy-1,2-campholide|C03843	229.1081445	-1	[M+HCOO]-	CLHVOQQIYBCJNZ-PRZNWYJVSA-N	C10H16O3	CC1(C2CC(=O)OC1(C[C@H]2O)C)C	Lactones	144.7974412
5alpha-Cholest-8-en-3beta-ol|C03845	385.3475665	-1	[M-H]-	QETLKNDKQOXZRP-XTGBIJOFSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	202.2691407
5alpha-Cholest-8-en-3beta-ol|C03845	407.3295665	-1	[M+Na-2H]-	QETLKNDKQOXZRP-XTGBIJOFSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	204.0755341
5alpha-Cholest-8-en-3beta-ol|C03845	431.3530665	-1	[M+HCOO]-	QETLKNDKQOXZRP-XTGBIJOFSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	206.2196455
6-Acetamido-3-aminohexanoate|C03846	187.1087925	-1	[M-H]-	MBZWIPOSTWTKSV-UHFFFAOYSA-N	C8H16N2O3	CC(=O)NCCCC(CC(=O)O)N	Beta amino acids and derivatives	142.227195
6-Acetamido-3-aminohexanoate|C03846	209.0907925	-1	[M+Na-2H]-	MBZWIPOSTWTKSV-UHFFFAOYSA-N	C8H16N2O3	CC(=O)NCCCC(CC(=O)O)N	Beta amino acids and derivatives	143.583076
6-Acetamido-3-aminohexanoate|C03846	233.1142925	-1	[M+HCOO]-	MBZWIPOSTWTKSV-UHFFFAOYSA-N	C8H16N2O3	CC(=O)NCCCC(CC(=O)O)N	Beta amino acids and derivatives	145.1509446
6F-alpha-D-Galactosylsucrose|C03848	503.1617352	-1	[M-H]-	NIBVDXPSJBYJFT-ZQSKZDJDSA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O	Oligosaccharides	206.4958187
6F-alpha-D-Galactosylsucrose|C03848	525.1437352	-1	[M+Na-2H]-	NIBVDXPSJBYJFT-ZQSKZDJDSA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O	Oligosaccharides	206.512464
6F-alpha-D-Galactosylsucrose|C03848	549.1672352	-1	[M+HCOO]-	NIBVDXPSJBYJFT-ZQSKZDJDSA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O	Oligosaccharides	206.691079
Adenosine 2',5'-bisphosphate|C03850	426.0221151	-1	[M-H]-	AEOBEOJCBAYXBA-KQYNXXCUSA-N	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O	Purine ribonucleoside 2',5'-bisphosphates	179.2696173
Adenosine 2',5'-bisphosphate|C03850	448.0041151	-1	[M+Na-2H]-	AEOBEOJCBAYXBA-KQYNXXCUSA-N	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O	Purine ribonucleoside 2',5'-bisphosphates	179.0806687
Adenosine 2',5'-bisphosphate|C03850	472.0276151	-1	[M+HCOO]-	AEOBEOJCBAYXBA-KQYNXXCUSA-N	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O	Purine ribonucleoside 2',5'-bisphosphates	179.008772
Adenosine 5'-phosphoramidate|C03851	345.071769	-1	[M-H]-	LDEMREUBLBGZBO-KQYNXXCUSA-N	C10H15N6O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)O)O)O	Purine ribonucleoside monophosphates	171.136599
Adenosine 5'-phosphoramidate|C03851	367.053769	-1	[M+Na-2H]-	LDEMREUBLBGZBO-KQYNXXCUSA-N	C10H15N6O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)O)O)O	Purine ribonucleoside monophosphates	170.7171008
Adenosine 5'-phosphoramidate|C03851	391.077269	-1	[M+HCOO]-	LDEMREUBLBGZBO-KQYNXXCUSA-N	C10H15N6O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)O)O)O	Purine ribonucleoside monophosphates	170.3831522
Bis(glycerophospho)-glycerol|C03853	399.0462642	-1	[M-H]-	RCBRFGAYXGRKBS-UHFFFAOYSA-N	C9H22O13P2	C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(CO)O)O)O)O	Glycerophosphoglycerophosphoglycerols	179.1637575
Bis(glycerophospho)-glycerol|C03853	421.0282642	-1	[M+Na-2H]-	RCBRFGAYXGRKBS-UHFFFAOYSA-N	C9H22O13P2	C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(CO)O)O)O)O	Glycerophosphoglycerophosphoglycerols	179.7936098
Bis(glycerophospho)-glycerol|C03853	445.0517642	-1	[M+HCOO]-	RCBRFGAYXGRKBS-UHFFFAOYSA-N	C9H22O13P2	C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(CO)O)O)O)O	Glycerophosphoglycerophosphoglycerols	180.6089231
Cholesteryl-beta-D-glucoside|C03855	547.40039	-1	[M-H]-	FSMCJUNYLQOAIM-UQBZCTSOSA-N	C33H56O6	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C	Steroidal glycosides	214.4095142
Cholesteryl-beta-D-glucoside|C03855	569.38239	-1	[M+Na-2H]-	FSMCJUNYLQOAIM-UQBZCTSOSA-N	C33H56O6	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C	Steroidal glycosides	218.1137806
Cholesteryl-beta-D-glucoside|C03855	593.40589	-1	[M+HCOO]-	FSMCJUNYLQOAIM-UQBZCTSOSA-N	C33H56O6	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C	Steroidal glycosides	222.3199893
D-Glucosyldihydrosphingosine|C03858	462.3436033	-1	[M-H]-	FIFSBOWKHSUGDL-QXOUKQTJSA-N	C24H49NO7	CCCCCCCCCCCCCCCC(C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O	Glycosphingolipids	216.6320922
D-Glucosyldihydrosphingosine|C03858	484.3256033	-1	[M+Na-2H]-	FIFSBOWKHSUGDL-QXOUKQTJSA-N	C24H49NO7	CCCCCCCCCCCCCCCC(C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O	Glycosphingolipids	218.2238186
D-Glucosyldihydrosphingosine|C03858	508.3491033	-1	[M+HCOO]-	FIFSBOWKHSUGDL-QXOUKQTJSA-N	C24H49NO7	CCCCCCCCCCCCCCCC(C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O	Glycosphingolipids	220.1445041
Deaminohydroxyblasticidin S|C03860	422.1793317	-1	[M-H]-	REIIQZAQCCFGIJ-LBLJTAPMSA-N	C17H25N7O6	CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=O)NC2=O)N)C(=N)N	Beta amino acids and derivatives	194.5998613
Deaminohydroxyblasticidin S|C03860	444.1613317	-1	[M+Na-2H]-	REIIQZAQCCFGIJ-LBLJTAPMSA-N	C17H25N7O6	CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=O)NC2=O)N)C(=N)N	Beta amino acids and derivatives	195.2923442
Deaminohydroxyblasticidin S|C03860	468.1848317	-1	[M+HCOO]-	REIIQZAQCCFGIJ-LBLJTAPMSA-N	C17H25N7O6	CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=O)NC2=O)N)C(=N)N	Beta amino acids and derivatives	196.1954084
Dibenzo[1,4]dioxin-2,3-dione|C03861	213.0193087	-1	[M-H]-	OEZWQQMRIGCJRU-UHFFFAOYSA-N	C12H6O4	C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2	Benzenoids	146.0026696
Dibenzo[1,4]dioxin-2,3-dione|C03861	235.0013087	-1	[M+Na-2H]-	OEZWQQMRIGCJRU-UHFFFAOYSA-N	C12H6O4	C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2	Benzenoids	145.3804366
Dibenzo[1,4]dioxin-2,3-dione|C03861	259.0248087	-1	[M+HCOO]-	OEZWQQMRIGCJRU-UHFFFAOYSA-N	C12H6O4	C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2	Benzenoids	144.7877132
Ethyl (R)-3-hydroxyhexanoate|C03864	159.1026445	-1	[M-H]-	LYRIITRHDCNUHV-SSDOTTSWSA-N	C8H16O3	CCC[C@H](CC(=O)OCC)O	Beta hydroxy acids and derivatives	139.1051176
Ethyl (R)-3-hydroxyhexanoate|C03864	181.0846445	-1	[M+Na-2H]-	LYRIITRHDCNUHV-SSDOTTSWSA-N	C8H16O3	CCC[C@H](CC(=O)OCC)O	Beta hydroxy acids and derivatives	141.161909
Ethyl (R)-3-hydroxyhexanoate|C03864	205.1081445	-1	[M+HCOO]-	LYRIITRHDCNUHV-SSDOTTSWSA-N	C8H16O3	CCC[C@H](CC(=O)OCC)O	Beta hydroxy acids and derivatives	143.4869209
Indole-3-acetyl-myo-inositol|C03868	336.1088521	-1	[M-H]-	XUACNUJFOIKYPQ-GRPLBRPNSA-N	C16H19NO7	C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@@H]3O)O)O)O)O	Indole-3-acetic acid derivatives	176.5193736
Indole-3-acetyl-myo-inositol|C03868	358.0908521	-1	[M+Na-2H]-	XUACNUJFOIKYPQ-GRPLBRPNSA-N	C16H19NO7	C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@@H]3O)O)O)O)O	Indole-3-acetic acid derivatives	176.335933
Indole-3-acetyl-myo-inositol|C03868	382.1143521	-1	[M+HCOO]-	XUACNUJFOIKYPQ-GRPLBRPNSA-N	C16H19NO7	C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@@H]3O)O)O)O)O	Indole-3-acetic acid derivatives	176.2690377
Isoorientin 2''-O-rhamnoside|C03870	593.1511705	-1	[M-H]-	IUYFTHKQEWZTHY-LQQQXCKLSA-N	C27H30O15	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid C-glycosides	232.6442943
Isoorientin 2''-O-rhamnoside|C03870	615.1331705	-1	[M+Na-2H]-	IUYFTHKQEWZTHY-LQQQXCKLSA-N	C27H30O15	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid C-glycosides	235.1135249
Isoorientin 2''-O-rhamnoside|C03870	639.1566705	-1	[M+HCOO]-	IUYFTHKQEWZTHY-LQQQXCKLSA-N	C27H30O15	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid C-glycosides	237.9695635
L-2-Amino-6-oxoheptanedioate|C03871	188.0564225	-1	[M-H]-	UKCSFKLWNHUBDY-BYPYZUCNSA-N	C7H11NO5	C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O	L-alpha-amino acids	136.349668
L-2-Amino-6-oxoheptanedioate|C03871	210.0384225	-1	[M+Na-2H]-	UKCSFKLWNHUBDY-BYPYZUCNSA-N	C7H11NO5	C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O	L-alpha-amino acids	137.4702261
L-2-Amino-6-oxoheptanedioate|C03871	234.0619225	-1	[M+HCOO]-	UKCSFKLWNHUBDY-BYPYZUCNSA-N	C7H11NO5	C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O	L-alpha-amino acids	138.7776839
L-Serine-phosphoethanolamine|C03872	227.0438229	-1	[M-H]-	UQDJGEHQDNVPGU-BYPYZUCNSA-N	C5H13N2O6P	C(COP(=O)(O)OC[C@@H](C(=O)O)N)N	Alpha amino acids	143.8317201
L-Serine-phosphoethanolamine|C03872	249.0258229	-1	[M+Na-2H]-	UQDJGEHQDNVPGU-BYPYZUCNSA-N	C5H13N2O6P	C(COP(=O)(O)OC[C@@H](C(=O)O)N)N	Alpha amino acids	144.9720052
L-Serine-phosphoethanolamine|C03872	273.0493229	-1	[M+HCOO]-	UQDJGEHQDNVPGU-BYPYZUCNSA-N	C5H13N2O6P	C(COP(=O)(O)OC[C@@H](C(=O)O)N)N	Alpha amino acids	146.2991646
Piperine|C03882	284.1291936	-1	[M-H]-	MXXWOMGUGJBKIW-YPCIICBESA-N	C17H19NO3	C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Alkaloids and derivatives	172.9474812
Piperine|C03882	306.1111936	-1	[M+Na-2H]-	MXXWOMGUGJBKIW-YPCIICBESA-N	C17H19NO3	C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Alkaloids and derivatives	172.8362585
Piperine|C03882	330.1346936	-1	[M+HCOO]-	MXXWOMGUGJBKIW-YPCIICBESA-N	C17H19NO3	C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Alkaloids and derivatives	172.8464371
N(omega)-Methyl-L-arginine|C03884	187.1200259	-1	[M-H]-	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	C7H16N4O2	CN=C(N)NCCC[C@@H](C(=O)O)N	Arginine and derivatives	141.6316852
N(omega)-Methyl-L-arginine|C03884	209.1020259	-1	[M+Na-2H]-	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	C7H16N4O2	CN=C(N)NCCC[C@@H](C(=O)O)N	Arginine and derivatives	142.9968286
N(omega)-Methyl-L-arginine|C03884	233.1255259	-1	[M+HCOO]-	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	C7H16N4O2	CN=C(N)NCCC[C@@H](C(=O)O)N	Arginine and derivatives	144.5719387
3-Nonaprenyl-4-hydroxybenzoate|C03885	749.587797	-1	[M-H]-	YKKKMRBEPIZPBH-XWEAJCOCSA-N	C52H78O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	261.6006008
3-Nonaprenyl-4-hydroxybenzoate|C03885	771.569797	-1	[M+Na-2H]-	YKKKMRBEPIZPBH-XWEAJCOCSA-N	C52H78O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	264.343006
3-Nonaprenyl-4-hydroxybenzoate|C03885	795.593297	-1	[M+HCOO]-	YKKKMRBEPIZPBH-XWEAJCOCSA-N	C52H78O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	267.4237884
Oxidized Cypridina luciferin|C03887	392.2204087	-1	[M-H]-	PSYJEEMZZIZTSR-ZDUSSCGKSA-N	C21H27N7O	CC[C@H](C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32	Indoles	193.5067881
Oxidized Cypridina luciferin|C03887	414.2024087	-1	[M+Na-2H]-	PSYJEEMZZIZTSR-ZDUSSCGKSA-N	C21H27N7O	CC[C@H](C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32	Indoles	194.0155072
Oxidized Cypridina luciferin|C03887	438.2259087	-1	[M+HCOO]-	PSYJEEMZZIZTSR-ZDUSSCGKSA-N	C21H27N7O	CC[C@H](C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32	Indoles	194.7180486
Oxidized Watasenia luciferin|C03888	570.0646214	-1	[M-H]-	OIGFBCOUXJVZJQ-UHFFFAOYSA-N	C25H21N3O9S2	C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O	Phenylsulfates	212.1654953
Oxidized Watasenia luciferin|C03888	592.0466214	-1	[M+Na-2H]-	OIGFBCOUXJVZJQ-UHFFFAOYSA-N	C25H21N3O9S2	C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O	Phenylsulfates	213.0625949
Oxidized Watasenia luciferin|C03888	616.0701214	-1	[M+HCOO]-	OIGFBCOUXJVZJQ-UHFFFAOYSA-N	C25H21N3O9S2	C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O	Phenylsulfates	214.1958528
Propane-1,2-diol 1-phosphate|C03894	155.0114601	-1	[M-H]-	PDKDLYHHQBVFJL-UHFFFAOYSA-N	C3H9O5P	CC(COP(=O)(O)O)O	Monoalkyl phosphates	129.2582017
Propane-1,2-diol 1-phosphate|C03894	176.9934601	-1	[M+Na-2H]-	PDKDLYHHQBVFJL-UHFFFAOYSA-N	C3H9O5P	CC(COP(=O)(O)O)O	Monoalkyl phosphates	132.0765742
Propane-1,2-diol 1-phosphate|C03894	201.0169601	-1	[M+HCOO]-	PDKDLYHHQBVFJL-UHFFFAOYSA-N	C3H9O5P	CC(COP(=O)(O)O)O	Monoalkyl phosphates	135.2074211
Quercetin 3,3',7-trissulfate|C03897	540.9057973	-1	[M-H]-	WWSKELVNYRIPTL-UHFFFAOYSA-N	C15H10O16S3	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O	3-sulfated flavonoids	199.8021061
Quercetin 3,3',7-trissulfate|C03897	562.8877973	-1	[M+Na-2H]-	WWSKELVNYRIPTL-UHFFFAOYSA-N	C15H10O16S3	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O	3-sulfated flavonoids	200.286439
Quercetin 3,3',7-trissulfate|C03897	586.9112973	-1	[M+HCOO]-	WWSKELVNYRIPTL-UHFFFAOYSA-N	C15H10O16S3	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O	3-sulfated flavonoids	200.9694317
Quercetin 3,4',7-trissulfate|C03898	540.9057973	-1	[M-H]-	OHGDJKUWKHBWFH-UHFFFAOYSA-N	C15H10O16S3	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O	3-sulfated flavonoids	199.7843414
Quercetin 3,4',7-trissulfate|C03898	562.8877973	-1	[M+Na-2H]-	OHGDJKUWKHBWFH-UHFFFAOYSA-N	C15H10O16S3	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O	3-sulfated flavonoids	200.3101021
Quercetin 3,4',7-trissulfate|C03898	586.9112973	-1	[M+HCOO]-	OHGDJKUWKHBWFH-UHFFFAOYSA-N	C15H10O16S3	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O	3-sulfated flavonoids	201.0387931
S-(4-Bromophenyl)-L-cysteine|C03900	273.9542617	-1	[M-H]-	JULKRQGCYVMHSB-QMMMGPOBSA-N	C9H10BrNO2S	C1=CC(=CC=C1SC[C@@H](C(=O)O)N)Br	L-cysteine-S-conjugates	150.7787897
S-(4-Bromophenyl)-L-cysteine|C03900	295.9362617	-1	[M+Na-2H]-	JULKRQGCYVMHSB-QMMMGPOBSA-N	C9H10BrNO2S	C1=CC(=CC=C1SC[C@@H](C(=O)O)N)Br	L-cysteine-S-conjugates	151.7647186
S-(4-Bromophenyl)-L-cysteine|C03900	319.9597617	-1	[M+HCOO]-	JULKRQGCYVMHSB-QMMMGPOBSA-N	C9H10BrNO2S	C1=CC(=CC=C1SC[C@@H](C(=O)O)N)Br	L-cysteine-S-conjugates	152.9325701
Thiomorpholine 3-carboxylate|C03901	146.0280996	-1	[M-H]-	JOKIQGQOKXGHDV-UHFFFAOYSA-N	C5H9NO2S	C1CSCC(N1)C(=O)O	Alpha amino acids	129.854427
Thiomorpholine 3-carboxylate|C03901	168.0100996	-1	[M+Na-2H]-	JOKIQGQOKXGHDV-UHFFFAOYSA-N	C5H9NO2S	C1CSCC(N1)C(=O)O	Alpha amino acids	132.0585145
Thiomorpholine 3-carboxylate|C03901	192.0335996	-1	[M+HCOO]-	JOKIQGQOKXGHDV-UHFFFAOYSA-N	C5H9NO2S	C1CSCC(N1)C(=O)O	Alpha amino acids	134.522983
(24R,24(1)R)-Fucosterol epoxide|C03910	427.3581312	-1	[M-H]-	XUBCLKHKJZCPFZ-UMKPQZCOSA-N	C29H48O2	C[C@@H]1[C@@](O1)(CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C	C24-propyl sterols and derivatives	207.6688789
(24R,24(1)R)-Fucosterol epoxide|C03910	449.3401312	-1	[M+Na-2H]-	XUBCLKHKJZCPFZ-UMKPQZCOSA-N	C29H48O2	C[C@@H]1[C@@](O1)(CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C	C24-propyl sterols and derivatives	209.7737487
(24R,24(1)R)-Fucosterol epoxide|C03910	473.3636312	-1	[M+HCOO]-	XUBCLKHKJZCPFZ-UMKPQZCOSA-N	C29H48O2	C[C@@H]1[C@@](O1)(CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C	C24-propyl sterols and derivatives	212.2445325
(S)-1-Pyrroline-5-carboxylate|C03912	112.0403785	-1	[M-H]-	DWAKNKKXGALPNW-BYPYZUCNSA-N	C5H7NO2	C1C[C@H](N=C1)C(=O)O	Alpha amino acids and derivatives	120.1938229
(S)-1-Pyrroline-5-carboxylate|C03912	134.0223785	-1	[M+Na-2H]-	DWAKNKKXGALPNW-BYPYZUCNSA-N	C5H7NO2	C1C[C@H](N=C1)C(=O)O	Alpha amino acids and derivatives	122.7025796
(S)-1-Pyrroline-5-carboxylate|C03912	158.0458785	-1	[M+HCOO]-	DWAKNKKXGALPNW-BYPYZUCNSA-N	C5H7NO2	C1C[C@H](N=C1)C(=O)O	Alpha amino acids and derivatives	125.4944447
1-Oleoylglycerophosphocholine|C03916	521.3486651	-1	[M-H]-	YAMUFBLWGFFICM-SEYXRHQNSA-O	C26H53NO7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	230.9376864
1-Oleoylglycerophosphocholine|C03916	543.3306651	-1	[M+Na-2H]-	YAMUFBLWGFFICM-SEYXRHQNSA-O	C26H53NO7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	234.1493718
1-Oleoylglycerophosphocholine|C03916	567.3541651	-1	[M+HCOO]-	YAMUFBLWGFFICM-SEYXRHQNSA-O	C26H53NO7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	237.7681921
Dihydrotestosterone|C03917	289.2172804	-1	[M-H]-	NVKAWKQGWWIWPM-ABEVXSGRSA-N	C19H30O2	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C	Androgens and derivatives	178.9531022
Dihydrotestosterone|C03917	311.1992804	-1	[M+Na-2H]-	NVKAWKQGWWIWPM-ABEVXSGRSA-N	C19H30O2	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C	Androgens and derivatives	179.1433214
Dihydrotestosterone|C03917	335.2227804	-1	[M+HCOO]-	NVKAWKQGWWIWPM-ABEVXSGRSA-N	C19H30O2	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C	Androgens and derivatives	179.4883344
2,4-Dichloro-cis,cis-muconate|C03918	208.941364	-1	[M-H]-	FHXOPKKNGKBBKG-DXLKSGPOSA-N	C6H4Cl2O4	C(=C(\C=C(/C(=O)O)\Cl)/Cl)\C(=O)O	Medium-chain fatty acids	135.4890625
2,4-Dichloro-cis,cis-muconate|C03918	230.923364	-1	[M+Na-2H]-	FHXOPKKNGKBBKG-DXLKSGPOSA-N	C6H4Cl2O4	C(=C(\C=C(/C(=O)O)\Cl)/Cl)\C(=O)O	Medium-chain fatty acids	136.9888523
2,4-Dichloro-cis,cis-muconate|C03918	254.946864	-1	[M+HCOO]-	FHXOPKKNGKBBKG-DXLKSGPOSA-N	C6H4Cl2O4	C(=C(\C=C(/C(=O)O)\Cl)/Cl)\C(=O)O	Medium-chain fatty acids	138.7015124
2-(Methylthio)ethanesulfonate|C03920	154.9841862	-1	[M-H]-	FGMRHOCVEPGURB-UHFFFAOYSA-N	C3H8O3S2	CSCCS(=O)(=O)O	Organosulfonic acids	134.841327
2-(Methylthio)ethanesulfonate|C03920	176.9661862	-1	[M+Na-2H]-	FGMRHOCVEPGURB-UHFFFAOYSA-N	C3H8O3S2	CSCCS(=O)(=O)O	Organosulfonic acids	138.1832655
2-(Methylthio)ethanesulfonate|C03920	200.9896862	-1	[M+HCOO]-	FGMRHOCVEPGURB-UHFFFAOYSA-N	C3H8O3S2	CSCCS(=O)(=O)O	Organosulfonic acids	141.8807599
3,5-Dibromo-4-hydroxybenzoate|C03925	292.8454182	-1	[M-H]-	PHWAJJWKNLWZGJ-UHFFFAOYSA-N	C7H4Br2O3	C1=C(C=C(C(=C1Br)O)Br)C(=O)O	Hydroxybenzoic acid derivatives	141.0142176
3,5-Dibromo-4-hydroxybenzoate|C03925	314.8274182	-1	[M+Na-2H]-	PHWAJJWKNLWZGJ-UHFFFAOYSA-N	C7H4Br2O3	C1=C(C=C(C(=C1Br)O)Br)C(=O)O	Hydroxybenzoic acid derivatives	142.3528048
3,5-Dibromo-4-hydroxybenzoate|C03925	338.8509182	-1	[M+HCOO]-	PHWAJJWKNLWZGJ-UHFFFAOYSA-N	C7H4Br2O3	C1=C(C=C(C(=C1Br)O)Br)C(=O)O	Hydroxybenzoic acid derivatives	143.8950987
3-Dehydro-2-deoxy-D-gluconate|C03926	177.0404381	-1	[M-H]-	CNLFCQPCBQQMHK-XINAWCOVSA-N	C6H10O6	C([C@H]([C@H](C(=O)CC(=O)O)O)O)O	Sugar acids and derivatives	131.8521424
3-Dehydro-2-deoxy-D-gluconate|C03926	199.0224381	-1	[M+Na-2H]-	CNLFCQPCBQQMHK-XINAWCOVSA-N	C6H10O6	C([C@H]([C@H](C(=O)CC(=O)O)O)O)O	Sugar acids and derivatives	133.2673411
3-Dehydro-2-deoxy-D-gluconate|C03926	223.0459381	-1	[M+HCOO]-	CNLFCQPCBQQMHK-XINAWCOVSA-N	C6H10O6	C([C@H]([C@H](C(=O)CC(=O)O)O)O)O	Sugar acids and derivatives	134.8877278
3-Phosphoglycerol-glutathione|C03928	460.0796164	-1	[M-H]-	CKTQNSWWNVYDSI-NPPUSCPJSA-N	C13H24N3O11PS	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)OCC(COP(=O)(O)O)O)N	NA	194.6771691
3-Phosphoglycerol-glutathione|C03928	482.0616164	-1	[M+Na-2H]-	CKTQNSWWNVYDSI-NPPUSCPJSA-N	C13H24N3O11PS	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)OCC(COP(=O)(O)O)O)N	NA	195.5218462
3-Phosphoglycerol-glutathione|C03928	506.0851164	-1	[M+HCOO]-	CKTQNSWWNVYDSI-NPPUSCPJSA-N	C13H24N3O11PS	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)OCC(COP(=O)(O)O)O)N	NA	196.587542
3-tert-Butyl-5-methylcatechol|C03929	179.1077299	-1	[M-H]-	YKYXORJDSTUCTN-UHFFFAOYSA-N	C11H16O2	CC1=CC(=C(C(=C1)O)O)C(C)(C)C	NA	138.967861
3-tert-Butyl-5-methylcatechol|C03929	201.0897299	-1	[M+Na-2H]-	YKYXORJDSTUCTN-UHFFFAOYSA-N	C11H16O2	CC1=CC(=C(C(=C1)O)O)C(C)(C)C	NA	139.8812156
3-tert-Butyl-5-methylcatechol|C03929	225.1132299	-1	[M+HCOO]-	YKYXORJDSTUCTN-UHFFFAOYSA-N	C11H16O2	CC1=CC(=C(C(=C1)O)O)C(C)(C)C	NA	140.9624684
6beta-Hydroxy-17beta-estradiol|C03935	287.1652448	-1	[M-H]-	QZZRQURPSRWTLG-UXCAXZQLSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=C3C=CC(=C4)O)O	Estrogens and derivatives	175.8724544
6beta-Hydroxy-17beta-estradiol|C03935	309.1472448	-1	[M+Na-2H]-	QZZRQURPSRWTLG-UXCAXZQLSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=C3C=CC(=C4)O)O	Estrogens and derivatives	175.7263887
6beta-Hydroxy-17beta-estradiol|C03935	333.1707448	-1	[M+HCOO]-	QZZRQURPSRWTLG-UXCAXZQLSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=C3C=CC(=C4)O)O	Estrogens and derivatives	175.6995626
(2R,4S)-2,4-Diaminopentanoate|C03943	131.0825777	-1	[M-H]-	PCEJMSIIDXUDSN-IUYQGCFVSA-N	C5H12N2O2	C[C@@H](C[C@H](C(=O)O)N)N	D-alpha-amino acids	124.7999922
(2R,4S)-2,4-Diaminopentanoate|C03943	153.0645777	-1	[M+Na-2H]-	PCEJMSIIDXUDSN-IUYQGCFVSA-N	C5H12N2O2	C[C@@H](C[C@H](C(=O)O)N)N	D-alpha-amino acids	127.494709
(2R,4S)-2,4-Diaminopentanoate|C03943	177.0880777	-1	[M+HCOO]-	PCEJMSIIDXUDSN-IUYQGCFVSA-N	C5H12N2O2	C[C@@H](C[C@H](C(=O)O)N)N	D-alpha-amino acids	130.4967533
Dihydro-O-methylsterigmatocystin|C03944	339.0873884	-1	[M-H]-	WSBZDTWHZJNGKQ-ZRNGKTOUSA-N	C19H16O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5CCO[C@@H]5O4)OC	Sterigmatocystins	185.3291962
Dihydro-O-methylsterigmatocystin|C03944	361.0693884	-1	[M+Na-2H]-	WSBZDTWHZJNGKQ-ZRNGKTOUSA-N	C19H16O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5CCO[C@@H]5O4)OC	Sterigmatocystins	184.7100305
Dihydro-O-methylsterigmatocystin|C03944	385.0928884	-1	[M+HCOO]-	WSBZDTWHZJNGKQ-ZRNGKTOUSA-N	C19H16O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5CCO[C@@H]5O4)OC	Sterigmatocystins	184.176371
Glycerol 1,2-cyclic phosphate|C03947	152.99581	-1	[M-H]-	PXLGNXWMKNZOAA-UHFFFAOYSA-N	C3H7O5P	C1C(OP(=O)(O1)O)CO	Organic phosphoric acids and derivatives	125.7352176
Glycerol 1,2-cyclic phosphate|C03947	174.97781	-1	[M+Na-2H]-	PXLGNXWMKNZOAA-UHFFFAOYSA-N	C3H7O5P	C1C(OP(=O)(O1)O)CO	Organic phosphoric acids and derivatives	127.9137899
Glycerol 1,2-cyclic phosphate|C03947	199.00131	-1	[M+HCOO]-	PXLGNXWMKNZOAA-UHFFFAOYSA-N	C3H7O5P	C1C(OP(=O)(O1)O)CO	Organic phosphoric acids and derivatives	130.3468699
N-Glycolyl-D-mannosaminolactone|C03948	234.0619019	-1	[M-H]-	HGKMWYVYIMDKCV-VYNVVFCLSA-N	C8H13NO7	C([C@@H]1[C@H]([C@@H]([C@@H](C(=O)O1)NC(=O)CO)O)O)O	N-acyl-alpha amino acids and derivatives	147.3229063
N-Glycolyl-D-mannosaminolactone|C03948	256.0439019	-1	[M+Na-2H]-	HGKMWYVYIMDKCV-VYNVVFCLSA-N	C8H13NO7	C([C@@H]1[C@H]([C@@H]([C@@H](C(=O)O1)NC(=O)CO)O)O)O	N-acyl-alpha amino acids and derivatives	147.4744677
N-Glycolyl-D-mannosaminolactone|C03948	280.0674019	-1	[M+HCOO]-	HGKMWYVYIMDKCV-VYNVVFCLSA-N	C8H13NO7	C([C@@H]1[C@H]([C@@H]([C@@H](C(=O)O1)NC(=O)CO)O)O)O	N-acyl-alpha amino acids and derivatives	147.7367608
Luteolin 7-O-beta-D-glucoside|C03951	447.0932616	-1	[M-H]-	PEFNSGRTCBGNAN-QNDFHXLGSA-N	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid-7-O-glycosides	199.1743496
Luteolin 7-O-beta-D-glucoside|C03951	469.0752616	-1	[M+Na-2H]-	PEFNSGRTCBGNAN-QNDFHXLGSA-N	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid-7-O-glycosides	199.5984366
Luteolin 7-O-beta-D-glucoside|C03951	493.0987616	-1	[M+HCOO]-	PEFNSGRTCBGNAN-QNDFHXLGSA-N	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid-7-O-glycosides	200.2194858
N-Acetylglucosamine 4-sulfate|C03953	300.0394522	-1	[M-H]-	WHCJUIFHMJFEFZ-FMDGEEDCSA-N	C8H15NO9S	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O	Acylaminosugars	157.6422984
N-Acetylglucosamine 4-sulfate|C03953	322.0214522	-1	[M+Na-2H]-	WHCJUIFHMJFEFZ-FMDGEEDCSA-N	C8H15NO9S	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O	Acylaminosugars	157.7099108
N-Acetylglucosamine 4-sulfate|C03953	346.0449522	-1	[M+HCOO]-	WHCJUIFHMJFEFZ-FMDGEEDCSA-N	C8H15NO9S	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O	Acylaminosugars	157.8936672
N-Hydroxy-2-acetamidofluorene|C03954	238.0873288	-1	[M-H]-	SOKUIEGXJHVFDV-UHFFFAOYSA-N	C15H13NO2	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	159.255714
N-Hydroxy-2-acetamidofluorene|C03954	260.0693288	-1	[M+Na-2H]-	SOKUIEGXJHVFDV-UHFFFAOYSA-N	C15H13NO2	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	158.7646025
N-Hydroxy-2-acetamidofluorene|C03954	284.0928288	-1	[M+HCOO]-	SOKUIEGXJHVFDV-UHFFFAOYSA-N	C15H13NO2	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	158.3364818
N6-Acetyl-N6-hydroxy-L-lysine|C03955	203.1037071	-1	[M-H]-	YXKGOSZASIKYPU-ZETCQYMHSA-N	C8H16N2O4	CC(=O)N(CCCC[C@@H](C(=O)O)N)O	L-alpha-amino acids	143.7245401
N6-Acetyl-N6-hydroxy-L-lysine|C03955	225.0857071	-1	[M+Na-2H]-	YXKGOSZASIKYPU-ZETCQYMHSA-N	C8H16N2O4	CC(=O)N(CCCC[C@@H](C(=O)O)N)O	L-alpha-amino acids	144.7219049
N6-Acetyl-N6-hydroxy-L-lysine|C03955	249.1092071	-1	[M+HCOO]-	YXKGOSZASIKYPU-ZETCQYMHSA-N	C8H16N2O4	CC(=O)N(CCCC[C@@H](C(=O)O)N)O	L-alpha-amino acids	145.9017003
Thyrotropin-releasing hormone|C03958	361.1629534	-1	[M-H]-	XNSAINXGIQZQOO-SRVKXCTJSA-N	C16H22N6O4	C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N	Oligopeptides	183.7916829
Thyrotropin-releasing hormone|C03958	383.1449534	-1	[M+Na-2H]-	XNSAINXGIQZQOO-SRVKXCTJSA-N	C16H22N6O4	C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N	Oligopeptides	183.2680403
Thyrotropin-releasing hormone|C03958	407.1684534	-1	[M+HCOO]-	XNSAINXGIQZQOO-SRVKXCTJSA-N	C16H22N6O4	C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N	Oligopeptides	182.8310047
erythro-3-Hydroxy-Ls-aspartate|C03961	148.0251224	-1	[M-H]-	YYLQUHNPNCGKJQ-NHYDCYSISA-N	C4H7NO5	[C@H]([C@H](C(=O)O)O)(C(=O)O)N	Aspartic acid and derivatives	122.4952043
erythro-3-Hydroxy-Ls-aspartate|C03961	170.0071224	-1	[M+Na-2H]-	YYLQUHNPNCGKJQ-NHYDCYSISA-N	C4H7NO5	[C@H]([C@H](C(=O)O)O)(C(=O)O)N	Aspartic acid and derivatives	124.6300141
erythro-3-Hydroxy-Ls-aspartate|C03961	194.0306224	-1	[M+HCOO]-	YYLQUHNPNCGKJQ-NHYDCYSISA-N	C4H7NO5	[C@H]([C@H](C(=O)O)O)(C(=O)O)N	Aspartic acid and derivatives	127.017718
(-)-Menthyl O-beta-D-glucoside|C03962	317.1969389	-1	[M-H]-	GZSDZJZIZBGBON-NZZARTGWSA-N	C16H30O6	C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C	Terpene glycosides	177.1902735
(-)-Menthyl O-beta-D-glucoside|C03962	339.1789389	-1	[M+Na-2H]-	GZSDZJZIZBGBON-NZZARTGWSA-N	C16H30O6	C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C	Terpene glycosides	177.7391093
(-)-Menthyl O-beta-D-glucoside|C03962	363.2024389	-1	[M+HCOO]-	GZSDZJZIZBGBON-NZZARTGWSA-N	C16H30O6	C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C	Terpene glycosides	178.4708598
Sarsasapogenin|C03963	415.3217456	-1	[M-H]-	GMBQZIIUCVWOCD-WWASVFFGSA-N	C27H44O3	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1	Triterpenoids	205.4305887
Sarsasapogenin|C03963	437.3037456	-1	[M+Na-2H]-	GMBQZIIUCVWOCD-WWASVFFGSA-N	C27H44O3	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1	Triterpenoids	207.0780462
Sarsasapogenin|C03963	461.3272456	-1	[M+HCOO]-	GMBQZIIUCVWOCD-WWASVFFGSA-N	C27H44O3	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1	Triterpenoids	209.0485411
1-Aminocyclopentanecarboxylate|C03969	128.0716787	-1	[M-H]-	NILQLFBWTXNUOE-UHFFFAOYSA-N	C6H11NO2	C1CCC(C1)(C(=O)O)N	L-alpha-amino acids	124.3194007
1-Aminocyclopentanecarboxylate|C03969	150.0536787	-1	[M+Na-2H]-	NILQLFBWTXNUOE-UHFFFAOYSA-N	C6H11NO2	C1CCC(C1)(C(=O)O)N	L-alpha-amino acids	126.4990004
1-Aminocyclopentanecarboxylate|C03969	174.0771787	-1	[M+HCOO]-	NILQLFBWTXNUOE-UHFFFAOYSA-N	C6H11NO2	C1CCC(C1)(C(=O)O)N	L-alpha-amino acids	128.9367327
2,3,4,5-Tetrahydrodipicolinate|C03972	170.0458578	-1	[M-H]-	CXMBCXQHOXUCEO-BYPYZUCNSA-N	C7H9NO4	C1C[C@H](N=C(C1)C(=O)O)C(=O)O	Alpha amino acids and derivatives	132.4112686
2,3,4,5-Tetrahydrodipicolinate|C03972	192.0278578	-1	[M+Na-2H]-	CXMBCXQHOXUCEO-BYPYZUCNSA-N	C7H9NO4	C1C[C@H](N=C(C1)C(=O)O)C(=O)O	Alpha amino acids and derivatives	133.3968943
2,3,4,5-Tetrahydrodipicolinate|C03972	216.0513578	-1	[M+HCOO]-	CXMBCXQHOXUCEO-BYPYZUCNSA-N	C7H9NO4	C1C[C@H](N=C(C1)C(=O)O)C(=O)O	Alpha amino acids and derivatives	134.5507459
Isoxanthopterin|C03975	178.0370244	-1	[M-H]-	GLKCOBIIZKYKFN-UHFFFAOYSA-N	C6H5N5O2	C1=NC2=C(NC1=O)NC(=NC2=O)N	Pterins and derivatives	133.3530995
Isoxanthopterin|C03975	200.0190244	-1	[M+Na-2H]-	GLKCOBIIZKYKFN-UHFFFAOYSA-N	C6H5N5O2	C1=NC2=C(NC1=O)NC(=NC2=O)N	Pterins and derivatives	133.7535723
Isoxanthopterin|C03975	224.0425244	-1	[M+HCOO]-	GLKCOBIIZKYKFN-UHFFFAOYSA-N	C6H5N5O2	C1=NC2=C(NC1=O)NC(=NC2=O)N	Pterins and derivatives	134.2603058
2-Deoxystreptamine 4-phosphate|C03980	241.059473	-1	[M-H]-	UBXDUQZBZKTGSW-FPRJBGLDSA-N	C6H15N2O6P	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OP(=O)(O)O)O)O)N	Aminocyclitols and derivatives	144.2633723
2-Deoxystreptamine 4-phosphate|C03980	263.041473	-1	[M+Na-2H]-	UBXDUQZBZKTGSW-FPRJBGLDSA-N	C6H15N2O6P	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OP(=O)(O)O)O)O)N	Aminocyclitols and derivatives	144.6733844
2-Deoxystreptamine 4-phosphate|C03980	287.064973	-1	[M+HCOO]-	UBXDUQZBZKTGSW-FPRJBGLDSA-N	C6H15N2O6P	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OP(=O)(O)O)O)O)N	Aminocyclitols and derivatives	145.2097949
2-Hydroxyethylenedicarboxylate|C03981	130.9985733	-1	[M-H]-	UWYVPFMHMJIBHE-UPHRSURJSA-N	C4H4O5	C(=C(/C(=O)O)\O)\C(=O)O	Hydroxy fatty acids	121.2503758
2-Hydroxyethylenedicarboxylate|C03981	152.9805733	-1	[M+Na-2H]-	UWYVPFMHMJIBHE-UPHRSURJSA-N	C4H4O5	C(=C(/C(=O)O)\O)\C(=O)O	Hydroxy fatty acids	123.8371638
2-Hydroxyethylenedicarboxylate|C03981	177.0040733	-1	[M+HCOO]-	UWYVPFMHMJIBHE-UPHRSURJSA-N	C4H4O5	C(=C(/C(=O)O)\O)\C(=O)O	Hydroxy fatty acids	126.7120002
2-Methylpropanal O-methyloxime|C03982	100.0767641	-1	[M-H]-	BWDHKWDASNPZLC-GQCTYLIASA-N	C5H11NO	CC(C)/C=N/OC	Oxime ethers	127.957517
2-Methylpropanal O-methyloxime|C03982	122.0587641	-1	[M+Na-2H]-	BWDHKWDASNPZLC-GQCTYLIASA-N	C5H11NO	CC(C)/C=N/OC	Oxime ethers	132.0008579
2-Methylpropanal O-methyloxime|C03982	146.0822641	-1	[M+HCOO]-	BWDHKWDASNPZLC-GQCTYLIASA-N	C5H11NO	CC(C)/C=N/OC	Oxime ethers	136.4629511
Linalool|C03985	153.1284653	-1	[M-H]-	CDOSHBSSFJOMGT-UHFFFAOYSA-N	C10H18O	CC(=CCCC(C)(C=C)O)C	Acyclic monoterpenoids	136.3389057
Linalool|C03985	175.1104653	-1	[M+Na-2H]-	CDOSHBSSFJOMGT-UHFFFAOYSA-N	C10H18O	CC(=CCCC(C)(C=C)O)C	Acyclic monoterpenoids	138.3293623
Linalool|C03985	199.1339653	-1	[M+HCOO]-	CDOSHBSSFJOMGT-UHFFFAOYSA-N	C10H18O	CC(=CCCC(C)(C=C)O)C	Acyclic monoterpenoids	140.5868006
3-Hydroxy-4-methylanthranilate|C03986	166.0509432	-1	[M-H]-	OYZONAXDAWHDMN-UHFFFAOYSA-N	C8H9NO3	CC1=C(C(=C(C=C1)C(=O)O)N)O	Hydroxybenzoic acid derivatives	132.4022528
3-Hydroxy-4-methylanthranilate|C03986	188.0329432	-1	[M+Na-2H]-	OYZONAXDAWHDMN-UHFFFAOYSA-N	C8H9NO3	CC1=C(C(=C(C=C1)C(=O)O)N)O	Hydroxybenzoic acid derivatives	133.4761578
3-Hydroxy-4-methylanthranilate|C03986	212.0564432	-1	[M+HCOO]-	OYZONAXDAWHDMN-UHFFFAOYSA-N	C8H9NO3	CC1=C(C(=C(C=C1)C(=O)O)N)O	Hydroxybenzoic acid derivatives	134.7239929
3-Iodo-4-hydroxyphenylpyruvate|C03987	304.9316068	-1	[M-H]-	CDAHFUWPMGXLON-UHFFFAOYSA-N	C9H7IO4	C1=CC(=C(C=C1CC(=O)C(=O)O)I)O	Phenylpyruvic acid derivatives	148.9141931
3-Iodo-4-hydroxyphenylpyruvate|C03987	326.9136068	-1	[M+Na-2H]-	CDAHFUWPMGXLON-UHFFFAOYSA-N	C9H7IO4	C1=CC(=C(C=C1CC(=O)C(=O)O)I)O	Phenylpyruvic acid derivatives	149.9333543
3-Iodo-4-hydroxyphenylpyruvate|C03987	350.9371068	-1	[M+HCOO]-	CDAHFUWPMGXLON-UHFFFAOYSA-N	C9H7IO4	C1=CC(=C(C=C1CC(=O)C(=O)O)I)O	Phenylpyruvic acid derivatives	151.1425041
Isolychnose|C03989	665.2145587	-1	[M-H]-	ZJTKROCMWYBRPX-DFMCVVGJSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CO)O)O)O)O)O)O)O	Oligosaccharides	227.3467551
Isolychnose|C03989	687.1965587	-1	[M+Na-2H]-	ZJTKROCMWYBRPX-DFMCVVGJSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CO)O)O)O)O)O)O)O	Oligosaccharides	228.5978929
Isolychnose|C03989	711.2200587	-1	[M+HCOO]-	ZJTKROCMWYBRPX-DFMCVVGJSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CO)O)O)O)O)O)O)O	Oligosaccharides	230.1300664
Lithocholic acid|C03990	375.2904455	-1	[M-H]-	SMEROWZSTRWXGI-HVATVPOCSA-N	C24H40O3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	Monohydroxy bile acids, alcohols and derivatives	197.2962347
Lithocholic acid|C03990	397.2724455	-1	[M+Na-2H]-	SMEROWZSTRWXGI-HVATVPOCSA-N	C24H40O3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	Monohydroxy bile acids, alcohols and derivatives	198.5312993
Lithocholic acid|C03990	421.2959455	-1	[M+HCOO]-	SMEROWZSTRWXGI-HVATVPOCSA-N	C24H40O3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	Monohydroxy bile acids, alcohols and derivatives	200.0445471
4-(beta-D-Glucosyloxy)benzoate|C03993	299.0772176	-1	[M-H]-	XSSDYIMYZONMBL-BZNQNGANSA-N	C13H16O8	C1=CC(=CC=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	165.8893983
4-(beta-D-Glucosyloxy)benzoate|C03993	321.0592176	-1	[M+Na-2H]-	XSSDYIMYZONMBL-BZNQNGANSA-N	C13H16O8	C1=CC(=CC=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	165.7783085
4-(beta-D-Glucosyloxy)benzoate|C03993	345.0827176	-1	[M+HCOO]-	XSSDYIMYZONMBL-BZNQNGANSA-N	C13H16O8	C1=CC(=CC=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	165.7763444
4-Hydroxymethylphenylhydrazine|C03994	137.072013	-1	[M-H]-	BBJOGQWGYPHPCA-UHFFFAOYSA-N	C7H10N2O	C1=CC(=CC=C1CO)NN	Phenylhydrazines	129.3718957
4-Hydroxymethylphenylhydrazine|C03994	159.054013	-1	[M+Na-2H]-	BBJOGQWGYPHPCA-UHFFFAOYSA-N	C7H10N2O	C1=CC(=CC=C1CO)NN	Phenylhydrazines	131.1204638
4-Hydroxymethylphenylhydrazine|C03994	183.077513	-1	[M+HCOO]-	BBJOGQWGYPHPCA-UHFFFAOYSA-N	C7H10N2O	C1=CC(=CC=C1CO)NN	Phenylhydrazines	133.0965689
4-Nitrophenyl-3-ketovalidamine|C03995	295.0935364	-1	[M-H]-	JYWZXKMMEIJNKK-IGCXTIMSSA-N	C13H16N2O6	C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO	Nitrobenzenes	165.4121358
4-Nitrophenyl-3-ketovalidamine|C03995	317.0755364	-1	[M+Na-2H]-	JYWZXKMMEIJNKK-IGCXTIMSSA-N	C13H16N2O6	C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO	Nitrobenzenes	165.2725199
4-Nitrophenyl-3-ketovalidamine|C03995	341.0990364	-1	[M+HCOO]-	JYWZXKMMEIJNKK-IGCXTIMSSA-N	C13H16N2O6	C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO	Nitrobenzenes	165.2367932
5'-O-beta-D-Glucosylpyridoxine|C03996	330.1194168	-1	[M-H]-	MDLTWTOQCHCLSZ-RGCYKPLRSA-N	C14H21NO8	CC1=NC=C(C(=C1O)CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Pyridoxines	175.2347509
5'-O-beta-D-Glucosylpyridoxine|C03996	352.1014168	-1	[M+Na-2H]-	MDLTWTOQCHCLSZ-RGCYKPLRSA-N	C14H21NO8	CC1=NC=C(C(=C1O)CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Pyridoxines	175.237204
5'-O-beta-D-Glucosylpyridoxine|C03996	376.1249168	-1	[M+HCOO]-	MDLTWTOQCHCLSZ-RGCYKPLRSA-N	C14H21NO8	CC1=NC=C(C(=C1O)CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Pyridoxines	175.3680867
5-Hydroxymethyldeoxycytidylate|C03997	336.0602012	-1	[M-H]-	BTIWPBKNTZFNRI-XLPZGREQSA-N	C10H16N3O8P	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	168.5688373
5-Hydroxymethyldeoxycytidylate|C03997	358.0422012	-1	[M+Na-2H]-	BTIWPBKNTZFNRI-XLPZGREQSA-N	C10H16N3O8P	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	168.466421
5-Hydroxymethyldeoxycytidylate|C03997	382.0657012	-1	[M+HCOO]-	BTIWPBKNTZFNRI-XLPZGREQSA-N	C10H16N3O8P	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	168.475868
7-Methylguanosine 5'-phosphate|C03998	377.0741743	-1	[M-H]-	AOKQNZVJJXPUQA-KQYNXXCUSA-O	C11H17N5O8P	CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	177.8454547
7-Methylguanosine 5'-phosphate|C03998	399.0561743	-1	[M+Na-2H]-	AOKQNZVJJXPUQA-KQYNXXCUSA-O	C11H17N5O8P	CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	177.3171306
7-Methylguanosine 5'-phosphate|C03998	423.0796743	-1	[M+HCOO]-	AOKQNZVJJXPUQA-KQYNXXCUSA-O	C11H17N5O8P	CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	176.8716861
Benzyl 2-methyl-3-oxobutanoate|C04000	205.0869944	-1	[M-H]-	OKNHVWOSKITDKX-UHFFFAOYSA-N	C12H14O3	CC(C(=O)C)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	148.7352924
Benzyl 2-methyl-3-oxobutanoate|C04000	227.0689944	-1	[M+Na-2H]-	OKNHVWOSKITDKX-UHFFFAOYSA-N	C12H14O3	CC(C(=O)C)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	149.3417253
Benzyl 2-methyl-3-oxobutanoate|C04000	251.0924944	-1	[M+HCOO]-	OKNHVWOSKITDKX-UHFFFAOYSA-N	C12H14O3	CC(C(=O)C)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	150.0963889
(Z)-But-1-ene-1,2,4-tricarboxylate|C04002	187.024788	-1	[M-H]-	BJYPZFUWWJSAKC-ARJAWSKDSA-N	C7H8O6	C(CC(=O)O)/C(=C/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	134.8086986
(Z)-But-1-ene-1,2,4-tricarboxylate|C04002	209.006788	-1	[M+Na-2H]-	BJYPZFUWWJSAKC-ARJAWSKDSA-N	C7H8O6	C(CC(=O)O)/C(=C/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	135.9668491
(Z)-But-1-ene-1,2,4-tricarboxylate|C04002	233.030288	-1	[M+HCOO]-	BJYPZFUWWJSAKC-ARJAWSKDSA-N	C7H8O6	C(CC(=O)O)/C(=C/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	137.309371
Flavanone 7-O-beta-D-glucoside|C04007	401.1241678	-1	[M-H]-	HPMCYOSTTZQBAP-UZQFATADSA-N	C21H22O8	C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=CC=C4	Flavonoid-7-O-glycosides	193.8099846
Flavanone 7-O-beta-D-glucoside|C04007	423.1061678	-1	[M+Na-2H]-	HPMCYOSTTZQBAP-UZQFATADSA-N	C21H22O8	C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=CC=C4	Flavonoid-7-O-glycosides	194.028416
Flavanone 7-O-beta-D-glucoside|C04007	447.1296678	-1	[M+HCOO]-	HPMCYOSTTZQBAP-UZQFATADSA-N	C21H22O8	C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=CC=C4	Flavonoid-7-O-glycosides	194.4221342
N-Acetyl-4-O-acetylneuraminate|C04015	350.109246	-1	[M-H]-	LVBIMVQYUKOENY-OABCVWDLSA-N	C13H21NO10	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)OC(=O)C	N-acylneuraminic acids	177.8466433
N-Acetyl-4-O-acetylneuraminate|C04015	372.091246	-1	[M+Na-2H]-	LVBIMVQYUKOENY-OABCVWDLSA-N	C13H21NO10	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)OC(=O)C	N-acylneuraminic acids	177.8800386
N-Acetyl-4-O-acetylneuraminate|C04015	396.114746	-1	[M+HCOO]-	LVBIMVQYUKOENY-OABCVWDLSA-N	C13H21NO10	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)OC(=O)C	N-acylneuraminic acids	178.0520473
N-Acetyl-7-O-acetylneuraminate|C04016	350.109246	-1	[M-H]-	DUOKWMWKFGDUDQ-CHNADMEASA-N	C13H21NO10	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)OC(=O)C)(C(=O)O)O)O	N-acylneuraminic acids	177.5745836
N-Acetyl-7-O-acetylneuraminate|C04016	372.091246	-1	[M+Na-2H]-	DUOKWMWKFGDUDQ-CHNADMEASA-N	C13H21NO10	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)OC(=O)C)(C(=O)O)O)O	N-acylneuraminic acids	177.5818743
N-Acetyl-7-O-acetylneuraminate|C04016	396.114746	-1	[M+HCOO]-	DUOKWMWKFGDUDQ-CHNADMEASA-N	C13H21NO10	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)OC(=O)C)(C(=O)O)O)O	N-acylneuraminic acids	177.7242717
N-Acetyl-9-O-acetylneuraminate|C04017	350.109246	-1	[M-H]-	NYWZBRWKDRMPAS-CHNADMEASA-N	C13H21NO10	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O)O	Neuraminic acids	178.1218785
N-Acetyl-9-O-acetylneuraminate|C04017	372.091246	-1	[M+Na-2H]-	NYWZBRWKDRMPAS-CHNADMEASA-N	C13H21NO10	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O)O	Neuraminic acids	178.1821191
N-Acetyl-9-O-acetylneuraminate|C04017	396.114746	-1	[M+HCOO]-	NYWZBRWKDRMPAS-CHNADMEASA-N	C13H21NO10	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O)O	Neuraminic acids	178.3845095
D-Lysopine|C04020	217.1193572	-1	[M-H]-	ZZYYVZYAZCMNPG-RQJHMYQMSA-N	C9H18N2O4	C[C@H](C(=O)O)N[C@@H](CCCCN)C(=O)O	Alanine and derivatives	148.7332135
D-Lysopine|C04020	239.1013572	-1	[M+Na-2H]-	ZZYYVZYAZCMNPG-RQJHMYQMSA-N	C9H18N2O4	C[C@H](C(=O)O)N[C@@H](CCCCN)C(=O)O	Alanine and derivatives	149.6420089
D-Lysopine|C04020	263.1248572	-1	[M+HCOO]-	ZZYYVZYAZCMNPG-RQJHMYQMSA-N	C9H18N2O4	C[C@H](C(=O)O)N[C@@H](CCCCN)C(=O)O	Alanine and derivatives	150.7306398
S,S-Dimethyl-beta-propiothetin|C04022	133.0328506	-1	[M-H]-	DFPOZTRSOAQFIK-UHFFFAOYSA-N	C5H10O2S	C[S+](C)CCC(=O)[O-]	Carboxylic acid salts	134.8413639
S,S-Dimethyl-beta-propiothetin|C04022	155.0148506	-1	[M+Na-2H]-	DFPOZTRSOAQFIK-UHFFFAOYSA-N	C5H10O2S	C[S+](C)CCC(=O)[O-]	Carboxylic acid salts	138.0353483
S,S-Dimethyl-beta-propiothetin|C04022	179.0383506	-1	[M+HCOO]-	DFPOZTRSOAQFIK-UHFFFAOYSA-N	C5H10O2S	C[S+](C)CCC(=O)[O-]	Carboxylic acid salts	141.5755846
Vitexin 2''-O-beta-D-glucoside|C04024	593.1511705	-1	[M-H]-	FYTOTHFWELWOCG-OAFKVUNRSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Flavonoid 8-C-glycosides	232.8819117
Vitexin 2''-O-beta-D-glucoside|C04024	615.1331705	-1	[M+Na-2H]-	FYTOTHFWELWOCG-OAFKVUNRSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Flavonoid 8-C-glycosides	235.1965145
Vitexin 2''-O-beta-D-glucoside|C04024	639.1566705	-1	[M+HCOO]-	FYTOTHFWELWOCG-OAFKVUNRSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Flavonoid 8-C-glycosides	237.8843949
(2,3-Dihydroxybenzoyl)adenylate|C04030	482.0718286	-1	[M-H]-	ULPVJDOMCRTJSN-RVXWVPLUSA-N	C17H18N5O10P	C1=CC(=C(C(=C1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O	Purine ribonucleoside monophosphates	195.5648088
(2,3-Dihydroxybenzoyl)adenylate|C04030	504.0538286	-1	[M+Na-2H]-	ULPVJDOMCRTJSN-RVXWVPLUSA-N	C17H18N5O10P	C1=CC(=C(C(=C1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O	Purine ribonucleoside monophosphates	195.8510253
(2,3-Dihydroxybenzoyl)adenylate|C04030	528.0773286	-1	[M+HCOO]-	ULPVJDOMCRTJSN-RVXWVPLUSA-N	C17H18N5O10P	C1=CC(=C(C(=C1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O	Purine ribonucleoside monophosphates	196.3090532
1,3,6,8-Naphthalenetetrol|C04033	191.0349588	-1	[M-H]-	BCMKHWMDTMUUSI-UHFFFAOYSA-N	C10H8O4	C1=C2C=C(C=C(C2=C(C=C1O)O)O)O	Naphthols and derivatives	137.3836964
1,3,6,8-Naphthalenetetrol|C04033	213.0169588	-1	[M+Na-2H]-	BCMKHWMDTMUUSI-UHFFFAOYSA-N	C10H8O4	C1=C2C=C(C=C(C2=C(C=C1O)O)O)O	Naphthols and derivatives	137.5239554
1,3,6,8-Naphthalenetetrol|C04033	237.0404588	-1	[M+HCOO]-	BCMKHWMDTMUUSI-UHFFFAOYSA-N	C10H8O4	C1=C2C=C(C=C(C2=C(C=C1O)O)O)O	Naphthols and derivatives	137.7598165
1-Palmitoylglycerol 3-phosphate|C04036	409.2360405	-1	[M-H]-	YNDYKPRNFWPPFU-UHFFFAOYSA-N	C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	1-acylglycerol-3-phosphates	200.698129
1-Palmitoylglycerol 3-phosphate|C04036	431.2180405	-1	[M+Na-2H]-	YNDYKPRNFWPPFU-UHFFFAOYSA-N	C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	1-acylglycerol-3-phosphates	202.5184888
1-Palmitoylglycerol 3-phosphate|C04036	455.2415405	-1	[M+HCOO]-	YNDYKPRNFWPPFU-UHFFFAOYSA-N	C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	1-acylglycerol-3-phosphates	204.6779936
1-Phospho-alpha-D-galacturonate|C04037	273.0016833	-1	[M-H]-	AIQDYKMWENWVQJ-DTEWXJGMSA-N	C6H11O10P	[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O	Glucuronic acid derivatives	146.9993395
1-Phospho-alpha-D-galacturonate|C04037	294.9836833	-1	[M+Na-2H]-	AIQDYKMWENWVQJ-DTEWXJGMSA-N	C6H11O10P	[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O	Glucuronic acid derivatives	147.1083106
1-Phospho-alpha-D-galacturonate|C04037	319.0071833	-1	[M+HCOO]-	AIQDYKMWENWVQJ-DTEWXJGMSA-N	C6H11O10P	[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O	Glucuronic acid derivatives	147.3260246
2,3-Dihydroxy-3-methylbutanoate|C04039	133.0506089	-1	[M-H]-	JTEYKUFKXGDTEU-UHFFFAOYSA-N	C5H10O4	CC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	125.7796791
2,3-Dihydroxy-3-methylbutanoate|C04039	155.0326089	-1	[M+Na-2H]-	JTEYKUFKXGDTEU-UHFFFAOYSA-N	C5H10O4	CC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	128.5906652
2,3-Dihydroxy-3-methylbutanoate|C04039	179.0561089	-1	[M+HCOO]-	JTEYKUFKXGDTEU-UHFFFAOYSA-N	C5H10O4	CC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	131.7149247
20alpha-Hydroxy-4-pregnen-3-one|C04042	315.2329305	-1	[M-H]-	RWBRUCCWZPSBFC-RXRZZTMXSA-N	C21H32O2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	186.9661586
20alpha-Hydroxy-4-pregnen-3-one|C04042	337.2149305	-1	[M+Na-2H]-	RWBRUCCWZPSBFC-RXRZZTMXSA-N	C21H32O2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	187.3914994
20alpha-Hydroxy-4-pregnen-3-one|C04042	361.2384305	-1	[M+HCOO]-	RWBRUCCWZPSBFC-RXRZZTMXSA-N	C21H32O2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	188.0041792
3,4-Dihydroxyphenylacetaldehyde|C04043	151.0400442	-1	[M-H]-	IADQVXRMSNIUEL-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CC=O)O)O	Phenylacetaldehydes	130.0273529
3,4-Dihydroxyphenylacetaldehyde|C04043	173.0220442	-1	[M+Na-2H]-	IADQVXRMSNIUEL-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CC=O)O)O	Phenylacetaldehydes	131.3154053
3,4-Dihydroxyphenylacetaldehyde|C04043	197.0455442	-1	[M+HCOO]-	IADQVXRMSNIUEL-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CC=O)O)O	Phenylacetaldehydes	132.7933189
3-(2,3-Dihydroxyphenyl)propanoate|C04044	181.0506089	-1	[M-H]-	QZDSXQJWBGMRLU-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C(=C1)O)O)CCC(=O)O	Phenylpropanoic acids	136.8750427
3-(2,3-Dihydroxyphenyl)propanoate|C04044	203.0326089	-1	[M+Na-2H]-	QZDSXQJWBGMRLU-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C(=C1)O)O)CCC(=O)O	Phenylpropanoic acids	137.6658657
3-(2,3-Dihydroxyphenyl)propanoate|C04044	227.0561089	-1	[M+HCOO]-	QZDSXQJWBGMRLU-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C(=C1)O)O)CCC(=O)O	Phenylpropanoic acids	138.6128619
3-(3,4-Dihydroxyphenyl)pyruvate|C04045	195.0298734	-1	[M-H]-	LQQFFJFGLSKYIR-UHFFFAOYSA-N	C9H8O5	C1=CC(=C(C=C1CC(=O)C(=O)O)O)O	Phenylpyruvic acid derivatives	138.9132146
3-(3,4-Dihydroxyphenyl)pyruvate|C04045	217.0118734	-1	[M+Na-2H]-	LQQFFJFGLSKYIR-UHFFFAOYSA-N	C9H8O5	C1=CC(=C(C=C1CC(=O)C(=O)O)O)O	Phenylpyruvic acid derivatives	139.441665
3-(3,4-Dihydroxyphenyl)pyruvate|C04045	241.0353734	-1	[M+HCOO]-	LQQFFJFGLSKYIR-UHFFFAOYSA-N	C9H8O5	C1=CC(=C(C=C1CC(=O)C(=O)O)O)O	Phenylpyruvic acid derivatives	140.1056766
3-Hydroxy-2-methylpropanoyl-CoA|C04047	852.1446887	-1	[M-H]-	WWEOGFZEFHPUAM-MIZDRFBCSA-N	C25H42N7O18P3S	CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	254.9372645
3-Hydroxy-2-methylpropanoyl-CoA|C04047	874.1266887	-1	[M+Na-2H]-	WWEOGFZEFHPUAM-MIZDRFBCSA-N	C25H42N7O18P3S	CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	259.1195371
3-Hydroxy-2-methylpropanoyl-CoA|C04047	898.1501887	-1	[M+HCOO]-	WWEOGFZEFHPUAM-MIZDRFBCSA-N	C25H42N7O18P3S	CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	263.7603888
4-Hydroxy-4-methyl-2-oxoadipate|C04049	189.0404381	-1	[M-H]-	VSMPEEWSBJTSLD-UHFFFAOYSA-N	C7H10O6	CC(CC(=O)C(=O)O)(CC(=O)O)O	Medium-chain keto acids and derivatives	136.5361012
4-Hydroxy-4-methyl-2-oxoadipate|C04049	211.0224381	-1	[M+Na-2H]-	VSMPEEWSBJTSLD-UHFFFAOYSA-N	C7H10O6	CC(CC(=O)C(=O)O)(CC(=O)O)O	Medium-chain keto acids and derivatives	137.7839894
4-Hydroxy-4-methyl-2-oxoadipate|C04049	235.0459381	-1	[M+HCOO]-	VSMPEEWSBJTSLD-UHFFFAOYSA-N	C7H10O6	CC(CC(=O)C(=O)O)(CC(=O)O)O	Medium-chain keto acids and derivatives	139.2264911
4-Hydroxyaminoquinoline N-oxide|C04050	175.0512776	-1	[M-H]-	KCGKBOFRVKLKOO-CSKARUKUSA-N	C9H8N2O2	C1=CC=C2C(=C1)/C(=N/O)/C=CN2O	Hydroquinolines	134.0013516
4-Hydroxyaminoquinoline N-oxide|C04050	197.0332776	-1	[M+Na-2H]-	KCGKBOFRVKLKOO-CSKARUKUSA-N	C9H8N2O2	C1=CC=C2C(=C1)/C(=N/O)/C=CN2O	Hydroquinolines	134.2864881
4-Hydroxyaminoquinoline N-oxide|C04050	221.0567776	-1	[M+HCOO]-	KCGKBOFRVKLKOO-CSKARUKUSA-N	C9H8N2O2	C1=CC=C2C(=C1)/C(=N/O)/C=CN2O	Hydroquinolines	134.6791236
5-Amino-4-imidazolecarboxyamide|C04051	125.0468609	-1	[M-H]-	DVNYTAVYBRSTGK-UHFFFAOYSA-N	C4H6N4O	C1=NC(=C(N1)C(=O)N)N	Aminoimidazoles	119.7510006
5-Amino-4-imidazolecarboxyamide|C04051	147.0288609	-1	[M+Na-2H]-	DVNYTAVYBRSTGK-UHFFFAOYSA-N	C4H6N4O	C1=NC(=C(N1)C(=O)N)N	Aminoimidazoles	121.8783385
5-Amino-4-imidazolecarboxyamide|C04051	171.0523609	-1	[M+HCOO]-	DVNYTAVYBRSTGK-UHFFFAOYSA-N	C4H6N4O	C1=NC(=C(N1)C(=O)N)N	Aminoimidazoles	124.2519955
5-Carboxy-2-oxohept-3-enedioate|C04052	215.0197027	-1	[M-H]-	WHGVLEMQINVDLH-UPHRSURJSA-N	C8H8O7	C(C(/C=C\C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	140.3862651
5-Carboxy-2-oxohept-3-enedioate|C04052	237.0017027	-1	[M+Na-2H]-	WHGVLEMQINVDLH-UPHRSURJSA-N	C8H8O7	C(C(/C=C\C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	141.0597381
5-Carboxy-2-oxohept-3-enedioate|C04052	261.0252027	-1	[M+HCOO]-	WHGVLEMQINVDLH-UPHRSURJSA-N	C8H8O7	C(C(/C=C\C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	141.8846221
5-Dehydro-4-deoxy-D-glucuronate|C04053	175.024788	-1	[M-H]-	IMUGYKFHMJLTOU-UCORVYFPSA-N	C6H8O6	C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	130.6949398
5-Dehydro-4-deoxy-D-glucuronate|C04053	197.006788	-1	[M+Na-2H]-	IMUGYKFHMJLTOU-UCORVYFPSA-N	C6H8O6	C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	132.0622936
5-Dehydro-4-deoxy-D-glucuronate|C04053	221.030288	-1	[M+HCOO]-	IMUGYKFHMJLTOU-UCORVYFPSA-N	C6H8O6	C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	133.6288621
Rumenic acid|C04056	279.2329305	-1	[M-H]-	JBYXPOFIGCOSSB-GOJKSUSPSA-N	C18H32O2	CCCCCC/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	178.4154925
Rumenic acid|C04056	301.2149305	-1	[M+Na-2H]-	JBYXPOFIGCOSSB-GOJKSUSPSA-N	C18H32O2	CCCCCC/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	179.9791872
Rumenic acid|C04056	325.2384305	-1	[M+HCOO]-	JBYXPOFIGCOSSB-GOJKSUSPSA-N	C18H32O2	CCCCCC/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	181.845374
Bis(5'-adenosyl) pentaphosphate|C04058	915.0072959	-1	[M-H]-	OIMACDRJUANHTJ-XPWFQUROSA-N	C20H29N10O22P5	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	(5'->5')-dinucleotides	252.6397844
Bis(5'-adenosyl) pentaphosphate|C04058	936.9892959	-1	[M+Na-2H]-	OIMACDRJUANHTJ-XPWFQUROSA-N	C20H29N10O22P5	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	(5'->5')-dinucleotides	255.8981579
Bis(5'-adenosyl) pentaphosphate|C04058	961.0127959	-1	[M+HCOO]-	OIMACDRJUANHTJ-XPWFQUROSA-N	C20H29N10O22P5	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	(5'->5')-dinucleotides	259.5377982
D-myo-Inositol 1,3-bisphosphate|C04062	338.9887493	-1	[M-H]-	PUVHMWJJTITUGO-WJPCITMWSA-N	C6H14O12P2	[C@H]1([C@H](C([C@H]([C@@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O	Inositol phosphates	157.6074643
D-myo-Inositol 1,3-bisphosphate|C04062	360.9707493	-1	[M+Na-2H]-	PUVHMWJJTITUGO-WJPCITMWSA-N	C6H14O12P2	[C@H]1([C@H](C([C@H]([C@@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O	Inositol phosphates	157.5529712
D-myo-Inositol 1,3-bisphosphate|C04062	384.9942493	-1	[M+HCOO]-	PUVHMWJJTITUGO-WJPCITMWSA-N	C6H14O12P2	[C@H]1([C@H](C([C@H]([C@@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O	Inositol phosphates	157.6024962
D-myo-Inositol 3,4-bisphosphate|C04063	338.9887493	-1	[M-H]-	MCKAJXMRULSUKI-CNWJWELYSA-N	C6H14O12P2	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O	Inositol phosphates	156.654974
D-myo-Inositol 3,4-bisphosphate|C04063	360.9707493	-1	[M+Na-2H]-	MCKAJXMRULSUKI-CNWJWELYSA-N	C6H14O12P2	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O	Inositol phosphates	156.5843372
D-myo-Inositol 3,4-bisphosphate|C04063	384.9942493	-1	[M+HCOO]-	MCKAJXMRULSUKI-CNWJWELYSA-N	C6H14O12P2	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O	Inositol phosphates	156.6151522
Diethyl 2-methyl-3-oxosuccinate|C04067	201.0768237	-1	[M-H]-	OQOCQBJWOCRPQY-UHFFFAOYSA-N	C9H14O5	CCOC(=O)C(C)C(=O)C(=O)OCC	Beta-keto acids and derivatives	146.0044967
Diethyl 2-methyl-3-oxosuccinate|C04067	223.0588237	-1	[M+Na-2H]-	OQOCQBJWOCRPQY-UHFFFAOYSA-N	C9H14O5	CCOC(=O)C(C)C(=O)C(=O)OCC	Beta-keto acids and derivatives	147.274099
Diethyl 2-methyl-3-oxosuccinate|C04067	247.0823237	-1	[M+HCOO]-	OQOCQBJWOCRPQY-UHFFFAOYSA-N	C9H14O5	CCOC(=O)C(C)C(=O)C(=O)OCC	Beta-keto acids and derivatives	148.7462848
Flavonol 3-O-D-xylosylglucoside|C04068	531.1507766	-1	[M-H]-	QBUWNMMELNULIT-UBXNXWJWSA-N	C26H28O12	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)O)O)O)O)O)O	Flavonoid-3-O-glycosides	214.7585446
Flavonol 3-O-D-xylosylglucoside|C04068	553.1327766	-1	[M+Na-2H]-	QBUWNMMELNULIT-UBXNXWJWSA-N	C26H28O12	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)O)O)O)O)O)O	Flavonoid-3-O-glycosides	216.1366454
Flavonol 3-O-D-xylosylglucoside|C04068	577.1562766	-1	[M+HCOO]-	QBUWNMMELNULIT-UBXNXWJWSA-N	C26H28O12	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)O)O)O)O)O)O	Flavonoid-3-O-glycosides	217.8014819
Flavonol 3-O-D-xylosylglycoside|C04069	531.1507766	-1	[M-H]-	KSXCVPLBQGWZKZ-PTMRMJEWSA-N	C26H28O12	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C([C@H](O[C@H]2OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)CO)O)O)O)O)O	NA	215.3881787
Flavonol 3-O-D-xylosylglycoside|C04069	553.1327766	-1	[M+Na-2H]-	KSXCVPLBQGWZKZ-PTMRMJEWSA-N	C26H28O12	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C([C@H](O[C@H]2OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)CO)O)O)O)O)O	NA	216.6646037
Flavonol 3-O-D-xylosylglycoside|C04069	577.1562766	-1	[M+HCOO]-	KSXCVPLBQGWZKZ-PTMRMJEWSA-N	C26H28O12	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C([C@H](O[C@H]2OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)CO)O)O)O)O)O	NA	218.2179542
Gibberellin 2-O-beta-D-glucoside|C04070	507.1871621	-1	[M-H]-	WUTOEZVIPGBMEA-OQFKCVJCSA-N	C25H32O11	CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O	Diterpene glycosides	208.4850613
Gibberellin 2-O-beta-D-glucoside|C04070	529.1691621	-1	[M+Na-2H]-	WUTOEZVIPGBMEA-OQFKCVJCSA-N	C25H32O11	CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O	Diterpene glycosides	209.4223965
Gibberellin 2-O-beta-D-glucoside|C04070	553.1926621	-1	[M+HCOO]-	WUTOEZVIPGBMEA-OQFKCVJCSA-N	C25H32O11	CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O	Diterpene glycosides	210.6023067
Guanidinoethyl methyl phosphate|C04071	196.0492426	-1	[M-H]-	PTALSLHNZQRENZ-UHFFFAOYSA-N	C4H12N3O4P	COP(=O)(O)OCCN=C(N)N	Dialkyl phosphates	139.1270496
Guanidinoethyl methyl phosphate|C04071	218.0312426	-1	[M+Na-2H]-	PTALSLHNZQRENZ-UHFFFAOYSA-N	C4H12N3O4P	COP(=O)(O)OCCN=C(N)N	Dialkyl phosphates	140.9357254
Guanidinoethyl methyl phosphate|C04071	242.0547426	-1	[M+HCOO]-	PTALSLHNZQRENZ-UHFFFAOYSA-N	C4H12N3O4P	COP(=O)(O)OCCN=C(N)N	Dialkyl phosphates	142.9808221
Isoflavone 7-O-beta-D-glucoside|C04074	399.1085178	-1	[M-H]-	CHVBPFQVSIWBOU-QNDFHXLGSA-N	C21H20O8	C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	192.2860114
Isoflavone 7-O-beta-D-glucoside|C04074	421.0905178	-1	[M+Na-2H]-	CHVBPFQVSIWBOU-QNDFHXLGSA-N	C21H20O8	C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	192.354308
Isoflavone 7-O-beta-D-glucoside|C04074	445.1140178	-1	[M+HCOO]-	CHVBPFQVSIWBOU-QNDFHXLGSA-N	C21H20O8	C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	192.5820074
2-Amino-4-chloro-4-pentenoic acid|C04075	148.0170562	-1	[M-H]-	WLZNZXQYFWOBGU-BYPYZUCNSA-N	C5H8ClNO2	C=C(C[C@@H](C(=O)O)N)Cl	L-alpha-amino acids	129.5155705
2-Amino-4-chloro-4-pentenoic acid|C04075	169.9990562	-1	[M+Na-2H]-	WLZNZXQYFWOBGU-BYPYZUCNSA-N	C5H8ClNO2	C=C(C[C@@H](C(=O)O)N)Cl	L-alpha-amino acids	132.2621629
2-Amino-4-chloro-4-pentenoic acid|C04075	194.0225562	-1	[M+HCOO]-	WLZNZXQYFWOBGU-BYPYZUCNSA-N	C5H8ClNO2	C=C(C[C@@H](C(=O)O)N)Cl	L-alpha-amino acids	135.3192652
L-2-Aminoadipate 6-semialdehyde|C04076	144.0665933	-1	[M-H]-	GFXYTQPNNXGICT-YFKPBYRVSA-N	C6H11NO3	C(CC=O)C[C@@H](C(=O)O)N	Alpha amino acids	129.1036329
L-2-Aminoadipate 6-semialdehyde|C04076	166.0485933	-1	[M+Na-2H]-	GFXYTQPNNXGICT-YFKPBYRVSA-N	C6H11NO3	C(CC=O)C[C@@H](C(=O)O)N	Alpha amino acids	131.262269
L-2-Aminoadipate 6-semialdehyde|C04076	190.0720933	-1	[M+HCOO]-	GFXYTQPNNXGICT-YFKPBYRVSA-N	C6H11NO3	C(CC=O)C[C@@H](C(=O)O)N	Alpha amino acids	133.6872719
Methylmethionine sulfonium salt|C04078	198.0360775	-1	[M-H]-	MYGVPKMVGSXPCQ-JEDNCBNOSA-N	C6H14ClNO2S	C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]	Methionine and derivatives	146.9351846
Methylmethionine sulfonium salt|C04078	220.0180775	-1	[M+Na-2H]-	MYGVPKMVGSXPCQ-JEDNCBNOSA-N	C6H14ClNO2S	C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]	Methionine and derivatives	149.5121189
Methylmethionine sulfonium salt|C04078	244.0415775	-1	[M+HCOO]-	MYGVPKMVGSXPCQ-JEDNCBNOSA-N	C6H14ClNO2S	C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]	Methionine and derivatives	152.3978118
N-((R)-Pantothenoyl)-L-cysteine|C04079	321.1125576	-1	[M-H]-	QSYCTARXWYLMOF-CBAPKCEASA-N	C12H22N2O6S	CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O	Hybrid peptides	171.622093
N-((R)-Pantothenoyl)-L-cysteine|C04079	343.0945576	-1	[M+Na-2H]-	QSYCTARXWYLMOF-CBAPKCEASA-N	C12H22N2O6S	CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O	Hybrid peptides	172.4674083
N-((R)-Pantothenoyl)-L-cysteine|C04079	367.1180576	-1	[M+HCOO]-	QSYCTARXWYLMOF-CBAPKCEASA-N	C12H22N2O6S	CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O	Hybrid peptides	173.5097029
N-Hydroxy-4-acetylaminobiphenyl|C04081	226.0873288	-1	[M-H]-	UNHSJQXRZCIATF-UHFFFAOYSA-N	C14H13NO2	CC(=O)N(C1=CC=C(C=C1)C2=CC=CC=C2)O	Biphenyls and derivatives	155.0733339
N-Hydroxy-4-acetylaminobiphenyl|C04081	248.0693288	-1	[M+Na-2H]-	UNHSJQXRZCIATF-UHFFFAOYSA-N	C14H13NO2	CC(=O)N(C1=CC=C(C=C1)C2=CC=CC=C2)O	Biphenyls and derivatives	154.95454
N-Hydroxy-4-acetylaminobiphenyl|C04081	272.0928288	-1	[M+HCOO]-	UNHSJQXRZCIATF-UHFFFAOYSA-N	C14H13NO2	CC(=O)N(C1=CC=C(C=C1)C2=CC=CC=C2)O	Biphenyls and derivatives	154.9324134
N6-(Delta2-Isopentenyl)-adenine|C04083	202.1097955	-1	[M-H]-	HYVABZIGRDEKCD-UHFFFAOYSA-N	C10H13N5	CC(=CCNC1=NC=NC2=C1NC=N2)C	6-alkylaminopurines	148.2486578
N6-(Delta2-Isopentenyl)-adenine|C04083	224.0917955	-1	[M+Na-2H]-	HYVABZIGRDEKCD-UHFFFAOYSA-N	C10H13N5	CC(=CCNC1=NC=NC2=C1NC=N2)C	6-alkylaminopurines	148.5501862
N6-(Delta2-Isopentenyl)-adenine|C04083	248.1152955	-1	[M+HCOO]-	HYVABZIGRDEKCD-UHFFFAOYSA-N	C10H13N5	CC(=CCNC1=NC=NC2=C1NC=N2)C	6-alkylaminopurines	148.9683154
Pregna-4,9(11)-diene-3,20-dione|C04084	311.2016304	-1	[M-H]-	LCXMRSLFWMMCAS-GAYSYORFSA-N	C21H28O2	CC(=O)C1CCC2[C@@]1(CC=C3C2CCC4=CC(=O)CC[C@@]43C)C	20-oxosteroids	186.7301695
Pregna-4,9(11)-diene-3,20-dione|C04084	333.1836304	-1	[M+Na-2H]-	LCXMRSLFWMMCAS-GAYSYORFSA-N	C21H28O2	CC(=O)C1CCC2[C@@]1(CC=C3C2CCC4=CC(=O)CC[C@@]43C)C	20-oxosteroids	186.9101684
Pregna-4,9(11)-diene-3,20-dione|C04084	357.2071304	-1	[M+HCOO]-	LCXMRSLFWMMCAS-GAYSYORFSA-N	C21H28O2	CC(=O)C1CCC2[C@@]1(CC=C3C2CCC4=CC(=O)CC[C@@]43C)C	20-oxosteroids	187.25237
UDP-4-dehydro-6-deoxy-D-glucose|C04089	547.0371561	-1	[M-H]-	DDWGQQADOIMFOI-JPHISPRKSA-N	C15H22N2O16P2	C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O	Pyrimidine nucleotide sugars	204.7328051
UDP-4-dehydro-6-deoxy-D-glucose|C04089	569.0191561	-1	[M+Na-2H]-	DDWGQQADOIMFOI-JPHISPRKSA-N	C15H22N2O16P2	C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O	Pyrimidine nucleotide sugars	205.6408957
UDP-4-dehydro-6-deoxy-D-glucose|C04089	593.0426561	-1	[M+HCOO]-	DDWGQQADOIMFOI-JPHISPRKSA-N	C15H22N2O16P2	C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O	Pyrimidine nucleotide sugars	206.7818572
cis-1,2-Dihydrobenzene-1,2-diol|C04091	111.0451296	-1	[M-H]-	YDRSQRPHLBEPTP-OLQVQODUSA-N	C6H8O2	C1=C[C@H]([C@H](C=C1)O)O	1,2-diols	120.7360482
cis-1,2-Dihydrobenzene-1,2-diol|C04091	133.0271296	-1	[M+Na-2H]-	YDRSQRPHLBEPTP-OLQVQODUSA-N	C6H8O2	C1=C[C@H]([C@H](C=C1)O)O	1,2-diols	123.3269033
cis-1,2-Dihydrobenzene-1,2-diol|C04091	157.0506296	-1	[M+HCOO]-	YDRSQRPHLBEPTP-OLQVQODUSA-N	C6H8O2	C1=C[C@H]([C@H](C=C1)O)O	1,2-diols	126.2068236
Delta1-Piperideine-2-carboxylate|C04092	126.0560286	-1	[M-H]-	GEJXSVNGWOSZPC-UHFFFAOYSA-N	C6H9NO2	C1CCN=C(C1)C(=O)O	Tetrahydropyridines	124.7153971
Delta1-Piperideine-2-carboxylate|C04092	148.0380286	-1	[M+Na-2H]-	GEJXSVNGWOSZPC-UHFFFAOYSA-N	C6H9NO2	C1CCN=C(C1)C(=O)O	Tetrahydropyridines	126.7554585
Delta1-Piperideine-2-carboxylate|C04092	172.0615286	-1	[M+HCOO]-	GEJXSVNGWOSZPC-UHFFFAOYSA-N	C6H9NO2	C1CCN=C(C1)C(=O)O	Tetrahydropyridines	129.0450565
1-Linoleoylglycerophosphocholine|C04100	519.333015	-1	[M-H]-	SPJFYYJXNPEZDW-UTJQPWESSA-O	C26H51NO7P	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	228.4839724
1-Linoleoylglycerophosphocholine|C04100	541.315015	-1	[M+Na-2H]-	SPJFYYJXNPEZDW-UTJQPWESSA-O	C26H51NO7P	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	231.7954178
1-Linoleoylglycerophosphocholine|C04100	565.338515	-1	[M+HCOO]-	SPJFYYJXNPEZDW-UTJQPWESSA-O	C26H51NO7P	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	235.5222946
1-O,6-O-Digalloyl-beta-D-glucose|C04101	483.0780055	-1	[M-H]-	LYGRISUQIZNHGM-IVABAYMNSA-N	C20H20O14	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O	Tannins	199.3291996
1-O,6-O-Digalloyl-beta-D-glucose|C04101	505.0600055	-1	[M+Na-2H]-	LYGRISUQIZNHGM-IVABAYMNSA-N	C20H20O14	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O	Tannins	199.9213549
1-O,6-O-Digalloyl-beta-D-glucose|C04101	529.0835055	-1	[M+HCOO]-	LYGRISUQIZNHGM-IVABAYMNSA-N	C20H20O14	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O	Tannins	200.716535
1-Palmitoylglycerophosphocholine|C04102	495.333015	-1	[M-H]-	ASWBNKHCZGQVJV-UHFFFAOYSA-O	C24H51NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	227.538691
1-Palmitoylglycerophosphocholine|C04102	517.315015	-1	[M+Na-2H]-	ASWBNKHCZGQVJV-UHFFFAOYSA-O	C24H51NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	230.0746875
1-Palmitoylglycerophosphocholine|C04102	541.338515	-1	[M+HCOO]-	ASWBNKHCZGQVJV-UHFFFAOYSA-O	C24H51NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	232.9602607
13-beta-D-Glucosyloxydocosanoate|C04103	517.3745691	-1	[M-H]-	MVSYTBQOJXSHFZ-SFOFOFCKSA-N	C28H54O8	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Very long-chain fatty acids	227.0982324
13-beta-D-Glucosyloxydocosanoate|C04103	539.3565691	-1	[M+Na-2H]-	MVSYTBQOJXSHFZ-SFOFOFCKSA-N	C28H54O8	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Very long-chain fatty acids	229.7344529
13-beta-D-Glucosyloxydocosanoate|C04103	563.3800691	-1	[M+HCOO]-	MVSYTBQOJXSHFZ-SFOFOFCKSA-N	C28H54O8	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Very long-chain fatty acids	232.7943054
2,3-Dihydroxy-3-methylpentanoate|C04104	147.066259	-1	[M-H]-	PDGXJDXVGMHUIR-UHFFFAOYSA-N	C6H12O4	CCC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	129.3375142
2,3-Dihydroxy-3-methylpentanoate|C04104	169.048259	-1	[M+Na-2H]-	PDGXJDXVGMHUIR-UHFFFAOYSA-N	C6H12O4	CCC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	131.6687037
2,3-Dihydroxy-3-methylpentanoate|C04104	193.071759	-1	[M+HCOO]-	PDGXJDXVGMHUIR-UHFFFAOYSA-N	C6H12O4	CCC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	134.278686
2,5-Dihydro-5-oxofuran-2-acetate|C04105	141.0193087	-1	[M-H]-	HPEKPJGPWNSAAV-UHFFFAOYSA-N	C6H6O4	C1=CC(=O)OC1CC(=O)O	Butenolides	125.5087928
2,5-Dihydro-5-oxofuran-2-acetate|C04105	163.0013087	-1	[M+Na-2H]-	HPEKPJGPWNSAAV-UHFFFAOYSA-N	C6H6O4	C1=CC(=O)OC1CC(=O)O	Butenolides	127.1009701
2,5-Dihydro-5-oxofuran-2-acetate|C04105	187.0248087	-1	[M+HCOO]-	HPEKPJGPWNSAAV-UHFFFAOYSA-N	C6H6O4	C1=CC(=O)OC1CC(=O)O	Butenolides	128.9041876
2-(Hydroxymethyl)-4-oxobutanoate|C04106	131.0349588	-1	[M-H]-	QZXWGGGNYORFOK-UHFFFAOYSA-N	C5H8O4	C(C=O)C(CO)C(=O)O	Hydroxy fatty acids	124.6831139
2-(Hydroxymethyl)-4-oxobutanoate|C04106	153.0169588	-1	[M+Na-2H]-	QZXWGGGNYORFOK-UHFFFAOYSA-N	C5H8O4	C(C=O)C(CO)C(=O)O	Hydroxy fatty acids	127.3590034
2-(Hydroxymethyl)-4-oxobutanoate|C04106	177.0404588	-1	[M+HCOO]-	QZXWGGGNYORFOK-UHFFFAOYSA-N	C5H8O4	C(C=O)C(CO)C(=O)O	Hydroxy fatty acids	130.3348005
20-Hydroxy-3-oxopregn-4-en-21-al|C04108	329.2121951	-1	[M-H]-	HIXLXYQKUSOMDM-FYGMKCHKSA-N	C21H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(C=O)O)CCC4=CC(=O)CC[C@]34C	Gluco/mineralocorticoids, progestogins and derivatives	187.7751335
20-Hydroxy-3-oxopregn-4-en-21-al|C04108	351.1941951	-1	[M+Na-2H]-	HIXLXYQKUSOMDM-FYGMKCHKSA-N	C21H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(C=O)O)CCC4=CC(=O)CC[C@]34C	Gluco/mineralocorticoids, progestogins and derivatives	188.1440799
20-Hydroxy-3-oxopregn-4-en-21-al|C04108	375.2176951	-1	[M+HCOO]-	HIXLXYQKUSOMDM-FYGMKCHKSA-N	C21H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(C=O)O)CCC4=CC(=O)CC[C@]34C	Gluco/mineralocorticoids, progestogins and derivatives	188.6967991
Gossypetin|C04109	317.0302674	-1	[M-H]-	YRRAGUMVDQQZIY-UHFFFAOYSA-N	C15H10O8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O	Flavonols	168.4804758
Gossypetin|C04109	339.0122674	-1	[M+Na-2H]-	YRRAGUMVDQQZIY-UHFFFAOYSA-N	C15H10O8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O	Flavonols	167.7958217
Gossypetin|C04109	363.0357674	-1	[M+HCOO]-	YRRAGUMVDQQZIY-UHFFFAOYSA-N	C15H10O8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O	Flavonols	167.1807484
3,5-Dihydroxy-1,4-naphthoquinone|C04110	189.0193087	-1	[M-H]-	IIHDTJRXBMXFDL-UHFFFAOYSA-N	C10H6O4	C1=CC2=C(C(=C1)O)C(=O)C(=O)C=C2O	Naphthoquinones	136.9863622
3,5-Dihydroxy-1,4-naphthoquinone|C04110	211.0013087	-1	[M+Na-2H]-	IIHDTJRXBMXFDL-UHFFFAOYSA-N	C10H6O4	C1=CC2=C(C(=C1)O)C(=O)C(=O)C=C2O	Naphthoquinones	137.113398
3,5-Dihydroxy-1,4-naphthoquinone|C04110	235.0248087	-1	[M+HCOO]-	IIHDTJRXBMXFDL-UHFFFAOYSA-N	C10H6O4	C1=CC2=C(C(=C1)O)C(=O)C(=O)C=C2O	Naphthoquinones	137.3335533
3-(Phosphoacetylamido)-L-alanine|C04111	241.0230874	-1	[M-H]-	JSJJKZQTMZKNCS-VKHMYHEASA-N	C5H11N2O7P	C([C@@H](C(=O)O)N)NC(=O)COP(=O)(O)O	L-alpha-amino acids	144.4923428
3-(Phosphoacetylamido)-L-alanine|C04111	263.0050874	-1	[M+Na-2H]-	JSJJKZQTMZKNCS-VKHMYHEASA-N	C5H11N2O7P	C([C@@H](C(=O)O)N)NC(=O)COP(=O)(O)O	L-alpha-amino acids	145.3017816
3-(Phosphoacetylamido)-L-alanine|C04111	287.0285874	-1	[M+HCOO]-	JSJJKZQTMZKNCS-VKHMYHEASA-N	C5H11N2O7P	C([C@@H](C(=O)O)N)NC(=O)COP(=O)(O)O	L-alpha-amino acids	146.2697279
3-Methyl-cis,cis-hexadienedioate|C04112	155.0349588	-1	[M-H]-	LEQDZBVDPGNGMH-LDIADDGTSA-N	C7H8O4	C/C(=C/C(=O)O)/C=C\C(=O)O	Medium-chain fatty acids	130.215669
3-Methyl-cis,cis-hexadienedioate|C04112	177.0169588	-1	[M+Na-2H]-	LEQDZBVDPGNGMH-LDIADDGTSA-N	C7H8O4	C/C(=C/C(=O)O)/C=C\C(=O)O	Medium-chain fatty acids	132.0069246
3-Methyl-cis,cis-hexadienedioate|C04112	201.0404588	-1	[M+HCOO]-	LEQDZBVDPGNGMH-LDIADDGTSA-N	C7H8O4	C/C(=C/C(=O)O)/C=C\C(=O)O	Medium-chain fatty acids	134.0328201
(E)-4-(Trimethylammonio)but-2-enoate|C04114	142.0873288	-1	[M-H]-	GUYHPGUANSLONG-SNAWJCMRSA-N	C7H13NO2	C[N+](C)(C)C/C=C/C(=O)[O-]	Straight chain fatty acids	140.7364096
(E)-4-(Trimethylammonio)but-2-enoate|C04114	164.0693288	-1	[M+Na-2H]-	GUYHPGUANSLONG-SNAWJCMRSA-N	C7H13NO2	C[N+](C)(C)C/C=C/C(=O)[O-]	Straight chain fatty acids	142.6936513
(E)-4-(Trimethylammonio)but-2-enoate|C04114	188.0928288	-1	[M+HCOO]-	GUYHPGUANSLONG-SNAWJCMRSA-N	C7H13NO2	C[N+](C)(C)C/C=C/C(=O)[O-]	Straight chain fatty acids	144.8822678
4-Carboxy-4-hydroxy-2-oxoadipate|C04115	219.0146173	-1	[M-H]-	RQMCNDRMPZBEOD-UHFFFAOYSA-N	C7H8O8	C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	138.6741026
4-Carboxy-4-hydroxy-2-oxoadipate|C04115	240.9966173	-1	[M+Na-2H]-	RQMCNDRMPZBEOD-UHFFFAOYSA-N	C7H8O8	C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	139.3168196
4-Carboxy-4-hydroxy-2-oxoadipate|C04115	265.0201173	-1	[M+HCOO]-	RQMCNDRMPZBEOD-UHFFFAOYSA-N	C7H8O8	C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	140.1042539
Isocorypalmine|C04118	340.1554084	-1	[M-H]-	KDFKJOFJHSVROC-INIZCTEOSA-N	C20H23NO4	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC	Protoberberine alkaloids and derivatives	188.8352764
Isocorypalmine|C04118	362.1374084	-1	[M+Na-2H]-	KDFKJOFJHSVROC-INIZCTEOSA-N	C20H23NO4	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC	Protoberberine alkaloids and derivatives	188.6854126
Isocorypalmine|C04118	386.1609084	-1	[M+HCOO]-	KDFKJOFJHSVROC-INIZCTEOSA-N	C20H23NO4	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC	Protoberberine alkaloids and derivatives	188.66869
CMP-3-deoxy-D-manno-octulosonate|C04121	542.102854	-1	[M-H]-	YWWJKULNWGRYAS-UOVSKDHASA-N	C17H26N3O15P	C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O	Pyrimidine nucleotide sugars	210.9506851
CMP-3-deoxy-D-manno-octulosonate|C04121	564.084854	-1	[M+Na-2H]-	YWWJKULNWGRYAS-UOVSKDHASA-N	C17H26N3O15P	C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O	Pyrimidine nucleotide sugars	211.8363232
CMP-3-deoxy-D-manno-octulosonate|C04121	588.108354	-1	[M+HCOO]-	YWWJKULNWGRYAS-UOVSKDHASA-N	C17H26N3O15P	C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O	Pyrimidine nucleotide sugars	212.9605974
D-1-Aminopropan-2-ol O-phosphate|C04122	154.0274445	-1	[M-H]-	YBOLZUJJGUZUDC-GSVOUGTGSA-N	C3H10NO4P	C[C@H](CN)OP(=O)(O)O	Phosphoethanolamines	129.4531382
D-1-Aminopropan-2-ol O-phosphate|C04122	176.0094445	-1	[M+Na-2H]-	YBOLZUJJGUZUDC-GSVOUGTGSA-N	C3H10NO4P	C[C@H](CN)OP(=O)(O)O	Phosphoethanolamines	132.2886404
D-1-Aminopropan-2-ol O-phosphate|C04122	200.0329445	-1	[M+HCOO]-	YBOLZUJJGUZUDC-GSVOUGTGSA-N	C3H10NO4P	C[C@H](CN)OP(=O)(O)O	Phosphoethanolamines	135.4390375
Methyl 2-diazoacetamidohexanoate|C04130	213.1118665	-1	[M-H]-	RTAWYPPHIMOINL-UHFFFAOYSA-O	C9H16N3O3	CCCCC(C(=O)OC)(NC(=O)C)[N+]#N	NA	147.7817586
Methyl 2-diazoacetamidohexanoate|C04130	235.0938665	-1	[M+Na-2H]-	RTAWYPPHIMOINL-UHFFFAOYSA-O	C9H16N3O3	CCCCC(C(=O)OC)(NC(=O)C)[N+]#N	NA	148.6692921
Methyl 2-diazoacetamidohexanoate|C04130	259.1173665	-1	[M+HCOO]-	RTAWYPPHIMOINL-UHFFFAOYSA-O	C9H16N3O3	CCCCC(C(=O)OC)(NC(=O)C)[N+]#N	NA	149.7317602
N-Acetyl-D-glucosamine 6-sulfate|C04132	300.0394522	-1	[M-H]-	WJFVEEAIYIOATH-FMDGEEDCSA-N	C8H15NO9S	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O	Acylaminosugars	159.2191872
N-Acetyl-D-glucosamine 6-sulfate|C04132	322.0214522	-1	[M+Na-2H]-	WJFVEEAIYIOATH-FMDGEEDCSA-N	C8H15NO9S	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O	Acylaminosugars	159.3192826
N-Acetyl-D-glucosamine 6-sulfate|C04132	346.0449522	-1	[M+HCOO]-	WJFVEEAIYIOATH-FMDGEEDCSA-N	C8H15NO9S	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O	Acylaminosugars	159.540787
N-Acetyl-L-glutamate 5-phosphate|C04133	268.0227531	-1	[M-H]-	FCVIHFVSXHOPSW-YFKPBYRVSA-N	C7H12NO8P	CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O	Glutamic acid and derivatives	151.3045394
N-Acetyl-L-glutamate 5-phosphate|C04133	290.0047531	-1	[M+Na-2H]-	FCVIHFVSXHOPSW-YFKPBYRVSA-N	C7H12NO8P	CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O	Glutamic acid and derivatives	151.8751159
N-Acetyl-L-glutamate 5-phosphate|C04133	314.0282531	-1	[M+HCOO]-	FCVIHFVSXHOPSW-YFKPBYRVSA-N	C7H12NO8P	CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O	Glutamic acid and derivatives	152.5963088
D-Octopine|C04137	245.1255052	-1	[M-H]-	IMXSCCDUAFEIOE-GDVGLLTNSA-N	C9H18N4O4	CC(C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O	Arginine and derivatives	155.2380382
D-Octopine|C04137	267.1075052	-1	[M+Na-2H]-	IMXSCCDUAFEIOE-GDVGLLTNSA-N	C9H18N4O4	CC(C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O	Arginine and derivatives	155.9130741
D-Octopine|C04137	291.1310052	-1	[M+HCOO]-	IMXSCCDUAFEIOE-GDVGLLTNSA-N	C9H18N4O4	CC(C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O	Arginine and derivatives	156.7521493
N(alpha)-gamma-L-Glutamylhistamine|C04138	239.1149405	-1	[M-H]-	BGNAGOFSEBNIJN-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	155.6119817
N(alpha)-gamma-L-Glutamylhistamine|C04138	261.0969405	-1	[M+Na-2H]-	BGNAGOFSEBNIJN-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	155.8762364
N(alpha)-gamma-L-Glutamylhistamine|C04138	285.1204405	-1	[M+HCOO]-	BGNAGOFSEBNIJN-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	156.2674143
Tetrahydropteroyltri-L-glutamate|C04144	702.2488679	-1	[M-H]-	RXWVHRYZTWZATH-XSLAGTTESA-N	C29H37N9O12	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	Tetrahydrofolic acids and derivatives	238.6229778
Tetrahydropteroyltri-L-glutamate|C04144	724.2308679	-1	[M+Na-2H]-	RXWVHRYZTWZATH-XSLAGTTESA-N	C29H37N9O12	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	Tetrahydrofolic acids and derivatives	241.7668354
Tetrahydropteroyltri-L-glutamate|C04144	748.2543679	-1	[M+HCOO]-	RXWVHRYZTWZATH-XSLAGTTESA-N	C29H37N9O12	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	Tetrahydrofolic acids and derivatives	245.3184547
all-trans-Nonaprenyl diphosphate|C04145	789.4993286	-1	[M-H]-	IVLBHBFTRNVIAP-MEGGAXOGSA-N	C45H76O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	264.6861284
all-trans-Nonaprenyl diphosphate|C04145	811.4813286	-1	[M+Na-2H]-	IVLBHBFTRNVIAP-MEGGAXOGSA-N	C45H76O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	269.3008726
all-trans-Nonaprenyl diphosphate|C04145	835.5048286	-1	[M+HCOO]-	IVLBHBFTRNVIAP-MEGGAXOGSA-N	C45H76O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	274.4225971
all-trans-Octaprenyl diphosphate|C04146	721.4367283	-1	[M-H]-	IKKLDISSULFFQO-DJMILUHSSA-N	C40H68O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)C	Tetraterpenoids	258.8642559
all-trans-Octaprenyl diphosphate|C04146	743.4187283	-1	[M+Na-2H]-	IKKLDISSULFFQO-DJMILUHSSA-N	C40H68O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)C	Tetraterpenoids	263.8762677
all-trans-Octaprenyl diphosphate|C04146	767.4422283	-1	[M+HCOO]-	IKKLDISSULFFQO-DJMILUHSSA-N	C40H68O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)C	Tetraterpenoids	269.4629131
Phenylacetylglutamine|C04148	263.1037071	-1	[M-H]-	JFLIEFSWGNOPJJ-JTQLQIEISA-N	C13H16N2O4	C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O	N-acyl-alpha amino acids	160.9304032
Phenylacetylglutamine|C04148	285.0857071	-1	[M+Na-2H]-	JFLIEFSWGNOPJJ-JTQLQIEISA-N	C13H16N2O4	C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O	N-acyl-alpha amino acids	161.1640622
Phenylacetylglutamine|C04148	309.1092071	-1	[M+HCOO]-	JFLIEFSWGNOPJJ-JTQLQIEISA-N	C13H16N2O4	C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O	N-acyl-alpha amino acids	161.5313459
beta-D-Mannosylphosphodecaprenol|C04150	939.6484219	-1	[M-H]-	IZYKMCBAFWNSLO-YOQBOTJHSA-N	C56H93O9P	CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	NA	262.08587
beta-D-Mannosylphosphodecaprenol|C04150	961.6304219	-1	[M+Na-2H]-	IZYKMCBAFWNSLO-YOQBOTJHSA-N	C56H93O9P	CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	NA	266.9931256
beta-D-Mannosylphosphodecaprenol|C04150	985.6539219	-1	[M+HCOO]-	IZYKMCBAFWNSLO-YOQBOTJHSA-N	C56H93O9P	CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	NA	272.3631166
trans-Cinnamoyl beta-D-glucoside|C04164	309.0979531	-1	[M-H]-	CJGRGYBLAHPYOM-HOLMNUNMSA-N	C15H18O7	C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	O-cinnamoyl glycosides	170.4961466
trans-Cinnamoyl beta-D-glucoside|C04164	331.0799531	-1	[M+Na-2H]-	CJGRGYBLAHPYOM-HOLMNUNMSA-N	C15H18O7	C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	O-cinnamoyl glycosides	170.4888487
trans-Cinnamoyl beta-D-glucoside|C04164	355.1034531	-1	[M+HCOO]-	CJGRGYBLAHPYOM-HOLMNUNMSA-N	C15H18O7	C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	O-cinnamoyl glycosides	170.6078264
(+/-)-trans-Acenaphthene-1,2-diol|C04167	185.0607796	-1	[M-H]-	ARGFAPRYULRPAN-RYUDHWBXSA-N	C12H10O2	C1=CC2=C3C(=C1)[C@@H]([C@H](C3=CC=C2)O)O	Naphthalenes	140.76851
(+/-)-trans-Acenaphthene-1,2-diol|C04167	207.0427796	-1	[M+Na-2H]-	ARGFAPRYULRPAN-RYUDHWBXSA-N	C12H10O2	C1=CC2=C3C(=C1)[C@@H]([C@H](C3=CC=C2)O)O	Naphthalenes	140.6611892
(+/-)-trans-Acenaphthene-1,2-diol|C04167	231.0662796	-1	[M+HCOO]-	ARGFAPRYULRPAN-RYUDHWBXSA-N	C12H10O2	C1=CC2=C3C(=C1)[C@@H]([C@H](C3=CC=C2)O)O	Naphthalenes	140.6281496
13-(2-Methylcrotonoyl)oxylupanine|C04170	345.2183431	-1	[M-H]-	UPVPJQNTGLTBPC-ILQGDWHLSA-N	C20H30N2O3	C/C=C(\C)/C(=O)O[C@H]1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O	Sparteine, lupanine, and related alkaloids	192.4543886
13-(2-Methylcrotonoyl)oxylupanine|C04170	367.2003431	-1	[M+Na-2H]-	UPVPJQNTGLTBPC-ILQGDWHLSA-N	C20H30N2O3	C/C=C(\C)/C(=O)O[C@H]1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O	Sparteine, lupanine, and related alkaloids	192.9764755
13-(2-Methylcrotonoyl)oxylupanine|C04170	391.2238431	-1	[M+HCOO]-	UPVPJQNTGLTBPC-ILQGDWHLSA-N	C20H30N2O3	C/C=C(\C)/C(=O)O[C@H]1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O	Sparteine, lupanine, and related alkaloids	193.702982
(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate|C04171	155.0349588	-1	[M-H]-	INCSWYKICIYAHB-WDSKDSINSA-N	C7H8O4	C1=C[C@@H]([C@H](C(=C1)C(=O)O)O)O	Beta hydroxy acids and derivatives	127.8031902
(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate|C04171	177.0169588	-1	[M+Na-2H]-	INCSWYKICIYAHB-WDSKDSINSA-N	C7H8O4	C1=C[C@@H]([C@H](C(=C1)C(=O)O)O)O	Beta hydroxy acids and derivatives	129.1450431
(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate|C04171	201.0404588	-1	[M+HCOO]-	INCSWYKICIYAHB-WDSKDSINSA-N	C7H8O4	C1=C[C@@H]([C@H](C(=C1)C(=O)O)O)O	Beta hydroxy acids and derivatives	130.6766627
2-Deoxy-D-ribose 1,5-bisphosphate|C04175	292.9832699	-1	[M-H]-	GBXLSZYXQQKEER-VPENINKCSA-N	C5H12O10P2	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O	Pentose phosphates	151.5227269
2-Deoxy-D-ribose 1,5-bisphosphate|C04175	314.9652699	-1	[M+Na-2H]-	GBXLSZYXQQKEER-VPENINKCSA-N	C5H12O10P2	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O	Pentose phosphates	151.8686973
2-Deoxy-D-ribose 1,5-bisphosphate|C04175	338.9887699	-1	[M+HCOO]-	GBXLSZYXQQKEER-VPENINKCSA-N	C5H12O10P2	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O	Pentose phosphates	152.3477502
Bromoxynil|C04178	273.8508379	-1	[M-H]-	UPMXNNIRAGDFEH-UHFFFAOYSA-N	C7H3Br2NO	C1=C(C=C(C(=C1Br)O)Br)C#N	Benzonitriles	137.2303731
Bromoxynil|C04178	295.8328379	-1	[M+Na-2H]-	UPMXNNIRAGDFEH-UHFFFAOYSA-N	C7H3Br2NO	C1=C(C=C(C(=C1Br)O)Br)C#N	Benzonitriles	138.7601027
Bromoxynil|C04178	319.8563379	-1	[M+HCOO]-	UPMXNNIRAGDFEH-UHFFFAOYSA-N	C7H3Br2NO	C1=C(C=C(C(=C1Br)O)Br)C#N	Benzonitriles	140.5060385
3-Hydroxy-3-methyl-2-oxobutanoic acid|C04181	131.0349588	-1	[M-H]-	DNOPJXBPONYBLB-UHFFFAOYSA-N	C5H8O4	CC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	124.5976694
3-Hydroxy-3-methyl-2-oxobutanoic acid|C04181	153.0169588	-1	[M+Na-2H]-	DNOPJXBPONYBLB-UHFFFAOYSA-N	C5H8O4	CC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	127.361645
3-Hydroxy-3-methyl-2-oxobutanoic acid|C04181	177.0404588	-1	[M+HCOO]-	DNOPJXBPONYBLB-UHFFFAOYSA-N	C5H8O4	CC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	130.4330736
5,6-Dihydroxyindole-2-carboxylate|C04185	192.0302078	-1	[M-H]-	YFTGOBNOJKXZJC-UHFFFAOYSA-N	C9H7NO4	C1=C2C=C(NC2=CC(=C1O)O)C(=O)O	Indolecarboxylic acids and derivatives	137.5274165
5,6-Dihydroxyindole-2-carboxylate|C04185	214.0122078	-1	[M+Na-2H]-	YFTGOBNOJKXZJC-UHFFFAOYSA-N	C9H7NO4	C1=C2C=C(NC2=CC(=C1O)O)C(=O)O	Indolecarboxylic acids and derivatives	137.6346822
5,6-Dihydroxyindole-2-carboxylate|C04185	238.0357078	-1	[M+HCOO]-	YFTGOBNOJKXZJC-UHFFFAOYSA-N	C9H7NO4	C1=C2C=C(NC2=CC(=C1O)O)C(=O)O	Indolecarboxylic acids and derivatives	137.8376214
5-Carboxymethyl-2-hydroxymuconate|C04186	215.0197027	-1	[M-H]-	HJIBROWPWNLWHX-AGRHYVPTSA-N	C8H8O7	C(/C(=C/C=C(\C(=O)O)/O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	140.1070019
5-Carboxymethyl-2-hydroxymuconate|C04186	237.0017027	-1	[M+Na-2H]-	HJIBROWPWNLWHX-AGRHYVPTSA-N	C8H8O7	C(/C(=C/C=C(\C(=O)O)/O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	140.7950091
5-Carboxymethyl-2-hydroxymuconate|C04186	261.0252027	-1	[M+HCOO]-	HJIBROWPWNLWHX-AGRHYVPTSA-N	C8H8O7	C(/C(=C/C=C(\C(=O)O)/O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	141.6356786
5-Methyldeoxycytidine diphosphate|C04187	400.0316171	-1	[M-H]-	SHFOWZBOBJJZAP-XLPZGREQSA-N	C10H17N3O10P2	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O	Organic pyrophosphates	177.6737643
5-Methyldeoxycytidine diphosphate|C04187	422.0136171	-1	[M+Na-2H]-	SHFOWZBOBJJZAP-XLPZGREQSA-N	C10H17N3O10P2	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O	Organic pyrophosphates	177.8746459
5-Methyldeoxycytidine diphosphate|C04187	446.0371171	-1	[M+HCOO]-	SHFOWZBOBJJZAP-XLPZGREQSA-N	C10H17N3O10P2	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O	Organic pyrophosphates	178.2258793
S-Methyl-5-thio-D-ribose 1-phosphate|C04188	259.0046605	-1	[M-H]-	JTFITTQBRJDSTL-KVTDHHQDSA-N	C6H13O7PS	CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O	Pentoses	150.1757821
S-Methyl-5-thio-D-ribose 1-phosphate|C04188	280.9866605	-1	[M+Na-2H]-	JTFITTQBRJDSTL-KVTDHHQDSA-N	C6H13O7PS	CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O	Pentoses	150.8816429
S-Methyl-5-thio-D-ribose 1-phosphate|C04188	305.0101605	-1	[M+HCOO]-	JTFITTQBRJDSTL-KVTDHHQDSA-N	C6H13O7PS	CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O	Pentoses	151.7474185
Dihydrostreptomycin 3''-phosphate|C04191	662.2403506	-1	[M-H]-	ISHZQVDNXXXTHD-GOUKQLAUSA-N	C21H42N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(CO)O	Aminocyclitol glycosides	242.4515341
Dihydrostreptomycin 3''-phosphate|C04191	684.2223506	-1	[M+Na-2H]-	ISHZQVDNXXXTHD-GOUKQLAUSA-N	C21H42N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(CO)O	Aminocyclitol glycosides	244.3570327
Dihydrostreptomycin 3''-phosphate|C04191	708.2458506	-1	[M+HCOO]-	ISHZQVDNXXXTHD-GOUKQLAUSA-N	C21H42N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(CO)O	Aminocyclitol glycosides	246.5898323
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]|C04194	545.1664266	-1	[M-H]-	FFIUTTCXMBJITR-WZQYKBDNSA-N	C27H30O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)O)O)O)O)O)O	NA	217.8895315
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]|C04194	567.1484266	-1	[M+Na-2H]-	FFIUTTCXMBJITR-WZQYKBDNSA-N	C27H30O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)O)O)O)O)O)O	NA	219.517779
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]|C04194	591.1719266	-1	[M+HCOO]-	FFIUTTCXMBJITR-WZQYKBDNSA-N	C27H30O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)O)O)O)O)O)O	NA	221.4546481
Indole-3-acetyl-beta-1-D-glucoside|C04197	336.1088521	-1	[M-H]-	HHDMMUWDSFASNB-JZYAIQKZSA-N	C16H19NO7	C1=CC=C2C(=C1)C(=CN2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Indole-3-acetic acid derivatives	176.6637894
Indole-3-acetyl-beta-1-D-glucoside|C04197	358.0908521	-1	[M+Na-2H]-	HHDMMUWDSFASNB-JZYAIQKZSA-N	C16H19NO7	C1=CC=C2C(=C1)C(=CN2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Indole-3-acetic acid derivatives	176.5127004
Indole-3-acetyl-beta-1-D-glucoside|C04197	382.1143521	-1	[M+HCOO]-	HHDMMUWDSFASNB-JZYAIQKZSA-N	C16H19NO7	C1=CC=C2C(=C1)C(=CN2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Indole-3-acetic acid derivatives	176.4811644
Isovitexin 2''-O-beta-D-glucoside|C04199	593.1511705	-1	[M-H]-	RQTTXGQDIROLTQ-FASGCTRLSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid C-glycosides	231.9769088
Isovitexin 2''-O-beta-D-glucoside|C04199	615.1331705	-1	[M+Na-2H]-	RQTTXGQDIROLTQ-FASGCTRLSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid C-glycosides	234.3915167
Isovitexin 2''-O-beta-D-glucoside|C04199	639.1566705	-1	[M+HCOO]-	RQTTXGQDIROLTQ-FASGCTRLSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid C-glycosides	237.1885698
L-Tyrosine methyl ester 4-sulfate|C04201	274.0390582	-1	[M-H]-	VBDFIILFQPTRLI-VIFPVBQESA-N	C10H13NO6S	COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N	Phenylalanine and derivatives	157.3549769
L-Tyrosine methyl ester 4-sulfate|C04201	296.0210582	-1	[M+Na-2H]-	VBDFIILFQPTRLI-VIFPVBQESA-N	C10H13NO6S	COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N	Phenylalanine and derivatives	157.6895641
L-Tyrosine methyl ester 4-sulfate|C04201	320.0445582	-1	[M+HCOO]-	VBDFIILFQPTRLI-VIFPVBQESA-N	C10H13NO6S	COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N	Phenylalanine and derivatives	158.166029
N,N-Dimethyl-1,4-phenylenediamine|C04203	135.0927485	-1	[M-H]-	BZORFPDSXLZWJF-UHFFFAOYSA-N	C8H12N2	CN(C)C1=CC=C(C=C1)N	Dialkylarylamines	129.6715253
N,N-Dimethyl-1,4-phenylenediamine|C04203	157.0747485	-1	[M+Na-2H]-	BZORFPDSXLZWJF-UHFFFAOYSA-N	C8H12N2	CN(C)C1=CC=C(C=C1)N	Dialkylarylamines	131.5478212
N,N-Dimethyl-1,4-phenylenediamine|C04203	181.0982485	-1	[M+HCOO]-	BZORFPDSXLZWJF-UHFFFAOYSA-N	C8H12N2	CN(C)C1=CC=C(C=C1)N	Dialkylarylamines	133.6622721
N-(2,3-Dihydroxybenzoyl)-L-serine|C04204	240.0513372	-1	[M-H]-	VDTYHTVHFIIEIL-LURJTMIESA-N	C10H11NO6	C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O	Hippuric acids	149.3277558
N-(2,3-Dihydroxybenzoyl)-L-serine|C04204	262.0333372	-1	[M+Na-2H]-	VDTYHTVHFIIEIL-LURJTMIESA-N	C10H11NO6	C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O	Hippuric acids	149.5289852
N-(2,3-Dihydroxybenzoyl)-L-serine|C04204	286.0568372	-1	[M+HCOO]-	VDTYHTVHFIIEIL-LURJTMIESA-N	C10H11NO6	C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O	Hippuric acids	149.8440886
N-(3,4-Dichlorophenyl)-malonamate|C04205	245.9729985	-1	[M-H]-	JEFJREKVJYACNK-UHFFFAOYSA-N	C9H7Cl2NO3	C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl	Anilides	146.5267794
N-(3,4-Dichlorophenyl)-malonamate|C04205	267.9549985	-1	[M+Na-2H]-	JEFJREKVJYACNK-UHFFFAOYSA-N	C9H7Cl2NO3	C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl	Anilides	147.017381
N-(3,4-Dichlorophenyl)-malonamate|C04205	291.9784985	-1	[M+HCOO]-	JEFJREKVJYACNK-UHFFFAOYSA-N	C9H7Cl2NO3	C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl	Anilides	147.6416607
N-Benzoyl-4-hydroxyanthranilate|C04207	256.0615079	-1	[M-H]-	OZOUTQJDMGSCPN-UHFFFAOYSA-N	C14H11NO4	C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O	Benzanilides	157.5241197
N-Benzoyl-4-hydroxyanthranilate|C04207	278.0435079	-1	[M+Na-2H]-	OZOUTQJDMGSCPN-UHFFFAOYSA-N	C14H11NO4	C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O	Benzanilides	157.1070747
N-Benzoyl-4-hydroxyanthranilate|C04207	302.0670079	-1	[M+HCOO]-	OZOUTQJDMGSCPN-UHFFFAOYSA-N	C14H11NO4	C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O	Benzanilides	156.7554392
N-Benzoyl-4-methoxyanthranilate|C04208	270.077158	-1	[M-H]-	NZSBJWOTLHVBNU-UHFFFAOYSA-N	C15H13NO4	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2	Benzanilides	163.2484781
N-Benzoyl-4-methoxyanthranilate|C04208	292.059158	-1	[M+Na-2H]-	NZSBJWOTLHVBNU-UHFFFAOYSA-N	C15H13NO4	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2	Benzanilides	162.873982
N-Benzoyl-4-methoxyanthranilate|C04208	316.082658	-1	[M+HCOO]-	NZSBJWOTLHVBNU-UHFFFAOYSA-N	C15H13NO4	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2	Benzanilides	162.5748648
3-(Carboxycarbonylamino)-L-alanine|C04209	175.0360214	-1	[M-H]-	NEEQFPMRODQIKX-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)N)NC(=O)C(=O)O	L-alpha-amino acids	131.2836285
3-(Carboxycarbonylamino)-L-alanine|C04209	197.0180214	-1	[M+Na-2H]-	NEEQFPMRODQIKX-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)N)NC(=O)C(=O)O	L-alpha-amino acids	132.7372711
3-(Carboxycarbonylamino)-L-alanine|C04209	221.0415214	-1	[M+HCOO]-	NEEQFPMRODQIKX-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)N)NC(=O)C(=O)O	L-alpha-amino acids	134.390444
N5-(L-1-Carboxyethyl)-L-ornithine|C04210	203.1037071	-1	[M-H]-	DEGCDQUOHKYOQM-WDSKDSINSA-N	C8H16N2O4	C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N	Alanine and derivatives	144.5928424
N5-(L-1-Carboxyethyl)-L-ornithine|C04210	225.0857071	-1	[M+Na-2H]-	DEGCDQUOHKYOQM-WDSKDSINSA-N	C8H16N2O4	C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N	Alanine and derivatives	145.6939932
N5-(L-1-Carboxyethyl)-L-ornithine|C04210	249.1092071	-1	[M+HCOO]-	DEGCDQUOHKYOQM-WDSKDSINSA-N	C8H16N2O4	C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N	Alanine and derivatives	146.9847773
N(6)-[(Indol-3-yl)acetyl]-L-lysine|C04211	302.1509917	-1	[M-H]-	FKIGOUKDKBOZID-ZDUSSCGKSA-N	C16H21N3O3	C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	173.655601
N(6)-[(Indol-3-yl)acetyl]-L-lysine|C04211	324.1329917	-1	[M+Na-2H]-	FKIGOUKDKBOZID-ZDUSSCGKSA-N	C16H21N3O3	C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	173.8175983
N(6)-[(Indol-3-yl)acetyl]-L-lysine|C04211	348.1564917	-1	[M+HCOO]-	FKIGOUKDKBOZID-ZDUSSCGKSA-N	C16H21N3O3	C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	174.1254244
all-trans-Heptaprenyl diphosphate|C04216	653.374128	-1	[M-H]-	LSJLEXWXRKTZAJ-YUIIPXGZSA-N	C35H60O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	248.8586993
all-trans-Heptaprenyl diphosphate|C04216	675.356128	-1	[M+Na-2H]-	LSJLEXWXRKTZAJ-YUIIPXGZSA-N	C35H60O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	253.6489742
all-trans-Heptaprenyl diphosphate|C04216	699.379628	-1	[M+HCOO]-	LSJLEXWXRKTZAJ-YUIIPXGZSA-N	C35H60O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	259.0229326
all-trans-Pentaprenyl diphosphate|C04217	517.2489274	-1	[M-H]-	JMVSBFJBMXQNJW-GIXZANJISA-N	C25H44O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)C	Polyprenyl diphosphates	222.950052
all-trans-Pentaprenyl diphosphate|C04217	539.2309274	-1	[M+Na-2H]-	JMVSBFJBMXQNJW-GIXZANJISA-N	C25H44O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)C	Polyprenyl diphosphates	226.0152839
all-trans-Pentaprenyl diphosphate|C04217	563.2544274	-1	[M+HCOO]-	JMVSBFJBMXQNJW-GIXZANJISA-N	C25H44O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)C	Polyprenyl diphosphates	229.5370316
alpha,alpha'-Trehalose 6-mycolate|C04218	817.5682433	-1	[M-H]-	DIYJLQPZULMTGY-HNBCZZSGSA-N	C44H82O13	CCCCCCCCCCCCCCC(C(CCCCCCC/C=C/CCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	Saccharolipids	279.996689
alpha,alpha'-Trehalose 6-mycolate|C04218	839.5502433	-1	[M+Na-2H]-	DIYJLQPZULMTGY-HNBCZZSGSA-N	C44H82O13	CCCCCCCCCCCCCCC(C(CCCCCCC/C=C/CCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	Saccharolipids	285.76307
alpha,alpha'-Trehalose 6-mycolate|C04218	863.5737433	-1	[M+HCOO]-	DIYJLQPZULMTGY-HNBCZZSGSA-N	C44H82O13	CCCCCCCCCCCCCCC(C(CCCCCCC/C=C/CCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	Saccharolipids	292.1448263
(Z)-But-2-ene-1,2,3-tricarboxylate|C04225	187.024788	-1	[M-H]-	NUZLRKBHOBPTQV-ARJAWSKDSA-N	C7H8O6	C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	134.3778954
(Z)-But-2-ene-1,2,3-tricarboxylate|C04225	209.006788	-1	[M+Na-2H]-	NUZLRKBHOBPTQV-ARJAWSKDSA-N	C7H8O6	C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	135.6045031
(Z)-But-2-ene-1,2,3-tricarboxylate|C04225	233.030288	-1	[M+HCOO]-	NUZLRKBHOBPTQV-ARJAWSKDSA-N	C7H8O6	C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	137.0183162
6-Oxo-1,4,5,6-tetrahydronicotinate|C04226	140.0352931	-1	[M-H]-	SDKCWSUZEUBWLP-UHFFFAOYSA-N	C6H7NO3	C1CC(=O)NC=C1C(=O)O	Tetrahydropyridines	126.0001778
6-Oxo-1,4,5,6-tetrahydronicotinate|C04226	162.0172931	-1	[M+Na-2H]-	SDKCWSUZEUBWLP-UHFFFAOYSA-N	C6H7NO3	C1CC(=O)NC=C1C(=O)O	Tetrahydropyridines	127.634492
6-Oxo-1,4,5,6-tetrahydronicotinate|C04226	186.0407931	-1	[M+HCOO]-	SDKCWSUZEUBWLP-UHFFFAOYSA-N	C6H7NO3	C1CC(=O)NC=C1C(=O)O	Tetrahydropyridines	129.4821577
Octopamine|C04227	152.0716787	-1	[M-H]-	QHGUCRYDKWKLMG-QMMMGPOBSA-N	C8H11NO2	C1=CC(=CC=C1[C@H](CN)O)O	1-hydroxy-2-unsubstituted benzenoids	132.5947736
Octopamine|C04227	174.0536787	-1	[M+Na-2H]-	QHGUCRYDKWKLMG-QMMMGPOBSA-N	C8H11NO2	C1=CC(=CC=C1[C@H](CN)O)O	1-hydroxy-2-unsubstituted benzenoids	134.0008687
Octopamine|C04227	198.0771787	-1	[M+HCOO]-	QHGUCRYDKWKLMG-QMMMGPOBSA-N	C8H11NO2	C1=CC(=CC=C1[C@H](CN)O)O	1-hydroxy-2-unsubstituted benzenoids	135.6102284
1-(Indol-3-yl)propanol 3-phosphate|C04229	254.0587447	-1	[M-H]-	NKEZSFZOUIIZFL-UHFFFAOYSA-N	C11H14NO4P	C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O	3-alkylindoles	156.1549762
1-(Indol-3-yl)propanol 3-phosphate|C04229	276.0407447	-1	[M+Na-2H]-	NKEZSFZOUIIZFL-UHFFFAOYSA-N	C11H14NO4P	C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O	3-alkylindoles	156.2399209
1-(Indol-3-yl)propanol 3-phosphate|C04229	300.0642447	-1	[M+HCOO]-	NKEZSFZOUIIZFL-UHFFFAOYSA-N	C11H14NO4P	C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O	3-alkylindoles	156.4433666
2-Carboxy-D-arabinitol 1-phosphate|C04234	275.0173334	-1	[M-H]-	UJTMIRNFEXKGMS-ZMIZWQJLSA-N	C6H13O10P	C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)O	Monosaccharide phosphates	148.7950976
2-Carboxy-D-arabinitol 1-phosphate|C04234	296.9993334	-1	[M+Na-2H]-	UJTMIRNFEXKGMS-ZMIZWQJLSA-N	C6H13O10P	C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)O	Monosaccharide phosphates	149.2332569
2-Carboxy-D-arabinitol 1-phosphate|C04234	321.0228334	-1	[M+HCOO]-	UJTMIRNFEXKGMS-ZMIZWQJLSA-N	C6H13O10P	C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)O	Monosaccharide phosphates	149.8088013
(2S)-2-Isopropyl-3-oxosuccinate|C04236	173.0455235	-1	[M-H]-	HIIZAGQWABAMRR-BYPYZUCNSA-N	C7H10O5	CC(C)[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	133.2312056
(2S)-2-Isopropyl-3-oxosuccinate|C04236	195.0275235	-1	[M+Na-2H]-	HIIZAGQWABAMRR-BYPYZUCNSA-N	C7H10O5	CC(C)[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	134.8208693
(2S)-2-Isopropyl-3-oxosuccinate|C04236	219.0510235	-1	[M+HCOO]-	HIIZAGQWABAMRR-BYPYZUCNSA-N	C7H10O5	CC(C)[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	136.627893
3-Hydroxy-3-methyl-2-oxopentanoic acid|C04237	145.0506089	-1	[M-H]-	YJVOWRAWFXRESP-UHFFFAOYSA-N	C6H10O4	CCC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	128.4482761
3-Hydroxy-3-methyl-2-oxopentanoic acid|C04237	167.0326089	-1	[M+Na-2H]-	YJVOWRAWFXRESP-UHFFFAOYSA-N	C6H10O4	CCC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	130.7385139
3-Hydroxy-3-methyl-2-oxopentanoic acid|C04237	191.0561089	-1	[M+HCOO]-	YJVOWRAWFXRESP-UHFFFAOYSA-N	C6H10O4	CCC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	133.3022847
5-Fluorodeoxyuridine monophosphate|C04242	325.0242303	-1	[M-H]-	HFEKDTCAMMOLQP-RRKCRQDMSA-N	C9H12FN2O8P	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	163.2817349
5-Fluorodeoxyuridine monophosphate|C04242	347.0062303	-1	[M+Na-2H]-	HFEKDTCAMMOLQP-RRKCRQDMSA-N	C9H12FN2O8P	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	163.1125162
5-Fluorodeoxyuridine monophosphate|C04242	371.0297303	-1	[M+HCOO]-	HFEKDTCAMMOLQP-RRKCRQDMSA-N	C9H12FN2O8P	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	163.0439417
6-Lactoyl-5,6,7,8-tetrahydropterin|C04244	238.0945394	-1	[M-H]-	HKCYZTKHPLJZDR-UHFFFAOYSA-N	C9H13N5O3	CC(C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N)O	Pterins and derivatives	153.4852868
6-Lactoyl-5,6,7,8-tetrahydropterin|C04244	260.0765394	-1	[M+Na-2H]-	HKCYZTKHPLJZDR-UHFFFAOYSA-N	C9H13N5O3	CC(C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N)O	Pterins and derivatives	153.4757597
6-Lactoyl-5,6,7,8-tetrahydropterin|C04244	284.1000394	-1	[M+HCOO]-	HKCYZTKHPLJZDR-UHFFFAOYSA-N	C9H13N5O3	CC(C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N)O	Pterins and derivatives	153.5648178
Deoxylimononic acid D-ring-lactone|C04251	489.2129829	-1	[M-H]-	BQKCYOXFBVKBDA-DYNITIQCSA-N	C26H34O9	CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]3([C@H](C(O[C@H]3CC(=O)O)(C)C)CC(=O)O)CO)C)C4=COC=C4	Limonoids	216.4847372
Deoxylimononic acid D-ring-lactone|C04251	511.1949829	-1	[M+Na-2H]-	BQKCYOXFBVKBDA-DYNITIQCSA-N	C26H34O9	CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]3([C@H](C(O[C@H]3CC(=O)O)(C)C)CC(=O)O)CO)C)C4=COC=C4	Limonoids	218.0285459
Deoxylimononic acid D-ring-lactone|C04251	535.2184829	-1	[M+HCOO]-	BQKCYOXFBVKBDA-DYNITIQCSA-N	C26H34O9	CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]3([C@H](C(O[C@H]3CC(=O)O)(C)C)CC(=O)O)CO)C)C4=COC=C4	Limonoids	219.875298
N-Acetyl-D-glucosamine 1-phosphate|C04256	300.0489679	-1	[M-H]-	FZLJPEPAYPUMMR-RTRLPJTCSA-N	C8H16NO9P	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)O)CO)O)O	N-acyl-alpha-hexosamines	158.5364432
N-Acetyl-D-glucosamine 1-phosphate|C04256	322.0309679	-1	[M+Na-2H]-	FZLJPEPAYPUMMR-RTRLPJTCSA-N	C8H16NO9P	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)O)CO)O)O	N-acyl-alpha-hexosamines	158.6616153
N-Acetyl-D-glucosamine 1-phosphate|C04256	346.0544679	-1	[M+HCOO]-	FZLJPEPAYPUMMR-RTRLPJTCSA-N	C8H16NO9P	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)O)CO)O)O	N-acyl-alpha-hexosamines	158.90891
N,N-Dimethylhistidine|C04259	182.0934768	-1	[M-H]-	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	C8H13N3O2	CN(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	139.433229
N,N-Dimethylhistidine|C04259	204.0754768	-1	[M+Na-2H]-	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	C8H13N3O2	CN(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	140.4778332
N,N-Dimethylhistidine|C04259	228.0989768	-1	[M+HCOO]-	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	C8H13N3O2	CN(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	141.6990639
S-(4-Bromophenyl)-mercaptopyruvate|C04264	272.9226272	-1	[M-H]-	QJDFZNIKGFGPCR-UHFFFAOYSA-N	C9H7BrO3S	C1=CC(=CC=C1SCC(=O)C(=O)O)Br	Aryl thioethers	147.7876062
S-(4-Bromophenyl)-mercaptopyruvate|C04264	294.9046272	-1	[M+Na-2H]-	QJDFZNIKGFGPCR-UHFFFAOYSA-N	C9H7BrO3S	C1=CC(=CC=C1SCC(=O)C(=O)O)Br	Aryl thioethers	148.6022384
S-(4-Bromophenyl)-mercaptopyruvate|C04264	318.9281272	-1	[M+HCOO]-	QJDFZNIKGFGPCR-UHFFFAOYSA-N	C9H7BrO3S	C1=CC(=CC=C1SCC(=O)C(=O)O)Br	Aryl thioethers	149.5809815
alpha,alpha'-Trehalose 6-palmitate|C04265	579.3385775	-1	[M-H]-	VNHFMAKRYDWMAF-FJUFGMPQSA-N	C28H52O12	CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	NA	234.6325442
alpha,alpha'-Trehalose 6-palmitate|C04265	601.3205775	-1	[M+Na-2H]-	VNHFMAKRYDWMAF-FJUFGMPQSA-N	C28H52O12	CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	NA	237.1558577
alpha,alpha'-Trehalose 6-palmitate|C04265	625.3440775	-1	[M+HCOO]-	VNHFMAKRYDWMAF-FJUFGMPQSA-N	C28H52O12	CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	NA	240.0836446
dTDP-4-amino-4,6-dideoxy-D-glucose|C04268	546.089526	-1	[M-H]-	UIVJXHWSIFBBCY-LPGAPTBISA-N	C16H27N3O14P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)N	Pyrimidine nucleotide sugars	208.053289
dTDP-4-amino-4,6-dideoxy-D-glucose|C04268	568.071526	-1	[M+Na-2H]-	UIVJXHWSIFBBCY-LPGAPTBISA-N	C16H27N3O14P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)N	Pyrimidine nucleotide sugars	209.3523758
dTDP-4-amino-4,6-dideoxy-D-glucose|C04268	592.095026	-1	[M+HCOO]-	UIVJXHWSIFBBCY-LPGAPTBISA-N	C16H27N3O14P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)N	Pyrimidine nucleotide sugars	210.9196857
3,9-Dihydroxypterocarpan|C04271	255.066259	-1	[M-H]-	ODMIEGVTNZNSLD-WFASDCNBSA-N	C15H12O4	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	162.6456032
3,9-Dihydroxypterocarpan|C04271	277.048259	-1	[M+Na-2H]-	ODMIEGVTNZNSLD-WFASDCNBSA-N	C15H12O4	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	161.8297686
3,9-Dihydroxypterocarpan|C04271	301.071759	-1	[M+HCOO]-	ODMIEGVTNZNSLD-WFASDCNBSA-N	C15H12O4	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	161.0588519
1,2-Epoxy-3-(p-Nitrophenoxy)propane|C04274	194.0458578	-1	[M-H]-	FPIGOBKNDYAZTP-UHFFFAOYSA-N	C9H9NO4	C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]	Nitrophenyl ethers	141.9711036
1,2-Epoxy-3-(p-Nitrophenoxy)propane|C04274	216.0278578	-1	[M+Na-2H]-	FPIGOBKNDYAZTP-UHFFFAOYSA-N	C9H9NO4	C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]	Nitrophenyl ethers	142.1291013
1,2-Epoxy-3-(p-Nitrophenoxy)propane|C04274	240.0513578	-1	[M+HCOO]-	FPIGOBKNDYAZTP-UHFFFAOYSA-N	C9H9NO4	C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]	Nitrophenyl ethers	142.384078
1,2-Bis-O-sinapoyl-beta-D-glucose|C04275	591.171906	-1	[M-H]-	KQDOTXAUJBODDM-STUNQXDBSA-N	C28H32O14	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)CO)O)O	Hydroxycinnamic acid glycosides	229.3493592
1,2-Bis-O-sinapoyl-beta-D-glucose|C04275	613.153906	-1	[M+Na-2H]-	KQDOTXAUJBODDM-STUNQXDBSA-N	C28H32O14	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)CO)O)O	Hydroxycinnamic acid glycosides	231.5936267
1,2-Bis-O-sinapoyl-beta-D-glucose|C04275	637.177406	-1	[M+HCOO]-	KQDOTXAUJBODDM-STUNQXDBSA-N	C28H32O14	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)CO)O)O	Hydroxycinnamic acid glycosides	234.1895017
1,8-Diazacyclotetradecane-2,9-dione|C04277	225.1608281	-1	[M-H]-	HERSSAVMHCMYSQ-UHFFFAOYSA-N	C12H22N2O2	C1CCC(=O)NCCCCCC(=O)NCC1	Macrolactams	156.1478921
1,8-Diazacyclotetradecane-2,9-dione|C04277	247.1428281	-1	[M+Na-2H]-	HERSSAVMHCMYSQ-UHFFFAOYSA-N	C12H22N2O2	C1CCC(=O)NCCCCCC(=O)NCC1	Macrolactams	156.6639748
1,8-Diazacyclotetradecane-2,9-dione|C04277	271.1663281	-1	[M+HCOO]-	HERSSAVMHCMYSQ-UHFFFAOYSA-N	C12H22N2O2	C1CCC(=O)NCCCCCC(=O)NCC1	Macrolactams	157.3322246
1-Guanidino-1-deoxy-scyllo-inositol|C04280	220.0938707	-1	[M-H]-	LXQDZCCPYLOHOJ-UYSNGIAKSA-N	C7H15N3O5	[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O	Cyclohexanols	143.6484011
1-Guanidino-1-deoxy-scyllo-inositol|C04280	242.0758707	-1	[M+Na-2H]-	LXQDZCCPYLOHOJ-UYSNGIAKSA-N	C7H15N3O5	[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O	Cyclohexanols	144.0294996
1-Guanidino-1-deoxy-scyllo-inositol|C04280	266.0993707	-1	[M+HCOO]-	LXQDZCCPYLOHOJ-UYSNGIAKSA-N	C7H15N3O5	[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O	Cyclohexanols	144.5321593
L-1-Pyrroline-3-hydroxy-5-carboxylate|C04281	128.0352931	-1	[M-H]-	WFOFKRKDDKGRIK-DMTCNVIQSA-N	C5H7NO3	C1[C@H](C=N[C@@H]1C(=O)O)O	Alpha amino acids and derivatives	121.7816008
L-1-Pyrroline-3-hydroxy-5-carboxylate|C04281	150.0172931	-1	[M+Na-2H]-	WFOFKRKDDKGRIK-DMTCNVIQSA-N	C5H7NO3	C1[C@H](C=N[C@@H]1C(=O)O)O	Alpha amino acids and derivatives	123.7990775
L-1-Pyrroline-3-hydroxy-5-carboxylate|C04281	174.0407931	-1	[M+HCOO]-	WFOFKRKDDKGRIK-DMTCNVIQSA-N	C5H7NO3	C1[C@H](C=N[C@@H]1C(=O)O)O	Alpha amino acids and derivatives	126.059587
1-Pyrroline-4-hydroxy-2-carboxylate|C04282	128.0352931	-1	[M-H]-	AOMLMYXPXUTBQH-UHFFFAOYSA-N	C5H7NO3	C1C(CN=C1C(=O)O)O	Pyrrolines	122.4234082
1-Pyrroline-4-hydroxy-2-carboxylate|C04282	150.0172931	-1	[M+Na-2H]-	AOMLMYXPXUTBQH-UHFFFAOYSA-N	C5H7NO3	C1C(CN=C1C(=O)O)O	Pyrrolines	124.4615779
1-Pyrroline-4-hydroxy-2-carboxylate|C04282	174.0407931	-1	[M+HCOO]-	AOMLMYXPXUTBQH-UHFFFAOYSA-N	C5H7NO3	C1C(CN=C1C(=O)O)O	Pyrrolines	126.7448355
2-Heptyl-4-hydroxyquinoline-N-oxide|C04284	258.1499291	-1	[M-H]-	ICTVCUOZYWNYHM-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O	Hydroxyquinolones	170.4186622
2-Heptyl-4-hydroxyquinoline-N-oxide|C04284	280.1319291	-1	[M+Na-2H]-	ICTVCUOZYWNYHM-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O	Hydroxyquinolones	170.7548571
2-Heptyl-4-hydroxyquinoline-N-oxide|C04284	304.1554291	-1	[M+HCOO]-	ICTVCUOZYWNYHM-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O	Hydroxyquinolones	171.2585822
3,5-Dibromo-4-hydroxyphenylpyruvate|C04285	334.8559829	-1	[M-H]-	NJXFZTOQSMPMRY-UHFFFAOYSA-N	C9H6Br2O4	C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	152.2873229
3,5-Dibromo-4-hydroxyphenylpyruvate|C04285	356.8379829	-1	[M+Na-2H]-	NJXFZTOQSMPMRY-UHFFFAOYSA-N	C9H6Br2O4	C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	153.1532324
3,5-Dibromo-4-hydroxyphenylpyruvate|C04285	380.8614829	-1	[M+HCOO]-	NJXFZTOQSMPMRY-UHFFFAOYSA-N	C9H6Br2O4	C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	154.2003952
3,5-Dinitro-4-hydroxyphenylpyruvate|C04286	269.0051152	-1	[M-H]-	AIXYOVZVCBPJAR-UHFFFAOYSA-N	C9H6N2O8	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O	Dinitrophenols	149.4467563
3,5-Dinitro-4-hydroxyphenylpyruvate|C04286	290.9871152	-1	[M+Na-2H]-	AIXYOVZVCBPJAR-UHFFFAOYSA-N	C9H6N2O8	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O	Dinitrophenols	149.0682131
3,5-Dinitro-4-hydroxyphenylpyruvate|C04286	315.0106152	-1	[M+HCOO]-	AIXYOVZVCBPJAR-UHFFFAOYSA-N	C9H6N2O8	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O	Dinitrophenols	148.758535
3D-3,5/4-Trihydroxycyclohexane-1,2-dione|C04287	159.0298734	-1	[M-H]-	SHFQRUVRUBHHRE-CJPQEGFPSA-N	C6H8O5	C1[C@H]([C@@H]([C@H](C(=O)C1=O)O)O)O	Cyclitols and derivatives	125.9895493
3D-3,5/4-Trihydroxycyclohexane-1,2-dione|C04287	181.0118734	-1	[M+Na-2H]-	SHFQRUVRUBHHRE-CJPQEGFPSA-N	C6H8O5	C1[C@H]([C@@H]([C@H](C(=O)C1=O)O)O)O	Cyclitols and derivatives	127.2641188
3D-3,5/4-Trihydroxycyclohexane-1,2-dione|C04287	205.0353734	-1	[M+HCOO]-	SHFQRUVRUBHHRE-CJPQEGFPSA-N	C6H8O5	C1[C@H]([C@@H]([C@H](C(=O)C1=O)O)O)O	Cyclitols and derivatives	128.7196802
4-(3-Methylbut-2-enyl)-L-tryptophan|C04290	271.145178	-1	[M-H]-	MZSPRSJAOSKAAT-ZDUSSCGKSA-N	C16H20N2O2	CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)N)C	Indolyl carboxylic acids and derivatives	169.4223103
4-(3-Methylbut-2-enyl)-L-tryptophan|C04290	293.127178	-1	[M+Na-2H]-	MZSPRSJAOSKAAT-ZDUSSCGKSA-N	C16H20N2O2	CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)N)C	Indolyl carboxylic acids and derivatives	169.4404539
4-(3-Methylbut-2-enyl)-L-tryptophan|C04290	317.150678	-1	[M+HCOO]-	MZSPRSJAOSKAAT-ZDUSSCGKSA-N	C16H20N2O2	CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)N)C	Indolyl carboxylic acids and derivatives	169.5878418
4-(Dimethylamino)phenylazoxybenzene|C04291	240.1142122	-1	[M-H]-	AVLLFBZLCFQWSX-UHFFFAOYSA-N	C14H15N3O	CN(C)C1=CC=C(C=C1)N=[N](=O)C2=CC=CC=C2	Dialkylarylamines	160.7774348
4-(Dimethylamino)phenylazoxybenzene|C04291	262.0962122	-1	[M+Na-2H]-	AVLLFBZLCFQWSX-UHFFFAOYSA-N	C14H15N3O	CN(C)C1=CC=C(C=C1)N=[N](=O)C2=CC=CC=C2	Dialkylarylamines	160.5580711
4-(Dimethylamino)phenylazoxybenzene|C04291	286.1197122	-1	[M+HCOO]-	AVLLFBZLCFQWSX-UHFFFAOYSA-N	C14H15N3O	CN(C)C1=CC=C(C=C1)N=[N](=O)C2=CC=CC=C2	Dialkylarylamines	160.4217871
Chrysoeriol|C04293	299.0560882	-1	[M-H]-	SCZVLDHREVKTSH-UHFFFAOYSA-N	C16H12O6	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	3'-O-methylated flavonoids	168.4346568
Chrysoeriol|C04293	321.0380882	-1	[M+Na-2H]-	SCZVLDHREVKTSH-UHFFFAOYSA-N	C16H12O6	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	3'-O-methylated flavonoids	167.7585703
Chrysoeriol|C04293	345.0615882	-1	[M+HCOO]-	SCZVLDHREVKTSH-UHFFFAOYSA-N	C16H12O6	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	3'-O-methylated flavonoids	167.1513702
5-(2-Hydroxyethyl)-4-methylthiazole|C04294	142.033185	-1	[M-H]-	BKAWJIRCKVUVED-UHFFFAOYSA-N	C6H9NOS	CC1=C(SC=N1)CCO	4,5-disubstituted thiazoles	130.5897684
5-(2-Hydroxyethyl)-4-methylthiazole|C04294	164.015185	-1	[M+Na-2H]-	BKAWJIRCKVUVED-UHFFFAOYSA-N	C6H9NOS	CC1=C(SC=N1)CCO	4,5-disubstituted thiazoles	132.7706901
5-(2-Hydroxyethyl)-4-methylthiazole|C04294	188.038685	-1	[M+HCOO]-	BKAWJIRCKVUVED-UHFFFAOYSA-N	C6H9NOS	CC1=C(SC=N1)CCO	4,5-disubstituted thiazoles	135.2145086
Androstenediol|C04295	289.2172804	-1	[M-H]-	QADHLRWLCPCEKT-LOVVWNRFSA-N	C19H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	178.7733879
Androstenediol|C04295	311.1992804	-1	[M+Na-2H]-	QADHLRWLCPCEKT-LOVVWNRFSA-N	C19H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	178.9605405
Androstenediol|C04295	335.2227804	-1	[M+HCOO]-	QADHLRWLCPCEKT-LOVVWNRFSA-N	C19H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	179.3021121
CDP-4-dehydro-3,6-dideoxy-D-glucose|C04297	530.0582259	-1	[M-H]-	DATWFRMXXZBEPM-SNAICPSHSA-N	C15H23N3O14P2	C[C@@H]1C(=O)C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O	Pyrimidine nucleotide sugars	203.2143665
CDP-4-dehydro-3,6-dideoxy-D-glucose|C04297	552.0402259	-1	[M+Na-2H]-	DATWFRMXXZBEPM-SNAICPSHSA-N	C15H23N3O14P2	C[C@@H]1C(=O)C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O	Pyrimidine nucleotide sugars	204.1380793
CDP-4-dehydro-3,6-dideoxy-D-glucose|C04297	576.0637259	-1	[M+HCOO]-	DATWFRMXXZBEPM-SNAICPSHSA-N	C15H23N3O14P2	C[C@@H]1C(=O)C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O	Pyrimidine nucleotide sugars	205.295946
D-myo-Inositol 1,2-cyclic phosphate|C04299	241.011854	-1	[M-H]-	SXHMVNXROAUURW-FTYOSCRSSA-N	C6H11O8P	[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O	Organic phosphoric acids and derivatives	141.7804017
D-myo-Inositol 1,2-cyclic phosphate|C04299	262.993854	-1	[M+Na-2H]-	SXHMVNXROAUURW-FTYOSCRSSA-N	C6H11O8P	[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O	Organic phosphoric acids and derivatives	141.8755604
D-myo-Inositol 1,2-cyclic phosphate|C04299	287.017354	-1	[M+HCOO]-	SXHMVNXROAUURW-FTYOSCRSSA-N	C6H11O8P	[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O	Organic phosphoric acids and derivatives	142.0658801
Estradiol-17alpha 3-D-glucuronoside|C04300	447.2024182	-1	[M-H]-	MUOHJTRCBBDUOW-IZYQOYKJSA-N	C24H32O8	CC12CCC3C(C1CC[C@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	199.8913679
Estradiol-17alpha 3-D-glucuronoside|C04300	469.1844182	-1	[M+Na-2H]-	MUOHJTRCBBDUOW-IZYQOYKJSA-N	C24H32O8	CC12CCC3C(C1CC[C@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	200.7575322
Estradiol-17alpha 3-D-glucuronoside|C04300	493.2079182	-1	[M+HCOO]-	MUOHJTRCBBDUOW-IZYQOYKJSA-N	C24H32O8	CC12CCC3C(C1CC[C@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	201.8616172
N(alpha)-t-Butoxycarbonyl-L-leucine|C04301	230.1397583	-1	[M-H]-	MDXGYYOJGPFFJL-QMMMGPOBSA-N	C11H21NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C	Leucine and derivatives	155.6473874
N(alpha)-t-Butoxycarbonyl-L-leucine|C04301	252.1217583	-1	[M+Na-2H]-	MDXGYYOJGPFFJL-QMMMGPOBSA-N	C11H21NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C	Leucine and derivatives	156.8098673
N(alpha)-t-Butoxycarbonyl-L-leucine|C04301	276.1452583	-1	[M+HCOO]-	MDXGYYOJGPFFJL-QMMMGPOBSA-N	C11H21NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C	Leucine and derivatives	158.1793385
N-(5-Phospho-D-ribosyl)anthranilate|C04302	348.0489679	-1	[M-H]-	PMFMJXPRNJUYMB-GWOFURMSSA-N	C12H16NO9P	C1=CC=C(C(=C1)C(=O)O)N[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pentose phosphates	170.1784092
N-(5-Phospho-D-ribosyl)anthranilate|C04302	370.0309679	-1	[M+Na-2H]-	PMFMJXPRNJUYMB-GWOFURMSSA-N	C12H16NO9P	C1=CC=C(C(=C1)C(=O)O)N[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pentose phosphates	170.1235883
N-(5-Phospho-D-ribosyl)anthranilate|C04302	394.0544679	-1	[M+HCOO]-	PMFMJXPRNJUYMB-GWOFURMSSA-N	C12H16NO9P	C1=CC=C(C(=C1)C(=O)O)N[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pentose phosphates	170.1874755
N-Benzoyl-D-arginine-4-nitroanilide|C04303	397.1629534	-1	[M-H]-	RKDYKIHMFYAPMZ-MRXNPFEDSA-N	C19H22N6O4	C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	Hippuric acids and derivatives	188.4067338
N-Benzoyl-D-arginine-4-nitroanilide|C04303	419.1449534	-1	[M+Na-2H]-	RKDYKIHMFYAPMZ-MRXNPFEDSA-N	C19H22N6O4	C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	Hippuric acids and derivatives	188.6489946
N-Benzoyl-D-arginine-4-nitroanilide|C04303	443.1684534	-1	[M+HCOO]-	RKDYKIHMFYAPMZ-MRXNPFEDSA-N	C19H22N6O4	C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	Hippuric acids and derivatives	189.0537499
P1,P2-Bis(5'-adenosyl) triphosphate|C04307	755.0746349	-1	[M-H]-	ARWCWVFBZSAGRB-UWWQKWQGSA-N	C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)OP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	232.8334227
P1,P2-Bis(5'-adenosyl) triphosphate|C04307	777.0566349	-1	[M+Na-2H]-	ARWCWVFBZSAGRB-UWWQKWQGSA-N	C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)OP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	235.0817514
P1,P2-Bis(5'-adenosyl) triphosphate|C04307	801.0801349	-1	[M+HCOO]-	ARWCWVFBZSAGRB-UWWQKWQGSA-N	C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)OP(=O)(O)O)O)O	Purine ribonucleoside triphosphates	237.6623184
Phosphoenol-4-deoxy-3-tetrulosonate|C04309	196.9856393	-1	[M-H]-	FPQJGWWGSNGINK-UHFFFAOYSA-N	C4H7O7P	C=C(C(C(=O)O)O)OP(=O)(O)O	Hydroxy fatty acids	132.1045964
Phosphoenol-4-deoxy-3-tetrulosonate|C04309	218.9676393	-1	[M+Na-2H]-	FPQJGWWGSNGINK-UHFFFAOYSA-N	C4H7O7P	C=C(C(C(=O)O)O)OP(=O)(O)O	Hydroxy fatty acids	133.6255939
Phosphoenol-4-deoxy-3-tetrulosonate|C04309	242.9911393	-1	[M+HCOO]-	FPQJGWWGSNGINK-UHFFFAOYSA-N	C4H7O7P	C=C(C(C(=O)O)O)OP(=O)(O)O	Hydroxy fatty acids	135.3543175
cis-1,2-Dihydronaphthalene-1,2-diol|C04314	161.0607796	-1	[M-H]-	QPUHWUSUBHNZCG-VHSXEESVSA-N	C10H10O2	C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O	Naphthalenes	134.3628426
cis-1,2-Dihydronaphthalene-1,2-diol|C04314	183.0427796	-1	[M+Na-2H]-	QPUHWUSUBHNZCG-VHSXEESVSA-N	C10H10O2	C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O	Naphthalenes	135.0248883
cis-1,2-Dihydronaphthalene-1,2-diol|C04314	207.0662796	-1	[M+HCOO]-	QPUHWUSUBHNZCG-VHSXEESVSA-N	C10H10O2	C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O	Naphthalenes	135.8248528
(1-Hydroxycyclohexan-1-yl)acetyl-CoA|C04316	906.191639	-1	[M-H]-	PWNCFVRYBIYOCK-SVHODSNWSA-N	C29H48N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4(CCCCC4)O)O	Acyl CoAs	258.6028243
(1-Hydroxycyclohexan-1-yl)acetyl-CoA|C04316	928.173639	-1	[M+Na-2H]-	PWNCFVRYBIYOCK-SVHODSNWSA-N	C29H48N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4(CCCCC4)O)O	Acyl CoAs	263.1489774
(1-Hydroxycyclohexan-1-yl)acetyl-CoA|C04316	952.197139	-1	[M+HCOO]-	PWNCFVRYBIYOCK-SVHODSNWSA-N	C29H48N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4(CCCCC4)O)O	Acyl CoAs	268.1666378
11-O-Demethyl-17-O-deacetylvindoline|C04318	399.1925222	-1	[M-H]-	MNCVVTFLNVITRD-RLFCDOPRSA-N	C22H28N2O5	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C	Plumeran-type alkaloids	199.4083993
11-O-Demethyl-17-O-deacetylvindoline|C04318	421.1745222	-1	[M+Na-2H]-	MNCVVTFLNVITRD-RLFCDOPRSA-N	C22H28N2O5	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C	Plumeran-type alkaloids	199.7025185
11-O-Demethyl-17-O-deacetylvindoline|C04318	445.1980222	-1	[M+HCOO]-	MNCVVTFLNVITRD-RLFCDOPRSA-N	C22H28N2O5	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C	Plumeran-type alkaloids	200.1755088
3,5-Dichloro-4-hydroxyphenylpyruvate|C04323	246.9570141	-1	[M-H]-	NPVWMTXVBADMFC-UHFFFAOYSA-N	C9H6Cl2O4	C1=C(C=C(C(=C1Cl)O)Cl)CC(=O)C(=O)O	NA	144.0331431
3,5-Dichloro-4-hydroxyphenylpyruvate|C04323	268.9390141	-1	[M+Na-2H]-	NPVWMTXVBADMFC-UHFFFAOYSA-N	C9H6Cl2O4	C1=C(C=C(C(=C1Cl)O)Cl)CC(=O)C(=O)O	NA	144.4352259
3,5-Dichloro-4-hydroxyphenylpyruvate|C04323	292.9625141	-1	[M+HCOO]-	NPVWMTXVBADMFC-UHFFFAOYSA-N	C9H6Cl2O4	C1=C(C=C(C(=C1Cl)O)Cl)CC(=O)C(=O)O	NA	144.9685887
(1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxylate|C04324	201.0040526	-1	[M-H]-	QWLUKZXOQAQUFQ-DXLKSGPOSA-N	C7H6O7	C(=C(\C=C(/C(=O)O)\O)/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	134.8457237
(1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxylate|C04324	222.9860526	-1	[M+Na-2H]-	QWLUKZXOQAQUFQ-DXLKSGPOSA-N	C7H6O7	C(=C(\C=C(/C(=O)O)\O)/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	135.6857092
(1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxylate|C04324	247.0095526	-1	[M+HCOO]-	QWLUKZXOQAQUFQ-DXLKSGPOSA-N	C7H6O7	C(=C(\C=C(/C(=O)O)\O)/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	136.6829016
4-Methyl-5-(2-phosphooxyethyl)thiazole|C04327	221.9995155	-1	[M-H]-	OCYMERZCMYJQQO-UHFFFAOYSA-N	C6H10NO4PS	CC1=C(SC=N1)CCOP(=O)(O)O	4,5-disubstituted thiazoles	143.2768693
4-Methyl-5-(2-phosphooxyethyl)thiazole|C04327	243.9815155	-1	[M+Na-2H]-	OCYMERZCMYJQQO-UHFFFAOYSA-N	C6H10NO4PS	CC1=C(SC=N1)CCOP(=O)(O)O	4,5-disubstituted thiazoles	144.307008
4-Methyl-5-(2-phosphooxyethyl)thiazole|C04327	268.0050155	-1	[M+HCOO]-	OCYMERZCMYJQQO-UHFFFAOYSA-N	C6H10NO4PS	CC1=C(SC=N1)CCOP(=O)(O)O	4,5-disubstituted thiazoles	145.5153482
5,10-Methenyltetrahydromethanopterin|C04330	786.2478413	-1	[M-H]-	RANKJVUGLXUXOL-CAFBYHECSA-O	C31H44N6O16P	C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C	Pentose phosphates	253.4573311
5,10-Methenyltetrahydromethanopterin|C04330	808.2298413	-1	[M+Na-2H]-	RANKJVUGLXUXOL-CAFBYHECSA-O	C31H44N6O16P	C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C	Pentose phosphates	257.3246922
5,10-Methenyltetrahydromethanopterin|C04330	832.2533413	-1	[M+HCOO]-	RANKJVUGLXUXOL-CAFBYHECSA-O	C31H44N6O16P	C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C	Pentose phosphates	261.6538911
6,7-Dimethyl-8-(D-ribityl)lumazine|C04332	325.1153344	-1	[M-H]-	SXDXRJZUAJBNFL-XKSSXDPKSA-N	C13H18N4O6	CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C	Pteridines and derivatives	173.0307552
6,7-Dimethyl-8-(D-ribityl)lumazine|C04332	347.0973344	-1	[M+Na-2H]-	SXDXRJZUAJBNFL-XKSSXDPKSA-N	C13H18N4O6	CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C	Pteridines and derivatives	173.0188579
6,7-Dimethyl-8-(D-ribityl)lumazine|C04332	371.1208344	-1	[M+HCOO]-	SXDXRJZUAJBNFL-XKSSXDPKSA-N	C13H18N4O6	CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C	Pteridines and derivatives	173.12855
Bis-D-fructose 2',1:2,1'-dianhydride|C04333	323.098347	-1	[M-H]-	DKOQIDXJOZQKIG-IYDDCBTQSA-N	C12H20O10	C1[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)OC[C@@]3(O1)[C@H]([C@@H]([C@H](O3)CO)O)O	Disaccharides	172.5410235
Bis-D-fructose 2',1:2,1'-dianhydride|C04333	345.080347	-1	[M+Na-2H]-	DKOQIDXJOZQKIG-IYDDCBTQSA-N	C12H20O10	C1[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)OC[C@@]3(O1)[C@H]([C@@H]([C@H](O3)CO)O)O	Disaccharides	172.0248208
Bis-D-fructose 2',1:2,1'-dianhydride|C04333	369.103847	-1	[M+HCOO]-	DKOQIDXJOZQKIG-IYDDCBTQSA-N	C12H20O10	C1[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)OC[C@@]3(O1)[C@H]([C@@H]([C@H](O3)CO)O)O	Disaccharides	171.5874336
N(alpha)-Benzyloxycarbonyl-L-leucine|C04335	264.1241082	-1	[M-H]-	USPFMEKVPDBMCG-LBPRGKRZSA-N	C14H19NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1	Leucine and derivatives	164.0043484
N(alpha)-Benzyloxycarbonyl-L-leucine|C04335	286.1061082	-1	[M+Na-2H]-	USPFMEKVPDBMCG-LBPRGKRZSA-N	C14H19NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1	Leucine and derivatives	164.3171284
N(alpha)-Benzyloxycarbonyl-L-leucine|C04335	310.1296082	-1	[M+HCOO]-	USPFMEKVPDBMCG-LBPRGKRZSA-N	C14H19NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1	Leucine and derivatives	164.7707505
N-Glycolyl-D-mannosamine 6-phosphate|C04336	316.0438825	-1	[M-H]-	VKPOEZPMXKUZBS-BOSCHMPASA-N	C8H16NO10P	C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)NC(=O)CO)O)O)OP(=O)(O)O	Acylaminosugars	162.281235
N-Glycolyl-D-mannosamine 6-phosphate|C04336	338.0258825	-1	[M+Na-2H]-	VKPOEZPMXKUZBS-BOSCHMPASA-N	C8H16NO10P	C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)NC(=O)CO)O)O)OP(=O)(O)O	Acylaminosugars	162.2311216
N-Glycolyl-D-mannosamine 6-phosphate|C04336	362.0493825	-1	[M+HCOO]-	VKPOEZPMXKUZBS-BOSCHMPASA-N	C8H16NO10P	C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)NC(=O)CO)O)O)OP(=O)(O)O	Acylaminosugars	162.2934339
N(omega)-Nitro-L-arginine methyl ester|C04337	232.1051041	-1	[M-H]-	KCWZGJVSDFYRIX-YFKPBYRVSA-N	C7H15N5O4	COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N	Arginine and derivatives	151.3843528
N(omega)-Nitro-L-arginine methyl ester|C04337	254.0871041	-1	[M+Na-2H]-	KCWZGJVSDFYRIX-YFKPBYRVSA-N	C7H15N5O4	COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N	Arginine and derivatives	152.1971526
N(omega)-Nitro-L-arginine methyl ester|C04337	278.1106041	-1	[M+HCOO]-	KCWZGJVSDFYRIX-YFKPBYRVSA-N	C7H15N5O4	COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N	Arginine and derivatives	153.182238
L-Malyl-CoA|C04348	882.1188679	-1	[M-H]-	HJQWLHMLMCDAEL-ZTGLTYRUSA-N	C25H40N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C(=O)O)O)O	(R)-3-hydroxyacyl CoAs	259.661697
L-Malyl-CoA|C04348	904.1008679	-1	[M+Na-2H]-	HJQWLHMLMCDAEL-ZTGLTYRUSA-N	C25H40N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C(=O)O)O)O	(R)-3-hydroxyacyl CoAs	263.7710686
L-Malyl-CoA|C04348	928.1243679	-1	[M+HCOO]-	HJQWLHMLMCDAEL-ZTGLTYRUSA-N	C25H40N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C(=O)O)O)O	(R)-3-hydroxyacyl CoAs	268.3262833
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate|C04349	175.024788	-1	[M-H]-	IBGYNIRCYXIAON-VKHMYHEASA-N	C6H8O6	C([C@@H](C(=O)CO)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	130.3396425
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate|C04349	197.006788	-1	[M+Na-2H]-	IBGYNIRCYXIAON-VKHMYHEASA-N	C6H8O6	C([C@@H](C(=O)CO)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	131.692642
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate|C04349	221.030288	-1	[M+HCOO]-	IBGYNIRCYXIAON-VKHMYHEASA-N	C6H8O6	C([C@@H](C(=O)CO)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	133.2435616
(E)-4-Hydroxyphenylacetaldehyde oxime|C04350	150.0560286	-1	[M-H]-	TVXJJNJGTDWFLD-RMKNXTFCSA-N	C8H9NO2	C1=CC(=CC=C1C/C=N/O)O	1-hydroxy-2-unsubstituted benzenoids	131.572899
(E)-4-Hydroxyphenylacetaldehyde oxime|C04350	172.0380286	-1	[M+Na-2H]-	TVXJJNJGTDWFLD-RMKNXTFCSA-N	C8H9NO2	C1=CC(=CC=C1C/C=N/O)O	1-hydroxy-2-unsubstituted benzenoids	132.8731475
(E)-4-Hydroxyphenylacetaldehyde oxime|C04350	196.0615286	-1	[M+HCOO]-	TVXJJNJGTDWFLD-RMKNXTFCSA-N	C8H9NO2	C1=CC(=CC=C1C/C=N/O)O	1-hydroxy-2-unsubstituted benzenoids	134.3664051
(R)-2-Methylimino-1-phenylpropan-1-ol|C04351	162.0924141	-1	[M-H]-	WJOBFSVTSCWIDG-JTQLQIEISA-N	C10H13NO	CC(=NC)[C@@H](C1=CC=CC=C1)O	Phenylpropanes	137.678525
(R)-2-Methylimino-1-phenylpropan-1-ol|C04351	184.0744141	-1	[M+Na-2H]-	WJOBFSVTSCWIDG-JTQLQIEISA-N	C10H13NO	CC(=NC)[C@@H](C1=CC=CC=C1)O	Phenylpropanes	138.8848759
(R)-2-Methylimino-1-phenylpropan-1-ol|C04351	208.0979141	-1	[M+HCOO]-	WJOBFSVTSCWIDG-JTQLQIEISA-N	C10H13NO	CC(=NC)[C@@H](C1=CC=CC=C1)O	Phenylpropanes	140.2849454
(R)-4'-Phosphopantothenoyl-L-cysteine|C04352	401.0788881	-1	[M-H]-	XQYALQVLCNHCFT-CBAPKCEASA-N	C12H23N2O9PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O	Hybrid peptides	183.1152793
(R)-4'-Phosphopantothenoyl-L-cysteine|C04352	423.0608881	-1	[M+Na-2H]-	XQYALQVLCNHCFT-CBAPKCEASA-N	C12H23N2O9PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O	Hybrid peptides	184.0851839
(R)-4'-Phosphopantothenoyl-L-cysteine|C04352	447.0843881	-1	[M+HCOO]-	XQYALQVLCNHCFT-CBAPKCEASA-N	C12H23N2O9PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O	Hybrid peptides	185.2751466
1,2-beta-D-Glucuronosyl-D-glucuronate|C04354	369.0674408	-1	[M-H]-	IMNADAQGVSDVMI-MUAZRATOSA-N	C12H18O13	[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)C(=O)O)O)O)C(=O)O)O)O	O-glucuronides	176.2933696
1,2-beta-D-Glucuronosyl-D-glucuronate|C04354	391.0494408	-1	[M+Na-2H]-	IMNADAQGVSDVMI-MUAZRATOSA-N	C12H18O13	[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)C(=O)O)O)O)C(=O)O)O)O	O-glucuronides	175.7209708
1,2-beta-D-Glucuronosyl-D-glucuronate|C04354	415.0729408	-1	[M+HCOO]-	IMNADAQGVSDVMI-MUAZRATOSA-N	C12H18O13	[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)C(=O)O)O)O)C(=O)O)O)O	O-glucuronides	175.2284027
1-Deoxy-D-altro-heptulose 7-phosphate|C04359	273.0380688	-1	[M-H]-	QIIZYFWCULOBMW-GBNDHIKLSA-N	C7H15O9P	CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	151.8217599
1-Deoxy-D-altro-heptulose 7-phosphate|C04359	295.0200688	-1	[M+Na-2H]-	QIIZYFWCULOBMW-GBNDHIKLSA-N	C7H15O9P	CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	152.3736076
1-Deoxy-D-altro-heptulose 7-phosphate|C04359	319.0435688	-1	[M+HCOO]-	QIIZYFWCULOBMW-GBNDHIKLSA-N	C7H15O9P	CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	153.0814062
1-O,2-O,6-O-Trigalloyl-beta-D-glucose|C04360	635.0889641	-1	[M-H]-	LLENXGNWVNSBQG-VFTFQOQOSA-N	C27H24O18	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O	Tannins	225.5529243
1-O,2-O,6-O-Trigalloyl-beta-D-glucose|C04360	657.0709641	-1	[M+Na-2H]-	LLENXGNWVNSBQG-VFTFQOQOSA-N	C27H24O18	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O	Tannins	227.3004794
1-O,2-O,6-O-Trigalloyl-beta-D-glucose|C04360	681.0944641	-1	[M+HCOO]-	LLENXGNWVNSBQG-VFTFQOQOSA-N	C27H24O18	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O	Tannins	229.3503957
3-(2-Carboxyethenyl)-cis,cis-muconate|C04366	211.024788	-1	[M-H]-	WKDXBDTUVVLFQV-JUBDMUOYSA-N	C9H8O6	C(=C/C(=O)O)\C(=CC(=O)O)/C=C\C(=O)O	Tricarboxylic acids and derivatives	140.3792015
3-(2-Carboxyethenyl)-cis,cis-muconate|C04366	233.006788	-1	[M+Na-2H]-	WKDXBDTUVVLFQV-JUBDMUOYSA-N	C9H8O6	C(=C/C(=O)O)\C(=CC(=O)O)/C=C\C(=O)O	Tricarboxylic acids and derivatives	141.0636963
3-(2-Carboxyethenyl)-cis,cis-muconate|C04366	257.030288	-1	[M+HCOO]-	WKDXBDTUVVLFQV-JUBDMUOYSA-N	C9H8O6	C(=C/C(=O)O)\C(=CC(=O)O)/C=C\C(=O)O	Tricarboxylic acids and derivatives	141.9004061
3-(3,5-Diiodo-4-hydroxyphenyl)lactate|C04367	432.8439048	-1	[M-H]-	ZPJHINFPRQWKIH-UHFFFAOYSA-N	C9H8I2O4	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O	Phenylpropanoic acids	166.1682421
3-(3,5-Diiodo-4-hydroxyphenyl)lactate|C04367	454.8259048	-1	[M+Na-2H]-	ZPJHINFPRQWKIH-UHFFFAOYSA-N	C9H8I2O4	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O	Phenylpropanoic acids	167.6892345
3-(3,5-Diiodo-4-hydroxyphenyl)lactate|C04367	478.8494048	-1	[M+HCOO]-	ZPJHINFPRQWKIH-UHFFFAOYSA-N	C9H8I2O4	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O	Phenylpropanoic acids	169.4556803
3-Amino-3-(4-hydroxyphenyl)propanoate|C04368	180.0665933	-1	[M-H]-	JYPHNHPXFNEZBR-UHFFFAOYSA-N	C9H11NO3	C1=CC(=CC=C1C(CC(=O)O)N)O	Beta amino acids and derivatives	138.708002
3-Amino-3-(4-hydroxyphenyl)propanoate|C04368	202.0485933	-1	[M+Na-2H]-	JYPHNHPXFNEZBR-UHFFFAOYSA-N	C9H11NO3	C1=CC(=CC=C1C(CC(=O)O)N)O	Beta amino acids and derivatives	139.5572013
3-Amino-3-(4-hydroxyphenyl)propanoate|C04368	226.0720933	-1	[M+HCOO]-	JYPHNHPXFNEZBR-UHFFFAOYSA-N	C9H11NO3	C1=CC(=CC=C1C(CC(=O)O)N)O	Beta amino acids and derivatives	140.5700256
3-Mercapto-2-mercaptomethylpropanoate|C04371	150.9892716	-1	[M-H]-	KRHAHEQEKNJCSD-UHFFFAOYSA-N	C4H8O2S2	C(C(CS)C(=O)O)S	Carboxylic acids	134.032861
3-Mercapto-2-mercaptomethylpropanoate|C04371	172.9712716	-1	[M+Na-2H]-	KRHAHEQEKNJCSD-UHFFFAOYSA-N	C4H8O2S2	C(C(CS)C(=O)O)S	Carboxylic acids	137.4181889
3-Mercapto-2-mercaptomethylpropanoate|C04371	196.9947716	-1	[M+HCOO]-	KRHAHEQEKNJCSD-UHFFFAOYSA-N	C4H8O2S2	C(C(CS)C(=O)O)S	Carboxylic acids	141.1644266
5'-Phosphoribosyl-N-formylglycinamide|C04376	313.0442168	-1	[M-H]-	VDXLUNDMVKSKHO-XVFCMESISA-N	C8H15N2O9P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CNC=O)O)O)OP(=O)(O)O	Glycinamide ribonucleotides	162.7806709
5'-Phosphoribosyl-N-formylglycinamide|C04376	335.0262168	-1	[M+Na-2H]-	VDXLUNDMVKSKHO-XVFCMESISA-N	C8H15N2O9P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CNC=O)O)O)OP(=O)(O)O	Glycinamide ribonucleotides	162.7480231
5'-Phosphoribosyl-N-formylglycinamide|C04376	359.0497168	-1	[M+HCOO]-	VDXLUNDMVKSKHO-XVFCMESISA-N	C8H15N2O9P	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CNC=O)O)O)OP(=O)(O)O	Glycinamide ribonucleotides	162.8270937
5,10-Methylenetetrahydromethanopterin|C04377	787.2556664	-1	[M-H]-	GBMIGEWJAPFSQI-CAFBYHECSA-N	C31H45N6O16P	C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C	Pentose phosphates	254.3116817
5,10-Methylenetetrahydromethanopterin|C04377	809.2376664	-1	[M+Na-2H]-	GBMIGEWJAPFSQI-CAFBYHECSA-N	C31H45N6O16P	C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C	Pentose phosphates	258.6900248
5,10-Methylenetetrahydromethanopterin|C04377	833.2611664	-1	[M+HCOO]-	GBMIGEWJAPFSQI-CAFBYHECSA-N	C31H45N6O16P	C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C	Pentose phosphates	263.5657064
7-alpha-D-Ribosyladenine 5'-phosphate|C04378	346.0557845	-1	[M-H]-	NVOIXARBSSLBAS-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	170.2284352
7-alpha-D-Ribosyladenine 5'-phosphate|C04378	368.0377845	-1	[M+Na-2H]-	NVOIXARBSSLBAS-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	169.8109589
7-alpha-D-Ribosyladenine 5'-phosphate|C04378	392.0612845	-1	[M+HCOO]-	NVOIXARBSSLBAS-KQYNXXCUSA-N	C10H14N5O7P	C1=NC2=C(C(=N1)N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	169.4786493
9,11alpha-Epoxypregn-4-ene-3,20-dione|C04379	327.196545	-1	[M-H]-	FFMULFMLARAIRH-OUZKAEIWSA-N	C21H28O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4([C@H]2CCC5=CC(=O)CC[C@@]54C)O3)C	Oxepanes	189.4138017
9,11alpha-Epoxypregn-4-ene-3,20-dione|C04379	349.178545	-1	[M+Na-2H]-	FFMULFMLARAIRH-OUZKAEIWSA-N	C21H28O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4([C@H]2CCC5=CC(=O)CC[C@@]54C)O3)C	Oxepanes	189.5307712
9,11alpha-Epoxypregn-4-ene-3,20-dione|C04379	373.202045	-1	[M+HCOO]-	FFMULFMLARAIRH-OUZKAEIWSA-N	C21H28O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4([C@H]2CCC5=CC(=O)CC[C@@]54C)O3)C	Oxepanes	189.8067263
Dihydrostreptomycin 3'alpha-phosphate|C04382	662.2403506	-1	[M-H]-	SEGYNYCECWFUID-HZYVHMACSA-N	C21H42N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(COP(=O)(O)O)O	NA	242.820702
Dihydrostreptomycin 3'alpha-phosphate|C04382	684.2223506	-1	[M+Na-2H]-	SEGYNYCECWFUID-HZYVHMACSA-N	C21H42N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(COP(=O)(O)O)O	NA	244.6918494
Dihydrostreptomycin 3'alpha-phosphate|C04382	708.2458506	-1	[M+HCOO]-	SEGYNYCECWFUID-HZYVHMACSA-N	C21H42N7O15P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(COP(=O)(O)O)O	NA	246.8873378
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)|C04385	485.1089117	-1	[M-H]-	OHNRTHKUHQUYJX-XWXRQGFWSA-N	C24H22O11	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O	NA	207.8369744
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)|C04385	507.0909117	-1	[M+Na-2H]-	OHNRTHKUHQUYJX-XWXRQGFWSA-N	C24H22O11	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O	NA	208.5650218
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)|C04385	531.1144117	-1	[M+HCOO]-	OHNRTHKUHQUYJX-XWXRQGFWSA-N	C24H22O11	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O	NA	209.5199707
N6-Acetyl-LL-2,6-diaminoheptanedioate|C04390	231.0986217	-1	[M-H]-	KYVLWJXMCBZDRL-BQBZGAKWSA-N	C9H16N2O5	CC(=O)N[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O	N-acyl-L-alpha-amino acids	149.4313366
N6-Acetyl-LL-2,6-diaminoheptanedioate|C04390	253.0806217	-1	[M+Na-2H]-	KYVLWJXMCBZDRL-BQBZGAKWSA-N	C9H16N2O5	CC(=O)N[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O	N-acyl-L-alpha-amino acids	150.0391566
N6-Acetyl-LL-2,6-diaminoheptanedioate|C04390	277.1041217	-1	[M+HCOO]-	KYVLWJXMCBZDRL-BQBZGAKWSA-N	C9H16N2O5	CC(=O)N[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O	N-acyl-L-alpha-amino acids	150.8035536
P1,P4-Bis(5'-xanthosyl) tetraphosphate|C04392	868.9988258	-1	[M-H]-	PNTZPNDMKHCLNV-MHARETSRSA-N	C20H26N8O23P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=O)NC6=O)O)O)O)O)NC(=O)NC2=O	(5'->5')-dinucleotides	245.9373033
P1,P4-Bis(5'-xanthosyl) tetraphosphate|C04392	890.9808258	-1	[M+Na-2H]-	PNTZPNDMKHCLNV-MHARETSRSA-N	C20H26N8O23P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=O)NC6=O)O)O)O)O)NC(=O)NC2=O	(5'->5')-dinucleotides	248.9383302
P1,P4-Bis(5'-xanthosyl) tetraphosphate|C04392	915.0043258	-1	[M+HCOO]-	PNTZPNDMKHCLNV-MHARETSRSA-N	C20H26N8O23P4	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=O)NC6=O)O)O)O)O)NC(=O)NC2=O	(5'->5')-dinucleotides	252.3093312
S-Methyl-3-phospho-1-thio-D-glycerate|C04399	214.9784457	-1	[M-H]-	VSSDMJHMYISZJU-GSVOUGTGSA-N	C4H9O6PS	CSC(=O)[C@@H](COP(=O)(O)O)O	Monoalkyl phosphates	140.0984358
S-Methyl-3-phospho-1-thio-D-glycerate|C04399	236.9604457	-1	[M+Na-2H]-	VSSDMJHMYISZJU-GSVOUGTGSA-N	C4H9O6PS	CSC(=O)[C@@H](COP(=O)(O)O)O	Monoalkyl phosphates	141.7790272
S-Methyl-3-phospho-1-thio-D-glycerate|C04399	260.9839457	-1	[M+HCOO]-	VSSDMJHMYISZJU-GSVOUGTGSA-N	C4H9O6PS	CSC(=O)[C@@H](COP(=O)(O)O)O	Monoalkyl phosphates	143.6858588
beta-D-Glucosyl-1-phosphoundecaprenol|C04403	1007.711022	-1	[M-H]-	IGWCSVFNNDSUBK-AHBBERBXSA-N	C61H101O9P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenyl phospho carbohydrates	230.1656902
beta-D-Glucosyl-1-phosphoundecaprenol|C04403	1029.693022	-1	[M+Na-2H]-	IGWCSVFNNDSUBK-AHBBERBXSA-N	C61H101O9P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenyl phospho carbohydrates	233.5768485
beta-D-Glucosyl-1-phosphoundecaprenol|C04403	1053.716522	-1	[M+HCOO]-	IGWCSVFNNDSUBK-AHBBERBXSA-N	C61H101O9P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenyl phospho carbohydrates	237.3054069
trans-4-Hydroxycyclohexanecarboxylate|C04404	143.0713443	-1	[M-H]-	HCFRWBBJISAZNK-UHFFFAOYSA-N	C7H12O3	C1CC(CCC1C(=O)O)O	Cyclohexanols	130.6019817
trans-4-Hydroxycyclohexanecarboxylate|C04404	165.0533443	-1	[M+Na-2H]-	HCFRWBBJISAZNK-UHFFFAOYSA-N	C7H12O3	C1CC(CCC1C(=O)O)O	Cyclohexanols	132.3737123
trans-4-Hydroxycyclohexanecarboxylate|C04404	189.0768443	-1	[M+HCOO]-	HCFRWBBJISAZNK-UHFFFAOYSA-N	C7H12O3	C1CC(CCC1C(=O)O)O	Cyclohexanols	134.3759578
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA|C04405	866.1603388	-1	[M-H]-	PEKYNTFSOBAABV-LQUDNSJZSA-N	C26H44N7O18P3S	C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	(S)-3-hydroxyacyl CoAs	257.8028197
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA|C04405	888.1423388	-1	[M+Na-2H]-	PEKYNTFSOBAABV-LQUDNSJZSA-N	C26H44N7O18P3S	C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	(S)-3-hydroxyacyl CoAs	262.1473999
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA|C04405	912.1658388	-1	[M+HCOO]-	PEKYNTFSOBAABV-LQUDNSJZSA-N	C26H44N7O18P3S	C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	(S)-3-hydroxyacyl CoAs	266.958801
2-Amino-3-carboxymuconate semialdehyde|C04409	184.0251224	-1	[M-H]-	KACPVQQHDVBVFC-OIFXTYEKSA-N	C7H7NO5	C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=O	Alpha amino acids	132.8470294
2-Amino-3-carboxymuconate semialdehyde|C04409	206.0071224	-1	[M+Na-2H]-	KACPVQQHDVBVFC-OIFXTYEKSA-N	C7H7NO5	C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=O	Alpha amino acids	133.9418357
2-Amino-3-carboxymuconate semialdehyde|C04409	230.0306224	-1	[M+HCOO]-	KACPVQQHDVBVFC-OIFXTYEKSA-N	C7H7NO5	C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=O	Alpha amino acids	135.2139815
(2R,3S)-3-Isopropylmalate|C04411	175.0611736	-1	[M-H]-	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	C7H12O5	CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	134.4538408
(2R,3S)-3-Isopropylmalate|C04411	197.0431736	-1	[M+Na-2H]-	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	C7H12O5	CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	136.0991146
(2R,3S)-3-Isopropylmalate|C04411	221.0666736	-1	[M+HCOO]-	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	C7H12O5	CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	137.9684035
4-O-beta-D-Glucosyl-4-hydroxycinnamate|C04415	325.0928677	-1	[M-H]-	LJFYQZQUAULRDF-FDGSXQGBSA-N	C15H18O8	C1=CC(=CC=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	173.1072608
4-O-beta-D-Glucosyl-4-hydroxycinnamate|C04415	347.0748677	-1	[M+Na-2H]-	LJFYQZQUAULRDF-FDGSXQGBSA-N	C15H18O8	C1=CC(=CC=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	173.1190951
4-O-beta-D-Glucosyl-4-hydroxycinnamate|C04415	371.0983677	-1	[M+HCOO]-	LJFYQZQUAULRDF-FDGSXQGBSA-N	C15H18O8	C1=CC(=CC=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	173.2625798
5alpha-Ergosta-7,22-diene-3beta,5-diol|C04416	413.3424811	-1	[M-H]-	KKCUYJKFHVZXJO-AWKCEKCTSA-N	C28H46O2	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C	Ergosterols and derivatives	206.6641771
5alpha-Ergosta-7,22-diene-3beta,5-diol|C04416	435.3244811	-1	[M+Na-2H]-	KKCUYJKFHVZXJO-AWKCEKCTSA-N	C28H46O2	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C	Ergosterols and derivatives	208.689275
5alpha-Ergosta-7,22-diene-3beta,5-diol|C04416	459.3479811	-1	[M+HCOO]-	KKCUYJKFHVZXJO-AWKCEKCTSA-N	C28H46O2	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C	Ergosterols and derivatives	211.0723716
N-Acetyl-L-phenylalanyl-L-diiodotyrosine|C04418	620.9388679	-1	[M-H]-	DWIHCEZUWCRUES-IRXDYDNUSA-N	C20H20I2N2O5	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC(=C(C(=C2)I)O)I)C(=O)O	Dipeptides	212.6158321
N-Acetyl-L-phenylalanyl-L-diiodotyrosine|C04418	642.9208679	-1	[M+Na-2H]-	DWIHCEZUWCRUES-IRXDYDNUSA-N	C20H20I2N2O5	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC(=C(C(=C2)I)O)I)C(=O)O	Dipeptides	214.4262937
N-Acetyl-L-phenylalanyl-L-diiodotyrosine|C04418	666.9443679	-1	[M+HCOO]-	DWIHCEZUWCRUES-IRXDYDNUSA-N	C20H20I2N2O5	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC(=C(C(=C2)I)O)I)C(=O)O	Dipeptides	216.5393118
D-Fructofuranose 1,2':2,3'-dianhydride|C04420	323.098347	-1	[M-H]-	KSRQDWNGXKYIDO-IYDDCBTQSA-N	C12H20O10	C1[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O	C-glycosyl compounds	171.9254726
D-Fructofuranose 1,2':2,3'-dianhydride|C04420	345.080347	-1	[M+Na-2H]-	KSRQDWNGXKYIDO-IYDDCBTQSA-N	C12H20O10	C1[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O	C-glycosyl compounds	171.3873669
D-Fructofuranose 1,2':2,3'-dianhydride|C04420	369.103847	-1	[M+HCOO]-	KSRQDWNGXKYIDO-IYDDCBTQSA-N	C12H20O10	C1[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O	C-glycosyl compounds	170.9250539
N-Succinyl-LL-2,6-diaminoheptanedioate|C04421	289.1041011	-1	[M-H]-	GLXUWZBUPATPBR-BQBZGAKWSA-N	C11H18N2O7	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O	N-acyl-L-alpha-amino acids	164.1686091
N-Succinyl-LL-2,6-diaminoheptanedioate|C04421	311.0861011	-1	[M+Na-2H]-	GLXUWZBUPATPBR-BQBZGAKWSA-N	C11H18N2O7	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O	N-acyl-L-alpha-amino acids	164.3891088
N-Succinyl-LL-2,6-diaminoheptanedioate|C04421	335.1096011	-1	[M+HCOO]-	GLXUWZBUPATPBR-BQBZGAKWSA-N	C11H18N2O7	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O	N-acyl-L-alpha-amino acids	164.74907
Nicotinamide hypoxanthine dinucleotide|C04423	664.0936626	-1	[M-H]-	DGVSIBCCYUVRNA-NNYOXOHSSA-O	C21H27N6O15P2	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4NC=NC5=O)O)O)O)O)C(=O)N	NA	216.9991124
Nicotinamide hypoxanthine dinucleotide|C04423	686.0756626	-1	[M+Na-2H]-	DGVSIBCCYUVRNA-NNYOXOHSSA-O	C21H27N6O15P2	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4NC=NC5=O)O)O)O)O)C(=O)N	NA	218.3228583
Nicotinamide hypoxanthine dinucleotide|C04423	710.0991626	-1	[M+HCOO]-	DGVSIBCCYUVRNA-NNYOXOHSSA-O	C21H27N6O15P2	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4NC=NC5=O)O)O)O)O)C(=O)N	NA	219.9157256
S-(2-Methylpropanoyl)-dihydrolipoamide|C04424	276.1097212	-1	[M-H]-	UEFURMXXHJCLJP-UHFFFAOYSA-N	C12H23NO2S2	CC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty amides	168.1955214
S-(2-Methylpropanoyl)-dihydrolipoamide|C04424	298.0917212	-1	[M+Na-2H]-	UEFURMXXHJCLJP-UHFFFAOYSA-N	C12H23NO2S2	CC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty amides	169.5275594
S-(2-Methylpropanoyl)-dihydrolipoamide|C04424	322.1152212	-1	[M+HCOO]-	UEFURMXXHJCLJP-UHFFFAOYSA-N	C12H23NO2S2	CC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty amides	171.1027545
S-Adenosyl-4-methylthio-2-oxobutanoate|C04425	397.1061295	-1	[M-H]-	UOKVQQMBGVMXPU-CJPDYEHRSA-O	C15H20N5O6S	C[S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	181.2188495
S-Adenosyl-4-methylthio-2-oxobutanoate|C04425	419.0881295	-1	[M+Na-2H]-	UOKVQQMBGVMXPU-CJPDYEHRSA-O	C15H20N5O6S	C[S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	181.1816247
S-Adenosyl-4-methylthio-2-oxobutanoate|C04425	443.1116295	-1	[M+HCOO]-	UOKVQQMBGVMXPU-CJPDYEHRSA-O	C15H20N5O6S	C[S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxy-5'-thionucleosides	181.2802705
UDP-N-acetyl-D-galactosamine 4-sulfate|C04426	686.0310847	-1	[M-H]-	ITVFJXYJMFKBES-ACMLXWNCSA-N	C17H27N3O20P2S	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)OS(=O)(=O)O)O	Pyrimidine nucleotide sugars	228.3443575
UDP-N-acetyl-D-galactosamine 4-sulfate|C04426	708.0130847	-1	[M+Na-2H]-	ITVFJXYJMFKBES-ACMLXWNCSA-N	C17H27N3O20P2S	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)OS(=O)(=O)O)O	Pyrimidine nucleotide sugars	230.3816445
UDP-N-acetyl-D-galactosamine 4-sulfate|C04426	732.0365847	-1	[M+HCOO]-	ITVFJXYJMFKBES-ACMLXWNCSA-N	C17H27N3O20P2S	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)OS(=O)(=O)O)O	Pyrimidine nucleotide sugars	232.7448237
alpha-D-Galactosyl-N-acetyllactosamine|C04428	544.1882843	-1	[M-H]-	DOTQRWNRHKNWIL-MOBJFDSMSA-N	C20H35NO16	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O	NA	215.7921517
alpha-D-Galactosyl-N-acetyllactosamine|C04428	566.1702843	-1	[M+Na-2H]-	DOTQRWNRHKNWIL-MOBJFDSMSA-N	C20H35NO16	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O	NA	216.3765477
alpha-D-Galactosyl-N-acetyllactosamine|C04428	590.1937843	-1	[M+HCOO]-	DOTQRWNRHKNWIL-MOBJFDSMSA-N	C20H35NO16	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O	NA	217.1769773
cis-4-Carboxymethylenebut-2-en-4-olide|C04431	139.0036586	-1	[M-H]-	AYFXPGXAZMFWNH-ONEGZZNKSA-N	C6H4O4	C\1=CC(=O)O/C1=C/C(=O)O	Butenolides	123.4113411
cis-4-Carboxymethylenebut-2-en-4-olide|C04431	160.9856586	-1	[M+Na-2H]-	AYFXPGXAZMFWNH-ONEGZZNKSA-N	C6H4O4	C\1=CC(=O)O/C1=C/C(=O)O	Butenolides	124.9476147
cis-4-Carboxymethylenebut-2-en-4-olide|C04431	185.0091586	-1	[M+HCOO]-	AYFXPGXAZMFWNH-ONEGZZNKSA-N	C6H4O4	C\1=CC(=O)O/C1=C/C(=O)O	Butenolides	126.6880042
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol|C04433	169.12338	-1	[M-H]-	NSMIMJYEKVSYMT-RMKNXTFCSA-N	C10H18O2	C/C(=C\CCC(C)(C=C)O)/CO	Acyclic monoterpenoids	141.2310045
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol|C04433	191.10538	-1	[M+Na-2H]-	NSMIMJYEKVSYMT-RMKNXTFCSA-N	C10H18O2	C/C(=C\CCC(C)(C=C)O)/CO	Acyclic monoterpenoids	142.9861906
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol|C04433	215.12888	-1	[M+HCOO]-	NSMIMJYEKVSYMT-RMKNXTFCSA-N	C10H18O2	C/C(=C\CCC(C)(C=C)O)/CO	Acyclic monoterpenoids	144.9920035
(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate|C04434	201.0040526	-1	[M-H]-	ODTDYYZJDQGKQT-NSCUHMNNSA-N	C7H6O7	C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O	Tricarboxylic acids and derivatives	135.215157
(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate|C04434	222.9860526	-1	[M+Na-2H]-	ODTDYYZJDQGKQT-NSCUHMNNSA-N	C7H6O7	C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O	Tricarboxylic acids and derivatives	136.0503748
(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate|C04434	247.0095526	-1	[M+HCOO]-	ODTDYYZJDQGKQT-NSCUHMNNSA-N	C7H6O7	C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O	Tricarboxylic acids and derivatives	137.0425394
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal|C04435	151.1128153	-1	[M-H]-	KDMDLRXLBMMBSU-UITAMQMPSA-N	C10H16O	CC(C)C(=C)C/C=C(/C)\C=O	Acyclic monoterpenoids	135.8779599
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal|C04435	173.0948153	-1	[M+Na-2H]-	KDMDLRXLBMMBSU-UITAMQMPSA-N	C10H16O	CC(C)C(=C)C/C=C(/C)\C=O	Acyclic monoterpenoids	137.8555921
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal|C04435	197.1183153	-1	[M+HCOO]-	KDMDLRXLBMMBSU-UITAMQMPSA-N	C10H16O	CC(C)C(=C)C/C=C(/C)\C=O	Acyclic monoterpenoids	140.0951134
1-(5-Phosphoribosyl)imidazole-4-acetate|C04437	337.0442168	-1	[M-H]-	RDQUQBHPMYFYMX-PEBGCTIMSA-N	C10H15N2O9P	C1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC(=O)O	Pentose phosphates	168.2782011
1-(5-Phosphoribosyl)imidazole-4-acetate|C04437	359.0262168	-1	[M+Na-2H]-	RDQUQBHPMYFYMX-PEBGCTIMSA-N	C10H15N2O9P	C1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC(=O)O	Pentose phosphates	168.1583854
1-(5-Phosphoribosyl)imidazole-4-acetate|C04437	383.0497168	-1	[M+HCOO]-	RDQUQBHPMYFYMX-PEBGCTIMSA-N	C10H15N2O9P	C1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC(=O)O	Pentose phosphates	168.1492204
3-O-Methylquercetin|C04443	315.0510028	-1	[M-H]-	WEPBGSIAWZTEJR-UHFFFAOYSA-N	C16H12O7	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	3-O-methylated flavonoids	170.8616739
3-O-Methylquercetin|C04443	337.0330028	-1	[M+Na-2H]-	WEPBGSIAWZTEJR-UHFFFAOYSA-N	C16H12O7	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	3-O-methylated flavonoids	170.1927115
3-O-Methylquercetin|C04443	361.0565028	-1	[M+HCOO]-	WEPBGSIAWZTEJR-UHFFFAOYSA-N	C16H12O7	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	3-O-methylated flavonoids	169.596224
3,7,4'-Tri-O-methylquercetin|C04444	343.082303	-1	[M-H]-	KPCRYSMUMBNTCK-UHFFFAOYSA-N	C18H16O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O	7-O-methylated flavonoids	181.8437886
3,7,4'-Tri-O-methylquercetin|C04444	365.064303	-1	[M+Na-2H]-	KPCRYSMUMBNTCK-UHFFFAOYSA-N	C18H16O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O	7-O-methylated flavonoids	181.5105973
3,7,4'-Tri-O-methylquercetin|C04444	389.087803	-1	[M+HCOO]-	KPCRYSMUMBNTCK-UHFFFAOYSA-N	C18H16O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O	7-O-methylated flavonoids	181.2905629
3,4-Dehydrothiomorpholine-3-carboxylate|C04445	144.0124495	-1	[M-H]-	HRXJCQXGAHSUJC-UHFFFAOYSA-N	C5H7NO2S	C1CSCC(=N1)C(=O)O	Ketimines	128.4877279
3,4-Dehydrothiomorpholine-3-carboxylate|C04445	165.9944495	-1	[M+Na-2H]-	HRXJCQXGAHSUJC-UHFFFAOYSA-N	C5H7NO2S	C1CSCC(=N1)C(=O)O	Ketimines	130.6404133
3,4-Dehydrothiomorpholine-3-carboxylate|C04445	190.0179495	-1	[M+HCOO]-	HRXJCQXGAHSUJC-UHFFFAOYSA-N	C5H7NO2S	C1CSCC(=N1)C(=O)O	Ketimines	133.047119
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine|C04446	198.0645819	-1	[M-H]-	PWDJFVLCTVHYOX-YFKPBYRVSA-O	C8H11N2O4	C1=C[N+](=CC(=C1O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	140.9429033
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine|C04446	220.0465819	-1	[M+Na-2H]-	PWDJFVLCTVHYOX-YFKPBYRVSA-O	C8H11N2O4	C1=C[N+](=CC(=C1O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	141.4542431
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine|C04446	244.0700819	-1	[M+HCOO]-	PWDJFVLCTVHYOX-YFKPBYRVSA-O	C8H11N2O4	C1=C[N+](=CC(=C1O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	142.097053
3-Carboxy-4-methoxy-N-methyl-2-pyridone|C04447	182.0458578	-1	[M-H]-	RYHGOZKWYMCMKG-UHFFFAOYSA-N	C8H9NO4	CN1C=CC(=C(C1=O)C(=O)O)OC	Pyridinecarboxylic acids	136.1636037
3-Carboxy-4-methoxy-N-methyl-2-pyridone|C04447	204.0278578	-1	[M+Na-2H]-	RYHGOZKWYMCMKG-UHFFFAOYSA-N	C8H9NO4	CN1C=CC(=C(C1=O)C(=O)O)OC	Pyridinecarboxylic acids	137.060155
3-Carboxy-4-methoxy-N-methyl-2-pyridone|C04447	228.0513578	-1	[M+HCOO]-	RYHGOZKWYMCMKG-UHFFFAOYSA-N	C8H9NO4	CN1C=CC(=C(C1=O)C(=O)O)OC	Pyridinecarboxylic acids	138.1163272
4-Nitrophenol-alpha-D-galactopyranoside|C04452	300.0724666	-1	[M-H]-	IFBHRQDFSNCLOZ-YBXAARCKSA-N	C12H15NO8	C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	164.8069296
4-Nitrophenol-alpha-D-galactopyranoside|C04452	322.0544666	-1	[M+Na-2H]-	IFBHRQDFSNCLOZ-YBXAARCKSA-N	C12H15NO8	C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	164.6436509
4-Nitrophenol-alpha-D-galactopyranoside|C04452	346.0779666	-1	[M+HCOO]-	IFBHRQDFSNCLOZ-YBXAARCKSA-N	C12H15NO8	C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	164.5840525
4alpha-Methyl-5alpha-cholest-7-en-3-one|C04453	397.3475665	-1	[M-H]-	OWKGVPXWOHLTSL-LIUJFMQASA-N	C28H46O	C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)[C@H](C)CCCC(C)C	Cholesterols and derivatives	206.0521643
4alpha-Methyl-5alpha-cholest-7-en-3-one|C04453	419.3295665	-1	[M+Na-2H]-	OWKGVPXWOHLTSL-LIUJFMQASA-N	C28H46O	C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)[C@H](C)CCCC(C)C	Cholesterols and derivatives	207.8812482
4alpha-Methyl-5alpha-cholest-7-en-3-one|C04453	443.3530665	-1	[M+HCOO]-	OWKGVPXWOHLTSL-LIUJFMQASA-N	C28H46O	C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)[C@H](C)CCCC(C)C	Cholesterols and derivatives	210.0506598
5-Amino-6-(5'-phospho-D-ribitylamino)uracil|C04454	355.0660149	-1	[M-H]-	RQRINYISXYAZKL-RPDRRWSUSA-N	C9H17N4O9P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=O)N1)N	Monosaccharide phosphates	171.3538827
5-Amino-6-(5'-phospho-D-ribitylamino)uracil|C04454	377.0480149	-1	[M+Na-2H]-	RQRINYISXYAZKL-RPDRRWSUSA-N	C9H17N4O9P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=O)N1)N	Monosaccharide phosphates	171.4161321
5-Amino-6-(5'-phospho-D-ribitylamino)uracil|C04454	401.0715149	-1	[M+HCOO]-	RQRINYISXYAZKL-RPDRRWSUSA-N	C9H17N4O9P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=O)N1)N	Monosaccharide phosphates	171.6084534
Dihydrostreptomycin 6,3''-bis-phosphate|C04458	742.2066811	-1	[M-H]-	CWOLTUKRSULKST-PNUZMXECSA-N	C21H43N7O18P2	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(CO)O	Aminocyclitol glycosides	255.3982327
Dihydrostreptomycin 6,3''-bis-phosphate|C04458	764.1886811	-1	[M+Na-2H]-	CWOLTUKRSULKST-PNUZMXECSA-N	C21H43N7O18P2	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(CO)O	Aminocyclitol glycosides	257.9729705
Dihydrostreptomycin 6,3''-bis-phosphate|C04458	788.2121811	-1	[M+HCOO]-	CWOLTUKRSULKST-PNUZMXECSA-N	C21H43N7O18P2	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(CO)O	Aminocyclitol glycosides	260.9228025
N-Acetyl-D-glucosamine 1,6-bisphosphate|C04461	380.0152984	-1	[M-H]-	WBYIPZVSBSKNQR-FMDGEEDCSA-N	C8H17NO12P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O)O	Hexose phosphates	171.1467108
N-Acetyl-D-glucosamine 1,6-bisphosphate|C04461	401.9972984	-1	[M+Na-2H]-	WBYIPZVSBSKNQR-FMDGEEDCSA-N	C8H17NO12P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O)O	Hexose phosphates	171.287712
N-Acetyl-D-glucosamine 1,6-bisphosphate|C04461	426.0207984	-1	[M+HCOO]-	WBYIPZVSBSKNQR-FMDGEEDCSA-N	C8H17NO12P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O)O	Hexose phosphates	171.5683472
N-Succinyl-2-L-amino-6-oxoheptanedioate|C04462	288.0724666	-1	[M-H]-	SDVXSCSNVVZWDD-LURJTMIESA-N	C11H15NO8	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O	N-acyl-L-alpha-amino acids	162.3392278
N-Succinyl-2-L-amino-6-oxoheptanedioate|C04462	310.0544666	-1	[M+Na-2H]-	SDVXSCSNVVZWDD-LURJTMIESA-N	C11H15NO8	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O	N-acyl-L-alpha-amino acids	162.5883059
N-Succinyl-2-L-amino-6-oxoheptanedioate|C04462	334.0779666	-1	[M+HCOO]-	SDVXSCSNVVZWDD-LURJTMIESA-N	C11H15NO8	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O	N-acyl-L-alpha-amino acids	162.9776088
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol|C04468	211.0764297	-1	[M-H]-	FOTICWSJABVKPW-JSGCOSHPSA-N	C14H12O2	C1=CC=C2C(=C1)C=CC3=C2[C@H]([C@H](C=C3)O)O	Phenanthrols	150.621823
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol|C04468	233.0584297	-1	[M+Na-2H]-	FOTICWSJABVKPW-JSGCOSHPSA-N	C14H12O2	C1=CC=C2C(=C1)C=CC3=C2[C@H]([C@H](C=C3)O)O	Phenanthrols	150.2616763
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol|C04468	257.0819297	-1	[M+HCOO]-	FOTICWSJABVKPW-JSGCOSHPSA-N	C14H12O2	C1=CC=C2C(=C1)C=CC3=C2[C@H]([C@H](C=C3)O)O	Phenanthrols	149.9685897
(+/-)-2-(4'-Isobutylphenyl)propionitrile|C04469	186.1287997	-1	[M-H]-	PKQKHWNHCKNYSW-UHFFFAOYSA-N	C13H17N	CC(C)CC1=CC=C(C=C1)C(C)C#N	Aromatic monoterpenoids	147.5999691
(+/-)-2-(4'-Isobutylphenyl)propionitrile|C04469	208.1107997	-1	[M+Na-2H]-	PKQKHWNHCKNYSW-UHFFFAOYSA-N	C13H17N	CC(C)CC1=CC=C(C=C1)C(C)C#N	Aromatic monoterpenoids	148.3181243
(+/-)-2-(4'-Isobutylphenyl)propionitrile|C04469	232.1342997	-1	[M+HCOO]-	PKQKHWNHCKNYSW-UHFFFAOYSA-N	C13H17N	CC(C)CC1=CC=C(C=C1)C(C)C#N	Aromatic monoterpenoids	149.2033368
1D-myo-Inositol 1,3,4,6-tetrakisphosphate|C04477	498.9214103	-1	[M-H]-	ZAWIXNGTTZTBKV-IUHIMVDQSA-N	C6H16O18P4	[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	178.637879
1D-myo-Inositol 1,3,4,6-tetrakisphosphate|C04477	520.9034103	-1	[M+Na-2H]-	ZAWIXNGTTZTBKV-IUHIMVDQSA-N	C6H16O18P4	[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	178.8227152
1D-myo-Inositol 1,3,4,6-tetrakisphosphate|C04477	544.9269103	-1	[M+HCOO]-	ZAWIXNGTTZTBKV-IUHIMVDQSA-N	C6H16O18P4	[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	179.1576405
3-Deoxy-D-manno-octulosonate 8-phosphate|C04478	317.0278981	-1	[M-H]-	RTNBXJBOAIDPME-SHUUEZRQSA-N	C8H15O11P	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O	Monosaccharide phosphates	160.3870424
3-Deoxy-D-manno-octulosonate 8-phosphate|C04478	339.0098981	-1	[M+Na-2H]-	RTNBXJBOAIDPME-SHUUEZRQSA-N	C8H15O11P	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O	Monosaccharide phosphates	160.6302126
3-Deoxy-D-manno-octulosonate 8-phosphate|C04478	363.0333981	-1	[M+HCOO]-	RTNBXJBOAIDPME-SHUUEZRQSA-N	C8H15O11P	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O	Monosaccharide phosphates	161.0158924
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate|C04479	213.0404381	-1	[M-H]-	RFENOVFRMPRRJI-AFCKVHGPSA-N	C9H10O6	C(CC(=O)O)C(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	143.4633047
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate|C04479	235.0224381	-1	[M+Na-2H]-	RFENOVFRMPRRJI-AFCKVHGPSA-N	C9H10O6	C(CC(=O)O)C(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	144.2092896
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate|C04479	259.0459381	-1	[M+HCOO]-	RFENOVFRMPRRJI-AFCKVHGPSA-N	C9H10O6	C(CC(=O)O)C(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	145.1225307
3-Carboxy-2-hydroxymuconate semialdehyde|C04480	185.009138	-1	[M-H]-	LIQFCFWZDVYJBA-TZFCGSKZSA-N	C7H6O6	C(=C/O)\C=C(\C(=O)C(=O)O)/C(=O)O	Medium-chain keto acids and derivatives	132.582313
3-Carboxy-2-hydroxymuconate semialdehyde|C04480	206.991138	-1	[M+Na-2H]-	LIQFCFWZDVYJBA-TZFCGSKZSA-N	C7H6O6	C(=C/O)\C=C(\C(=O)C(=O)O)/C(=O)O	Medium-chain keto acids and derivatives	133.6672944
3-Carboxy-2-hydroxymuconate semialdehyde|C04480	231.014638	-1	[M+HCOO]-	LIQFCFWZDVYJBA-TZFCGSKZSA-N	C7H6O6	C(=C/O)\C=C(\C(=O)C(=O)O)/C(=O)O	Medium-chain keto acids and derivatives	134.928032
Deoxycholic acid|C04483	391.2853601	-1	[M-H]-	KXGVEGMKQFWNSR-LLQZFEROSA-N	C24H40O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	198.9146199
Deoxycholic acid|C04483	413.2673601	-1	[M+Na-2H]-	KXGVEGMKQFWNSR-LLQZFEROSA-N	C24H40O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	200.245144
Deoxycholic acid|C04483	437.2908601	-1	[M+HCOO]-	KXGVEGMKQFWNSR-LLQZFEROSA-N	C24H40O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	201.8632673
4-Carboxy-2-hydroxymuconate semialdehyde|C04484	185.009138	-1	[M-H]-	QZWBTDVXBPUISR-MVJNYCIBSA-N	C7H6O6	C(=C/O)\C(=C/C(=O)C(=O)O)\C(=O)O	Medium-chain keto acids and derivatives	132.4973435
4-Carboxy-2-hydroxymuconate semialdehyde|C04484	206.991138	-1	[M+Na-2H]-	QZWBTDVXBPUISR-MVJNYCIBSA-N	C7H6O6	C(=C/O)\C(=C/C(=O)C(=O)O)\C(=O)O	Medium-chain keto acids and derivatives	133.5793335
4-Carboxy-2-hydroxymuconate semialdehyde|C04484	231.014638	-1	[M+HCOO]-	QZWBTDVXBPUISR-MVJNYCIBSA-N	C7H6O6	C(=C/O)\C(=C/C(=O)C(=O)O)\C(=O)O	Medium-chain keto acids and derivatives	134.8367898
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene|C04485	275.0205717	-1	[M-H]-	KHPAKGUGOFYJNA-UHFFFAOYSA-N	C14H12O2S2	CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	161.6914695
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene|C04485	297.0025717	-1	[M+Na-2H]-	KHPAKGUGOFYJNA-UHFFFAOYSA-N	C14H12O2S2	CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	161.4740206
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene|C04485	321.0260717	-1	[M+HCOO]-	KHPAKGUGOFYJNA-UHFFFAOYSA-N	C14H12O2S2	CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	161.3638651
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene|C04486	233.010007	-1	[M-H]-	ASKPCVROMAYWEF-UHFFFAOYSA-N	C12H10OS2	C1=CSC(=C1)C2=CC=C(S2)C#CCCO	Bi- and oligothiophenes	150.0477689
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene|C04486	254.992007	-1	[M+Na-2H]-	ASKPCVROMAYWEF-UHFFFAOYSA-N	C12H10OS2	C1=CSC(=C1)C2=CC=C(S2)C#CCCO	Bi- and oligothiophenes	150.0035191
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene|C04486	279.015507	-1	[M+HCOO]-	ASKPCVROMAYWEF-UHFFFAOYSA-N	C12H10OS2	C1=CSC(=C1)C2=CC=C(S2)C#CCCO	Bi- and oligothiophenes	150.0680091
5-Methyl-5,6,7,8-tetrahydromethanopterin|C04488	789.2713164	-1	[M-H]-	SWBKYDXMQNCIAW-ZQPYBXQSSA-N	C31H47N6O16P	C[C@H]1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	260.1690525
5-Methyl-5,6,7,8-tetrahydromethanopterin|C04488	811.2533164	-1	[M+Na-2H]-	SWBKYDXMQNCIAW-ZQPYBXQSSA-N	C31H47N6O16P	C[C@H]1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	264.7742556
5-Methyl-5,6,7,8-tetrahydromethanopterin|C04488	835.2768164	-1	[M+HCOO]-	SWBKYDXMQNCIAW-ZQPYBXQSSA-N	C31H47N6O16P	C[C@H]1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	269.8937257
5-Methyltetrahydropteroyltri-L-glutamate|C04489	716.264518	-1	[M-H]-	HVRNKDVLFAVCJF-VJANTYMQSA-N	C30H39N9O12	CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	Tetrahydrofolic acids and derivatives	242.0660859
5-Methyltetrahydropteroyltri-L-glutamate|C04489	738.246518	-1	[M+Na-2H]-	HVRNKDVLFAVCJF-VJANTYMQSA-N	C30H39N9O12	CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	Tetrahydrofolic acids and derivatives	245.5073244
5-Methyltetrahydropteroyltri-L-glutamate|C04489	762.270018	-1	[M+HCOO]-	HVRNKDVLFAVCJF-VJANTYMQSA-N	C30H39N9O12	CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	Tetrahydrofolic acids and derivatives	249.3772452
Cyanidin-3-rhamnoglucoside chloride|C04491	629.1278482	-1	[M-H]-	ADZHXBNWNZIHIX-XYGAWYNKSA-N	C27H31ClO15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.[Cl-]	Anthocyanidin-3-O-glycosides	233.3350861
Cyanidin-3-rhamnoglucoside chloride|C04491	651.1098482	-1	[M+Na-2H]-	ADZHXBNWNZIHIX-XYGAWYNKSA-N	C27H31ClO15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.[Cl-]	Anthocyanidin-3-O-glycosides	235.8586311
Cyanidin-3-rhamnoglucoside chloride|C04491	675.1333482	-1	[M+HCOO]-	ADZHXBNWNZIHIX-XYGAWYNKSA-N	C27H31ClO15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.[Cl-]	Anthocyanidin-3-O-glycosides	238.7618101
Guanosine 3'-diphosphate 5'-triphosphate|C04494	681.9160213	-1	[M-H]-	KCPMACXZAITQAX-UUOKFMHZSA-N	C10H18N5O20P5	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N	Purine ribonucleoside triphosphates	213.0821496
Guanosine 3'-diphosphate 5'-triphosphate|C04494	703.8980213	-1	[M+Na-2H]-	KCPMACXZAITQAX-UUOKFMHZSA-N	C10H18N5O20P5	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N	Purine ribonucleoside triphosphates	214.3273547
Guanosine 3'-diphosphate 5'-triphosphate|C04494	727.9215213	-1	[M+HCOO]-	KCPMACXZAITQAX-UUOKFMHZSA-N	C10H18N5O20P5	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N	Purine ribonucleoside triphosphates	215.8274698
p-Coumaroylagmatine|C04498	275.151326	-1	[M-H]-	AKIHYQWCLCDMMI-VMPITWQZSA-N	C14H20N4O2	C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O	Coumaric acids and derivatives	167.5980875
p-Coumaroylagmatine|C04498	297.133326	-1	[M+Na-2H]-	AKIHYQWCLCDMMI-VMPITWQZSA-N	C14H20N4O2	C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O	Coumaric acids and derivatives	168.0413532
p-Coumaroylagmatine|C04498	321.156826	-1	[M+HCOO]-	AKIHYQWCLCDMMI-VMPITWQZSA-N	C14H20N4O2	C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O	Coumaric acids and derivatives	168.6502622
N'-Phosphoguanidinoethyl methyl phosphate|C04503	276.0155731	-1	[M-H]-	SKVVAASQKFJYKN-UHFFFAOYSA-N	C4H13N3O7P2	COP(=O)(O)OCCN=C(N)NP(=O)(O)O	Dialkyl phosphates	151.6333838
N'-Phosphoguanidinoethyl methyl phosphate|C04503	297.9975731	-1	[M+Na-2H]-	SKVVAASQKFJYKN-UHFFFAOYSA-N	C4H13N3O7P2	COP(=O)(O)OCCN=C(N)NP(=O)(O)O	Dialkyl phosphates	152.5975688
N'-Phosphoguanidinoethyl methyl phosphate|C04503	322.0210731	-1	[M+HCOO]-	SKVVAASQKFJYKN-UHFFFAOYSA-N	C4H13N3O7P2	COP(=O)(O)OCCN=C(N)NP(=O)(O)O	Dialkyl phosphates	153.7403005
alpha-D-Galactosyl-diphosphoundecaprenol|C04507	1087.677353	-1	[M-H]-	WADQQVAMGZIDFQ-IKGTUSEWSA-N	C61H102O12P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenyl phospho carbohydrates	223.0325698
alpha-D-Galactosyl-diphosphoundecaprenol|C04507	1109.659353	-1	[M+Na-2H]-	WADQQVAMGZIDFQ-IKGTUSEWSA-N	C61H102O12P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenyl phospho carbohydrates	226.3653643
alpha-D-Galactosyl-diphosphoundecaprenol|C04507	1133.682853	-1	[M+HCOO]-	WADQQVAMGZIDFQ-IKGTUSEWSA-N	C61H102O12P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Polyprenyl phospho carbohydrates	229.9899854
di-trans,poly-cis-Decaprenyl diphosphate|C04509	857.561929	-1	[M-H]-	FSCYHDCTHRVSKN-UNOAJODNSA-N	C50H84O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	261.6593486
di-trans,poly-cis-Decaprenyl diphosphate|C04509	879.543929	-1	[M+Na-2H]-	FSCYHDCTHRVSKN-UNOAJODNSA-N	C50H84O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	265.2948182
di-trans,poly-cis-Decaprenyl diphosphate|C04509	903.567429	-1	[M+HCOO]-	FSCYHDCTHRVSKN-UNOAJODNSA-N	C50H84O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	269.321081
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose|C04516	787.0999228	-1	[M-H]-	RATQVALKDAUZBW-XPMKZLBQSA-N	C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O	Tannins	252.0587864
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose|C04516	809.0819228	-1	[M+Na-2H]-	RATQVALKDAUZBW-XPMKZLBQSA-N	C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O	Tannins	254.908946
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose|C04516	833.1054228	-1	[M+HCOO]-	RATQVALKDAUZBW-XPMKZLBQSA-N	C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O	Tannins	258.1341672
17alpha,20alpha-Dihydroxypregn-4-en-3-one|C04518	331.2278451	-1	[M-H]-	MASCESDECGBIBB-HNXXTFFGSA-N	C21H32O3	C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O	Gluco/mineralocorticoids, progestogins and derivatives	188.9307534
17alpha,20alpha-Dihydroxypregn-4-en-3-one|C04518	353.2098451	-1	[M+Na-2H]-	MASCESDECGBIBB-HNXXTFFGSA-N	C21H32O3	C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O	Gluco/mineralocorticoids, progestogins and derivatives	189.4113601
17alpha,20alpha-Dihydroxypregn-4-en-3-one|C04518	377.2333451	-1	[M+HCOO]-	MASCESDECGBIBB-HNXXTFFGSA-N	C21H32O3	C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O	Gluco/mineralocorticoids, progestogins and derivatives	190.0862602
1D-myo-Inositol 3,4,5,6-tetrakisphosphate|C04520	498.9214103	-1	[M-H]-	MRVYFOANPDTYBY-UZAAGFTCSA-N	C6H16O18P4	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	Inositol phosphates	178.637879
1D-myo-Inositol 3,4,5,6-tetrakisphosphate|C04520	520.9034103	-1	[M+Na-2H]-	MRVYFOANPDTYBY-UZAAGFTCSA-N	C6H16O18P4	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	Inositol phosphates	178.8227152
1D-myo-Inositol 3,4,5,6-tetrakisphosphate|C04520	544.9269103	-1	[M+HCOO]-	MRVYFOANPDTYBY-UZAAGFTCSA-N	C6H16O18P4	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	Inositol phosphates	179.1576405
2,7-Anhydro-alpha-N-acetylneuraminic acid|C04521	290.0881166	-1	[M-H]-	NCMJSVDTRDLWJE-GSQQXRCOSA-N	C11H17NO8	CC(=O)N[C@@H]1[C@H](C[C@]2(O[C@H]1C(O2)C(CO)O)C(=O)O)O	Oxepanes	163.3268469
2,7-Anhydro-alpha-N-acetylneuraminic acid|C04521	312.0701166	-1	[M+Na-2H]-	NCMJSVDTRDLWJE-GSQQXRCOSA-N	C11H17NO8	CC(=O)N[C@@H]1[C@H](C[C@]2(O[C@H]1C(O2)C(CO)O)C(=O)O)O	Oxepanes	163.0558437
2,7-Anhydro-alpha-N-acetylneuraminic acid|C04521	336.0936166	-1	[M+HCOO]-	NCMJSVDTRDLWJE-GSQQXRCOSA-N	C11H17NO8	CC(=O)N[C@@H]1[C@H](C[C@]2(O[C@H]1C(O2)C(CO)O)C(=O)O)O	Oxepanes	162.8812792
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate|C04522	174.9803364	-1	[M-H]-	WGZZDRVKIXVYEI-ZCFIWIBFSA-N	C6H5ClO4	C1=C[C@@](OC1=O)(CC(=O)O)Cl	Butenolides	130.161825
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate|C04522	196.9623364	-1	[M+Na-2H]-	WGZZDRVKIXVYEI-ZCFIWIBFSA-N	C6H5ClO4	C1=C[C@@](OC1=O)(CC(=O)O)Cl	Butenolides	131.4838309
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate|C04522	220.9858364	-1	[M+HCOO]-	WGZZDRVKIXVYEI-ZCFIWIBFSA-N	C6H5ClO4	C1=C[C@@](OC1=O)(CC(=O)O)Cl	Butenolides	132.9977459
2-Protocatechoylphloroglucinolcarboxylate|C04524	305.0302674	-1	[M-H]-	GRXIELRCPYIEQI-UHFFFAOYSA-N	C14H10O8	C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O	Depsides and depsidones	164.546536
2-Protocatechoylphloroglucinolcarboxylate|C04524	327.0122674	-1	[M+Na-2H]-	GRXIELRCPYIEQI-UHFFFAOYSA-N	C14H10O8	C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O	Depsides and depsidones	163.9937568
2-Protocatechoylphloroglucinolcarboxylate|C04524	351.0357674	-1	[M+HCOO]-	GRXIELRCPYIEQI-UHFFFAOYSA-N	C14H10O8	C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O	Depsides and depsidones	163.5041701
Fecosterol|C04525	397.3475665	-1	[M-H]-	SLQKYSPHBZMASJ-QKPORZECSA-N	C28H46O	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	205.3457275
Fecosterol|C04525	419.3295665	-1	[M+Na-2H]-	SLQKYSPHBZMASJ-QKPORZECSA-N	C28H46O	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	207.1920041
Fecosterol|C04525	443.3530665	-1	[M+HCOO]-	SLQKYSPHBZMASJ-QKPORZECSA-N	C28H46O	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	209.3801724
3'-Deoxydihydrostreptomycin 3''-phosphate|C04526	646.245436	-1	[M-H]-	IVYIIYNMXYWZJH-SPEROGKNSA-N	C21H42N7O14P	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)CO	Aminocyclitol glycosides	239.6627345
3'-Deoxydihydrostreptomycin 3''-phosphate|C04526	668.227436	-1	[M+Na-2H]-	IVYIIYNMXYWZJH-SPEROGKNSA-N	C21H42N7O14P	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)CO	Aminocyclitol glycosides	241.5850677
3'-Deoxydihydrostreptomycin 3''-phosphate|C04526	692.250936	-1	[M+HCOO]-	IVYIIYNMXYWZJH-SPEROGKNSA-N	C21H42N7O14P	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)CO	Aminocyclitol glycosides	243.8355879
Corniculatusin|C04527	331.0459174	-1	[M-H]-	ZASFHSAGASJGRN-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O	Flavonols	173.6584321
Corniculatusin|C04527	353.0279174	-1	[M+Na-2H]-	ZASFHSAGASJGRN-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O	Flavonols	173.0725873
Corniculatusin|C04527	377.0514174	-1	[M+HCOO]-	ZASFHSAGASJGRN-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O	Flavonols	172.5695144
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate|C04529	345.1918535	-1	[M-H]-	QFOFNCNFUGQWTO-DYVFJYSZSA-N	C17H30O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CCC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	185.8476509
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate|C04529	367.1738535	-1	[M+Na-2H]-	QFOFNCNFUGQWTO-DYVFJYSZSA-N	C17H30O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CCC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	186.8995968
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate|C04529	391.1973535	-1	[M+HCOO]-	QFOFNCNFUGQWTO-DYVFJYSZSA-N	C17H30O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CCC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	188.2063095
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol|C04530	413.3788666	-1	[M-H]-	UVNXFLZMQCAWCP-TURWDIKPSA-N	C29H50O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C	Cholesterols and derivatives	207.6958806
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol|C04530	435.3608666	-1	[M+Na-2H]-	UVNXFLZMQCAWCP-TURWDIKPSA-N	C29H50O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C	Cholesterols and derivatives	209.8928187
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol|C04530	459.3843666	-1	[M+HCOO]-	UVNXFLZMQCAWCP-TURWDIKPSA-N	C29H50O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C	Cholesterols and derivatives	212.4650997
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate|C04535	183.066259	-1	[M-H]-	OEUMAONYVQQDBW-LHOHZTISSA-N	C9H12O4	CC(C)C(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	139.5838186
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate|C04535	205.048259	-1	[M+Na-2H]-	OEUMAONYVQQDBW-LHOHZTISSA-N	C9H12O4	CC(C)C(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	140.8813621
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate|C04535	229.071759	-1	[M+HCOO]-	OEUMAONYVQQDBW-LHOHZTISSA-N	C9H12O4	CC(C)C(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	142.3862622
Magnesium protoporphyrin monomethyl ester|C04536	597.2357475	-1	[M-H]-	JHTBRMHXRULRGV-UHFFFAOYSA-M	C35H34MgN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)OC)C)C(=C3C)C=C)C=C.[Mg+2]	NA	241.6359456
Magnesium protoporphyrin monomethyl ester|C04536	619.2177475	-1	[M+Na-2H]-	JHTBRMHXRULRGV-UHFFFAOYSA-M	C35H34MgN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)OC)C)C(=C3C)C=C)C=C.[Mg+2]	NA	244.5581043
Magnesium protoporphyrin monomethyl ester|C04536	643.2412475	-1	[M+HCOO]-	JHTBRMHXRULRGV-UHFFFAOYSA-M	C35H34MgN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)OC)C)C(=C3C)C=C)C=C.[Mg+2]	NA	247.9054171
N4-(Acetyl-beta-D-glucosaminyl)asparagine|C04540	334.1255648	-1	[M-H]-	YTTRPBWEMMPYSW-HRRFRDKFSA-N	C12H21N3O8	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O)O	Glycosylamines	174.445425
N4-(Acetyl-beta-D-glucosaminyl)asparagine|C04540	356.1075648	-1	[M+Na-2H]-	YTTRPBWEMMPYSW-HRRFRDKFSA-N	C12H21N3O8	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O)O	Glycosylamines	174.2657031
N4-(Acetyl-beta-D-glucosaminyl)asparagine|C04540	380.1310648	-1	[M+HCOO]-	YTTRPBWEMMPYSW-HRRFRDKFSA-N	C12H21N3O8	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O)O	Glycosylamines	174.1959741
N5-Dinitrophenyl-L-ornithine methyl ester|C04541	387.1309845	-1	[M-H]-	KFMQXGKSRXQOOG-KRWDZBQOSA-N	C18H20N4O6	COC(=O)[C@H](CCCN(C1=CC=C(C=C1)[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-])N	Alpha amino acid esters	187.3048756
N5-Dinitrophenyl-L-ornithine methyl ester|C04541	409.1129845	-1	[M+Na-2H]-	KFMQXGKSRXQOOG-KRWDZBQOSA-N	C18H20N4O6	COC(=O)[C@H](CCCN(C1=CC=C(C=C1)[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-])N	Alpha amino acid esters	187.0908867
N5-Dinitrophenyl-L-ornithine methyl ester|C04541	433.1364845	-1	[M+HCOO]-	KFMQXGKSRXQOOG-KRWDZBQOSA-N	C18H20N4O6	COC(=O)[C@H](CCCN(C1=CC=C(C=C1)[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-])N	Alpha amino acid esters	186.9952423
Buthionine sulfoximine|C04543	221.0965136	-1	[M-H]-	KJQFBVYMGADDTQ-UHFFFAOYSA-N	C8H18N2O3S	CCCCS(=N)(=O)CCC(C(=O)O)N	Alpha amino acids	148.1713754
Buthionine sulfoximine|C04543	243.0785136	-1	[M+Na-2H]-	KJQFBVYMGADDTQ-UHFFFAOYSA-N	C8H18N2O3S	CCCCS(=N)(=O)CCC(C(=O)O)N	Alpha amino acids	149.3868814
Buthionine sulfoximine|C04543	267.1020136	-1	[M+HCOO]-	KJQFBVYMGADDTQ-UHFFFAOYSA-N	C8H18N2O3S	CCCCS(=N)(=O)CCC(C(=O)O)N	Alpha amino acids	150.8043006
gamma-L-Glutamyl-L-cysteinyl-beta-alanine|C04544	320.0921565	-1	[M-H]-	HKBNQXMLSMKLJV-BQBZGAKWSA-N	C11H19N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@@H](C(=O)O)N	Hybrid peptides	170.0634604
gamma-L-Glutamyl-L-cysteinyl-beta-alanine|C04544	342.0741565	-1	[M+Na-2H]-	HKBNQXMLSMKLJV-BQBZGAKWSA-N	C11H19N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@@H](C(=O)O)N	Hybrid peptides	170.5635033
gamma-L-Glutamyl-L-cysteinyl-beta-alanine|C04544	366.0976565	-1	[M+HCOO]-	HKBNQXMLSMKLJV-BQBZGAKWSA-N	C11H19N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@@H](C(=O)O)N	Hybrid peptides	171.2302289
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate|C04546	189.0768237	-1	[M-H]-	RILHUWWTCSDPAN-PHDIDXHHSA-N	C8H14O5	C[C@H](CC(=O)O[C@H](C)CC(=O)O)O	Beta hydroxy acids and derivatives	141.6119205
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate|C04546	211.0588237	-1	[M+Na-2H]-	RILHUWWTCSDPAN-PHDIDXHHSA-N	C8H14O5	C[C@H](CC(=O)O[C@H](C)CC(=O)O)O	Beta hydroxy acids and derivatives	143.0865804
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate|C04546	235.0823237	-1	[M+HCOO]-	RILHUWWTCSDPAN-PHDIDXHHSA-N	C8H14O5	C[C@H](CC(=O)O[C@H](C)CC(=O)O)O	Beta hydroxy acids and derivatives	144.7769941
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene|C04547	271.0975591	-1	[M-H]-	KQPXJFAYGYIGRU-ONEGZZNKSA-N	C16H16O4	COC1=C(C=CC(=C1)/C=C/C2=CC(=C(C=C2)O)OC)O	Stilbenes	165.4732952
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene|C04547	293.0795591	-1	[M+Na-2H]-	KQPXJFAYGYIGRU-ONEGZZNKSA-N	C16H16O4	COC1=C(C=CC(=C1)/C=C/C2=CC(=C(C=C2)O)OC)O	Stilbenes	165.1878665
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene|C04547	317.1030591	-1	[M+HCOO]-	KQPXJFAYGYIGRU-ONEGZZNKSA-N	C16H16O4	COC1=C(C=CC(=C1)/C=C/C2=CC(=C(C=C2)O)OC)O	Stilbenes	165.0020154
Chrysosplenol D|C04552	359.0772176	-1	[M-H]-	BYWLLSQTJBXAPV-UHFFFAOYSA-N	C18H16O8	COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC	7-O-methylated flavonoids	184.3757905
Chrysosplenol D|C04552	381.0592176	-1	[M+Na-2H]-	BYWLLSQTJBXAPV-UHFFFAOYSA-N	C18H16O8	COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC	7-O-methylated flavonoids	184.1114118
Chrysosplenol D|C04552	405.0827176	-1	[M+HCOO]-	BYWLLSQTJBXAPV-UHFFFAOYSA-N	C18H16O8	COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC	7-O-methylated flavonoids	183.9686791
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C04553	185.009138	-1	[M-H]-	QPUXSMUBBURPLF-UHFFFAOYSA-N	C7H6O6	C1=C(C(OC1=O)CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	132.6667925
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C04553	206.991138	-1	[M+Na-2H]-	QPUXSMUBBURPLF-UHFFFAOYSA-N	C7H6O6	C1=C(C(OC1=O)CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	133.3732903
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C04553	231.014638	-1	[M+HCOO]-	QPUXSMUBBURPLF-UHFFFAOYSA-N	C7H6O6	C1=C(C(OC1=O)CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	134.2214094
3alpha,7alpha-Dihydroxy-5beta-cholestanate|C04554	433.3323103	-1	[M-H]-	ITZYGDKGRKKBSN-SQZYAAIWSA-N	C27H46O4	C[C@H](CCCC(C)C(=O)O)C1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	206.0218909
3alpha,7alpha-Dihydroxy-5beta-cholestanate|C04554	455.3143103	-1	[M+Na-2H]-	ITZYGDKGRKKBSN-SQZYAAIWSA-N	C27H46O4	C[C@H](CCCC(C)C(=O)O)C1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	208.1781417
3alpha,7alpha-Dihydroxy-5beta-cholestanate|C04554	479.3378103	-1	[M+HCOO]-	ITZYGDKGRKKBSN-SQZYAAIWSA-N	C27H46O4	C[C@H](CCCC(C)C(=O)O)C1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	210.7043096
Dehydroepiandrosterone sulfate|C04555	367.1584452	-1	[M-H]-	CZWCKYRVOZZJNM-USOAJAOKSA-N	C19H28O5S	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C	Sulfated steroids	187.353727
Dehydroepiandrosterone sulfate|C04555	389.1404452	-1	[M+Na-2H]-	CZWCKYRVOZZJNM-USOAJAOKSA-N	C19H28O5S	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C	Sulfated steroids	187.7358477
Dehydroepiandrosterone sulfate|C04555	413.1639452	-1	[M+HCOO]-	CZWCKYRVOZZJNM-USOAJAOKSA-N	C19H28O5S	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C	Sulfated steroids	188.3002221
4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine|C04556	218.0335925	-1	[M-H]-	PKYFHKIYHBRTPI-UHFFFAOYSA-N	C6H10N3O4P	CC1=NC=C(C(=N1)N)COP(=O)(O)O	Aminopyrimidines and derivatives	142.5690399
4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine|C04556	240.0155925	-1	[M+Na-2H]-	PKYFHKIYHBRTPI-UHFFFAOYSA-N	C6H10N3O4P	CC1=NC=C(C(=N1)N)COP(=O)(O)O	Aminopyrimidines and derivatives	143.369195
4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine|C04556	264.0390925	-1	[M+HCOO]-	PKYFHKIYHBRTPI-UHFFFAOYSA-N	C6H10N3O4P	CC1=NC=C(C(=N1)N)COP(=O)(O)O	Aminopyrimidines and derivatives	144.3235513
3-Methylmuconolactone|C04558	155.0349588	-1	[M-H]-	GXEVIPDDAUJTCF-UHFFFAOYSA-N	C7H8O4	CC1=CC(=O)OC1CC(=O)O	Butenolides	129.9206379
3-Methylmuconolactone|C04558	177.0169588	-1	[M+Na-2H]-	GXEVIPDDAUJTCF-UHFFFAOYSA-N	C7H8O4	CC1=CC(=O)OC1CC(=O)O	Butenolides	131.2648599
3-Methylmuconolactone|C04558	201.0404588	-1	[M+HCOO]-	GXEVIPDDAUJTCF-UHFFFAOYSA-N	C7H8O4	CC1=CC(=O)OC1CC(=O)O	Butenolides	132.8034842
4-Methylmuconolactone|C04559	155.0349588	-1	[M-H]-	FIKLRROSHXQNFN-UHFFFAOYSA-N	C7H8O4	CC1(C=CC(=O)O1)CC(=O)O	Butenolides	129.8964894
4-Methylmuconolactone|C04559	177.0169588	-1	[M+Na-2H]-	FIKLRROSHXQNFN-UHFFFAOYSA-N	C7H8O4	CC1(C=CC(=O)O1)CC(=O)O	Butenolides	131.2490358
4-Methylmuconolactone|C04559	201.0404588	-1	[M+HCOO]-	FIKLRROSHXQNFN-UHFFFAOYSA-N	C7H8O4	CC1(C=CC(=O)O1)CC(=O)O	Butenolides	132.7967487
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate|C04561	207.1026445	-1	[M-H]-	VDARBCCMTDKLBW-ZJUUUORDSA-N	C12H16O3	C[C@H]([C@H](C)O)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	149.8351303
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate|C04561	229.0846445	-1	[M+Na-2H]-	VDARBCCMTDKLBW-ZJUUUORDSA-N	C12H16O3	C[C@H]([C@H](C)O)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	150.5320479
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate|C04561	253.1081445	-1	[M+HCOO]-	VDARBCCMTDKLBW-ZJUUUORDSA-N	C12H16O3	C[C@H]([C@H](C)O)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	151.3872247
S-(N-Hydroxy-N-methylcarbamoyl)glutathione|C04572	379.0928848	-1	[M-H]-	RITFSVQFPRZDHQ-BQBZGAKWSA-N	C12H20N4O8S	CN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	NA	180.335891
S-(N-Hydroxy-N-methylcarbamoyl)glutathione|C04572	401.0748848	-1	[M+Na-2H]-	RITFSVQFPRZDHQ-BQBZGAKWSA-N	C12H20N4O8S	CN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	NA	180.6488271
S-(N-Hydroxy-N-methylcarbamoyl)glutathione|C04572	425.0983848	-1	[M+HCOO]-	RITFSVQFPRZDHQ-BQBZGAKWSA-N	C12H20N4O8S	CN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	NA	181.1212634
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate|C04573	620.0535344	-1	[M-H]-	DZOGQXKQLXAPND-HHKCBAECSA-N	C17H25N3O18P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O	Pyrimidine nucleotide sugars	218.6398446
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate|C04573	642.0355344	-1	[M+Na-2H]-	DZOGQXKQLXAPND-HHKCBAECSA-N	C17H25N3O18P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O	Pyrimidine nucleotide sugars	220.0836142
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate|C04573	666.0590344	-1	[M+HCOO]-	DZOGQXKQLXAPND-HHKCBAECSA-N	C17H25N3O18P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O	Pyrimidine nucleotide sugars	221.8069176
di-trans,poly-cis-Undecaprenyl diphosphate|C04574	925.6245293	-1	[M-H]-	NTXGVHCCXVHYCL-NTDVEAECSA-N	C55H92O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	244.0684259
di-trans,poly-cis-Undecaprenyl diphosphate|C04574	947.6065293	-1	[M+Na-2H]-	NTXGVHCCXVHYCL-NTDVEAECSA-N	C55H92O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	246.3590078
di-trans,poly-cis-Undecaprenyl diphosphate|C04574	971.6300293	-1	[M+HCOO]-	NTXGVHCCXVHYCL-NTDVEAECSA-N	C55H92O7P2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	Bactoprenol diphosphates	248.9007791
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate|C04575	191.0197027	-1	[M-H]-	GJQWCDSAOUMKSE-STHAYSLISA-N	C6H8O7	C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	131.9253809
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate|C04575	213.0017027	-1	[M+Na-2H]-	GJQWCDSAOUMKSE-STHAYSLISA-N	C6H8O7	C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	132.9518279
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate|C04575	237.0252027	-1	[M+HCOO]-	GJQWCDSAOUMKSE-STHAYSLISA-N	C6H8O7	C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	134.1500132
Pentagalloylglucose|C04576	939.1108814	-1	[M-H]-	QJYNZEYHSMRWBK-NIKIMHBISA-N	C41H32O26	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O	Tannins	277.0783001
Pentagalloylglucose|C04576	961.0928814	-1	[M+Na-2H]-	QJYNZEYHSMRWBK-NIKIMHBISA-N	C41H32O26	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O	Tannins	280.7748908
Pentagalloylglucose|C04576	985.1163814	-1	[M+HCOO]-	QJYNZEYHSMRWBK-NIKIMHBISA-N	C41H32O26	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O	Tannins	284.8810727
15-OxoETE|C04577	317.2121951	-1	[M-H]-	YGJTUEISKATQSM-USWFWKISSA-N	C20H30O3	CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	184.9305388
15-OxoETE|C04577	339.1941951	-1	[M+Na-2H]-	YGJTUEISKATQSM-USWFWKISSA-N	C20H30O3	CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	186.6330623
15-OxoETE|C04577	363.2176951	-1	[M+HCOO]-	YGJTUEISKATQSM-USWFWKISSA-N	C20H30O3	CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	188.6597233
16-Methoxy-2,3-dihydro-3-hydroxytabersonine|C04578	383.1976076	-1	[M-H]-	MLIQIRKAHMVCDD-MMGCJVFTSA-N	C22H28N2O4	CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O	Plumeran-type alkaloids	197.6214538
16-Methoxy-2,3-dihydro-3-hydroxytabersonine|C04578	405.1796076	-1	[M+Na-2H]-	MLIQIRKAHMVCDD-MMGCJVFTSA-N	C22H28N2O4	CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O	Plumeran-type alkaloids	197.8551056
16-Methoxy-2,3-dihydro-3-hydroxytabersonine|C04578	429.2031076	-1	[M+HCOO]-	MLIQIRKAHMVCDD-MMGCJVFTSA-N	C22H28N2O4	CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O	Plumeran-type alkaloids	198.2618741
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid|C04580	290.0881166	-1	[M-H]-	JINJZWSZQKHCIP-UFGQHTETSA-N	C11H17NO8	CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O	Secondary alcohols	161.5868433
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid|C04580	312.0701166	-1	[M+Na-2H]-	JINJZWSZQKHCIP-UFGQHTETSA-N	C11H17NO8	CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O	Secondary alcohols	161.5354414
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid|C04580	336.0936166	-1	[M+HCOO]-	JINJZWSZQKHCIP-UFGQHTETSA-N	C11H17NO8	CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O	Secondary alcohols	161.5994125
Tomentin|C04581	345.0615675	-1	[M-H]-	WGWGXVOAFMLMJZ-UHFFFAOYSA-N	C17H14O8	COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O	7-O-methylated flavonoids	179.1073373
Tomentin|C04581	367.0435675	-1	[M+Na-2H]-	WGWGXVOAFMLMJZ-UHFFFAOYSA-N	C17H14O8	COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O	7-O-methylated flavonoids	178.6753661
Tomentin|C04581	391.0670675	-1	[M+HCOO]-	WGWGXVOAFMLMJZ-UHFFFAOYSA-N	C17H14O8	COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O	7-O-methylated flavonoids	178.3451714
S-Methyl-5-thio-D-ribulose 1-phosphate|C04582	259.0046605	-1	[M-H]-	CNSJRYUMVMWNMC-RITPCOANSA-N	C6H13O7PS	CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	150.7865991
S-Methyl-5-thio-D-ribulose 1-phosphate|C04582	280.9866605	-1	[M+Na-2H]-	CNSJRYUMVMWNMC-RITPCOANSA-N	C6H13O7PS	CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	151.8075256
S-Methyl-5-thio-D-ribulose 1-phosphate|C04582	305.0101605	-1	[M+HCOO]-	CNSJRYUMVMWNMC-RITPCOANSA-N	C6H13O7PS	CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	153.0166797
6-Hydroxyl-1,6-dihydropurine ribonucleoside|C04583	269.0891197	-1	[M-H]-	WGRXVKRHIMUTPD-HRNNJVHXSA-N	C10H14N4O5	C1=N[C@@H](C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O	Purine nucleosides	159.5826725
6-Hydroxyl-1,6-dihydropurine ribonucleoside|C04583	291.0711197	-1	[M+Na-2H]-	WGRXVKRHIMUTPD-HRNNJVHXSA-N	C10H14N4O5	C1=N[C@@H](C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O	Purine nucleosides	158.9536785
6-Hydroxyl-1,6-dihydropurine ribonucleoside|C04583	315.0946197	-1	[M+HCOO]-	WGRXVKRHIMUTPD-HRNNJVHXSA-N	C10H14N4O5	C1=N[C@@H](C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O	Purine nucleosides	158.3742747
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate|C04584	150.0196431	-1	[M-H]-	BQEPLNUEGNSUTM-UHFFFAOYSA-N	C7H5NO3	C1=CC(=O)C(=N)C(=C1)C(=O)O	O-quinonimines	125.6464981
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate|C04584	172.0016431	-1	[M+Na-2H]-	BQEPLNUEGNSUTM-UHFFFAOYSA-N	C7H5NO3	C1=CC(=O)C(=N)C(=C1)C(=O)O	O-quinonimines	126.9059391
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate|C04584	196.0251431	-1	[M+HCOO]-	BQEPLNUEGNSUTM-UHFFFAOYSA-N	C7H5NO3	C1=CC(=O)C(=N)C(=C1)C(=O)O	O-quinonimines	128.3451397
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate|C04586	203.0924737	-1	[M-H]-	UNVUFOXAXGOVFT-RNFRBKRXSA-N	C9H16O5	CCOC(=O)[C@H](C)[C@H](C(=O)OCC)O	Beta hydroxy acids and derivatives	146.9935234
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate|C04586	225.0744737	-1	[M+Na-2H]-	UNVUFOXAXGOVFT-RNFRBKRXSA-N	C9H16O5	CCOC(=O)[C@H](C)[C@H](C(=O)OCC)O	Beta hydroxy acids and derivatives	148.3442272
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate|C04586	249.0979737	-1	[M+HCOO]-	UNVUFOXAXGOVFT-RNFRBKRXSA-N	C9H16O5	CCOC(=O)[C@H](C)[C@H](C(=O)OCC)O	Beta hydroxy acids and derivatives	149.9066083
UDP-N-acetyl-D-galactosamine 4,6-bissulfate|C04589	765.9878996	-1	[M-H]-	LPADIYKTUSHKJJ-ACMLXWNCSA-N	C17H27N3O23P2S2	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O	Pyrimidine nucleotide sugars	240.3535267
UDP-N-acetyl-D-galactosamine 4,6-bissulfate|C04589	787.9698996	-1	[M+Na-2H]-	LPADIYKTUSHKJJ-ACMLXWNCSA-N	C17H27N3O23P2S2	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O	Pyrimidine nucleotide sugars	242.8843904
UDP-N-acetyl-D-galactosamine 4,6-bissulfate|C04589	811.9933996	-1	[M+HCOO]-	LPADIYKTUSHKJJ-ACMLXWNCSA-N	C17H27N3O23P2S2	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O	Pyrimidine nucleotide sugars	245.7729856
3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate|C04590	443.256776	-1	[M-H]-	BJLPWUCPFAJINB-UAQSTNRTSA-N	C23H41O6P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)O)/C)/C)/C)C	Acyclic diterpenoids	209.9702185
3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate|C04590	465.238776	-1	[M+Na-2H]-	BJLPWUCPFAJINB-UAQSTNRTSA-N	C23H41O6P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)O)/C)/C)/C)C	Acyclic diterpenoids	212.4183239
3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate|C04590	489.262276	-1	[M+HCOO]-	BJLPWUCPFAJINB-UAQSTNRTSA-N	C23H41O6P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)O)/C)/C)/C)C	Acyclic diterpenoids	215.2643357
Toluene-cis-dihydrodiol|C04592	125.0607796	-1	[M-H]-	FTZZKLFGNQOODA-NKWVEPMBSA-N	C7H10O2	CC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	124.3876536
Toluene-cis-dihydrodiol|C04592	147.0427796	-1	[M+Na-2H]-	FTZZKLFGNQOODA-NKWVEPMBSA-N	C7H10O2	CC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	126.5555375
Toluene-cis-dihydrodiol|C04592	171.0662796	-1	[M+HCOO]-	FTZZKLFGNQOODA-NKWVEPMBSA-N	C7H10O2	CC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	128.9820246
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate|C04593	205.0353527	-1	[M-H]-	HHKPKXCSHMJWCF-WVBDSBKLSA-N	C7H10O7	C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	137.8728409
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate|C04593	227.0173527	-1	[M+Na-2H]-	HHKPKXCSHMJWCF-WVBDSBKLSA-N	C7H10O7	C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	138.8855922
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate|C04593	251.0408527	-1	[M+HCOO]-	HHKPKXCSHMJWCF-WVBDSBKLSA-N	C7H10O7	C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	140.0713379
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid|C04594	293.2121951	-1	[M-H]-	ZFVKKBAQVWQQHP-YJRMMAQJSA-N	C18H30O3	CCCCC[C@@H]1C(=C/C=C\CCCCCCCC(=O)O)O1	Long-chain fatty acids	180.7904903
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid|C04594	315.1941951	-1	[M+Na-2H]-	ZFVKKBAQVWQQHP-YJRMMAQJSA-N	C18H30O3	CCCCC[C@@H]1C(=C/C=C\CCCCCCCC(=O)O)O1	Long-chain fatty acids	181.9819107
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid|C04594	339.2176951	-1	[M+HCOO]-	ZFVKKBAQVWQQHP-YJRMMAQJSA-N	C18H30O3	CCCCC[C@@H]1C(=C/C=C\CCCCCCCC(=O)O)O1	Long-chain fatty acids	183.443326
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene|C04596	314.930711	-1	[M-H]-	UCNVFOCBFJOQAL-UHFFFAOYSA-N	C14H8Cl4	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	144.060163
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene|C04596	336.912711	-1	[M+Na-2H]-	UCNVFOCBFJOQAL-UHFFFAOYSA-N	C14H8Cl4	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	143.2641434
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene|C04596	360.936211	-1	[M+HCOO]-	UCNVFOCBFJOQAL-UHFFFAOYSA-N	C14H8Cl4	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	142.517077
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol|C04597	347.1499887	-1	[M-H]-	MLKIARXZUAHWAV-UHFFFAOYSA-N	C19H24O6	COC1=C(C=C(C=C1)C(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC	Stilbenes	186.74518
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol|C04597	369.1319887	-1	[M+Na-2H]-	MLKIARXZUAHWAV-UHFFFAOYSA-N	C19H24O6	COC1=C(C=C(C=C1)C(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC	Stilbenes	187.2087176
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol|C04597	393.1554887	-1	[M+HCOO]-	MLKIARXZUAHWAV-UHFFFAOYSA-N	C19H24O6	COC1=C(C=C(C=C1)C(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC	Stilbenes	187.8607953
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine|C04599	172.1131496	-1	[M-H]-	PLRACCBDVIHHLZ-UHFFFAOYSA-N	C12H15N	CN1CCC(=CC1)C2=CC=CC=C2	Hydropyridines	143.3416029
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine|C04599	194.0951496	-1	[M+Na-2H]-	PLRACCBDVIHHLZ-UHFFFAOYSA-N	C12H15N	CN1CCC(=CC1)C2=CC=CC=C2	Hydropyridines	143.8659113
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine|C04599	218.1186496	-1	[M+HCOO]-	PLRACCBDVIHHLZ-UHFFFAOYSA-N	C12H15N	CN1CCC(=CC1)C2=CC=CC=C2	Hydropyridines	144.5286746
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate|C04604	196.0251224	-1	[M-H]-	LVJJEIJOKPHQOU-UHFFFAOYSA-N	C8H7NO5	CC1=NC=C(C(=C1O)C(=O)O)C(=O)O	Pyridinecarboxylic acids	136.6240922
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate|C04604	218.0071224	-1	[M+Na-2H]-	LVJJEIJOKPHQOU-UHFFFAOYSA-N	C8H7NO5	CC1=NC=C(C(=C1O)C(=O)O)C(=O)O	Pyridinecarboxylic acids	137.1796327
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate|C04604	242.0306224	-1	[M+HCOO]-	LVJJEIJOKPHQOU-UHFFFAOYSA-N	C8H7NO5	CC1=NC=C(C(=C1O)C(=O)O)C(=O)O	Pyridinecarboxylic acids	137.8677136
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene|C04606	333.026051	-1	[M-H]-	RGIIXLVKXLFDLP-UHFFFAOYSA-N	C16H14O4S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C	Bi- and oligothiophenes	176.4295436
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene|C04606	355.008051	-1	[M+Na-2H]-	RGIIXLVKXLFDLP-UHFFFAOYSA-N	C16H14O4S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C	Bi- and oligothiophenes	176.3259436
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene|C04606	379.031551	-1	[M+HCOO]-	RGIIXLVKXLFDLP-UHFFFAOYSA-N	C16H14O4S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C	Bi- and oligothiophenes	176.3527969
Apigenin 7-O-beta-D-glucoside|C04608	431.098347	-1	[M-H]-	KMOUJOKENFFTPU-QNDFHXLGSA-N	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	197.0643546
Apigenin 7-O-beta-D-glucoside|C04608	453.080347	-1	[M+Na-2H]-	KMOUJOKENFFTPU-QNDFHXLGSA-N	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	197.3843869
Apigenin 7-O-beta-D-glucoside|C04608	477.103847	-1	[M+HCOO]-	KMOUJOKENFFTPU-QNDFHXLGSA-N	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	197.891084
Indol-3-ylacetyl-myo-inositol L-arabinoside|C04611	468.1511109	-1	[M-H]-	RBVNENAKUTUHCM-KBGLIUAJSA-N	C21H27NO11	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@H](C([C@H]([C@@H]2O)O)OC(=O)CC3=CNC4=CC=CC=C43)O)O)O)O)O	Indole-3-acetic acid derivatives	200.299216
Indol-3-ylacetyl-myo-inositol L-arabinoside|C04611	490.1331109	-1	[M+Na-2H]-	RBVNENAKUTUHCM-KBGLIUAJSA-N	C21H27NO11	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@H](C([C@H]([C@@H]2O)O)OC(=O)CC3=CNC4=CC=CC=C43)O)O)O)O)O	Indole-3-acetic acid derivatives	200.9756329
Indol-3-ylacetyl-myo-inositol L-arabinoside|C04611	514.1566109	-1	[M+HCOO]-	RBVNENAKUTUHCM-KBGLIUAJSA-N	C21H27NO11	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@H](C([C@H]([C@@H]2O)O)OC(=O)CC3=CNC4=CC=CC=C43)O)O)O)O)O	Indole-3-acetic acid derivatives	201.8681229
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose|C04613	588.0637052	-1	[M-H]-	XBILTLYIKDPORV-HZUXRPHDSA-N	C17H25N3O16P2	C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O	Pyrimidine nucleotide sugars	214.4999674
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose|C04613	610.0457052	-1	[M+Na-2H]-	XBILTLYIKDPORV-HZUXRPHDSA-N	C17H25N3O16P2	C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O	Pyrimidine nucleotide sugars	215.8602987
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose|C04613	634.0692052	-1	[M+HCOO]-	XBILTLYIKDPORV-HZUXRPHDSA-N	C17H25N3O16P2	C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O	Pyrimidine nucleotide sugars	217.4933002
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide|C04621	247.0360214	-1	[M-H]-	LYAHJFZLDZDIOH-SOFGYWHQSA-N	C11H8N2O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C(=O)N	Nitrofurans	150.5916764
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide|C04621	269.0180214	-1	[M+Na-2H]-	LYAHJFZLDZDIOH-SOFGYWHQSA-N	C11H8N2O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C(=O)N	Nitrofurans	150.1395555
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide|C04621	293.0415214	-1	[M+HCOO]-	LYAHJFZLDZDIOH-SOFGYWHQSA-N	C11H8N2O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C(=O)N	Nitrofurans	149.7568589
DDT|C04623	350.9073888	-1	[M-H]-	YVGGHNCTFXOJCH-UHFFFAOYSA-N	C14H9Cl5	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	145.1536897
DDT|C04623	372.8893888	-1	[M+Na-2H]-	YVGGHNCTFXOJCH-UHFFFAOYSA-N	C14H9Cl5	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	144.351484
DDT|C04623	396.9128888	-1	[M+HCOO]-	YVGGHNCTFXOJCH-UHFFFAOYSA-N	C14H9Cl5	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	143.6053875
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate|C04625	208.941364	-1	[M-H]-	RNYNGUYSDYOCLB-UHFFFAOYSA-N	C6H4Cl2O4	C1=C(C(=O)OC1(CC(=O)O)Cl)Cl	Butenolides	134.582045
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate|C04625	230.923364	-1	[M+Na-2H]-	RNYNGUYSDYOCLB-UHFFFAOYSA-N	C6H4Cl2O4	C1=C(C(=O)OC1(CC(=O)O)Cl)Cl	Butenolides	135.6720898
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate|C04625	254.946864	-1	[M+HCOO]-	RNYNGUYSDYOCLB-UHFFFAOYSA-N	C6H4Cl2O4	C1=C(C(=O)OC1(CC(=O)O)Cl)Cl	Butenolides	136.9384668
Coenzyme B|C04628	342.0781599	-1	[M-H]-	JBJSVEVEEGOEBZ-SCZZXKLOSA-N	C11H22NO7PS	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O	N-acyl-L-alpha-amino acids	173.9364875
Coenzyme B|C04628	364.0601599	-1	[M+Na-2H]-	JBJSVEVEEGOEBZ-SCZZXKLOSA-N	C11H22NO7PS	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O	N-acyl-L-alpha-amino acids	174.795401
Coenzyme B|C04628	388.0836599	-1	[M+HCOO]-	JBJSVEVEEGOEBZ-SCZZXKLOSA-N	C11H22NO7PS	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O	N-acyl-L-alpha-amino acids	175.8622787
UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose|C04630	589.0953397	-1	[M-H]-	FUUMLYWEEZBCQR-UINYWEPJSA-N	C17H28N4O15P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N	Pyrimidine nucleotide sugars	216.440561
UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose|C04630	611.0773397	-1	[M+Na-2H]-	FUUMLYWEEZBCQR-UINYWEPJSA-N	C17H28N4O15P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N	Pyrimidine nucleotide sugars	217.9184709
UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose|C04630	635.1008397	-1	[M+HCOO]-	FUUMLYWEEZBCQR-UINYWEPJSA-N	C17H28N4O15P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N	Pyrimidine nucleotide sugars	219.6804085
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine|C04631	676.0797492	-1	[M-H]-	BEGZZYPUNCJHKP-DBYWSUQTSA-N	C20H29N3O19P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O	Pyrimidine nucleotide sugars	231.359823
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine|C04631	698.0617492	-1	[M+Na-2H]-	BEGZZYPUNCJHKP-DBYWSUQTSA-N	C20H29N3O19P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O	Pyrimidine nucleotide sugars	233.5755134
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine|C04631	722.0852492	-1	[M+HCOO]-	BEGZZYPUNCJHKP-DBYWSUQTSA-N	C20H29N3O19P2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O	Pyrimidine nucleotide sugars	236.1323037
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate|C04634	155.0349588	-1	[M-H]-	PUCYIVFXTPWJDD-UHFFFAOYSA-N	C7H8O4	C1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	127.7044167
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate|C04634	177.0169588	-1	[M+Na-2H]-	PUCYIVFXTPWJDD-UHFFFAOYSA-N	C7H8O4	C1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	129.0491282
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate|C04634	201.0404588	-1	[M+HCOO]-	PUCYIVFXTPWJDD-UHFFFAOYSA-N	C7H8O4	C1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	130.5838483
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate|C04638	715.5071773	-1	[M-H]-	WHMXLRRVANEOOG-MVFIEKMPSA-N	C43H73O6P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C	Acyclic diterpenoids	279.1411289
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate|C04638	737.4891773	-1	[M+Na-2H]-	WHMXLRRVANEOOG-MVFIEKMPSA-N	C43H73O6P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C	Acyclic diterpenoids	283.553123
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate|C04638	761.5126773	-1	[M+HCOO]-	WHMXLRRVANEOOG-MVFIEKMPSA-N	C43H73O6P	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C	Acyclic diterpenoids	288.4996777
2,4-Dioxotetrahydropyrimidine D-ribonucleotide|C04639	325.0442168	-1	[M-H]-	NBWDKGJHOHJBRJ-XVFCMESISA-N	C9H15N2O9P	C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pyrimidine ribonucleoside monophosphates	165.3437194
2,4-Dioxotetrahydropyrimidine D-ribonucleotide|C04639	347.0262168	-1	[M+Na-2H]-	NBWDKGJHOHJBRJ-XVFCMESISA-N	C9H15N2O9P	C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pyrimidine ribonucleoside monophosphates	165.1591394
2,4-Dioxotetrahydropyrimidine D-ribonucleotide|C04639	371.0497168	-1	[M+HCOO]-	NBWDKGJHOHJBRJ-XVFCMESISA-N	C9H15N2O9P	C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pyrimidine ribonucleoside monophosphates	165.0756843
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine|C04640	312.0602012	-1	[M-H]-	PMCOGCVKOAOZQM-XVFCMESISA-N	C8H16N3O8P	C([C@@H]1[C@H]([C@H]([C@@H](O1)/N=C(/CNC=O)\N)O)O)OP(=O)(O)O	Pentose phosphates	163.517226
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine|C04640	334.0422012	-1	[M+Na-2H]-	PMCOGCVKOAOZQM-XVFCMESISA-N	C8H16N3O8P	C([C@@H]1[C@H]([C@H]([C@@H](O1)/N=C(/CNC=O)\N)O)O)OP(=O)(O)O	Pentose phosphates	163.4493442
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine|C04640	358.0657012	-1	[M+HCOO]-	PMCOGCVKOAOZQM-XVFCMESISA-N	C8H16N3O8P	C([C@@H]1[C@H]([C@H]([C@@H](O1)/N=C(/CNC=O)\N)O)O)OP(=O)(O)O	Pentose phosphates	163.4904705
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate|C04641	333.0591982	-1	[M-H]-	PLJAVYDLNJODGD-KJUJXXMOSA-N	C9H19O11P	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(CO)COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	166.5670582
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate|C04641	355.0411982	-1	[M+Na-2H]-	PLJAVYDLNJODGD-KJUJXXMOSA-N	C9H19O11P	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(CO)COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	166.6351347
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate|C04641	379.0646982	-1	[M+HCOO]-	PLJAVYDLNJODGD-KJUJXXMOSA-N	C9H19O11P	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(CO)COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	166.8305563
2-Hydroxy-5-carboxymethylmuconate semialdehyde|C04642	199.024788	-1	[M-H]-	JCYNPXMAUUAOMA-PMRVSPHWSA-N	C8H8O6	C(/C(=C/O)/C=C/C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	137.6599138
2-Hydroxy-5-carboxymethylmuconate semialdehyde|C04642	221.006788	-1	[M+Na-2H]-	JCYNPXMAUUAOMA-PMRVSPHWSA-N	C8H8O6	C(/C(=C/O)/C=C/C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	138.5461247
2-Hydroxy-5-carboxymethylmuconate semialdehyde|C04642	245.030288	-1	[M+HCOO]-	JCYNPXMAUUAOMA-PMRVSPHWSA-N	C8H8O6	C(/C(=C/O)/C=C/C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	139.5993051
7-Oxodeoxycholate|C04643	405.2646246	-1	[M-H]-	RHCPKKNRWFXMAT-RRWYKFPJSA-N	C24H38O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	201.1516205
7-Oxodeoxycholate|C04643	427.2466246	-1	[M+Na-2H]-	RHCPKKNRWFXMAT-RRWYKFPJSA-N	C24H38O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	202.4584515
7-Oxodeoxycholate|C04643	451.2701246	-1	[M+HCOO]-	RHCPKKNRWFXMAT-RRWYKFPJSA-N	C24H38O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	204.0504024
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA|C04644	1182.436955	-1	[M-H]-	SBYLHTNKEWSLBA-CPRJDYHCSA-N	C48H80N7O19P3S	CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5[C@@]4(CCC6C5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	2,3,4-saturated fatty acyl CoAs	262.5217434
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA|C04644	1204.418955	-1	[M+Na-2H]-	SBYLHTNKEWSLBA-CPRJDYHCSA-N	C48H80N7O19P3S	CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5[C@@]4(CCC6C5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	2,3,4-saturated fatty acyl CoAs	267.9407184
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA|C04644	1228.442455	-1	[M+HCOO]-	SBYLHTNKEWSLBA-CPRJDYHCSA-N	C48H80N7O19P3S	CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5[C@@]4(CCC6C5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	2,3,4-saturated fatty acyl CoAs	273.7651603
6-Thioinosine-5'-monophosphate|C04646	363.0169565	-1	[M-H]-	ZKRFOXLVOKTUTA-KQYNXXCUSA-N	C10H13N4O7PS	C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	171.3866045
6-Thioinosine-5'-monophosphate|C04646	384.9989565	-1	[M+Na-2H]-	ZKRFOXLVOKTUTA-KQYNXXCUSA-N	C10H13N4O7PS	C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	171.14131
6-Thioinosine-5'-monophosphate|C04646	409.0224565	-1	[M+HCOO]-	ZKRFOXLVOKTUTA-KQYNXXCUSA-N	C10H13N4O7PS	C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	170.9980267
L-Phosphinothricin|C04650	180.0430946	-1	[M-H]-	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	C5H12NO4P	CP(=O)(CC[C@@H](C(=O)O)N)O	Alpha amino acids	133.0317772
L-Phosphinothricin|C04650	202.0250946	-1	[M+Na-2H]-	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	C5H12NO4P	CP(=O)(CC[C@@H](C(=O)O)N)O	Alpha amino acids	134.9387493
L-Phosphinothricin|C04650	226.0485946	-1	[M+HCOO]-	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	C5H12NO4P	CP(=O)(CC[C@@H](C(=O)O)N)O	Alpha amino acids	137.0893477
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine|C04652	1016.450266	-1	[M-H]-	KOJCFMYSTWNMQW-RUAJDYCTSA-N	C43H77N3O20P2	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O	Pyrimidine nucleotide sugars	318.6180317
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine|C04652	1038.432266	-1	[M+Na-2H]-	KOJCFMYSTWNMQW-RUAJDYCTSA-N	C43H77N3O20P2	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O	Pyrimidine nucleotide sugars	324.3409893
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine|C04652	1062.455766	-1	[M+HCOO]-	KOJCFMYSTWNMQW-RUAJDYCTSA-N	C43H77N3O20P2	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O	Pyrimidine nucleotide sugars	330.623736
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04654	351.2176744	-1	[M-H]-	VXPBDCBTMSKCKZ-XQHNHVHJSA-N	C20H32O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O	Prostaglandins and related compounds	191.6818739
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04654	373.1996744	-1	[M+Na-2H]-	VXPBDCBTMSKCKZ-XQHNHVHJSA-N	C20H32O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O	Prostaglandins and related compounds	192.9042596
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04654	397.2231744	-1	[M+HCOO]-	VXPBDCBTMSKCKZ-XQHNHVHJSA-N	C20H32O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O	Prostaglandins and related compounds	194.4051511
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate|C04655	331.1762035	-1	[M-H]-	DQIHPEKINXOMBM-WBMJQRKESA-N	C16H28O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	181.3844894
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate|C04655	353.1582035	-1	[M+Na-2H]-	DQIHPEKINXOMBM-WBMJQRKESA-N	C16H28O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	182.1900311
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate|C04655	377.1817035	-1	[M+HCOO]-	DQIHPEKINXOMBM-WBMJQRKESA-N	C16H28O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	183.2218879
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate|C04660	726.2117665	-1	[M-H]-	PVNBAUCASRIGKP-AWMQQPGVSA-N	C21H43N7O17P2	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)CO	Aminocyclitol glycosides	252.0585114
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate|C04660	748.1937665	-1	[M+Na-2H]-	PVNBAUCASRIGKP-AWMQQPGVSA-N	C21H43N7O17P2	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)CO	Aminocyclitol glycosides	254.6346414
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate|C04660	772.2172665	-1	[M+HCOO]-	PVNBAUCASRIGKP-AWMQQPGVSA-N	C21H43N7O17P2	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)CO	Aminocyclitol glycosides	257.5860019
Acadesine|C04663	257.0891197	-1	[M-H]-	RTRQQBHATOEIAF-UUOKFMHZSA-N	C9H14N4O5	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N	1-ribosyl-imidazolecarboxamides	155.6655242
Acadesine|C04663	279.0711197	-1	[M+Na-2H]-	RTRQQBHATOEIAF-UUOKFMHZSA-N	C9H14N4O5	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N	1-ribosyl-imidazolecarboxamides	155.4235751
Acadesine|C04663	303.0946197	-1	[M+HCOO]-	RTRQQBHATOEIAF-UUOKFMHZSA-N	C9H14N4O5	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N	1-ribosyl-imidazolecarboxamides	155.2624387
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate|C04666	237.0281728	-1	[M-H]-	HFYBTHCYPKEDQQ-RITPCOANSA-N	C6H11N2O6P	C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	144.2822544
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate|C04666	259.0101728	-1	[M+Na-2H]-	HFYBTHCYPKEDQQ-RITPCOANSA-N	C6H11N2O6P	C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	144.7934608
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate|C04666	283.0336728	-1	[M+HCOO]-	HFYBTHCYPKEDQQ-RITPCOANSA-N	C6H11N2O6P	C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	145.4415258
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate|C04670	157.0506089	-1	[M-H]-	BYPXGAVDTZXOLE-WHFBIAKZSA-N	C7H10O4	C1C[C@@H](C(=O)C[C@H]1C(=O)O)O	Cyclic alcohols and derivatives	130.9009399
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate|C04670	179.0326089	-1	[M+Na-2H]-	BYPXGAVDTZXOLE-WHFBIAKZSA-N	C7H10O4	C1C[C@@H](C(=O)C[C@H]1C(=O)O)O	Cyclic alcohols and derivatives	132.2651585
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate|C04670	203.0561089	-1	[M+HCOO]-	BYPXGAVDTZXOLE-WHFBIAKZSA-N	C7H10O4	C1C[C@@H](C(=O)C[C@H]1C(=O)O)O	Cyclic alcohols and derivatives	133.8245347
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate|C04671	351.2176744	-1	[M-H]-	CUJMXIQZWPZMNQ-XYYGWQPLSA-N	C20H32O5	CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	191.8521443
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate|C04671	373.1996744	-1	[M+Na-2H]-	CUJMXIQZWPZMNQ-XYYGWQPLSA-N	C20H32O5	CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	193.2435891
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate|C04671	397.2231744	-1	[M+HCOO]-	CUJMXIQZWPZMNQ-XYYGWQPLSA-N	C20H32O5	CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	194.9286386
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid|C04672	291.196545	-1	[M-H]-	YZBZORUZOSCZRN-DCUPSMFCSA-N	C18H28O3	CC/C=C\C[C@H]1/C(=C/C=C\CCCCCCCC(=O)O)/O1	Long-chain fatty acids	179.886407
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid|C04672	313.178545	-1	[M+Na-2H]-	YZBZORUZOSCZRN-DCUPSMFCSA-N	C18H28O3	CC/C=C\C[C@H]1/C(=C/C=C\CCCCCCCC(=O)O)/O1	Long-chain fatty acids	181.0904119
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid|C04672	337.202045	-1	[M+HCOO]-	YZBZORUZOSCZRN-DCUPSMFCSA-N	C18H28O3	CC/C=C\C[C@H]1/C(=C/C=C\CCCCCCCC(=O)O)/O1	Long-chain fatty acids	182.5642623
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol|C04673	218.0782206	-1	[M-H]-	MMPAYJAQJWVMJV-URDJKYRMSA-N	C7H13N3O5	[C@@H]1([C@@H]([C@H]([C@@H](C(=O)[C@@H]1O)O)O)O)N=C(N)N	Cyclitols and derivatives	142.223757
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol|C04673	240.0602206	-1	[M+Na-2H]-	MMPAYJAQJWVMJV-URDJKYRMSA-N	C7H13N3O5	[C@@H]1([C@@H]([C@H]([C@@H](C(=O)[C@@H]1O)O)O)O)N=C(N)N	Cyclitols and derivatives	142.5362765
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol|C04673	264.0837206	-1	[M+HCOO]-	MMPAYJAQJWVMJV-URDJKYRMSA-N	C7H13N3O5	[C@@H]1([C@@H]([C@H]([C@@H](C(=O)[C@@H]1O)O)O)O)N=C(N)N	Cyclitols and derivatives	142.9625087
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine|C04674	514.0177904	-1	[M-H]-	CRPMVGCTWVCEFA-STDISIGGSA-N	C12H21NO17S2	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)OS(=O)(=O)O	Disaccharide sulfates	193.5924896
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine|C04674	535.9997904	-1	[M+Na-2H]-	CRPMVGCTWVCEFA-STDISIGGSA-N	C12H21NO17S2	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)OS(=O)(=O)O	Disaccharide sulfates	193.5433078
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine|C04674	560.0232904	-1	[M+HCOO]-	CRPMVGCTWVCEFA-STDISIGGSA-N	C12H21NO17S2	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)OS(=O)(=O)O	Disaccharide sulfates	193.6403448
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA|C04675	978.2127684	-1	[M-H]-	ATTJZXQHBIJXLV-AWVQIHIZSA-N	C32H52N7O20P3S	CC(=CCCC(CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O)C	3-hydroxy-3-alkylglutaryl CoAs	279.126588
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA|C04675	1000.194768	-1	[M+Na-2H]-	ATTJZXQHBIJXLV-AWVQIHIZSA-N	C32H52N7O20P3S	CC(=CCCC(CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O)C	3-hydroxy-3-alkylglutaryl CoAs	284.4532807
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA|C04675	1024.218268	-1	[M+HCOO]-	ATTJZXQHBIJXLV-AWVQIHIZSA-N	C32H52N7O20P3S	CC(=CCCC(CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O)C	3-hydroxy-3-alkylglutaryl CoAs	290.2816575
Testololactone|C04676	301.1808949	-1	[M-H]-	CNIXJDVUMXTEKX-DZBHQSCQSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C	Naphthopyrans	181.5858152
Testololactone|C04676	323.1628949	-1	[M+Na-2H]-	CNIXJDVUMXTEKX-DZBHQSCQSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C	Naphthopyrans	181.6412594
Testololactone|C04676	347.1863949	-1	[M+HCOO]-	CNIXJDVUMXTEKX-DZBHQSCQSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C	Naphthopyrans	181.8419581
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide|C04677	337.0554502	-1	[M-H]-	NOTGFIUVDGNKRI-UUOKFMHZSA-N	C9H15N4O8P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N	1-ribosyl-imidazolecarboxamides	167.8484093
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide|C04677	359.0374502	-1	[M+Na-2H]-	NOTGFIUVDGNKRI-UUOKFMHZSA-N	C9H15N4O8P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N	1-ribosyl-imidazolecarboxamides	167.5660672
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide|C04677	383.0609502	-1	[M+HCOO]-	NOTGFIUVDGNKRI-UUOKFMHZSA-N	C9H15N4O8P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N	1-ribosyl-imidazolecarboxamides	167.3783538
m-Carboxyphenyl phenylacetamidomethylphosphonate|C04684	348.064224	-1	[M-H]-	PQNMYMXNEUQFAJ-UHFFFAOYSA-N	C16H16NO6P	C1=CC=C(C=C1)CC(=O)NCP(=O)(O)OC2=CC=CC(=C2)C(=O)O	Benzoic acids	176.2347441
m-Carboxyphenyl phenylacetamidomethylphosphonate|C04684	370.046224	-1	[M+Na-2H]-	PQNMYMXNEUQFAJ-UHFFFAOYSA-N	C16H16NO6P	C1=CC=C(C=C1)CC(=O)NCP(=O)(O)OC2=CC=CC(=C2)C(=O)O	Benzoic acids	176.0933715
m-Carboxyphenyl phenylacetamidomethylphosphonate|C04684	394.069724	-1	[M+HCOO]-	PQNMYMXNEUQFAJ-UHFFFAOYSA-N	C16H16NO6P	C1=CC=C(C=C1)CC(=O)NCP(=O)(O)OC2=CC=CC(=C2)C(=O)O	Benzoic acids	176.070313
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate|C04685	335.2227598	-1	[M-H]-	BGKHCLZFGPIKKU-BGEXMHJYSA-N	C20H32O4	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)O)O	Prostaglandins and related compounds	189.1206183
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate|C04685	357.2047598	-1	[M+Na-2H]-	BGKHCLZFGPIKKU-BGEXMHJYSA-N	C20H32O4	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)O)O	Prostaglandins and related compounds	190.3784062
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate|C04685	381.2282598	-1	[M+HCOO]-	BGKHCLZFGPIKKU-BGEXMHJYSA-N	C20H32O4	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)O)O	Prostaglandins and related compounds	191.9162914
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate|C04686	335.2227598	-1	[M-H]-	PUIBPGHAXSCVRF-QHFGJBOXSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O	Prostaglandins and related compounds	189.200194
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate|C04686	357.2047598	-1	[M+Na-2H]-	PUIBPGHAXSCVRF-QHFGJBOXSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O	Prostaglandins and related compounds	190.4637794
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate|C04686	381.2282598	-1	[M+HCOO]-	PUIBPGHAXSCVRF-QHFGJBOXSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O	Prostaglandins and related compounds	192.0080267
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate|C04687	159.066259	-1	[M-H]-	PTPROPUVXIZJPL-HCWXCVPCSA-N	C7H12O4	C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O	Cyclohexanols	132.3625653
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate|C04687	181.048259	-1	[M+Na-2H]-	PTPROPUVXIZJPL-HCWXCVPCSA-N	C7H12O4	C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O	Cyclohexanols	133.7926535
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate|C04687	205.071759	-1	[M+HCOO]-	PTPROPUVXIZJPL-HCWXCVPCSA-N	C7H12O4	C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O	Cyclohexanols	135.4255975
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate|C04690	216.0513372	-1	[M-H]-	BHXUWJPOOLFBAP-DJWKRKHSSA-N	C8H11NO6	CC(=O)N/C=C(/C(CO)C(=O)O)\C(=O)O	Hydroxy fatty acids	142.109651
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate|C04690	238.0333372	-1	[M+Na-2H]-	BHXUWJPOOLFBAP-DJWKRKHSSA-N	C8H11NO6	CC(=O)N/C=C(/C(CO)C(=O)O)\C(=O)O	Hydroxy fatty acids	142.8990634
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate|C04690	262.0568372	-1	[M+HCOO]-	BHXUWJPOOLFBAP-DJWKRKHSSA-N	C8H11NO6	CC(=O)N/C=C(/C(CO)C(=O)O)\C(=O)O	Hydroxy fatty acids	143.8440355
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate|C04691	287.0173334	-1	[M-H]-	PJWIPEXIFFQAQZ-PUFIMZNGSA-N	C7H13O10P	C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O	Monosaccharide phosphates	153.5063185
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate|C04691	308.9993334	-1	[M+Na-2H]-	PJWIPEXIFFQAQZ-PUFIMZNGSA-N	C7H13O10P	C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O	Monosaccharide phosphates	153.8944665
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate|C04691	333.0228334	-1	[M+HCOO]-	PJWIPEXIFFQAQZ-PUFIMZNGSA-N	C7H13O10P	C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O	Monosaccharide phosphates	154.4267168
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside|C04695	498.1616756	-1	[M-H]-	ZBIDXXVRKIWIKP-BLWHGSIISA-N	C22H29NO12	C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@@H]3O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O	NA	205.8572426
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside|C04695	520.1436756	-1	[M+Na-2H]-	ZBIDXXVRKIWIKP-BLWHGSIISA-N	C22H29NO12	C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@@H]3O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O	NA	206.7332087
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside|C04695	544.1671756	-1	[M+HCOO]-	ZBIDXXVRKIWIKP-BLWHGSIISA-N	C22H29NO12	C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@@H]3O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O	NA	207.844923
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside|C04698	339.1296472	-1	[M-H]-	ZUPSABSQBFCIOU-IBVRSMRASA-N	C13H24O10	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC)CO)O)O)O)O)O	O-glycosyl compounds	178.0113458
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside|C04698	361.1116472	-1	[M+Na-2H]-	ZUPSABSQBFCIOU-IBVRSMRASA-N	C13H24O10	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC)CO)O)O)O)O)O	O-glycosyl compounds	177.9993589
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside|C04698	385.1351472	-1	[M+HCOO]-	ZUPSABSQBFCIOU-IBVRSMRASA-N	C13H24O10	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC)CO)O)O)O)O)O	O-glycosyl compounds	178.1168208
UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine|C04700	1006.270069	-1	[M-H]-	RLNOPSGEZLGFAH-OCMBHFTRSA-N	C34H55N7O24P2	C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	296.3587978
UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine|C04700	1028.252069	-1	[M+Na-2H]-	RLNOPSGEZLGFAH-OCMBHFTRSA-N	C34H55N7O24P2	C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	300.9907471
UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine|C04700	1052.275569	-1	[M+HCOO]-	RLNOPSGEZLGFAH-OCMBHFTRSA-N	C34H55N7O24P2	C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	306.0919008
UDPMurNAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)|C04702	1148.344297	-1	[M-H]-	PFMVORMCVGOQKR-XNCOKRRHSA-N	C40H65N9O26P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	326.5718504
UDPMurNAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)|C04702	1170.326297	-1	[M+Na-2H]-	PFMVORMCVGOQKR-XNCOKRRHSA-N	C40H65N9O26P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	331.5513507
UDPMurNAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)|C04702	1194.349797	-1	[M+HCOO]-	PFMVORMCVGOQKR-XNCOKRRHSA-N	C40H65N9O26P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	336.9790677
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate|C04703	333.0591982	-1	[M-H]-	VFHNNRXYOUPLDR-XIBIAKPJSA-N	C9H19O11P	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H](COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	167.2380865
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate|C04703	355.0411982	-1	[M+Na-2H]-	VFHNNRXYOUPLDR-XIBIAKPJSA-N	C9H19O11P	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H](COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	167.3277137
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate|C04703	379.0646982	-1	[M+HCOO]-	VFHNNRXYOUPLDR-XIBIAKPJSA-N	C9H19O11P	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H](COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	167.5476994
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide|C04706	172.9646863	-1	[M-H]-	ADSGHWJRPOXXTD-NSCUHMNNSA-N	C6H3ClO4	C\1=C(C(=O)O/C1=C/C(=O)O)Cl	Butenolides	128.2945269
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide|C04706	194.9466863	-1	[M+Na-2H]-	ADSGHWJRPOXXTD-NSCUHMNNSA-N	C6H3ClO4	C\1=C(C(=O)O/C1=C/C(=O)O)Cl	Butenolides	129.5559138
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide|C04706	218.9701863	-1	[M+HCOO]-	ADSGHWJRPOXXTD-NSCUHMNNSA-N	C6H3ClO4	C\1=C(C(=O)O/C1=C/C(=O)O)Cl	Butenolides	131.0019281
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04707	349.2020243	-1	[M-H]-	YRTJDWROBKPZNV-KMXMBPPJSA-N	C20H30O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	190.6444354
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04707	371.1840243	-1	[M+Na-2H]-	YRTJDWROBKPZNV-KMXMBPPJSA-N	C20H30O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	191.9301877
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04707	395.2075243	-1	[M+HCOO]-	YRTJDWROBKPZNV-KMXMBPPJSA-N	C20H30O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	193.4988755
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate|C04709	726.2117665	-1	[M-H]-	GAODGIPKEKRVEC-MLIDHZNVSA-N	C21H43N7O17P2	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)COP(=O)(O)O	Aminocyclitol glycosides	252.4489644
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate|C04709	748.1937665	-1	[M+Na-2H]-	GAODGIPKEKRVEC-MLIDHZNVSA-N	C21H43N7O17P2	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)COP(=O)(O)O	Aminocyclitol glycosides	254.988543
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate|C04709	772.2172665	-1	[M+HCOO]-	GAODGIPKEKRVEC-MLIDHZNVSA-N	C21H43N7O17P2	C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)COP(=O)(O)O	Aminocyclitol glycosides	257.9003968
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene|C04711	291.0154863	-1	[M-H]-	PNRXZPUOVXRYEX-UHFFFAOYSA-N	C14H12O3S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)O	Bi- and oligothiophenes	166.5395459
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene|C04711	312.9974863	-1	[M+Na-2H]-	PNRXZPUOVXRYEX-UHFFFAOYSA-N	C14H12O3S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)O	Bi- and oligothiophenes	166.4364469
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene|C04711	337.0209863	-1	[M+HCOO]-	PNRXZPUOVXRYEX-UHFFFAOYSA-N	C14H12O3S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)O	Bi- and oligothiophenes	166.4539955
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate|C04712	413.0660013	-1	[M-H]-	UKRMDFPJXIVYCZ-BXUZGUMPSA-N	C16H18N2O9S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)O)SC1)C(=O)O	Cephalosporin 3'-esters	187.4852074
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate|C04712	435.0480013	-1	[M+Na-2H]-	UKRMDFPJXIVYCZ-BXUZGUMPSA-N	C16H18N2O9S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)O)SC1)C(=O)O	Cephalosporin 3'-esters	187.7408543
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate|C04712	459.0715013	-1	[M+HCOO]-	UKRMDFPJXIVYCZ-BXUZGUMPSA-N	C16H18N2O9S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)O)SC1)C(=O)O	Cephalosporin 3'-esters	188.1620758
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate|C04713	414.1183849	-1	[M-H]-	DUISZFLWBAPRBR-SDBHATRESA-N	C15H22N5O7P	CC(=CCNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C	Purine ribonucleoside monophosphates	188.2025764
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate|C04713	436.1003849	-1	[M+Na-2H]-	DUISZFLWBAPRBR-SDBHATRESA-N	C15H22N5O7P	CC(=CCNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C	Purine ribonucleoside monophosphates	188.5938401
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate|C04713	460.1238849	-1	[M+HCOO]-	DUISZFLWBAPRBR-SDBHATRESA-N	C15H22N5O7P	CC(=CCNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C	Purine ribonucleoside monophosphates	189.1616572
Nuatigenin|C04715	429.3010102	-1	[M-H]-	NELZMZLNTYWIPD-MLBSDYKWSA-N	C27H42O4	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](O6)(C)CO	Furospirostanes and derivatives	208.1242263
Nuatigenin|C04715	451.2830102	-1	[M+Na-2H]-	NELZMZLNTYWIPD-MLBSDYKWSA-N	C27H42O4	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](O6)(C)CO	Furospirostanes and derivatives	209.786637
Nuatigenin|C04715	475.3065102	-1	[M+HCOO]-	NELZMZLNTYWIPD-MLBSDYKWSA-N	C27H42O4	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](O6)(C)CO	Furospirostanes and derivatives	211.7727484
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid|C04717	311.2227598	-1	[M-H]-	JDSRHVWSAMTSSN-IRQZEAMPSA-N	C18H32O4	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	182.738858
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid|C04717	333.2047598	-1	[M+Na-2H]-	JDSRHVWSAMTSSN-IRQZEAMPSA-N	C18H32O4	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	184.3042034
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid|C04717	357.2282598	-1	[M+HCOO]-	JDSRHVWSAMTSSN-IRQZEAMPSA-N	C18H32O4	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	186.1762038
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one|C04718	183.1026445	-1	[M-H]-	KAUZXNDCPVMFCH-UHFFFAOYSA-N	C10H16O3	CC1(C2CCC(O1)(OC(=O)C2)C)C	Lactones	143.8682809
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one|C04718	205.0846445	-1	[M+Na-2H]-	KAUZXNDCPVMFCH-UHFFFAOYSA-N	C10H16O3	CC1(C2CCC(O1)(OC(=O)C2)C)C	Lactones	144.6333209
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one|C04718	229.1081445	-1	[M+HCOO]-	KAUZXNDCPVMFCH-UHFFFAOYSA-N	C10H16O3	CC1(C2CCC(O1)(OC(=O)C2)C)C	Lactones	145.5574922
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone|C04719	401.0877823	-1	[M-H]-	LPUCQUKLBVSNAF-UJXPUUNTSA-N	C20H18O9	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthraquinones	189.1183752
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone|C04719	423.0697823	-1	[M+Na-2H]-	LPUCQUKLBVSNAF-UJXPUUNTSA-N	C20H18O9	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthraquinones	188.9875242
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone|C04719	447.0932823	-1	[M+HCOO]-	LPUCQUKLBVSNAF-UJXPUUNTSA-N	C20H18O9	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthraquinones	188.990915
DIMBOA|C04720	210.0407725	-1	[M-H]-	GDNZNIJPBQATCZ-UHFFFAOYSA-N	C9H9NO5	COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O	Benzoxazinones	144.6046165
DIMBOA|C04720	232.0227725	-1	[M+Na-2H]-	GDNZNIJPBQATCZ-UHFFFAOYSA-N	C9H9NO5	COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O	Benzoxazinones	144.791126
DIMBOA|C04720	256.0462725	-1	[M+HCOO]-	GDNZNIJPBQATCZ-UHFFFAOYSA-N	C9H9NO5	COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O	Benzoxazinones	145.0804455
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate|C04722	449.3272249	-1	[M-H]-	CNWPIIOQKZNXBB-SQZFNYHNSA-N	C27H46O5	C[C@H](CCCC(C)C(=O)O)C1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	208.0869996
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate|C04722	471.3092249	-1	[M+Na-2H]-	CNWPIIOQKZNXBB-SQZFNYHNSA-N	C27H46O5	C[C@H](CCCC(C)C(=O)O)C1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	210.3471455
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate|C04722	495.3327249	-1	[M+HCOO]-	CNWPIIOQKZNXBB-SQZFNYHNSA-N	C27H46O5	C[C@H](CCCC(C)C(=O)O)C1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	212.9862374
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide|C04731	188.1080642	-1	[M-H]-	FZVSMNOAJGWONA-UHFFFAOYSA-N	C12H15NO	C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-]	Hydropyridines	153.714083
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide|C04731	210.0900642	-1	[M+Na-2H]-	FZVSMNOAJGWONA-UHFFFAOYSA-N	C12H15NO	C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-]	Hydropyridines	154.3456443
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide|C04731	234.1135642	-1	[M+HCOO]-	FZVSMNOAJGWONA-UHFFFAOYSA-N	C12H15NO	C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-]	Hydropyridines	155.10584
5-Amino-6-(1-D-ribitylamino)uracil|C04732	275.0996844	-1	[M-H]-	XKQZIXVJVUPORE-RPDRRWSUSA-N	C9H16N4O6	C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N	Pentoses	159.2426935
5-Amino-6-(1-D-ribitylamino)uracil|C04732	297.0816844	-1	[M+Na-2H]-	XKQZIXVJVUPORE-RPDRRWSUSA-N	C9H16N4O6	C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N	Pentoses	159.3059659
5-Amino-6-(1-D-ribitylamino)uracil|C04732	321.1051844	-1	[M+HCOO]-	XKQZIXVJVUPORE-RPDRRWSUSA-N	C9H16N4O6	C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N	Pentoses	159.483097
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate|C04733	351.0568761	-1	[M-H]-	LLVVMXFNKAHVEZ-JDRPKTLISA-N	C12H16O12	C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)C(=O)O	Glucuronic acid derivatives	172.2745877
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate|C04733	373.0388761	-1	[M+Na-2H]-	LLVVMXFNKAHVEZ-JDRPKTLISA-N	C12H16O12	C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)C(=O)O	Glucuronic acid derivatives	171.748927
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate|C04733	397.0623761	-1	[M+HCOO]-	LLVVMXFNKAHVEZ-JDRPKTLISA-N	C12H16O12	C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)C(=O)O	Glucuronic acid derivatives	171.3021277
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide|C04734	365.0503648	-1	[M-H]-	ABCOOORLYAOBOZ-KQYNXXCUSA-N	C10H15N4O9P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N	1-ribosyl-imidazolecarboxamides	172.5736815
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide|C04734	387.0323648	-1	[M+Na-2H]-	ABCOOORLYAOBOZ-KQYNXXCUSA-N	C10H15N4O9P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N	1-ribosyl-imidazolecarboxamides	172.2414623
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide|C04734	411.0558648	-1	[M+HCOO]-	ABCOOORLYAOBOZ-KQYNXXCUSA-N	C10H15N4O9P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N	1-ribosyl-imidazolecarboxamides	172.004759
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine|C04738	832.2675502	-1	[M-H]-	TZSJGZGYQDNRRX-MPLCHSTDSA-N	C31H53N3O19P2	CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O	Pyrimidine nucleotide sugars	274.7765436
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine|C04738	854.2495502	-1	[M+Na-2H]-	TZSJGZGYQDNRRX-MPLCHSTDSA-N	C31H53N3O19P2	CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O	Pyrimidine nucleotide sugars	279.5952567
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine|C04738	878.2730502	-1	[M+HCOO]-	TZSJGZGYQDNRRX-MPLCHSTDSA-N	C31H53N3O19P2	CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O	Pyrimidine nucleotide sugars	284.9509649
UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine|C04739	848.0934239	-1	[M-H]-	PQKQKKAIMXCPIL-ABYJQTRASA-N	C23H38N3O25P3	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O	Pyrimidine nucleotide sugars	259.4466
UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine|C04739	870.0754239	-1	[M+Na-2H]-	PQKQKKAIMXCPIL-ABYJQTRASA-N	C23H38N3O25P3	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O	Pyrimidine nucleotide sugars	262.8416212
UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine|C04739	894.0989239	-1	[M+HCOO]-	PQKQKKAIMXCPIL-ABYJQTRASA-N	C23H38N3O25P3	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O	Pyrimidine nucleotide sugars	266.6515071
Alprostadil|C04741	353.2333245	-1	[M-H]-	GMVPRGQOIOIIMI-DWKJAMRDSA-N	C20H34O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O	Prostaglandins and related compounds	192.3277313
Alprostadil|C04741	375.2153245	-1	[M+Na-2H]-	GMVPRGQOIOIIMI-DWKJAMRDSA-N	C20H34O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O	Prostaglandins and related compounds	193.5727807
Alprostadil|C04741	399.2388245	-1	[M+HCOO]-	GMVPRGQOIOIIMI-DWKJAMRDSA-N	C20H34O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O	Prostaglandins and related compounds	195.0995615
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate|C04742	319.2278451	-1	[M-H]-	JSFATNQSLKRBCI-VAEKSGALSA-N	C20H32O3	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	185.6776995
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate|C04742	341.2098451	-1	[M+Na-2H]-	JSFATNQSLKRBCI-VAEKSGALSA-N	C20H32O3	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	187.4896106
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate|C04742	365.2333451	-1	[M+HCOO]-	JSFATNQSLKRBCI-VAEKSGALSA-N	C20H32O3	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	189.6367156
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine|C04744	182.0683246	-1	[M-H]-	CGWDNAFNQOBSCK-UHFFFAOYSA-N	C6H9N5O2	CN(C=O)C1=C(NC(=NC1=O)N)N	Hydroxypyrimidines	136.4773295
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine|C04744	204.0503246	-1	[M+Na-2H]-	CGWDNAFNQOBSCK-UHFFFAOYSA-N	C6H9N5O2	CN(C=O)C1=C(NC(=NC1=O)N)N	Hydroxypyrimidines	137.375341
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine|C04744	228.0738246	-1	[M+HCOO]-	CGWDNAFNQOBSCK-UHFFFAOYSA-N	C6H9N5O2	CN(C=O)C1=C(NC(=NC1=O)N)N	Hydroxypyrimidines	138.4286383
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate|C04746	429.3373957	-1	[M-H]-	FXBZYWGMTFSORP-QPCSTCLVSA-N	C28H46O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C	Cholesterols and derivatives	207.6501964
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate|C04746	451.3193957	-1	[M+Na-2H]-	FXBZYWGMTFSORP-QPCSTCLVSA-N	C28H46O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C	Cholesterols and derivatives	209.7461669
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate|C04746	475.3428957	-1	[M+HCOO]-	FXBZYWGMTFSORP-QPCSTCLVSA-N	C28H46O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C	Cholesterols and derivatives	212.2062498
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate|C04751	338.0394658	-1	[M-H]-	XFVULMDJZXYMSG-ZIYNGMLESA-N	C9H14N3O9P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O	Pentose phosphates	166.9287477
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate|C04751	360.0214658	-1	[M+Na-2H]-	XFVULMDJZXYMSG-ZIYNGMLESA-N	C9H14N3O9P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O	Pentose phosphates	166.6610458
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate|C04751	384.0449658	-1	[M+HCOO]-	XFVULMDJZXYMSG-ZIYNGMLESA-N	C9H14N3O9P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O	Pentose phosphates	166.4887501
4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate|C04752	297.999923	-1	[M-H]-	AGQJQCFEPUVXNK-UHFFFAOYSA-N	C6H11N3O7P2	CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O	Organic pyrophosphates	155.3341075
4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate|C04752	319.981923	-1	[M+Na-2H]-	AGQJQCFEPUVXNK-UHFFFAOYSA-N	C6H11N3O7P2	CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O	Organic pyrophosphates	155.6499842
4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate|C04752	344.005423	-1	[M+HCOO]-	AGQJQCFEPUVXNK-UHFFFAOYSA-N	C6H11N3O7P2	CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O	Organic pyrophosphates	156.0946274
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate|C04758	349.2020243	-1	[M-H]-	XEQAHADLFLAPQL-RBIQQSKKSA-N	C20H30O5	CCCCCC(=O)/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O	Prostaglandins and related compounds	190.6444354
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate|C04758	371.1840243	-1	[M+Na-2H]-	XEQAHADLFLAPQL-RBIQQSKKSA-N	C20H30O5	CCCCCC(=O)/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O	Prostaglandins and related compounds	191.9301877
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate|C04758	395.2075243	-1	[M+HCOO]-	XEQAHADLFLAPQL-RBIQQSKKSA-N	C20H30O5	CCCCCC(=O)/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O	Prostaglandins and related compounds	193.4988755
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA|C04760	1198.431869	-1	[M-H]-	MNYDLIUNNOCPHG-LLKMTTQRSA-N	C48H80N7O20P3S	C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5[C@@]4([C@H](CC6C5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C	2,3,4-saturated fatty acyl CoAs	266.377401
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA|C04760	1220.413869	-1	[M+Na-2H]-	MNYDLIUNNOCPHG-LLKMTTQRSA-N	C48H80N7O20P3S	C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5[C@@]4([C@H](CC6C5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C	2,3,4-saturated fatty acyl CoAs	271.7115859
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA|C04760	1244.437369	-1	[M+HCOO]-	MNYDLIUNNOCPHG-LLKMTTQRSA-N	C48H80N7O20P3S	C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5[C@@]4([C@H](CC6C5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C	2,3,4-saturated fatty acyl CoAs	277.4398729
O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate|C04767	487.1558926	-1	[M-H]-	RUBKAAVMXLSLAZ-UVTYLADFSA-N	C14H29N6O11P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O)(CO)O	O-glycosyl compounds	203.3648099
O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate|C04767	509.1378926	-1	[M+Na-2H]-	RUBKAAVMXLSLAZ-UVTYLADFSA-N	C14H29N6O11P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O)(CO)O	O-glycosyl compounds	203.6813053
O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate|C04767	533.1613926	-1	[M+HCOO]-	RUBKAAVMXLSLAZ-UVTYLADFSA-N	C14H29N6O11P	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O)(CO)O	O-glycosyl compounds	204.1757085
L-Mimosine|C04771	197.0567569	-1	[M-H]-	WZNJWVWKTVETCG-YFKPBYRVSA-N	C8H10N2O4	C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	140.7775333
L-Mimosine|C04771	219.0387569	-1	[M+Na-2H]-	WZNJWVWKTVETCG-YFKPBYRVSA-N	C8H10N2O4	C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	141.4355649
L-Mimosine|C04771	243.0622569	-1	[M+HCOO]-	WZNJWVWKTVETCG-YFKPBYRVSA-N	C8H10N2O4	C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	142.2377349
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate|C04773	182.0458578	-1	[M-H]-	VJZTVPVXKYQRJZ-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)CO)C(=O)O	Pyridinecarboxylic acids	135.626139
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate|C04773	204.0278578	-1	[M+Na-2H]-	VJZTVPVXKYQRJZ-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)CO)C(=O)O	Pyridinecarboxylic acids	136.4705251
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate|C04773	228.0513578	-1	[M+HCOO]-	VJZTVPVXKYQRJZ-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)CO)C(=O)O	Pyridinecarboxylic acids	137.4718333
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole|C04778	357.0856877	-1	[M-H]-	ZMRGXEJKZPRBPJ-SYQHCUMBSA-N	C14H19N2O7P	CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Benzimidazole ribonucleosides and ribonucleotides	177.3188556
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole|C04778	379.0676877	-1	[M+Na-2H]-	ZMRGXEJKZPRBPJ-SYQHCUMBSA-N	C14H19N2O7P	CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Benzimidazole ribonucleosides and ribonucleotides	177.31241
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole|C04778	403.0911877	-1	[M+HCOO]-	ZMRGXEJKZPRBPJ-SYQHCUMBSA-N	C14H19N2O7P	CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Benzimidazole ribonucleosides and ribonucleotides	177.4352062
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate|C04780	293.2121951	-1	[M-H]-	BZXZFDKIRZBJEP-JMTMCXQRSA-N	C18H30O3	CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	180.4000477
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate|C04780	315.1941951	-1	[M+Na-2H]-	BZXZFDKIRZBJEP-JMTMCXQRSA-N	C18H30O3	CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	181.4206274
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate|C04780	339.2176951	-1	[M+HCOO]-	BZXZFDKIRZBJEP-JMTMCXQRSA-N	C18H30O3	CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	182.6874956
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate|C04783	199.024788	-1	[M-H]-	MFSRJRFDIILHFC-OLQVQODUSA-N	C8H8O6	C1=C(C(=C[C@@H]([C@@H]1O)O)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	136.5617214
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate|C04783	221.006788	-1	[M+Na-2H]-	MFSRJRFDIILHFC-OLQVQODUSA-N	C8H8O6	C1=C(C(=C[C@@H]([C@@H]1O)O)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	137.1105967
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate|C04783	245.030288	-1	[M+HCOO]-	MFSRJRFDIILHFC-OLQVQODUSA-N	C8H8O6	C1=C(C(=C[C@@H]([C@@H]1O)O)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	137.7892969
13(S)-HPOT|C04785	309.2071097	-1	[M-H]-	UYQGVDXDXBAABN-FQSPHKRJSA-N	C18H30O4	CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	181.4224261
13(S)-HPOT|C04785	331.1891097	-1	[M+Na-2H]-	UYQGVDXDXBAABN-FQSPHKRJSA-N	C18H30O4	CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	182.9517073
13(S)-HPOT|C04785	355.2126097	-1	[M+HCOO]-	UYQGVDXDXBAABN-FQSPHKRJSA-N	C18H30O4	CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	184.7831364
Cyanidin 3-rutinoside 5-glucoside chloride|C04787	791.1806717	-1	[M-H]-	YBNGEAZRGBGUSJ-MWHWZGIKSA-N	C33H41ClO20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O.[Cl-]	NA	261.5121689
Cyanidin 3-rutinoside 5-glucoside chloride|C04787	813.1626717	-1	[M+Na-2H]-	YBNGEAZRGBGUSJ-MWHWZGIKSA-N	C33H41ClO20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O.[Cl-]	NA	265.6183718
Cyanidin 3-rutinoside 5-glucoside chloride|C04787	837.1861717	-1	[M+HCOO]-	YBNGEAZRGBGUSJ-MWHWZGIKSA-N	C33H41ClO20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O.[Cl-]	NA	270.2098461
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione|C04793	315.1601594	-1	[M-H]-	YUHVBHDSVLKFNI-NJSLBKSFSA-N	C19H24O4	CC1=C(C(=C(C=C1)O)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C	Catechols	182.088608
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione|C04793	337.1421594	-1	[M+Na-2H]-	YUHVBHDSVLKFNI-NJSLBKSFSA-N	C19H24O4	CC1=C(C(=C(C=C1)O)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C	Catechols	182.1271602
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione|C04793	361.1656594	-1	[M+HCOO]-	YUHVBHDSVLKFNI-NJSLBKSFSA-N	C19H24O4	CC1=C(C(=C(C=C1)O)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C	Catechols	182.3085052
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04796	228.0513372	-1	[M-H]-	PIYTUGMLAKPQKI-NQIZLHQKSA-N	C9H11NO6	C([C@@H](C(=O)O)N)/C(=C\C(=O)C(=O)O)/C=C/O	L-alpha-amino acids	144.8114421
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04796	250.0333372	-1	[M+Na-2H]-	PIYTUGMLAKPQKI-NQIZLHQKSA-N	C9H11NO6	C([C@@H](C(=O)O)N)/C(=C\C(=O)C(=O)O)/C=C/O	L-alpha-amino acids	145.3699252
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04796	274.0568372	-1	[M+HCOO]-	PIYTUGMLAKPQKI-NQIZLHQKSA-N	C9H11NO6	C([C@@H](C(=O)O)N)/C(=C\C(=O)C(=O)O)/C=C/O	L-alpha-amino acids	146.0750905
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04797	228.0513372	-1	[M-H]-	BHPUNZCEYTVDTI-NQIZLHQKSA-N	C9H11NO6	C([C@@H](C(=O)O)N)/C(=C\O)/C=C/C(=O)C(=O)O	L-alpha-amino acids	145.2990515
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04797	250.0333372	-1	[M+Na-2H]-	BHPUNZCEYTVDTI-NQIZLHQKSA-N	C9H11NO6	C([C@@H](C(=O)O)N)/C(=C\O)/C=C/C(=O)C(=O)O	L-alpha-amino acids	145.8567588
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04797	274.0568372	-1	[M+HCOO]-	BHPUNZCEYTVDTI-NQIZLHQKSA-N	C9H11NO6	C([C@@H](C(=O)O)N)/C(=C\O)/C=C/C(=O)C(=O)O	L-alpha-amino acids	146.5648899
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone|C04798	252.0181189	-1	[M-H]-	FEJSPYHSYAVCGK-UHFFFAOYSA-N	C10H8ClN3O3	C1=CC(=O)C(=O)C(=C1)N2C(=C(C(=CN2)N)Cl)O	NA	150.7779784
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone|C04798	274.0001189	-1	[M+Na-2H]-	FEJSPYHSYAVCGK-UHFFFAOYSA-N	C10H8ClN3O3	C1=CC(=O)C(=O)C(=C1)N2C(=C(C(=CN2)N)Cl)O	NA	150.7022434
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone|C04798	298.0236189	-1	[M+HCOO]-	FEJSPYHSYAVCGK-UHFFFAOYSA-N	C10H8ClN3O3	C1=CC(=O)C(=O)C(=C1)N2C(=C(C(=CN2)N)Cl)O	NA	150.7136163
UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanine|C04804	1121.297012	-1	[M-H]-	GTTWNLXGSDZECO-HOZNVNQUSA-N	C38H60N8O27P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	320.762134
UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanine|C04804	1143.279012	-1	[M+Na-2H]-	GTTWNLXGSDZECO-HOZNVNQUSA-N	C38H60N8O27P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	325.7280636
UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanine|C04804	1167.302512	-1	[M+HCOO]-	GTTWNLXGSDZECO-HOZNVNQUSA-N	C38H60N8O27P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	331.1548105
5(S)-HETE|C04805	319.2278451	-1	[M-H]-	KGIJOOYOSFUGPC-JGKLHWIESA-N	C20H32O3	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	185.6776995
5(S)-HETE|C04805	341.2098451	-1	[M+Na-2H]-	KGIJOOYOSFUGPC-JGKLHWIESA-N	C20H32O3	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	187.4896106
5(S)-HETE|C04805	365.2333451	-1	[M+HCOO]-	KGIJOOYOSFUGPC-JGKLHWIESA-N	C20H32O3	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	189.6367156
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside|C04806	650.2817909	-1	[M-H]-	BHYDXVJSMVVTCR-NQRZIZCBSA-N	C32H45NO13	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2CCC3C2(CCC4C3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)CO)O)O	Steroid glucuronide conjugates	227.1909069
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside|C04806	672.2637909	-1	[M+Na-2H]-	BHYDXVJSMVVTCR-NQRZIZCBSA-N	C32H45NO13	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2CCC3C2(CCC4C3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)CO)O)O	Steroid glucuronide conjugates	230.2694484
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside|C04806	696.2872909	-1	[M+HCOO]-	BHYDXVJSMVVTCR-NQRZIZCBSA-N	C32H45NO13	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2CCC3C2(CCC4C3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)CO)O)O	Steroid glucuronide conjugates	233.7715295
6-Hydroxymethyl-7,8-dihydropterin diphosphate|C04807	354.0009857	-1	[M-H]-	FCQGJGLSOWZZON-UHFFFAOYSA-N	C7H11N5O8P2	C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O	Pterins and derivatives	165.4640115
6-Hydroxymethyl-7,8-dihydropterin diphosphate|C04807	375.9829857	-1	[M+Na-2H]-	FCQGJGLSOWZZON-UHFFFAOYSA-N	C7H11N5O8P2	C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O	Pterins and derivatives	165.2419275
6-Hydroxymethyl-7,8-dihydropterin diphosphate|C04807	400.0064857	-1	[M+HCOO]-	FCQGJGLSOWZZON-UHFFFAOYSA-N	C7H11N5O8P2	C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O	Pterins and derivatives	165.1146594
1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole|C04811	408.092564	-1	[M-H]-	VDSCQGGPSPZSLA-JJNLEZRASA-N	C12H20N5O9P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)NC(=O)CCC(=O)N	NA	185.0847738
1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole|C04811	430.074564	-1	[M+Na-2H]-	VDSCQGGPSPZSLA-JJNLEZRASA-N	C12H20N5O9P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)NC(=O)CCC(=O)N	NA	185.1036629
1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole|C04811	454.098064	-1	[M+HCOO]-	VDSCQGGPSPZSLA-JJNLEZRASA-N	C12H20N5O9P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)NC(=O)CCC(=O)N	NA	185.2628469
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate|C04812	299.0761857	-1	[M-H]-	RCHWKUFHKPKXKQ-UZAAGFTCSA-N	C7H17N4O7P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)O)N=C(N)N)O)N	Aminocyclitols and derivatives	158.7342579
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate|C04812	321.0581857	-1	[M+Na-2H]-	RCHWKUFHKPKXKQ-UZAAGFTCSA-N	C7H17N4O7P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)O)N=C(N)N)O)N	Aminocyclitols and derivatives	158.7286355
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate|C04812	345.0816857	-1	[M+HCOO]-	RCHWKUFHKPKXKQ-UZAAGFTCSA-N	C7H17N4O7P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)O)N=C(N)N)O)N	Aminocyclitols and derivatives	158.8290754
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol|C04814	429.3737812	-1	[M-H]-	DWEXIFLNCXYYAA-IIEBKBIYSA-N	C29H50O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C	Cholesterols and derivatives	207.1311973
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol|C04814	451.3557812	-1	[M+Na-2H]-	DWEXIFLNCXYYAA-IIEBKBIYSA-N	C29H50O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C	Cholesterols and derivatives	209.4884556
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol|C04814	475.3792812	-1	[M+HCOO]-	DWEXIFLNCXYYAA-IIEBKBIYSA-N	C29H50O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C	Cholesterols and derivatives	212.2349845
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one|C04815	157.0506089	-1	[M-H]-	JJEJEUFVVGEVHG-INEUFUBQSA-N	C7H10O4	C1C=C(C(=O)[C@@H]([C@H]1CO)O)O	Cyclohexenones	129.8335069
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one|C04815	179.0326089	-1	[M+Na-2H]-	JJEJEUFVVGEVHG-INEUFUBQSA-N	C7H10O4	C1C=C(C(=O)[C@@H]([C@H]1CO)O)O	Cyclohexenones	131.1755248
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one|C04815	203.0561089	-1	[M+HCOO]-	JJEJEUFVVGEVHG-INEUFUBQSA-N	C7H10O4	C1C=C(C(=O)[C@@H]([C@H]1CO)O)O	Cyclohexenones	132.7103032
beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide|C04819	1041.484467	-1	[M-H]-	UVSCRUWDVRYDQM-JZRPQBGFSA-N	C42H74N8O22	CCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)N	Oligopeptides	346.3987587
beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide|C04819	1063.466467	-1	[M+Na-2H]-	UVSCRUWDVRYDQM-JZRPQBGFSA-N	C42H74N8O22	CCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)N	Oligopeptides	351.8941333
beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide|C04819	1087.489967	-1	[M+HCOO]-	UVSCRUWDVRYDQM-JZRPQBGFSA-N	C42H74N8O22	CCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)N	Oligopeptides	357.9433555
8(R)-HPETE|C04822	335.2227598	-1	[M-H]-	QQUFCXFFOZDXLA-GTYUHVKWSA-N	C20H32O4	CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	187.8503331
8(R)-HPETE|C04822	357.2047598	-1	[M+Na-2H]-	QQUFCXFFOZDXLA-GTYUHVKWSA-N	C20H32O4	CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	189.6753249
8(R)-HPETE|C04822	381.2282598	-1	[M+HCOO]-	QQUFCXFFOZDXLA-GTYUHVKWSA-N	C20H32O4	CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	191.8381782
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole|C04823	453.0664088	-1	[M-H]-	NAQGHJTUZRHGAC-ZZZDFHIKSA-N	C13H19N4O12P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O	1-ribosyl-imidazolecarboxamides	190.7487652
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole|C04823	475.0484088	-1	[M+Na-2H]-	NAQGHJTUZRHGAC-ZZZDFHIKSA-N	C13H19N4O12P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O	1-ribosyl-imidazolecarboxamides	190.8135522
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole|C04823	499.0719088	-1	[M+HCOO]-	NAQGHJTUZRHGAC-ZZZDFHIKSA-N	C13H19N4O12P	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O	1-ribosyl-imidazolecarboxamides	191.0273591
Lipid X|C04824	710.4249637	-1	[M-H]-	HEHQDWUWJVPREQ-XQJZMFRCSA-N	C34H66NO12P	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O	Acylaminosugars	259.5030002
Lipid X|C04824	732.4069637	-1	[M+Na-2H]-	HEHQDWUWJVPREQ-XQJZMFRCSA-N	C34H66NO12P	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O	Acylaminosugars	263.3499009
Lipid X|C04824	756.4304637	-1	[M+HCOO]-	HEHQDWUWJVPREQ-XQJZMFRCSA-N	C34H66NO12P	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O	Acylaminosugars	267.6917532
DIMBOA-glucoside|C04831	372.093596	-1	[M-H]-	WTGXAWKVZMQEDA-XGHDNVSXSA-N	C15H19NO10	COC1=CC2=C(C=C1)N(C(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	O-glycosyl compounds	181.6568563
DIMBOA-glucoside|C04831	394.075596	-1	[M+Na-2H]-	WTGXAWKVZMQEDA-XGHDNVSXSA-N	C15H19NO10	COC1=CC2=C(C=C1)N(C(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	O-glycosyl compounds	181.5349428
DIMBOA-glucoside|C04831	418.099096	-1	[M+HCOO]-	WTGXAWKVZMQEDA-XGHDNVSXSA-N	C15H19NO10	COC1=CC2=C(C=C1)N(C(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	O-glycosyl compounds	181.5374501
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide|C04832	482.0383459	-1	[M-H]-	OBGQLHXSMIBYLN-PWSUYJOCSA-N	C13H26NO10PS3	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCSSCCS(=O)(=O)O)OP(=O)(O)O	N-acyl-L-alpha-amino acids	192.8951893
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide|C04832	504.0203459	-1	[M+Na-2H]-	OBGQLHXSMIBYLN-PWSUYJOCSA-N	C13H26NO10PS3	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCSSCCS(=O)(=O)O)OP(=O)(O)O	N-acyl-L-alpha-amino acids	194.3462438
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide|C04832	528.0438459	-1	[M+HCOO]-	OBGQLHXSMIBYLN-PWSUYJOCSA-N	C13H26NO10PS3	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCSSCCS(=O)(=O)O)OP(=O)(O)O	N-acyl-L-alpha-amino acids	196.076475
Juvenile hormone II acid|C04834	265.1808949	-1	[M-H]-	CZRJNVJQSPMQTQ-XKLQKUTNSA-N	C16H26O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C	Monocyclic monoterpenoids	171.5506267
Juvenile hormone II acid|C04834	287.1628949	-1	[M+Na-2H]-	CZRJNVJQSPMQTQ-XKLQKUTNSA-N	C16H26O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C	Monocyclic monoterpenoids	172.4599608
Juvenile hormone II acid|C04834	311.1863949	-1	[M+HCOO]-	CZRJNVJQSPMQTQ-XKLQKUTNSA-N	C16H26O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C	Monocyclic monoterpenoids	173.5923487
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate|C04835	349.2020243	-1	[M-H]-	YCLHGWBUIYKBPM-ABXKVQRYSA-N	C20H30O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O	Prostaglandins and related compounds	191.7046847
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate|C04835	371.1840243	-1	[M+Na-2H]-	YCLHGWBUIYKBPM-ABXKVQRYSA-N	C20H30O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O	Prostaglandins and related compounds	192.7349081
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate|C04835	395.2075243	-1	[M+HCOO]-	YCLHGWBUIYKBPM-ABXKVQRYSA-N	C20H30O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O	Prostaglandins and related compounds	194.0254356
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate|C04839	403.0551619	-1	[M-H]-	OGFGYTRGDDWUKC-VFAVGCSDSA-N	C12H20O13S	C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O)O)O)O	Disaccharide sulfates	180.2320548
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate|C04839	425.0371619	-1	[M+Na-2H]-	OGFGYTRGDDWUKC-VFAVGCSDSA-N	C12H20O13S	C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O)O)O)O	Disaccharide sulfates	179.8373693
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate|C04839	449.0606619	-1	[M+HCOO]-	OGFGYTRGDDWUKC-VFAVGCSDSA-N	C12H20O13S	C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O)O)O)O	Disaccharide sulfates	179.5434931
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate|C04840	443.3530458	-1	[M-H]-	UQFZKTIHSICSPG-DSHYQQBWSA-N	C29H48O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C	Cholesterols and derivatives	210.1366073
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate|C04840	465.3350458	-1	[M+Na-2H]-	UQFZKTIHSICSPG-DSHYQQBWSA-N	C29H48O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C	Cholesterols and derivatives	212.4645614
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate|C04840	489.3585458	-1	[M+HCOO]-	UQFZKTIHSICSPG-DSHYQQBWSA-N	C29H48O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C	Cholesterols and derivatives	215.178031
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate|C04843	353.2333245	-1	[M-H]-	WPLPEZUSILBTGP-UIKNIFMXSA-N	C20H34O5	CCCCC/C=C\C[C@@H](C(/C=C/C(C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	191.4918427
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate|C04843	375.2153245	-1	[M+Na-2H]-	WPLPEZUSILBTGP-UIKNIFMXSA-N	C20H34O5	CCCCC/C=C\C[C@@H](C(/C=C/C(C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	193.5103605
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate|C04843	399.2388245	-1	[M+HCOO]-	WPLPEZUSILBTGP-UIKNIFMXSA-N	C20H34O5	CCCCC/C=C\C[C@@H](C(/C=C/C(C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	195.8863251
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate|C04844	347.1499887	-1	[M-H]-	HRJXKKSJPNWKCP-UNXDAHLPSA-N	C19H24O6	C/C(=C\C=C(\C(=O)O)/O)/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C	Medium-chain keto acids and derivatives	186.6145946
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate|C04844	369.1319887	-1	[M+Na-2H]-	HRJXKKSJPNWKCP-UNXDAHLPSA-N	C19H24O6	C/C(=C\C=C(\C(=O)O)/O)/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C	Medium-chain keto acids and derivatives	187.1525104
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate|C04844	393.1554887	-1	[M+HCOO]-	HRJXKKSJPNWKCP-UNXDAHLPSA-N	C19H24O6	C/C(=C\C=C(\C(=O)O)/O)/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C	Medium-chain keto acids and derivatives	187.8898619
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine|C04847	544.1882843	-1	[M-H]-	NNISLDGFPWIBDF-LQHNAXJESA-N	C20H35NO16	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O	Acylaminosugars	215.8841732
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine|C04847	566.1702843	-1	[M+Na-2H]-	NNISLDGFPWIBDF-LQHNAXJESA-N	C20H35NO16	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O	Acylaminosugars	216.3736784
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine|C04847	590.1937843	-1	[M+HCOO]-	NNISLDGFPWIBDF-LQHNAXJESA-N	C20H35NO16	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O	Acylaminosugars	217.0701346
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid|C04849	335.2227598	-1	[M-H]-	SGTUOBURCVMACZ-NSIHWEAISA-N	C20H32O4	CCCCC/C=C\CC1[C@@H](O1)/C=C/C(C/C=C\CCCC(=O)O)O	Hepoxilins	190.0930244
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid|C04849	357.2047598	-1	[M+Na-2H]-	SGTUOBURCVMACZ-NSIHWEAISA-N	C20H32O4	CCCCC/C=C\CC1[C@@H](O1)/C=C/C(C/C=C\CCCC(=O)O)O	Hepoxilins	191.7851381
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid|C04849	381.2282598	-1	[M+HCOO]-	SGTUOBURCVMACZ-NSIHWEAISA-N	C20H32O4	CCCCC/C=C\CC1[C@@H](O1)/C=C/C(C/C=C\CCCC(=O)O)O	Hepoxilins	193.8032335
20-OH-Leukotriene B4|C04853	351.2176744	-1	[M-H]-	PTJFJXLGRSTECQ-PSPARDEHSA-N	C20H32O5	C(CC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)CCO	Leukotrienes	189.6511645
20-OH-Leukotriene B4|C04853	373.1996744	-1	[M+Na-2H]-	PTJFJXLGRSTECQ-PSPARDEHSA-N	C20H32O5	C(CC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)CCO	Leukotrienes	191.5615352
20-OH-Leukotriene B4|C04853	397.2231744	-1	[M+HCOO]-	PTJFJXLGRSTECQ-PSPARDEHSA-N	C20H32O5	C(CC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)CCO	Leukotrienes	193.8192067
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide|C04856	682.1280368	-1	[M-H]-	IDBZKGQRLBFUFQ-VPHRTNKSSA-N	C21H31N7O15P2	C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	Purine nucleotide sugars	226.4622267
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide|C04856	704.1100368	-1	[M+Na-2H]-	IDBZKGQRLBFUFQ-VPHRTNKSSA-N	C21H31N7O15P2	C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	Purine nucleotide sugars	228.3041767
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide|C04856	728.1335368	-1	[M+HCOO]-	IDBZKGQRLBFUFQ-VPHRTNKSSA-N	C21H31N7O15P2	C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	Purine nucleotide sugars	230.4563113
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]|C04858	563.1406058	-1	[M-H]-	NTDLXWMIWOECHG-YRCFQSNFSA-N	C26H28O14	C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	Flavonoid-7-O-glycosides	219.4413044
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]|C04858	585.1226058	-1	[M+Na-2H]-	NTDLXWMIWOECHG-YRCFQSNFSA-N	C26H28O14	C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	Flavonoid-7-O-glycosides	221.1809487
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]|C04858	609.1461058	-1	[M+HCOO]-	NTDLXWMIWOECHG-YRCFQSNFSA-N	C26H28O14	C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	Flavonoid-7-O-glycosides	223.2382327
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside|C04859	591.3538337	-1	[M-H]-	QJEQHVALLZCTGC-HPNIRRCESA-N	C33H52O9	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O[C@]17CC[C@@](O7)(C)CO	Steroidal saponins	223.3362655
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside|C04859	613.3358337	-1	[M+Na-2H]-	QJEQHVALLZCTGC-HPNIRRCESA-N	C33H52O9	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O[C@]17CC[C@@](O7)(C)CO	Steroidal saponins	226.8778884
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside|C04859	637.3593337	-1	[M+HCOO]-	QJEQHVALLZCTGC-HPNIRRCESA-N	C33H52O9	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O[C@]17CC[C@@](O7)(C)CO	Steroidal saponins	230.9006162
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04861	665.2145587	-1	[M-H]-	NXPDEZAEUSDDQF-SHOVVSDRSA-N	C24H42O21	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O	Oligosaccharides	227.2631015
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04861	687.1965587	-1	[M+Na-2H]-	NXPDEZAEUSDDQF-SHOVVSDRSA-N	C24H42O21	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O	Oligosaccharides	228.5222067
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04861	711.2200587	-1	[M+HCOO]-	NXPDEZAEUSDDQF-SHOVVSDRSA-N	C24H42O21	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O	Oligosaccharides	230.0627825
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine|C04862	785.552724	-1	[M-H]-	QPCQVOLQSLKQHW-FAIXQHPJSA-O	C40H86NO7P2S	CCCCCCCCCCCCCCCCP(=O)(O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CSCCCCCCCCCCCCCCCC	Phosphocholines	279.2203829
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine|C04862	807.534724	-1	[M+Na-2H]-	QPCQVOLQSLKQHW-FAIXQHPJSA-O	C40H86NO7P2S	CCCCCCCCCCCCCCCCP(=O)(O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CSCCCCCCCCCCCCCCCC	Phosphocholines	282.9679956
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine|C04862	831.558224	-1	[M+HCOO]-	QPCQVOLQSLKQHW-FAIXQHPJSA-O	C40H86NO7P2S	CCCCCCCCCCCCCCCCP(=O)(O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CSCCCCCCCCCCCCCCCC	Phosphocholines	287.1217915
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate|C04864	458.0609755	-1	[M-H]-	BWBRFVRXCBBDEH-ZTVLJYEESA-N	C14H21NO14S	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O	Acylaminosugars	191.8499671
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate|C04864	480.0429755	-1	[M+Na-2H]-	BWBRFVRXCBBDEH-ZTVLJYEESA-N	C14H21NO14S	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O	Acylaminosugars	191.8378921
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate|C04864	504.0664755	-1	[M+HCOO]-	BWBRFVRXCBBDEH-ZTVLJYEESA-N	C14H21NO14S	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O	Acylaminosugars	191.9682924
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate|C04865	458.0609755	-1	[M-H]-	BUJZTFINDCQRGP-ZTVLJYEESA-N	C14H21NO14S	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O	Acylaminosugars	192.3880544
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate|C04865	480.0429755	-1	[M+Na-2H]-	BUJZTFINDCQRGP-ZTVLJYEESA-N	C14H21NO14S	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O	Acylaminosugars	192.4421921
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate|C04865	504.0664755	-1	[M+HCOO]-	BUJZTFINDCQRGP-ZTVLJYEESA-N	C14H21NO14S	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O	Acylaminosugars	192.6462937
Juvenile hormone II|C04867	279.196545	-1	[M-H]-	CPVQJXZBSGXTGJ-TZDLBHCHSA-N	C17H28O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C	Monocyclic monoterpenoids	175.6928328
Juvenile hormone II|C04867	301.178545	-1	[M+Na-2H]-	CPVQJXZBSGXTGJ-TZDLBHCHSA-N	C17H28O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C	Monocyclic monoterpenoids	176.7267984
Juvenile hormone II|C04867	325.202045	-1	[M+HCOO]-	CPVQJXZBSGXTGJ-TZDLBHCHSA-N	C17H28O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C	Monocyclic monoterpenoids	178.0006403
Haloxyfop|C04871	360.0255703	-1	[M-H]-	GOCUAJYOYBLQRH-UHFFFAOYSA-N	C15H11ClF3NO4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	Aryloxyphenoxypropionic acids	173.6828391
Haloxyfop|C04871	382.0075703	-1	[M+Na-2H]-	GOCUAJYOYBLQRH-UHFFFAOYSA-N	C15H11ClF3NO4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	Aryloxyphenoxypropionic acids	173.0850608
Haloxyfop|C04871	406.0310703	-1	[M+HCOO]-	GOCUAJYOYBLQRH-UHFFFAOYSA-N	C15H11ClF3NO4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	Aryloxyphenoxypropionic acids	172.560008
1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine|C04873	734.5765571	-1	[M-H]-	WLWWVTPUDQTUJU-KDXMTYKHSA-O	C40H84N2O5PS	CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	Phosphocholines	272.7913495
1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine|C04873	756.5585571	-1	[M+Na-2H]-	WLWWVTPUDQTUJU-KDXMTYKHSA-O	C40H84N2O5PS	CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	Phosphocholines	276.6166522
1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine|C04873	780.5820571	-1	[M+HCOO]-	WLWWVTPUDQTUJU-KDXMTYKHSA-O	C40H84N2O5PS	CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	Phosphocholines	280.8629411
7,8-Dihydroneopterin|C04874	254.089454	-1	[M-H]-	YQIFAMYNGGOTFB-XINAWCOVSA-N	C9H13N5O4	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	156.1758694
7,8-Dihydroneopterin|C04874	276.071454	-1	[M+Na-2H]-	YQIFAMYNGGOTFB-XINAWCOVSA-N	C9H13N5O4	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	155.9606231
7,8-Dihydroneopterin|C04874	300.094954	-1	[M+HCOO]-	YQIFAMYNGGOTFB-XINAWCOVSA-N	C9H13N5O4	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	155.8291093
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol|C04875	292.1917939	-1	[M-H]-	LGXDICLRWHYEIS-UHFFFAOYSA-N	C17H27NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2O)O	Tetralins	173.9223047
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol|C04875	314.1737939	-1	[M+Na-2H]-	LGXDICLRWHYEIS-UHFFFAOYSA-N	C17H27NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2O)O	Tetralins	174.4318577
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol|C04875	338.1972939	-1	[M+HCOO]-	LGXDICLRWHYEIS-UHFFFAOYSA-N	C17H27NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2O)O	Tetralins	175.1158128
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine|C04876	853.3319886	-1	[M-H]-	GGQSPFOOXYIGQQ-IEZVQVLWSA-N	C33H54N6O20	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O	NA	272.2916196
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine|C04876	875.3139886	-1	[M+Na-2H]-	GGQSPFOOXYIGQQ-IEZVQVLWSA-N	C33H54N6O20	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O	NA	276.0569355
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine|C04876	899.3374886	-1	[M+HCOO]-	GGQSPFOOXYIGQQ-IEZVQVLWSA-N	C33H54N6O20	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O	NA	280.2876132
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate|C04877	1050.259899	-1	[M-H]-	QUHLBZKCGUXHGP-BHBBPGSKSA-N	C35H55N7O26P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	301.5565889
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate|C04877	1072.241899	-1	[M+Na-2H]-	QUHLBZKCGUXHGP-BHBBPGSKSA-N	C35H55N7O26P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	306.2665787
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate|C04877	1096.265399	-1	[M+HCOO]-	QUHLBZKCGUXHGP-BHBBPGSKSA-N	C35H55N7O26P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	311.4382202
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine|C04882	1192.334126	-1	[M-H]-	IMWOXEZVYQDRDF-MCZXNMLPSA-N	C41H65N9O28P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	338.3299607
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine|C04882	1214.316126	-1	[M+Na-2H]-	IMWOXEZVYQDRDF-MCZXNMLPSA-N	C41H65N9O28P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	343.3829765
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine|C04882	1238.339626	-1	[M+HCOO]-	IMWOXEZVYQDRDF-MCZXNMLPSA-N	C41H65N9O28P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Oligopeptides	348.8796958
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone|C04883	290.1761439	-1	[M-H]-	IXHBTMCLRNMKHZ-UHFFFAOYSA-N	C17H25NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O	Tetralins	173.9362896
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone|C04883	312.1581439	-1	[M+Na-2H]-	IXHBTMCLRNMKHZ-UHFFFAOYSA-N	C17H25NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O	Tetralins	174.3094854
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone|C04883	336.1816439	-1	[M+HCOO]-	IXHBTMCLRNMKHZ-UHFFFAOYSA-N	C17H25NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O	Tetralins	174.8430743
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine|C04886	673.2308775	-1	[M-H]-	RPSBVJXBTXEJJG-LURNZOHQSA-N	C25H42N2O19	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O	Neuraminic acids	241.8796573
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine|C04886	695.2128775	-1	[M+Na-2H]-	RPSBVJXBTXEJJG-LURNZOHQSA-N	C25H42N2O19	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O	Neuraminic acids	243.7789633
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine|C04886	719.2363775	-1	[M+HCOO]-	RPSBVJXBTXEJJG-LURNZOHQSA-N	C25H42N2O19	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O	Neuraminic acids	246.0154978
7,8-Dihydroneopterin 3'-triphosphate|C04895	493.9884456	-1	[M-H]-	DGGUVLXVLHAAGT-XINAWCOVSA-N	C9H16N5O13P3	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Biopterins and derivatives	188.7938297
7,8-Dihydroneopterin 3'-triphosphate|C04895	515.9704456	-1	[M+Na-2H]-	DGGUVLXVLHAAGT-XINAWCOVSA-N	C9H16N5O13P3	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Biopterins and derivatives	189.0584053
7,8-Dihydroneopterin 3'-triphosphate|C04895	539.9939456	-1	[M+HCOO]-	DGGUVLXVLHAAGT-XINAWCOVSA-N	C9H16N5O13P3	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Biopterins and derivatives	189.490006
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide|C04896	576.0749386	-1	[M-H]-	QOUSHGMTBIIAHR-KEOHHSTQSA-N	C15H25N5O15P2	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N/[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N	1-ribosyl-imidazolecarboxamides	209.0911443
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide|C04896	598.0569386	-1	[M+Na-2H]-	QOUSHGMTBIIAHR-KEOHHSTQSA-N	C15H25N5O15P2	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N/[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N	1-ribosyl-imidazolecarboxamides	209.7704436
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide|C04896	622.0804386	-1	[M+HCOO]-	QOUSHGMTBIIAHR-KEOHHSTQSA-N	C15H25N5O15P2	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N/[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N	1-ribosyl-imidazolecarboxamides	210.66473
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate|C04899	762.0943673	-1	[M-H]-	SZKXTJUOKARGIY-VPHRTNKSSA-N	C21H32N7O18P3	C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	Purine nucleotide sugars	236.8708252
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate|C04899	784.0763673	-1	[M+Na-2H]-	SZKXTJUOKARGIY-VPHRTNKSSA-N	C21H32N7O18P3	C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	Purine nucleotide sugars	239.3176493
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate|C04899	808.0998673	-1	[M+HCOO]-	SZKXTJUOKARGIY-VPHRTNKSSA-N	C21H32N7O18P3	C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	Purine nucleotide sugars	242.1151995
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide|C04900	813.1367022	-1	[M-H]-	AEYXZGCDWDUIKX-OFFAAIFBSA-N	C33H34O24	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O	Flavonoid-7-O-glucuronides	260.8858017
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide|C04900	835.1187022	-1	[M+Na-2H]-	AEYXZGCDWDUIKX-OFFAAIFBSA-N	C33H34O24	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O	Flavonoid-7-O-glucuronides	264.71505
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide|C04900	859.1422022	-1	[M+HCOO]-	AEYXZGCDWDUIKX-OFFAAIFBSA-N	C33H34O24	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O	Flavonoid-7-O-glucuronides	269.0012894
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine|C04904	938.3847525	-1	[M-H]-	BLHSZJFFDPSTHR-FZNRESIQSA-N	C37H61N7O21	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C	Peptides	302.7114444
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine|C04904	960.3667525	-1	[M+Na-2H]-	BLHSZJFFDPSTHR-FZNRESIQSA-N	C37H61N7O21	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C	Peptides	307.3553828
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine|C04904	984.3902525	-1	[M+HCOO]-	BLHSZJFFDPSTHR-FZNRESIQSA-N	C37H61N7O21	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C	Peptides	312.5192641
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04905	337.0669235	-1	[M-H]-	GUWSQVZFXHIGLN-UHFFFAOYSA-M	C14H19BrN4O	CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-]	Aminopyrimidines and derivatives	173.4919919
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04905	359.0489235	-1	[M+Na-2H]-	GUWSQVZFXHIGLN-UHFFFAOYSA-M	C14H19BrN4O	CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-]	Aminopyrimidines and derivatives	174.3613288
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04905	383.0724235	-1	[M+HCOO]-	GUWSQVZFXHIGLN-UHFFFAOYSA-M	C14H19BrN4O	CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-]	Aminopyrimidines and derivatives	175.4324745
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04908	338.0509391	-1	[M-H]-	BLLOMHPIZIGHBI-UHFFFAOYSA-N	C14H18BrN3O2	CC1=C(C=CC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Br-]	Pyrimidones	172.8598717
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04908	360.0329391	-1	[M+Na-2H]-	BLLOMHPIZIGHBI-UHFFFAOYSA-N	C14H18BrN3O2	CC1=C(C=CC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Br-]	Pyrimidones	173.6499205
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04908	384.0564391	-1	[M+HCOO]-	BLLOMHPIZIGHBI-UHFFFAOYSA-N	C14H18BrN3O2	CC1=C(C=CC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Br-]	Pyrimidones	174.633985
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide|C04916	576.0749386	-1	[M-H]-	BLKFNHOCHNCLII-GHVQHMAVSA-N	C15H25N5O15P2	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N	1-ribosyl-imidazolecarboxamides	210.96722
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide|C04916	598.0569386	-1	[M+Na-2H]-	BLKFNHOCHNCLII-GHVQHMAVSA-N	C15H25N5O15P2	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N	1-ribosyl-imidazolecarboxamides	211.8230453
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide|C04916	622.0804386	-1	[M+HCOO]-	BLKFNHOCHNCLII-GHVQHMAVSA-N	C15H25N5O15P2	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N	1-ribosyl-imidazolecarboxamides	212.908804
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04923	868.2939313	-1	[M-H]-	JMTBNWRTXSLTIC-IHGLRESESA-N	C32H55NO26	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O	Oligosaccharides	268.1831494
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04923	890.2759313	-1	[M+Na-2H]-	JMTBNWRTXSLTIC-IHGLRESESA-N	C32H55NO26	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O	Oligosaccharides	271.6485309
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04923	914.2994313	-1	[M+HCOO]-	JMTBNWRTXSLTIC-IHGLRESESA-N	C32H55NO26	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O	Oligosaccharides	275.5654129
Argatroban|C04931	507.2394895	-1	[M-H]-	KXNPVXPOPUZYGB-VSVYTNTFSA-N	C23H36N6O5S	C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C	Dipeptides	208.0553378
Argatroban|C04931	529.2214895	-1	[M+Na-2H]-	KXNPVXPOPUZYGB-VSVYTNTFSA-N	C23H36N6O5S	C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C	Dipeptides	209.6277619
Argatroban|C04931	553.2449895	-1	[M+HCOO]-	KXNPVXPOPUZYGB-VSVYTNTFSA-N	C23H36N6O5S	C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C	Dipeptides	211.4971833
Fructose 1-phosphate(pyranose)|C05001	259.0224187	-1	[M-H]-	HXRNACQBNUPKDX-VRPWFDPXSA-N	C6H13O9P	C1[C@H]([C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Monoalkyl phosphates	147.2110717
Fructose 1-phosphate(pyranose)|C05001	281.0044187	-1	[M+Na-2H]-	HXRNACQBNUPKDX-VRPWFDPXSA-N	C6H13O9P	C1[C@H]([C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Monoalkyl phosphates	147.5355995
Fructose 1-phosphate(pyranose)|C05001	305.0279187	-1	[M+HCOO]-	HXRNACQBNUPKDX-VRPWFDPXSA-N	C6H13O9P	C1[C@H]([C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Monoalkyl phosphates	147.9877119
Histidylleucine|C05010	267.1462407	-1	[M-H]-	MMFKFJORZBJVNF-UWVGGRQHSA-N	C12H20N4O3	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N	Dipeptides	163.2718802
Histidylleucine|C05010	289.1282407	-1	[M+Na-2H]-	MMFKFJORZBJVNF-UWVGGRQHSA-N	C12H20N4O3	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N	Dipeptides	163.7016753
Histidylleucine|C05010	313.1517407	-1	[M+HCOO]-	MMFKFJORZBJVNF-UWVGGRQHSA-N	C12H20N4O3	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N	Dipeptides	164.2828256
Hydroxytamoxifen|C05011	386.2125294	-1	[M-H]-	TXUZVZSFRXZGTL-QPLCGJKRSA-N	C26H29NO2	CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3	Stilbenes	200.9791016
Hydroxytamoxifen|C05011	408.1945294	-1	[M+Na-2H]-	TXUZVZSFRXZGTL-QPLCGJKRSA-N	C26H29NO2	CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3	Stilbenes	200.9116943
Hydroxytamoxifen|C05011	432.2180294	-1	[M+HCOO]-	TXUZVZSFRXZGTL-QPLCGJKRSA-N	C26H29NO2	CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3	Stilbenes	200.9966483
L-Glutamate methylester|C05016	160.0615079	-1	[M-H]-	SEWIYICDCVPBEW-BYPYZUCNSA-N	C6H11NO4	COC(=O)[C@H](CCC(=O)O)N	Glutamic acid and derivatives	132.4131079
L-Glutamate methylester|C05016	182.0435079	-1	[M+Na-2H]-	SEWIYICDCVPBEW-BYPYZUCNSA-N	C6H11NO4	COC(=O)[C@H](CCC(=O)O)N	Glutamic acid and derivatives	134.3123385
L-Glutamate methylester|C05016	206.0670079	-1	[M+HCOO]-	SEWIYICDCVPBEW-BYPYZUCNSA-N	C6H11NO4	COC(=O)[C@H](CCC(=O)O)N	Glutamic acid and derivatives	136.4563248
N3-Metyladenine|C05026	150.0784954	-1	[M-H]-	ICMSBKUUXMDWAQ-UHFFFAOYSA-N	C6H9N5	CN1C=NC(C2=C1N=CN2)N	Purines and purine derivatives	128.7379951
N3-Metyladenine|C05026	172.0604954	-1	[M+Na-2H]-	ICMSBKUUXMDWAQ-UHFFFAOYSA-N	C6H9N5	CN1C=NC(C2=C1N=CN2)N	Purines and purine derivatives	129.7405253
N3-Metyladenine|C05026	196.0839954	-1	[M+HCOO]-	ICMSBKUUXMDWAQ-UHFFFAOYSA-N	C6H9N5	CN1C=NC(C2=C1N=CN2)N	Purines and purine derivatives	130.8993624
Norethindrone|C05028	297.1859803	-1	[M-H]-	VIKNJXKGJWUCNN-XGXHKTLJSA-N	C20H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	182.1764287
Norethindrone|C05028	319.1679803	-1	[M+Na-2H]-	VIKNJXKGJWUCNN-XGXHKTLJSA-N	C20H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	182.1908822
Norethindrone|C05028	343.1914803	-1	[M+HCOO]-	VIKNJXKGJWUCNN-XGXHKTLJSA-N	C20H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	182.3485486
O6-Methyl-2'-deoxyguanosine|C05031	280.1051041	-1	[M-H]-	BCKDNMPYCIOBTA-RRKCRQDMSA-N	C11H15N5O4	COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)N	Purine 2'-deoxyribonucleosides	164.6697212
O6-Methyl-2'-deoxyguanosine|C05031	302.0871041	-1	[M+Na-2H]-	BCKDNMPYCIOBTA-RRKCRQDMSA-N	C11H15N5O4	COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)N	Purine 2'-deoxyribonucleosides	164.330139
O6-Methyl-2'-deoxyguanosine|C05031	326.1106041	-1	[M+HCOO]-	BCKDNMPYCIOBTA-RRKCRQDMSA-N	C11H15N5O4	COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)N	Purine 2'-deoxyribonucleosides	164.0722861
Ribulose|C05052	149.0455235	-1	[M-H]-	ZAQJHHRNXZUBTE-UHFFFAOYSA-N	C5H10O5	C(C(C(C(=O)CO)O)O)O	Pentoses	124.880456
Ribulose|C05052	171.0275235	-1	[M+Na-2H]-	ZAQJHHRNXZUBTE-UHFFFAOYSA-N	C5H10O5	C(C(C(C(=O)CO)O)O)O	Pentoses	127.0037896
Ribulose|C05052	195.0510235	-1	[M+HCOO]-	ZAQJHHRNXZUBTE-UHFFFAOYSA-N	C5H10O5	C(C(C(C(=O)CO)O)O)O	Pentoses	129.3851471
m-Aminophenol|C05058	108.0454639	-1	[M-H]-	CWLKGDAVCFYWJK-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC(=C1)O)N	Aniline and substituted anilines	118.9759845
m-Aminophenol|C05058	130.0274639	-1	[M+Na-2H]-	CWLKGDAVCFYWJK-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC(=C1)O)N	Aniline and substituted anilines	121.5408648
m-Aminophenol|C05058	154.0509639	-1	[M+HCOO]-	CWLKGDAVCFYWJK-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC(=C1)O)N	Aniline and substituted anilines	124.391572
o-Benzosemiquinone|C05060	108.0216544	-1	[M-H]-	KQFIBEWFMDGKRQ-UHFFFAOYSA-N	C6H5O2	C1=CC=C(C(=C1)O)[O]	NA	116.922657
o-Benzosemiquinone|C05060	130.0036544	-1	[M+Na-2H]-	KQFIBEWFMDGKRQ-UHFFFAOYSA-N	C6H5O2	C1=CC=C(C(=C1)O)[O]	NA	119.4095734
o-Benzosemiquinone|C05060	154.0271544	-1	[M+HCOO]-	KQFIBEWFMDGKRQ-UHFFFAOYSA-N	C6H5O2	C1=CC=C(C(=C1)O)[O]	NA	122.1736075
Chlorsulfuron|C05071	356.0225526	-1	[M-H]-	VJYIFXVZLXQVHO-UHFFFAOYSA-N	C12H12ClN5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl	S-triazinyl-2-sulfonylureas	173.1248818
Chlorsulfuron|C05071	378.0045526	-1	[M+Na-2H]-	VJYIFXVZLXQVHO-UHFFFAOYSA-N	C12H12ClN5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl	S-triazinyl-2-sulfonylureas	172.9802854
Chlorsulfuron|C05071	402.0280526	-1	[M+HCOO]-	VJYIFXVZLXQVHO-UHFFFAOYSA-N	C12H12ClN5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl	S-triazinyl-2-sulfonylureas	172.943649
Coumermycin A1|C05073	1108.36804	-1	[M-H]-	WTIJXIZOODAMJT-DHFGXMAYSA-N	C55H59N5O20	CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	Coumarin glycosides	285.9938286
Coumermycin A1|C05073	1130.35004	-1	[M+Na-2H]-	WTIJXIZOODAMJT-DHFGXMAYSA-N	C55H59N5O20	CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	Coumarin glycosides	290.6745428
Coumermycin A1|C05073	1154.37354	-1	[M+HCOO]-	WTIJXIZOODAMJT-DHFGXMAYSA-N	C55H59N5O20	CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	Coumarin glycosides	295.7621817
Imazaquin|C05076	310.1196915	-1	[M-H]-	CABMTIJINOIHOD-UHFFFAOYSA-N	C17H17N3O3	CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C	Quinoline carboxylic acids	177.3016711
Imazaquin|C05076	332.1016915	-1	[M+Na-2H]-	CABMTIJINOIHOD-UHFFFAOYSA-N	C17H17N3O3	CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C	Quinoline carboxylic acids	176.9703744
Imazaquin|C05076	356.1251915	-1	[M+HCOO]-	CABMTIJINOIHOD-UHFFFAOYSA-N	C17H17N3O3	CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C	Quinoline carboxylic acids	176.7385961
Nalidixic acid|C05079	231.0774923	-1	[M-H]-	MHWLWQUZZRMNGJ-UHFFFAOYSA-N	C12H12N2O3	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	Naphthyridine carboxylic acids and derivatives	153.9043092
Nalidixic acid|C05079	253.0594923	-1	[M+Na-2H]-	MHWLWQUZZRMNGJ-UHFFFAOYSA-N	C12H12N2O3	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	Naphthyridine carboxylic acids and derivatives	153.8477057
Nalidixic acid|C05079	277.0829923	-1	[M+HCOO]-	MHWLWQUZZRMNGJ-UHFFFAOYSA-N	C12H12N2O3	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	Naphthyridine carboxylic acids and derivatives	153.8911066
Novobiocin|C05080	611.2246103	-1	[M-H]-	YJQPYGGHQPGBLI-KGSXXDOSSA-N	C31H36N2O11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O	Coumarin glycosides	238.1428013
Novobiocin|C05080	633.2066103	-1	[M+Na-2H]-	YJQPYGGHQPGBLI-KGSXXDOSSA-N	C31H36N2O11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O	Coumarin glycosides	240.4441236
Novobiocin|C05080	657.2301103	-1	[M+HCOO]-	YJQPYGGHQPGBLI-KGSXXDOSSA-N	C31H36N2O11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O	Coumarin glycosides	243.1057318
3-Ureidoisobutyrate|C05100	145.0618423	-1	[M-H]-	PHENTZNALBMCQD-UHFFFAOYSA-N	C5H10N2O3	CC(CNC(=O)N)C(=O)O	Ureas	129.4749477
3-Ureidoisobutyrate|C05100	167.0438423	-1	[M+Na-2H]-	PHENTZNALBMCQD-UHFFFAOYSA-N	C5H10N2O3	CC(CNC(=O)N)C(=O)O	Ureas	131.8400216
3-Ureidoisobutyrate|C05100	191.0673423	-1	[M+HCOO]-	PHENTZNALBMCQD-UHFFFAOYSA-N	C5H10N2O3	CC(CNC(=O)N)C(=O)O	Ureas	134.4817027
4alpha-Methylzymosterol|C05103	397.3475665	-1	[M-H]-	FOUJWBXBKVVHCJ-GXYLSVPFSA-N	C28H46O	CC1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3CCC4[C@H](C)CCC=C(C)C)C	Cholesterols and derivatives	207.3756567
4alpha-Methylzymosterol|C05103	419.3295665	-1	[M+Na-2H]-	FOUJWBXBKVVHCJ-GXYLSVPFSA-N	C28H46O	CC1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3CCC4[C@H](C)CCC=C(C)C)C	Cholesterols and derivatives	209.1460437
4alpha-Methylzymosterol|C05103	443.3530665	-1	[M+HCOO]-	FOUJWBXBKVVHCJ-GXYLSVPFSA-N	C28H46O	CC1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3CCC4[C@H](C)CCC=C(C)C)C	Cholesterols and derivatives	211.2517479
Delta7,24-Cholestadien-3beta-ol|C05104	383.3319164	-1	[M-H]-	PKEPPDGGTSZLBL-WIMCOPAWSA-N	C27H44O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	204.6871126
Delta7,24-Cholestadien-3beta-ol|C05104	405.3139164	-1	[M+Na-2H]-	PKEPPDGGTSZLBL-WIMCOPAWSA-N	C27H44O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	206.2458271
Delta7,24-Cholestadien-3beta-ol|C05104	429.3374164	-1	[M+HCOO]-	PKEPPDGGTSZLBL-WIMCOPAWSA-N	C27H44O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	208.119313
7-Dehydrodesmosterol|C05107	381.3162663	-1	[M-H]-	RUSSPKPUXDSHNC-DDPQNLDTSA-N	C27H42O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	205.2314098
7-Dehydrodesmosterol|C05107	403.2982663	-1	[M+Na-2H]-	RUSSPKPUXDSHNC-DDPQNLDTSA-N	C27H42O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	206.628832
7-Dehydrodesmosterol|C05107	427.3217663	-1	[M+HCOO]-	RUSSPKPUXDSHNC-DDPQNLDTSA-N	C27H42O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	208.3256397
14-Demethyllanosterol|C05108	411.3632165	-1	[M-H]-	CHGIKSSZNBCNDW-HFPXORMNSA-N	C29H48O	C[C@H](CCC=C(C)C)[C@H]1CCC2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C	Triterpenoids	211.6118606
14-Demethyllanosterol|C05108	433.3452165	-1	[M+Na-2H]-	CHGIKSSZNBCNDW-HFPXORMNSA-N	C29H48O	C[C@H](CCC=C(C)C)[C@H]1CCC2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C	Triterpenoids	213.518323
14-Demethyllanosterol|C05108	457.3687165	-1	[M+HCOO]-	CHGIKSSZNBCNDW-HFPXORMNSA-N	C29H48O	C[C@H](CCC=C(C)C)[C@H]1CCC2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C	Triterpenoids	215.7737987
24,25-Dihydrolanosterol|C05109	427.3945167	-1	[M-H]-	MBZYKEVPFYHDOH-BQNIITSRSA-N	C30H52O	C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C	Triterpenoids	210.330868
24,25-Dihydrolanosterol|C05109	449.3765167	-1	[M+Na-2H]-	MBZYKEVPFYHDOH-BQNIITSRSA-N	C30H52O	C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C	Triterpenoids	212.760655
24,25-Dihydrolanosterol|C05109	473.4000167	-1	[M+HCOO]-	MBZYKEVPFYHDOH-BQNIITSRSA-N	C30H52O	C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C	Triterpenoids	215.5873602
4alpha-Methylcholesta-8-en-3beta-ol|C05110	399.3632165	-1	[M-H]-	SCEZIHJVTBQOLS-GDNVEGMJSA-N	C28H48O	C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O	Cholesterols and derivatives	204.2949137
4alpha-Methylcholesta-8-en-3beta-ol|C05110	421.3452165	-1	[M+Na-2H]-	SCEZIHJVTBQOLS-GDNVEGMJSA-N	C28H48O	C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O	Cholesterols and derivatives	206.314693
4alpha-Methylcholesta-8-en-3beta-ol|C05110	445.3687165	-1	[M+HCOO]-	SCEZIHJVTBQOLS-GDNVEGMJSA-N	C28H48O	C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O	Cholesterols and derivatives	208.6927087
Methostenol|C05111	399.3632165	-1	[M-H]-	LMYZQUNLYGJIHI-CEYCLBAKSA-N	C28H48O	C[C@@H]1[C@H](CC[C@]2(C1CC=C3C2CC[C@]4(C3CCC4C(C)CCCC(C)C)C)C)O	Cholesterols and derivatives	204.2275983
Methostenol|C05111	421.3452165	-1	[M+Na-2H]-	LMYZQUNLYGJIHI-CEYCLBAKSA-N	C28H48O	C[C@@H]1[C@H](CC[C@]2(C1CC=C3C2CC[C@]4(C3CCC4C(C)CCCC(C)C)C)C)O	Cholesterols and derivatives	206.2413785
Methostenol|C05111	445.3687165	-1	[M+HCOO]-	LMYZQUNLYGJIHI-CEYCLBAKSA-N	C28H48O	C[C@@H]1[C@H](CC[C@]2(C1CC=C3C2CC[C@]4(C3CCC4C(C)CCCC(C)C)C)C)O	Cholesterols and derivatives	208.6128728
Porphyrin|C05113	309.1145466	-1	[M-H]-	JZRYQZJSTWVBBD-UHFFFAOYSA-N	C20H14N4	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2	Porphyrins	178.0869884
Porphyrin|C05113	331.0965466	-1	[M+Na-2H]-	JZRYQZJSTWVBBD-UHFFFAOYSA-N	C20H14N4	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2	Porphyrins	176.7059406
Porphyrin|C05113	355.1200466	-1	[M+HCOO]-	JZRYQZJSTWVBBD-UHFFFAOYSA-N	C20H14N4	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2	Porphyrins	175.335158
3-Aminobutanoyl-CoA|C05117	851.1606731	-1	[M-H]-	CCSDHAPTHIKZLY-RMNRSTNRSA-N	C25H43N8O17P3S	CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)N	Acyl CoAs	256.1181468
3-Aminobutanoyl-CoA|C05117	873.1426731	-1	[M+Na-2H]-	CCSDHAPTHIKZLY-RMNRSTNRSA-N	C25H43N8O17P3S	CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)N	Acyl CoAs	260.2852325
3-Aminobutanoyl-CoA|C05117	897.1661731	-1	[M+HCOO]-	CCSDHAPTHIKZLY-RMNRSTNRSA-N	C25H43N8O17P3S	CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)N	Acyl CoAs	264.910871
S-(2-Methylbutanoyl)-dihydrolipoamide|C05118	290.1253712	-1	[M-H]-	UFNCWFSSEGPJNL-UHFFFAOYSA-N	C13H25NO2S2	CCC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	171.5690621
S-(2-Methylbutanoyl)-dihydrolipoamide|C05118	312.1073712	-1	[M+Na-2H]-	UFNCWFSSEGPJNL-UHFFFAOYSA-N	C13H25NO2S2	CCC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	172.9004429
S-(2-Methylbutanoyl)-dihydrolipoamide|C05118	336.1308712	-1	[M+HCOO]-	UFNCWFSSEGPJNL-UHFFFAOYSA-N	C13H25NO2S2	CCC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	174.4804614
S-(3-Methylbutanoyl)-dihydrolipoamide|C05119	290.1253712	-1	[M-H]-	KMUSXGCRMMQDBP-UHFFFAOYSA-N	C13H25NO2S2	CC(C)CC(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	171.5342675
S-(3-Methylbutanoyl)-dihydrolipoamide|C05119	312.1073712	-1	[M+Na-2H]-	KMUSXGCRMMQDBP-UHFFFAOYSA-N	C13H25NO2S2	CC(C)CC(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	172.8871906
S-(3-Methylbutanoyl)-dihydrolipoamide|C05119	336.1308712	-1	[M+HCOO]-	KMUSXGCRMMQDBP-UHFFFAOYSA-N	C13H25NO2S2	CC(C)CC(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	174.4907172
Taurocholate|C05122	514.2843741	-1	[M-H]-	WBWWGRHZICKQGZ-IECFWMJSSA-N	C26H45NO7S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	212.9932966
Taurocholate|C05122	536.2663741	-1	[M+Na-2H]-	WBWWGRHZICKQGZ-IECFWMJSSA-N	C26H45NO7S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	215.5442913
Taurocholate|C05122	560.2898741	-1	[M+HCOO]-	WBWWGRHZICKQGZ-IECFWMJSSA-N	C26H45NO7S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	218.4942056
2-Hydroxyethanesulfonate|C05123	124.9913797	-1	[M-H]-	SUMDYPCJJOFFON-UHFFFAOYSA-N	C2H6O4S	C(CS(=O)(=O)O)O	Organosulfonic acids	126.0881246
2-Hydroxyethanesulfonate|C05123	146.9733797	-1	[M+Na-2H]-	SUMDYPCJJOFFON-UHFFFAOYSA-N	C2H6O4S	C(CS(=O)(=O)O)O	Organosulfonic acids	130.0119393
2-Hydroxyethanesulfonate|C05123	170.9968797	-1	[M+HCOO]-	SUMDYPCJJOFFON-UHFFFAOYSA-N	C2H6O4S	C(CS(=O)(=O)O)O	Organosulfonic acids	134.3341526
2-(alpha-Hydroxyethyl)thiamine diphosphate|C05125	468.0638831	-1	[M-H]-	RRUVJGASJONMDY-UHFFFAOYSA-O	C14H23N4O8P2S	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	193.5172296
2-(alpha-Hydroxyethyl)thiamine diphosphate|C05125	490.0458831	-1	[M+Na-2H]-	RRUVJGASJONMDY-UHFFFAOYSA-O	C14H23N4O8P2S	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	194.3254985
2-(alpha-Hydroxyethyl)thiamine diphosphate|C05125	514.0693831	-1	[M+HCOO]-	RRUVJGASJONMDY-UHFFFAOYSA-O	C14H23N4O8P2S	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	195.3500813
Dimethyl citraconate|C05126	157.0506089	-1	[M-H]-	WQEXBUQDXKPVHR-SNAWJCMRSA-N	C7H10O4	C/C(=C\C(=O)OC)/C(=O)OC	Fatty acid esters	133.28006
Dimethyl citraconate|C05126	179.0326089	-1	[M+Na-2H]-	WQEXBUQDXKPVHR-SNAWJCMRSA-N	C7H10O4	C/C(=C\C(=O)OC)/C(=O)OC	Fatty acid esters	135.282757
Dimethyl citraconate|C05126	203.0561089	-1	[M+HCOO]-	WQEXBUQDXKPVHR-SNAWJCMRSA-N	C7H10O4	C/C(=C\C(=O)OC)/C(=O)OC	Fatty acid esters	137.5374054
N-Methylhistamine|C05127	124.0879974	-1	[M-H]-	FHQDWPCFSJMNCT-UHFFFAOYSA-N	C6H11N3	CN1C=C(N=C1)CCN	2-arylethylamines	127.259439
N-Methylhistamine|C05127	146.0699974	-1	[M+Na-2H]-	FHQDWPCFSJMNCT-UHFFFAOYSA-N	C6H11N3	CN1C=C(N=C1)CCN	2-arylethylamines	129.4925945
N-Methylhistamine|C05127	170.0934974	-1	[M+HCOO]-	FHQDWPCFSJMNCT-UHFFFAOYSA-N	C6H11N3	CN1C=C(N=C1)CCN	2-arylethylamines	131.9918097
Imidazole-4-acetaldehyde|C05130	109.0407129	-1	[M-H]-	MQSRGWNVEZRLDK-UHFFFAOYSA-N	C5H6N2O	C1=C(NC=N1)CC=O	Imidazoles	120.5693181
Imidazole-4-acetaldehyde|C05130	131.0227129	-1	[M+Na-2H]-	MQSRGWNVEZRLDK-UHFFFAOYSA-N	C5H6N2O	C1=C(NC=N1)CC=O	Imidazoles	123.1058818
Imidazole-4-acetaldehyde|C05130	155.0462129	-1	[M+HCOO]-	MQSRGWNVEZRLDK-UHFFFAOYSA-N	C5H6N2O	C1=C(NC=N1)CC=O	Imidazoles	125.9263229
(1-Ribosylimidazole)-4-acetate|C05131	257.0778863	-1	[M-H]-	AHPWEWASPTZMEK-PEBGCTIMSA-N	C10H14N2O6	C1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)O	Imidazole ribonucleosides and ribonucleotides	156.7331677
(1-Ribosylimidazole)-4-acetate|C05131	279.0598863	-1	[M+Na-2H]-	AHPWEWASPTZMEK-PEBGCTIMSA-N	C10H14N2O6	C1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)O	Imidazole ribonucleosides and ribonucleotides	156.6394382
(1-Ribosylimidazole)-4-acetate|C05131	303.0833863	-1	[M+HCOO]-	AHPWEWASPTZMEK-PEBGCTIMSA-N	C10H14N2O6	C1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)O	Imidazole ribonucleosides and ribonucleotides	156.6418492
4-Imidazolone-5-acetate|C05133	141.0305421	-1	[M-H]-	HSZJBFGOEAJYFT-UHFFFAOYSA-N	C5H6N2O3	C1=NC(C(=O)N1)CC(=O)O	Alpha amino acids and derivatives	123.7787148
4-Imidazolone-5-acetate|C05133	163.0125421	-1	[M+Na-2H]-	HSZJBFGOEAJYFT-UHFFFAOYSA-N	C5H6N2O3	C1=NC(C(=O)N1)CC(=O)O	Alpha amino acids and derivatives	125.4322502
4-Imidazolone-5-acetate|C05133	187.0360421	-1	[M+HCOO]-	HSZJBFGOEAJYFT-UHFFFAOYSA-N	C5H6N2O3	C1=NC(C(=O)N1)CC(=O)O	Alpha amino acids and derivatives	127.2963173
4-(beta-Acetylaminoethyl)imidazole|C05135	152.0829121	-1	[M-H]-	XJWPISBUKWZALE-UHFFFAOYSA-N	C7H11N3O	CC(=O)NCCC1=CN=CN1	N-acetyl-2-arylethylamines	132.9950068
4-(beta-Acetylaminoethyl)imidazole|C05135	174.0649121	-1	[M+Na-2H]-	XJWPISBUKWZALE-UHFFFAOYSA-N	C7H11N3O	CC(=O)NCCC1=CN=CN1	N-acetyl-2-arylethylamines	134.4717175
4-(beta-Acetylaminoethyl)imidazole|C05135	198.0884121	-1	[M+HCOO]-	XJWPISBUKWZALE-UHFFFAOYSA-N	C7H11N3O	CC(=O)NCCC1=CN=CN1	N-acetyl-2-arylethylamines	136.1539593
GDP-3,6-dideoxy-D-galactose|C05136	572.0800239	-1	[M-H]-	GRUFZTGABLSDFG-PHMHICHTSA-N	C16H25N5O14P2	C[C@@H]1[C@@H](C[C@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O	Purine nucleotide sugars	210.448783
GDP-3,6-dideoxy-D-galactose|C05136	594.0620239	-1	[M+Na-2H]-	GRUFZTGABLSDFG-PHMHICHTSA-N	C16H25N5O14P2	C[C@@H]1[C@@H](C[C@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O	Purine nucleotide sugars	211.4087312
GDP-3,6-dideoxy-D-galactose|C05136	618.0855239	-1	[M+HCOO]-	GRUFZTGABLSDFG-PHMHICHTSA-N	C16H25N5O14P2	C[C@@H]1[C@@H](C[C@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O	Purine nucleotide sugars	212.608426
17alpha-Hydroxypregnenolone|C05138	331.2278451	-1	[M-H]-	JERGUCIJOXJXHF-BZXJGPHVSA-N	C21H32O3	CC(=O)[C@]1(CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	188.9699005
17alpha-Hydroxypregnenolone|C05138	353.2098451	-1	[M+Na-2H]-	JERGUCIJOXJXHF-BZXJGPHVSA-N	C21H32O3	CC(=O)[C@]1(CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	189.4514708
17alpha-Hydroxypregnenolone|C05138	377.2333451	-1	[M+HCOO]-	JERGUCIJOXJXHF-BZXJGPHVSA-N	C21H32O3	CC(=O)[C@]1(CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	190.1274246
16alpha-Hydroxydehydroepiandrosterone|C05139	303.196545	-1	[M-H]-	QQIVKFZWLZJXJT-DNKQKWOHSA-N	C19H28O3	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O	Androgens and derivatives	180.4783821
16alpha-Hydroxydehydroepiandrosterone|C05139	325.178545	-1	[M+Na-2H]-	QQIVKFZWLZJXJT-DNKQKWOHSA-N	C19H28O3	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O	Androgens and derivatives	180.5776455
16alpha-Hydroxydehydroepiandrosterone|C05139	349.202045	-1	[M+HCOO]-	QQIVKFZWLZJXJT-DNKQKWOHSA-N	C19H28O3	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O	Androgens and derivatives	180.8242084
16alpha-Hydroxyandrost-4-ene-3,17-dione|C05140	301.1808949	-1	[M-H]-	SSBCZTXGVMMZOT-NBBHSKLNSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C	Androgens and derivatives	180.1182198
16alpha-Hydroxyandrost-4-ene-3,17-dione|C05140	323.1628949	-1	[M+Na-2H]-	SSBCZTXGVMMZOT-NBBHSKLNSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C	Androgens and derivatives	180.1269496
16alpha-Hydroxyandrost-4-ene-3,17-dione|C05140	347.1863949	-1	[M+HCOO]-	SSBCZTXGVMMZOT-NBBHSKLNSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C	Androgens and derivatives	180.2732957
Estriol|C05141	287.1652448	-1	[M-H]-	PROQIPRRNZUXQM-ZXXIGWHRSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	175.9876375
Estriol|C05141	309.1472448	-1	[M+Na-2H]-	PROQIPRRNZUXQM-ZXXIGWHRSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	175.8255044
Estriol|C05141	333.1707448	-1	[M+HCOO]-	PROQIPRRNZUXQM-ZXXIGWHRSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	175.7811154
Hydantoin|C05146	99.0199774	-1	[M-H]-	WJRBRSLFGCUECM-UHFFFAOYSA-N	C3H4N2O2	C1C(=O)NC(=O)N1	Imidazoles	116.2297528
Hydantoin|C05146	121.0019774	-1	[M+Na-2H]-	WJRBRSLFGCUECM-UHFFFAOYSA-N	C3H4N2O2	C1C(=O)NC(=O)N1	Imidazoles	119.3622789
Hydantoin|C05146	145.0254774	-1	[M+HCOO]-	WJRBRSLFGCUECM-UHFFFAOYSA-N	C3H4N2O2	C1C(=O)NC(=O)N1	Imidazoles	122.8220011
trans-3-Hydroxy-L-proline|C05147	130.0509432	-1	[M-H]-	BJBUEDPLEOHJGE-IMJSIDKUSA-N	C5H9NO3	C1CN[C@@H]([C@H]1O)C(=O)O	Proline and derivatives	121.7531734
trans-3-Hydroxy-L-proline|C05147	152.0329432	-1	[M+Na-2H]-	BJBUEDPLEOHJGE-IMJSIDKUSA-N	C5H9NO3	C1CN[C@@H]([C@H]1O)C(=O)O	Proline and derivatives	123.8161079
trans-3-Hydroxy-L-proline|C05147	176.0564432	-1	[M+HCOO]-	BJBUEDPLEOHJGE-IMJSIDKUSA-N	C5H9NO3	C1CN[C@@H]([C@H]1O)C(=O)O	Proline and derivatives	126.1266174
Debromoaplysiatoxin|C05148	591.3174481	-1	[M-H]-	REAZZDPREXHWNV-FNYQTHNFSA-N	C32H48O10	C[C@H]1CC([C@]23CC([C@H](C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)C[C@]1(O3)O)C(C)O)(C)C	Macrolides and analogues	239.7870564
Debromoaplysiatoxin|C05148	613.2994481	-1	[M+Na-2H]-	REAZZDPREXHWNV-FNYQTHNFSA-N	C32H48O10	C[C@H]1CC([C@]23CC([C@H](C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)C[C@]1(O3)O)C(C)O)(C)C	Macrolides and analogues	243.6692854
Debromoaplysiatoxin|C05148	637.3229481	-1	[M+HCOO]-	REAZZDPREXHWNV-FNYQTHNFSA-N	C32H48O10	C[C@H]1CC([C@]23CC([C@H](C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)C[C@]1(O3)O)C(C)O)(C)C	Macrolides and analogues	248.0650165
Bryostatin 1|C05149	903.4383513	-1	[M-H]-	MJQUEDHRCUIRLF-YCVQJEHTSA-N	C47H68O17	CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2CC(OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O	Pentacarboxylic acids and derivatives	282.1199766
Bryostatin 1|C05149	925.4203513	-1	[M+Na-2H]-	MJQUEDHRCUIRLF-YCVQJEHTSA-N	C47H68O17	CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2CC(OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O	Pentacarboxylic acids and derivatives	289.4721457
Bryostatin 1|C05149	949.4438513	-1	[M+HCOO]-	MJQUEDHRCUIRLF-YCVQJEHTSA-N	C47H68O17	CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2CC(OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O	Pentacarboxylic acids and derivatives	297.5320664
Teleocidin B-1|C05150	450.3125779	-1	[M-H]-	PEYTUVXFLCCGCC-VCJXGGRGSA-N	C28H41N3O2	CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@](CC[C@]4(C)C=C)(C)C(C)C)CO	Alpha amino acid amides	217.1453209
Teleocidin B-1|C05150	472.2945779	-1	[M+Na-2H]-	PEYTUVXFLCCGCC-VCJXGGRGSA-N	C28H41N3O2	CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@](CC[C@]4(C)C=C)(C)C(C)C)CO	Alpha amino acid amides	218.6281079
Teleocidin B-1|C05150	496.3180779	-1	[M+HCOO]-	PEYTUVXFLCCGCC-VCJXGGRGSA-N	C28H41N3O2	CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@](CC[C@]4(C)C=C)(C)C(C)C)CO	Alpha amino acid amides	220.4094625
12-O-Tetradecanoylphorbol 13-acetate|C05151	615.3902192	-1	[M-H]-	PHEDXBVPIONUQT-RGYGYFBISA-N	C36H56O8	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C	Phorbol esters	232.1987285
12-O-Tetradecanoylphorbol 13-acetate|C05151	637.3722192	-1	[M+Na-2H]-	PHEDXBVPIONUQT-RGYGYFBISA-N	C36H56O8	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C	Phorbol esters	236.3342324
12-O-Tetradecanoylphorbol 13-acetate|C05151	661.3957192	-1	[M+HCOO]-	PHEDXBVPIONUQT-RGYGYFBISA-N	C36H56O8	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C	Phorbol esters	240.9969716
5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone|C05155	284.0079481	-1	[M-H]-	VPRVQIJXVCMMQE-JUEFVVJZSA-N	C10H8ClN3O5	C1=NN(C(=O)C(=C1N)Cl)C(=O)/C=C\C=C(/C(=O)O)\O	NA	157.4312238
5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone|C05155	305.9899481	-1	[M+Na-2H]-	VPRVQIJXVCMMQE-JUEFVVJZSA-N	C10H8ClN3O5	C1=NN(C(=O)C(=C1N)Cl)C(=O)/C=C\C=C(/C(=O)O)\O	NA	157.4851492
5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone|C05155	330.0134481	-1	[M+HCOO]-	VPRVQIJXVCMMQE-JUEFVVJZSA-N	C10H8ClN3O5	C1=NN(C(=O)C(=C1N)Cl)C(=O)/C=C\C=C(/C(=O)O)\O	NA	157.6524174
trans-beta-D-Glucosyl-2-hydroxycinnamate|C05158	325.0928677	-1	[M-H]-	GVRIYIMNJGULCZ-ZMKUSUEASA-N	C15H18O8	C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	172.3016136
trans-beta-D-Glucosyl-2-hydroxycinnamate|C05158	347.0748677	-1	[M+Na-2H]-	GVRIYIMNJGULCZ-ZMKUSUEASA-N	C15H18O8	C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	172.2579421
trans-beta-D-Glucosyl-2-hydroxycinnamate|C05158	371.0983677	-1	[M+HCOO]-	GVRIYIMNJGULCZ-ZMKUSUEASA-N	C15H18O8	C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	172.3387915
(2R,5S)-2,5-Diaminohexanoate|C05161	145.0982278	-1	[M-H]-	CEVCRLBFUJAKOG-UHFFFAOYSA-N	C6H14N2O2	CC(CCC(C(=O)O)N)N	Alpha amino acids	128.8205344
(2R,5S)-2,5-Diaminohexanoate|C05161	167.0802278	-1	[M+Na-2H]-	CEVCRLBFUJAKOG-UHFFFAOYSA-N	C6H14N2O2	CC(CCC(C(=O)O)N)N	Alpha amino acids	131.0502225
(2R,5S)-2,5-Diaminohexanoate|C05161	191.1037278	-1	[M+HCOO]-	CEVCRLBFUJAKOG-UHFFFAOYSA-N	C6H14N2O2	CC(CCC(C(=O)O)N)N	Alpha amino acids	133.5540993
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA|C05165	903.1555878	-1	[M-H]-	CNGNJOBQFRZLRY-TYHXJLICSA-N	C28H43N8O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(CCC(=O)C4)N)O	Acyl CoAs	257.240475
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA|C05165	925.1375878	-1	[M+Na-2H]-	CNGNJOBQFRZLRY-TYHXJLICSA-N	C28H43N8O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(CCC(=O)C4)N)O	Acyl CoAs	261.4871913
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA|C05165	949.1610878	-1	[M+HCOO]-	CNGNJOBQFRZLRY-TYHXJLICSA-N	C28H43N8O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(CCC(=O)C4)N)O	Acyl CoAs	266.1827251
Selenophosphoric acid|C05172	160.8912019	-1	[M-H]-	JRPHGDYSKGJTKZ-UHFFFAOYSA-N	H3O3PSe	OP(=O)(O)[SeH]	NA	154.2704762
Selenophosphoric acid|C05172	182.8732019	-1	[M+Na-2H]-	JRPHGDYSKGJTKZ-UHFFFAOYSA-N	H3O3PSe	OP(=O)(O)[SeH]	NA	160.0273897
Selenophosphoric acid|C05172	206.8967019	-1	[M+HCOO]-	JRPHGDYSKGJTKZ-UHFFFAOYSA-N	H3O3PSe	OP(=O)(O)[SeH]	NA	166.3303926
(S)-Cheilanthifoline|C05174	324.1241082	-1	[M-H]-	FVXCQULKSPVRPK-HNNXBMFYSA-N	C19H19NO4	COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O	Protoberberine alkaloids and derivatives	183.8972895
(S)-Cheilanthifoline|C05174	346.1061082	-1	[M+Na-2H]-	FVXCQULKSPVRPK-HNNXBMFYSA-N	C19H19NO4	COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O	Protoberberine alkaloids and derivatives	183.2581054
(S)-Cheilanthifoline|C05174	370.1296082	-1	[M+HCOO]-	FVXCQULKSPVRPK-HNNXBMFYSA-N	C19H19NO4	COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O	Protoberberine alkaloids and derivatives	182.7020006
Stylopine|C05175	322.1084582	-1	[M-H]-	UXYJCYXWJGAKQY-HNNXBMFYSA-N	C19H17NO4	C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6	Protoberberine alkaloids and derivatives	183.478072
Stylopine|C05175	344.0904582	-1	[M+Na-2H]-	UXYJCYXWJGAKQY-HNNXBMFYSA-N	C19H17NO4	C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6	Protoberberine alkaloids and derivatives	182.5220324
Stylopine|C05175	368.1139582	-1	[M+HCOO]-	UXYJCYXWJGAKQY-HNNXBMFYSA-N	C19H17NO4	C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6	Protoberberine alkaloids and derivatives	181.6181533
(S)-N-Methylcoclaurine|C05176	298.1448437	-1	[M-H]-	BOKVLBSSPUTWLV-INIZCTEOSA-N	C18H21NO3	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC	Benzylisoquinolines	177.743542
(S)-N-Methylcoclaurine|C05176	320.1268437	-1	[M+Na-2H]-	BOKVLBSSPUTWLV-INIZCTEOSA-N	C18H21NO3	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC	Benzylisoquinolines	177.5355844
(S)-N-Methylcoclaurine|C05176	344.1503437	-1	[M+HCOO]-	BOKVLBSSPUTWLV-INIZCTEOSA-N	C18H21NO3	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC	Benzylisoquinolines	177.4453868
Berbamunine|C05177	595.2813373	-1	[M-H]-	FDABVSXGAMFQQH-XZWHSSHBSA-N	C36H40N2O6	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	Benzylisoquinolines	230.2475367
Berbamunine|C05177	617.2633373	-1	[M+Na-2H]-	FDABVSXGAMFQQH-XZWHSSHBSA-N	C36H40N2O6	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	Benzylisoquinolines	232.1576113
Berbamunine|C05177	641.2868373	-1	[M+HCOO]-	FDABVSXGAMFQQH-XZWHSSHBSA-N	C36H40N2O6	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	Benzylisoquinolines	234.4051228
Salutaridine|C05179	326.1397583	-1	[M-H]-	GVTRUVGBZQJVTF-YJYMSZOUSA-N	C19H21NO4	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC	Phenanthrenes and derivatives	182.9788112
Salutaridine|C05179	348.1217583	-1	[M+Na-2H]-	GVTRUVGBZQJVTF-YJYMSZOUSA-N	C19H21NO4	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC	Phenanthrenes and derivatives	182.7691182
Salutaridine|C05179	372.1452583	-1	[M+HCOO]-	GVTRUVGBZQJVTF-YJYMSZOUSA-N	C19H21NO4	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC	Phenanthrenes and derivatives	182.6747305
Protopine|C05189	352.1190229	-1	[M-H]-	GPTFURBXHJWNHR-UHFFFAOYSA-N	C20H19NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3	Protopine alkaloids	188.8356119
Protopine|C05189	374.1010229	-1	[M+Na-2H]-	GPTFURBXHJWNHR-UHFFFAOYSA-N	C20H19NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3	Protopine alkaloids	188.2758599
Protopine|C05189	398.1245229	-1	[M+HCOO]-	GPTFURBXHJWNHR-UHFFFAOYSA-N	C20H19NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3	Protopine alkaloids	187.8099218
6-Hydroxyprotopine|C05190	368.1139375	-1	[M-H]-	QRZCXUNTBXMAPR-UHFFFAOYSA-N	C20H19NO6	CN1CC2=C(CC(=O)C3=CC4=C(C=C3CC1O)OCO4)C=CC5=C2OCO5	Protopine alkaloids	190.7073294
6-Hydroxyprotopine|C05190	390.0959375	-1	[M+Na-2H]-	QRZCXUNTBXMAPR-UHFFFAOYSA-N	C20H19NO6	CN1CC2=C(CC(=O)C3=CC4=C(C=C3CC1O)OCO4)C=CC5=C2OCO5	Protopine alkaloids	190.2586412
6-Hydroxyprotopine|C05190	414.1194375	-1	[M+HCOO]-	QRZCXUNTBXMAPR-UHFFFAOYSA-N	C20H19NO6	CN1CC2=C(CC(=O)C3=CC4=C(C=C3CC1O)OCO4)C=CC5=C2OCO5	Protopine alkaloids	189.9158254
Dihydrosanguinarine|C05191	332.0928081	-1	[M-H]-	CIUHLXZTZWTVFL-UHFFFAOYSA-N	C20H15NO4	CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	184.296917
Dihydrosanguinarine|C05191	354.0748081	-1	[M+Na-2H]-	CIUHLXZTZWTVFL-UHFFFAOYSA-N	C20H15NO4	CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	183.1027834
Dihydrosanguinarine|C05191	378.0983081	-1	[M+HCOO]-	CIUHLXZTZWTVFL-UHFFFAOYSA-N	C20H15NO4	CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	181.940465
12-Hydroxydihydrochelirubine|C05193	378.0982874	-1	[M-H]-	LEHAJESKGINQOW-UHFFFAOYSA-N	C21H17NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)O)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	193.3513226
12-Hydroxydihydrochelirubine|C05193	400.0802874	-1	[M+Na-2H]-	LEHAJESKGINQOW-UHFFFAOYSA-N	C21H17NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)O)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	192.5584498
12-Hydroxydihydrochelirubine|C05193	424.1037874	-1	[M+HCOO]-	LEHAJESKGINQOW-UHFFFAOYSA-N	C21H17NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)O)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	191.8418369
Dihydrochelirubine|C05194	362.1033728	-1	[M-H]-	JPXUJRDPZQUCNV-UHFFFAOYSA-N	C21H17NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	191.0874538
Dihydrochelirubine|C05194	384.0853728	-1	[M+Na-2H]-	JPXUJRDPZQUCNV-UHFFFAOYSA-N	C21H17NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	190.1611086
Dihydrochelirubine|C05194	408.1088728	-1	[M+HCOO]-	JPXUJRDPZQUCNV-UHFFFAOYSA-N	C21H17NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	189.2969566
3-Hydroxybenzoyl-CoA|C05195	886.1290387	-1	[M-H]-	JTBCMZVWWNFUFR-TYHXJLICSA-N	C28H40N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)O)O	Acyl CoAs	252.9319812
3-Hydroxybenzoyl-CoA|C05195	908.1110387	-1	[M+Na-2H]-	JTBCMZVWWNFUFR-TYHXJLICSA-N	C28H40N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)O)O	Acyl CoAs	257.1732256
3-Hydroxybenzoyl-CoA|C05195	932.1345387	-1	[M+HCOO]-	JTBCMZVWWNFUFR-TYHXJLICSA-N	C28H40N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)O)O	Acyl CoAs	261.8646361
5'-Deoxyadenosine|C05198	250.0945394	-1	[M-H]-	XGYIMTFOTBMPFP-KQYNXXCUSA-N	C10H13N5O3	C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxyribonucleosides	156.6306378
5'-Deoxyadenosine|C05198	272.0765394	-1	[M+Na-2H]-	XGYIMTFOTBMPFP-KQYNXXCUSA-N	C10H13N5O3	C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxyribonucleosides	156.2695824
5'-Deoxyadenosine|C05198	296.1000394	-1	[M+HCOO]-	XGYIMTFOTBMPFP-KQYNXXCUSA-N	C10H13N5O3	C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxyribonucleosides	155.9779426
3-Hexaprenyl-4,5-dihydroxybenzoate|C05200	561.3949106	-1	[M-H]-	VEPICJBQCOUQPI-IRVXXIIISA-N	C37H54O4	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)C	Polyprenylbenzene-1,2-diols	225.5380116
3-Hexaprenyl-4,5-dihydroxybenzoate|C05200	583.3769106	-1	[M+Na-2H]-	VEPICJBQCOUQPI-IRVXXIIISA-N	C37H54O4	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)C	Polyprenylbenzene-1,2-diols	228.976265
3-Hexaprenyl-4,5-dihydroxybenzoate|C05200	607.4004106	-1	[M+HCOO]-	VEPICJBQCOUQPI-IRVXXIIISA-N	C37H54O4	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)C	Polyprenylbenzene-1,2-diols	232.9015235
(R,S)-Tetrahydrobenzylisoquinoline|C05201	222.1287997	-1	[M-H]-	YRYCIFUZSUMAAY-UHFFFAOYSA-N	C16H17N	C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3	Benzylisoquinolines	159.5048855
(R,S)-Tetrahydrobenzylisoquinoline|C05201	244.1107997	-1	[M+Na-2H]-	YRYCIFUZSUMAAY-UHFFFAOYSA-N	C16H17N	C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3	Benzylisoquinolines	159.1138008
(R,S)-Tetrahydrobenzylisoquinoline|C05201	268.1342997	-1	[M+HCOO]-	YRYCIFUZSUMAAY-UHFFFAOYSA-N	C16H17N	C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3	Benzylisoquinolines	158.8012933
3'-Hydroxy-N-methyl-(S)-coclaurine|C05202	314.1397583	-1	[M-H]-	DAUPWJBRVZCBQB-AWEZNQCLSA-N	C18H21NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC	Benzylisoquinolines	180.0601332
3'-Hydroxy-N-methyl-(S)-coclaurine|C05202	336.1217583	-1	[M+Na-2H]-	DAUPWJBRVZCBQB-AWEZNQCLSA-N	C18H21NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC	Benzylisoquinolines	179.9139462
3'-Hydroxy-N-methyl-(S)-coclaurine|C05202	360.1452583	-1	[M+HCOO]-	DAUPWJBRVZCBQB-AWEZNQCLSA-N	C18H21NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC	Benzylisoquinolines	179.8937545
6-O-Methylnorlaudanosoline|C05203	300.1241082	-1	[M-H]-	RHMGJTZOFARRHB-UHFFFAOYSA-N	C17H19NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)O)O	Benzylisoquinolines	175.3749197
6-O-Methylnorlaudanosoline|C05203	322.1061082	-1	[M+Na-2H]-	RHMGJTZOFARRHB-UHFFFAOYSA-N	C17H19NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)O)O	Benzylisoquinolines	175.1403258
6-O-Methylnorlaudanosoline|C05203	346.1296082	-1	[M+HCOO]-	RHMGJTZOFARRHB-UHFFFAOYSA-N	C17H19NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)O)O	Benzylisoquinolines	175.019624
(S)-Tetrahydroprotoberberine|C05204	234.1287997	-1	[M-H]-	BRLDZKPJJNASGG-KRWDZBQOSA-N	C17H17N	C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41	Protoberberine alkaloids and derivatives	164.6104658
(S)-Tetrahydroprotoberberine|C05204	256.1107997	-1	[M+Na-2H]-	BRLDZKPJJNASGG-KRWDZBQOSA-N	C17H17N	C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41	Protoberberine alkaloids and derivatives	163.8689067
(S)-Tetrahydroprotoberberine|C05204	280.1342997	-1	[M+HCOO]-	BRLDZKPJJNASGG-KRWDZBQOSA-N	C17H17N	C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41	Protoberberine alkaloids and derivatives	163.1777244
Salutaridinol|C05220	328.1554084	-1	[M-H]-	LLSADFZHWMEBHH-TYILLQQXSA-N	C19H23NO4	CN1CC[C@]23C=C([C@H](C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)O)OC	Phenanthrenes and derivatives	183.4948696
Salutaridinol|C05220	350.1374084	-1	[M+Na-2H]-	LLSADFZHWMEBHH-TYILLQQXSA-N	C19H23NO4	CN1CC[C@]23C=C([C@H](C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)O)OC	Phenanthrenes and derivatives	183.3909778
Salutaridinol|C05220	374.1609084	-1	[M+HCOO]-	LLSADFZHWMEBHH-TYILLQQXSA-N	C19H23NO4	CN1CC[C@]23C=C([C@H](C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)O)OC	Phenanthrenes and derivatives	183.4133773
Phaseollidin hydrate|C05229	341.139424	-1	[M-H]-	KSSHIKBOZWMDTR-KXBFYZLASA-N	C20H22O5	CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O	Pterocarpans	188.3148909
Phaseollidin hydrate|C05229	363.121424	-1	[M+Na-2H]-	KSSHIKBOZWMDTR-KXBFYZLASA-N	C20H22O5	CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O	Pterocarpans	188.2312287
Phaseollidin hydrate|C05229	387.144924	-1	[M+HCOO]-	KSSHIKBOZWMDTR-KXBFYZLASA-N	C20H22O5	CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O	Pterocarpans	188.2912776
Phaseollidin|C05230	323.1288593	-1	[M-H]-	OFWYIUYVHYPQNX-JXFKEZNVSA-N	C20H20O4	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C	Pterocarpans	183.2486145
Phaseollidin|C05230	345.1108593	-1	[M+Na-2H]-	OFWYIUYVHYPQNX-JXFKEZNVSA-N	C20H20O4	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C	Pterocarpans	182.7182858
Phaseollidin|C05230	369.1343593	-1	[M+HCOO]-	OFWYIUYVHYPQNX-JXFKEZNVSA-N	C20H20O4	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C	Pterocarpans	182.2878448
Hydroxyacetone|C05235	73.02947948	-1	[M-H]-	XLSMFKSTNGKWQX-UHFFFAOYSA-N	C3H6O2	CC(=O)CO	Alpha-hydroxy ketones	129.3126313
Hydroxyacetone|C05235	95.01147948	-1	[M+Na-2H]-	XLSMFKSTNGKWQX-UHFFFAOYSA-N	C3H6O2	CC(=O)CO	Alpha-hydroxy ketones	134.8923979
Hydroxyacetone|C05235	119.0349795	-1	[M+HCOO]-	XLSMFKSTNGKWQX-UHFFFAOYSA-N	C3H6O2	CC(=O)CO	Alpha-hydroxy ketones	141.0141699
5-Aminoimidazole|C05239	82.0410472	-1	[M-H]-	QRZMXADUXZADTF-UHFFFAOYSA-N	C3H5N3	C1=C(NC=N1)N	Aminoimidazoles	114.8732747
5-Aminoimidazole|C05239	104.0230472	-1	[M+Na-2H]-	QRZMXADUXZADTF-UHFFFAOYSA-N	C3H5N3	C1=C(NC=N1)N	Aminoimidazoles	118.7009741
5-Aminoimidazole|C05239	128.0465472	-1	[M+HCOO]-	QRZMXADUXZADTF-UHFFFAOYSA-N	C3H5N3	C1=C(NC=N1)N	Aminoimidazoles	122.9153361
10-Hydroxydihydrosanguinarine|C05247	348.0877227	-1	[M-H]-	UYMYPMGPARAZNU-UHFFFAOYSA-N	C20H15NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)O)OCO3	Dihydrobenzophenanthridine alkaloids	186.5599411
10-Hydroxydihydrosanguinarine|C05247	370.0697227	-1	[M+Na-2H]-	UYMYPMGPARAZNU-UHFFFAOYSA-N	C20H15NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)O)OCO3	Dihydrobenzophenanthridine alkaloids	185.484697
10-Hydroxydihydrosanguinarine|C05247	394.0932227	-1	[M+HCOO]-	UYMYPMGPARAZNU-UHFFFAOYSA-N	C20H15NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)O)OCO3	Dihydrobenzophenanthridine alkaloids	184.454512
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin|C05252	320.0847626	-1	[M-H]-	XWORXFNMQCQKKK-UHFFFAOYSA-N	C9H15N5O8	C(C(C(C1(C(N(C2=C(N1O)C(=O)N=C(N2)N)O)O)O)O)O)O	Biopterins and derivatives	166.9364982
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin|C05252	342.0667626	-1	[M+Na-2H]-	XWORXFNMQCQKKK-UHFFFAOYSA-N	C9H15N5O8	C(C(C(C1(C(N(C2=C(N1O)C(=O)N=C(N2)N)O)O)O)O)O)O	Biopterins and derivatives	166.4428134
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin|C05252	366.0902626	-1	[M+HCOO]-	XWORXFNMQCQKKK-UHFFFAOYSA-N	C9H15N5O8	C(C(C(C1(C(N(C2=C(N1O)C(=O)N=C(N2)N)O)O)O)O)O)O	Biopterins and derivatives	166.0215117
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin|C05253	288.0949333	-1	[M-H]-	KQZRTOGFDRQBSR-UHFFFAOYSA-N	C9H15N5O6	C(C(C(C1C(N(C2=C(N1)C(=O)N=C(N2)N)O)O)O)O)O	Biopterins and derivatives	162.07317
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin|C05253	310.0769333	-1	[M+Na-2H]-	KQZRTOGFDRQBSR-UHFFFAOYSA-N	C9H15N5O6	C(C(C(C1C(N(C2=C(N1)C(=O)N=C(N2)N)O)O)O)O)O	Biopterins and derivatives	161.7613542
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin|C05253	334.1004333	-1	[M+HCOO]-	KQZRTOGFDRQBSR-UHFFFAOYSA-N	C9H15N5O6	C(C(C(C1C(N(C2=C(N1)C(=O)N=C(N2)N)O)O)O)O)O	Biopterins and derivatives	161.5324439
(S)-3-Hydroxyhexadecanoyl-CoA|C05258	1020.33249	-1	[M-H]-	DEHLMTDDPWDRDR-BCIKBWLNSA-N	C37H66N7O18P3S	CCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Long-chain fatty acyl CoAs	298.3702095
(S)-3-Hydroxyhexadecanoyl-CoA|C05258	1042.31449	-1	[M+Na-2H]-	DEHLMTDDPWDRDR-BCIKBWLNSA-N	C37H66N7O18P3S	CCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Long-chain fatty acyl CoAs	304.0986854
(S)-3-Hydroxyhexadecanoyl-CoA|C05258	1066.33799	-1	[M+HCOO]-	DEHLMTDDPWDRDR-BCIKBWLNSA-N	C37H66N7O18P3S	CCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Long-chain fatty acyl CoAs	310.3471703
3-Oxopalmitoyl-CoA|C05259	1018.31684	-1	[M-H]-	NQMPLXPCRJOSHL-BBECNAHFSA-N	C37H64N7O18P3S	CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 3-oxoacyl CoAs	297.347549
3-Oxopalmitoyl-CoA|C05259	1040.29884	-1	[M+Na-2H]-	NQMPLXPCRJOSHL-BBECNAHFSA-N	C37H64N7O18P3S	CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 3-oxoacyl CoAs	303.1141598
3-Oxopalmitoyl-CoA|C05259	1064.32234	-1	[M+HCOO]-	NQMPLXPCRJOSHL-BBECNAHFSA-N	C37H64N7O18P3S	CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 3-oxoacyl CoAs	309.4015004
(S)-3-Hydroxytetradecanoyl-CoA|C05260	992.3011895	-1	[M-H]-	OXBHKMHNDGRDCZ-STLSENOWSA-N	C35H62N7O18P3S	CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Long-chain fatty acyl CoAs	293.3812576
(S)-3-Hydroxytetradecanoyl-CoA|C05260	1014.283189	-1	[M+Na-2H]-	OXBHKMHNDGRDCZ-STLSENOWSA-N	C35H62N7O18P3S	CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Long-chain fatty acyl CoAs	299.0175403
(S)-3-Hydroxytetradecanoyl-CoA|C05260	1038.30669	-1	[M+HCOO]-	OXBHKMHNDGRDCZ-STLSENOWSA-N	C35H62N7O18P3S	CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Long-chain fatty acyl CoAs	305.179289
3-Oxotetradecanoyl-CoA|C05261	990.2855395	-1	[M-H]-	IQNFBGHLIVBNOU-QSGBVPJFSA-N	C35H60N7O18P3S	CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 3-oxoacyl CoAs	291.8975134
3-Oxotetradecanoyl-CoA|C05261	1012.26754	-1	[M+Na-2H]-	IQNFBGHLIVBNOU-QSGBVPJFSA-N	C35H60N7O18P3S	CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 3-oxoacyl CoAs	297.5570203
3-Oxotetradecanoyl-CoA|C05261	1036.29104	-1	[M+HCOO]-	IQNFBGHLIVBNOU-QSGBVPJFSA-N	C35H60N7O18P3S	CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 3-oxoacyl CoAs	303.7419705
(S)-3-Hydroxydodecanoyl-CoA|C05262	964.2698894	-1	[M-H]-	IJFLXRCJWPKGKJ-LXIXEQKWSA-N	C33H58N7O18P3S	CCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(S)-3-hydroxyacyl CoAs	286.745181
(S)-3-Hydroxydodecanoyl-CoA|C05262	986.2518894	-1	[M+Na-2H]-	IJFLXRCJWPKGKJ-LXIXEQKWSA-N	C33H58N7O18P3S	CCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(S)-3-hydroxyacyl CoAs	292.2015758
(S)-3-Hydroxydodecanoyl-CoA|C05262	1010.275389	-1	[M+HCOO]-	IJFLXRCJWPKGKJ-LXIXEQKWSA-N	C33H58N7O18P3S	CCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(S)-3-hydroxyacyl CoAs	298.1813023
3-Oxododecanoyl-CoA|C05263	962.2542393	-1	[M-H]-	HQANBZHVWIDNQZ-GMHMEAMDSA-N	C33H56N7O18P3S	CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	284.9745048
3-Oxododecanoyl-CoA|C05263	984.2362393	-1	[M+Na-2H]-	HQANBZHVWIDNQZ-GMHMEAMDSA-N	C33H56N7O18P3S	CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	290.4405021
3-Oxododecanoyl-CoA|C05263	1008.259739	-1	[M+HCOO]-	HQANBZHVWIDNQZ-GMHMEAMDSA-N	C33H56N7O18P3S	CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	296.4290945
(S)-Hydroxydecanoyl-CoA|C05264	936.2385892	-1	[M-H]-	HIVSMYZAMUNFKZ-PNPVFPMQSA-N	C31H54N7O18P3S	CCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxyacyl CoAs	278.9308452
(S)-Hydroxydecanoyl-CoA|C05264	958.2205892	-1	[M+Na-2H]-	HIVSMYZAMUNFKZ-PNPVFPMQSA-N	C31H54N7O18P3S	CCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxyacyl CoAs	284.1281973
(S)-Hydroxydecanoyl-CoA|C05264	982.2440892	-1	[M+HCOO]-	HIVSMYZAMUNFKZ-PNPVFPMQSA-N	C31H54N7O18P3S	CCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxyacyl CoAs	289.8394156
3-Oxodecanoyl-CoA|C05265	934.2229391	-1	[M-H]-	AZCVXMAPLHSIKY-HSJNEKGZSA-N	C31H52N7O18P3S	CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	277.0366931
3-Oxodecanoyl-CoA|C05265	956.2049391	-1	[M+Na-2H]-	AZCVXMAPLHSIKY-HSJNEKGZSA-N	C31H52N7O18P3S	CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	282.2309814
3-Oxodecanoyl-CoA|C05265	980.2284391	-1	[M+HCOO]-	AZCVXMAPLHSIKY-HSJNEKGZSA-N	C31H52N7O18P3S	CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	287.9376933
(S)-3-Hydroxyoctanoyl-CoA|C05266	908.207289	-1	[M-H]-	ATVGTMKWKDUCMS-OTOYJEMWSA-N	C29H50N7O18P3S	CCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxyacyl CoAs	270.3446396
(S)-3-Hydroxyoctanoyl-CoA|C05266	930.189289	-1	[M+Na-2H]-	ATVGTMKWKDUCMS-OTOYJEMWSA-N	C29H50N7O18P3S	CCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxyacyl CoAs	275.2138141
(S)-3-Hydroxyoctanoyl-CoA|C05266	954.212789	-1	[M+HCOO]-	ATVGTMKWKDUCMS-OTOYJEMWSA-N	C29H50N7O18P3S	CCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxyacyl CoAs	280.5804983
3-Oxooctanoyl-CoA|C05267	906.191639	-1	[M-H]-	WPIVBCGRGVNDDT-CECATXLMSA-N	C29H48N7O18P3S	CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	268.471791
3-Oxooctanoyl-CoA|C05267	928.173639	-1	[M+Na-2H]-	WPIVBCGRGVNDDT-CECATXLMSA-N	C29H48N7O18P3S	CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	273.3257392
3-Oxooctanoyl-CoA|C05267	952.197139	-1	[M+HCOO]-	WPIVBCGRGVNDDT-CECATXLMSA-N	C29H48N7O18P3S	CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	278.6750266
(S)-Hydroxyhexanoyl-CoA|C05268	880.1759889	-1	[M-H]-	VAAHKRMGOFIORX-IKTBLOROSA-N	C27H46N7O18P3S	CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(S)-3-hydroxyacyl CoAs	261.3193838
(S)-Hydroxyhexanoyl-CoA|C05268	902.1579889	-1	[M+Na-2H]-	VAAHKRMGOFIORX-IKTBLOROSA-N	C27H46N7O18P3S	CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(S)-3-hydroxyacyl CoAs	265.8021789
(S)-Hydroxyhexanoyl-CoA|C05268	926.1814889	-1	[M+HCOO]-	VAAHKRMGOFIORX-IKTBLOROSA-N	C27H46N7O18P3S	CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(S)-3-hydroxyacyl CoAs	270.7598172
3-Oxohexanoyl-CoA|C05269	878.1603388	-1	[M-H]-	NFOYYXQAVVYWKV-HDRQGHTBSA-N	C27H44N7O18P3S	CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	259.5867204
3-Oxohexanoyl-CoA|C05269	900.1423388	-1	[M+Na-2H]-	NFOYYXQAVVYWKV-HDRQGHTBSA-N	C27H44N7O18P3S	CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	264.042133
3-Oxohexanoyl-CoA|C05269	924.1658388	-1	[M+HCOO]-	NFOYYXQAVVYWKV-HDRQGHTBSA-N	C27H44N7O18P3S	CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	268.9694338
Hexanoyl-CoA|C05270	864.1810743	-1	[M-H]-	OEXFMSFODMQEPE-HDRQGHTBSA-N	C27H46N7O17P3S	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	257.1176897
Hexanoyl-CoA|C05270	886.1630743	-1	[M+Na-2H]-	OEXFMSFODMQEPE-HDRQGHTBSA-N	C27H46N7O17P3S	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	261.5721013
Hexanoyl-CoA|C05270	910.1865743	-1	[M+HCOO]-	OEXFMSFODMQEPE-HDRQGHTBSA-N	C27H46N7O17P3S	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	266.5028963
trans-Hex-2-enoyl-CoA|C05271	862.1654242	-1	[M-H]-	OINXHIBNZUUIMR-IXUYQXAASA-N	C27H44N7O17P3S	CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	256.2799212
trans-Hex-2-enoyl-CoA|C05271	884.1474242	-1	[M+Na-2H]-	OINXHIBNZUUIMR-IXUYQXAASA-N	C27H44N7O17P3S	CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	260.7655842
trans-Hex-2-enoyl-CoA|C05271	908.1709242	-1	[M+HCOO]-	OINXHIBNZUUIMR-IXUYQXAASA-N	C27H44N7O17P3S	CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	265.7287896
trans-Hexadec-2-enoyl-CoA|C05272	1002.321925	-1	[M-H]-	JUPAQFRKPHPXLD-MSHHSVQMSA-N	C37H64N7O17P3S	CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 2-enoyl CoAs	296.6604107
trans-Hexadec-2-enoyl-CoA|C05272	1024.303925	-1	[M+Na-2H]-	JUPAQFRKPHPXLD-MSHHSVQMSA-N	C37H64N7O17P3S	CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 2-enoyl CoAs	302.5694395
trans-Hexadec-2-enoyl-CoA|C05272	1048.327425	-1	[M+HCOO]-	JUPAQFRKPHPXLD-MSHHSVQMSA-N	C37H64N7O17P3S	CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 2-enoyl CoAs	309.0120605
trans-Tetradec-2-enoyl-CoA|C05273	974.2906248	-1	[M-H]-	MBCVYCOKMMMWLX-YYMFEJJQSA-N	C35H60N7O17P3S	CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 2-enoyl CoAs	290.0741906
trans-Tetradec-2-enoyl-CoA|C05273	996.2726248	-1	[M+Na-2H]-	MBCVYCOKMMMWLX-YYMFEJJQSA-N	C35H60N7O17P3S	CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 2-enoyl CoAs	295.8534944
trans-Tetradec-2-enoyl-CoA|C05273	1020.296125	-1	[M+HCOO]-	MBCVYCOKMMMWLX-YYMFEJJQSA-N	C35H60N7O17P3S	CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 2-enoyl CoAs	302.1699863
Decanoyl-CoA|C05274	920.2436746	-1	[M-H]-	CNKJPHSEFDPYDB-HSJNEKGZSA-N	C31H54N7O17P3S	CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	274.7138278
Decanoyl-CoA|C05274	942.2256746	-1	[M+Na-2H]-	CNKJPHSEFDPYDB-HSJNEKGZSA-N	C31H54N7O17P3S	CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	279.9062197
Decanoyl-CoA|C05274	966.2491746	-1	[M+HCOO]-	CNKJPHSEFDPYDB-HSJNEKGZSA-N	C31H54N7O17P3S	CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	285.6163742
trans-Dec-2-enoyl-CoA|C05275	918.2280245	-1	[M-H]-	MGNBGCRQQFMNBM-YJHHLLFWSA-N	C31H52N7O17P3S	CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	273.9169482
trans-Dec-2-enoyl-CoA|C05275	940.2100245	-1	[M+Na-2H]-	MGNBGCRQQFMNBM-YJHHLLFWSA-N	C31H52N7O17P3S	CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	279.1866945
trans-Dec-2-enoyl-CoA|C05275	964.2335245	-1	[M+HCOO]-	MGNBGCRQQFMNBM-YJHHLLFWSA-N	C31H52N7O17P3S	CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	284.9779125
trans-Oct-2-enoyl-CoA|C05276	890.1967243	-1	[M-H]-	CPSDNAXXKWVYIY-NTLMCJQISA-N	C29H48N7O17P3S	CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	265.1407312
trans-Oct-2-enoyl-CoA|C05276	912.1787243	-1	[M+Na-2H]-	CPSDNAXXKWVYIY-NTLMCJQISA-N	C29H48N7O17P3S	CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	270.0478273
trans-Oct-2-enoyl-CoA|C05276	936.2022243	-1	[M+HCOO]-	CPSDNAXXKWVYIY-NTLMCJQISA-N	C29H48N7O17P3S	CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	275.457709
trans,cis-Lauro-2,6-dienoyl-CoA|C05279	944.2436746	-1	[M-H]-	BNPQDIKRZDRREL-GQUYLXGASA-N	C33H54N7O17P3S	CCCCC/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	281.0433484
trans,cis-Lauro-2,6-dienoyl-CoA|C05279	966.2256746	-1	[M+Na-2H]-	BNPQDIKRZDRREL-GQUYLXGASA-N	C33H54N7O17P3S	CCCCC/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	286.7308623
trans,cis-Lauro-2,6-dienoyl-CoA|C05279	990.2491746	-1	[M+HCOO]-	BNPQDIKRZDRREL-GQUYLXGASA-N	C33H54N7O17P3S	CCCCC/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Medium-chain 2-enoyl CoAs	292.9580415
cis,cis-3,6-Dodecadienoyl-CoA|C05280	944.2436746	-1	[M-H]-	KEPSPLQXVPROMK-ASJCJLDXSA-N	C33H54N7O17P3S	CCCCC/C=C\C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-enoyl CoAs	281.7670411
cis,cis-3,6-Dodecadienoyl-CoA|C05280	966.2256746	-1	[M+Na-2H]-	KEPSPLQXVPROMK-ASJCJLDXSA-N	C33H54N7O17P3S	CCCCC/C=C\C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-enoyl CoAs	287.4415019
cis,cis-3,6-Dodecadienoyl-CoA|C05280	990.2491746	-1	[M+HCOO]-	KEPSPLQXVPROMK-ASJCJLDXSA-N	C33H54N7O17P3S	CCCCC/C=C\C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-enoyl CoAs	293.6550123
5-Methylbarbiturate|C05281	141.0305421	-1	[M-H]-	GOMAEJQBTWAPAN-UHFFFAOYSA-N	C5H6N2O3	CC1C(=O)NC(=O)NC1=O	Barbituric acid derivatives	124.879834
5-Methylbarbiturate|C05281	163.0125421	-1	[M+Na-2H]-	GOMAEJQBTWAPAN-UHFFFAOYSA-N	C5H6N2O3	CC1C(=O)NC(=O)NC1=O	Barbituric acid derivatives	126.6151766
5-Methylbarbiturate|C05281	187.0360421	-1	[M+HCOO]-	GOMAEJQBTWAPAN-UHFFFAOYSA-N	C5H6N2O3	CC1C(=O)NC(=O)NC1=O	Barbituric acid derivatives	128.5667424
(5-L-Glutamyl)-L-glutamate|C05282	275.088451	-1	[M-H]-	OWQDWQKWSLFFFR-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	159.522732
(5-L-Glutamyl)-L-glutamate|C05282	297.070451	-1	[M+Na-2H]-	OWQDWQKWSLFFFR-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	159.7718349
(5-L-Glutamyl)-L-glutamate|C05282	321.093951	-1	[M+HCOO]-	OWQDWQKWSLFFFR-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	160.1520119
(5-L-Glutamyl)-L-glutamine|C05283	274.1044354	-1	[M-H]-	JBFYFLXEJFQWMU-WDSKDSINSA-N	C10H17N3O6	C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	160.2224125
(5-L-Glutamyl)-L-glutamine|C05283	296.0864354	-1	[M+Na-2H]-	JBFYFLXEJFQWMU-WDSKDSINSA-N	C10H17N3O6	C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	160.4391172
(5-L-Glutamyl)-L-glutamine|C05283	320.1099354	-1	[M+HCOO]-	JBFYFLXEJFQWMU-WDSKDSINSA-N	C10H17N3O6	C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	160.7844551
11beta-Hydroxyandrost-4-ene-3,17-dione|C05284	301.1808949	-1	[M-H]-	WSCUHXPGYUMQEX-KCZNZURUSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O	Androgens and derivatives	180.1119642
11beta-Hydroxyandrost-4-ene-3,17-dione|C05284	323.1628949	-1	[M+Na-2H]-	WSCUHXPGYUMQEX-KCZNZURUSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O	Androgens and derivatives	180.1226075
11beta-Hydroxyandrost-4-ene-3,17-dione|C05284	347.1863949	-1	[M+HCOO]-	WSCUHXPGYUMQEX-KCZNZURUSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O	Androgens and derivatives	180.271041
Adrenosterone|C05285	299.1652448	-1	[M-H]-	RZRPTBIGEANTGU-IRIMSJTPSA-N	C19H24O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	179.7560678
Adrenosterone|C05285	321.1472448	-1	[M+Na-2H]-	RZRPTBIGEANTGU-IRIMSJTPSA-N	C19H24O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	179.6723507
Adrenosterone|C05285	345.1707448	-1	[M+HCOO]-	RZRPTBIGEANTGU-IRIMSJTPSA-N	C19H24O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	179.7163749
19-Hydroxyandrost-4-ene-3,17-dione|C05290	301.1808949	-1	[M-H]-	XGUHPTGEXRHMQQ-BGJMDTOESA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO	Androgens and derivatives	179.6374975
19-Hydroxyandrost-4-ene-3,17-dione|C05290	323.1628949	-1	[M+Na-2H]-	XGUHPTGEXRHMQQ-BGJMDTOESA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO	Androgens and derivatives	179.6113928
19-Hydroxyandrost-4-ene-3,17-dione|C05290	347.1863949	-1	[M+HCOO]-	XGUHPTGEXRHMQQ-BGJMDTOESA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO	Androgens and derivatives	179.7196292
7alpha-Hydroxytestosterone|C05291	303.196545	-1	[M-H]-	RNCGWYKXAJCOLD-JUKXBMAYSA-N	C19H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=CC(=O)CC[C@]34C)O	Androgens and derivatives	180.4862048
7alpha-Hydroxytestosterone|C05291	325.178545	-1	[M+Na-2H]-	RNCGWYKXAJCOLD-JUKXBMAYSA-N	C19H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=CC(=O)CC[C@]34C)O	Androgens and derivatives	180.5846057
7alpha-Hydroxytestosterone|C05291	349.202045	-1	[M+HCOO]-	RNCGWYKXAJCOLD-JUKXBMAYSA-N	C19H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=CC(=O)CC[C@]34C)O	Androgens and derivatives	180.8302266
19-Hydroxytestosterone|C05294	303.196545	-1	[M-H]-	YLTCTXBDDHSLCS-KOUJMVCDSA-N	C19H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CO	Androgens and derivatives	180.1124416
19-Hydroxytestosterone|C05294	325.178545	-1	[M+Na-2H]-	YLTCTXBDDHSLCS-KOUJMVCDSA-N	C19H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CO	Androgens and derivatives	180.1634552
19-Hydroxytestosterone|C05294	349.202045	-1	[M+HCOO]-	YLTCTXBDDHSLCS-KOUJMVCDSA-N	C19H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CO	Androgens and derivatives	180.3572604
19-Oxotestosterone|C05295	301.1808949	-1	[M-H]-	TXNCGXATKOMEQC-KOUJMVCDSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C=O	Androgens and derivatives	179.5487519
19-Oxotestosterone|C05295	323.1628949	-1	[M+Na-2H]-	TXNCGXATKOMEQC-KOUJMVCDSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C=O	Androgens and derivatives	179.5064971
19-Oxotestosterone|C05295	347.1863949	-1	[M+HCOO]-	TXNCGXATKOMEQC-KOUJMVCDSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C=O	Androgens and derivatives	179.597068
7alpha-Hydroxyandrost-4-ene-3,17-dione|C05296	301.1808949	-1	[M-H]-	LFWLQMQUJQUZBD-TYHLISGHSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=CC(=O)CC[C@]34C)O	Androgens and derivatives	180.1119642
7alpha-Hydroxyandrost-4-ene-3,17-dione|C05296	323.1628949	-1	[M+Na-2H]-	LFWLQMQUJQUZBD-TYHLISGHSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=CC(=O)CC[C@]34C)O	Androgens and derivatives	180.1226075
7alpha-Hydroxyandrost-4-ene-3,17-dione|C05296	347.1863949	-1	[M+HCOO]-	LFWLQMQUJQUZBD-TYHLISGHSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=CC(=O)CC[C@]34C)O	Androgens and derivatives	180.271041
19-Oxoandrost-4-ene-3,17-dione|C05297	299.1652448	-1	[M-H]-	XRCFMDPVHKVRDJ-BGJMDTOESA-N	C19H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34C=O	Androgens and derivatives	179.1140385
19-Oxoandrost-4-ene-3,17-dione|C05297	321.1472448	-1	[M+Na-2H]-	XRCFMDPVHKVRDJ-BGJMDTOESA-N	C19H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34C=O	Androgens and derivatives	178.9870479
19-Oxoandrost-4-ene-3,17-dione|C05297	345.1707448	-1	[M+HCOO]-	XRCFMDPVHKVRDJ-BGJMDTOESA-N	C19H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34C=O	Androgens and derivatives	178.9837191
2-Hydroxyestrone|C05298	285.1495947	-1	[M-H]-	SWINWPBPEKHUOD-JPVZDGGYSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O	Estrogens and derivatives	175.8065998
2-Hydroxyestrone|C05298	307.1315947	-1	[M+Na-2H]-	SWINWPBPEKHUOD-JPVZDGGYSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O	Estrogens and derivatives	175.5156038
2-Hydroxyestrone|C05298	331.1550947	-1	[M+HCOO]-	SWINWPBPEKHUOD-JPVZDGGYSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O	Estrogens and derivatives	175.3291014
2-Methoxyestrone|C05299	299.1652448	-1	[M-H]-	WHEUWNKSCXYKBU-QPWUGHHJSA-N	C19H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O	Estrogens and derivatives	180.0813122
2-Methoxyestrone|C05299	321.1472448	-1	[M+Na-2H]-	WHEUWNKSCXYKBU-QPWUGHHJSA-N	C19H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O	Estrogens and derivatives	179.9101596
2-Methoxyestrone|C05299	345.1707448	-1	[M+HCOO]-	WHEUWNKSCXYKBU-QPWUGHHJSA-N	C19H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O	Estrogens and derivatives	179.858601
16alpha-Hydroxyestrone|C05300	285.1495947	-1	[M-H]-	WPOCIZJTELRQMF-QFXBJFAPSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	175.4953847
16alpha-Hydroxyestrone|C05300	307.1315947	-1	[M+Na-2H]-	WPOCIZJTELRQMF-QFXBJFAPSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	175.2309546
16alpha-Hydroxyestrone|C05300	331.1550947	-1	[M+HCOO]-	WPOCIZJTELRQMF-QFXBJFAPSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	175.0734348
2-Hydroxyestradiol|C05301	287.1652448	-1	[M-H]-	DILDHNKDVHLEQB-XSSYPUMDSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O	Estrogens and derivatives	176.135648
2-Hydroxyestradiol|C05301	309.1472448	-1	[M+Na-2H]-	DILDHNKDVHLEQB-XSSYPUMDSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O	Estrogens and derivatives	175.9791288
2-Hydroxyestradiol|C05301	333.1707448	-1	[M+HCOO]-	DILDHNKDVHLEQB-XSSYPUMDSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O	Estrogens and derivatives	175.9409207
2-Methoxy-17beta-estradiol|C05302	301.1808949	-1	[M-H]-	CQOQDQWUFQDJMK-SSTWWWIQSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O	Estrogens and derivatives	180.2276749
2-Methoxy-17beta-estradiol|C05302	323.1628949	-1	[M+Na-2H]-	CQOQDQWUFQDJMK-SSTWWWIQSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O	Estrogens and derivatives	180.2018254
2-Methoxy-17beta-estradiol|C05302	347.1863949	-1	[M+HCOO]-	CQOQDQWUFQDJMK-SSTWWWIQSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O	Estrogens and derivatives	180.3103014
Chlorophyll a|C05306	891.5280137	-1	[M-H]-	ATNHDLDRLWWWCB-AENOIHSZSA-M	C55H72MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	287.9509983
Chlorophyll a|C05306	913.5100137	-1	[M+Na-2H]-	ATNHDLDRLWWWCB-AENOIHSZSA-M	C55H72MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	294.0588692
Chlorophyll a|C05306	937.5335137	-1	[M+HCOO]-	ATNHDLDRLWWWCB-AENOIHSZSA-M	C55H72MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	300.7770944
Chlorophyll b|C05307	905.5072782	-1	[M-H]-	NSMUHPMZFPKNMZ-IOBBVUIDSA-M	C55H70MgN4O6	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]	NA	287.9814895
Chlorophyll b|C05307	927.4892782	-1	[M+Na-2H]-	NSMUHPMZFPKNMZ-IOBBVUIDSA-M	C55H70MgN4O6	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]	NA	294.015117
Chlorophyll b|C05307	951.5127782	-1	[M+HCOO]-	NSMUHPMZFPKNMZ-IOBBVUIDSA-M	C55H70MgN4O6	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]	NA	300.6478242
Linalyl diphosphate|C05308	313.0611264	-1	[M-H]-	UOJPTUWXHXNLDB-UHFFFAOYSA-N	C10H20O7P2	CC(=CCCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	166.108932
Linalyl diphosphate|C05308	335.0431264	-1	[M+Na-2H]-	UOJPTUWXHXNLDB-UHFFFAOYSA-N	C10H20O7P2	CC(=CCCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	166.9403236
Linalyl diphosphate|C05308	359.0666264	-1	[M+HCOO]-	UOJPTUWXHXNLDB-UHFFFAOYSA-N	C10H20O7P2	CC(=CCCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	167.9690691
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate|C05313	575.4105607	-1	[M-H]-	YSZSVGFMAJXGMQ-FRICUITQSA-N	C38H56O4	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)C	2-polyprenyl-6-methoxyphenols	229.2085773
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate|C05313	597.3925607	-1	[M+Na-2H]-	YSZSVGFMAJXGMQ-FRICUITQSA-N	C38H56O4	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)C	2-polyprenyl-6-methoxyphenols	232.776446
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate|C05313	621.4160607	-1	[M+HCOO]-	YSZSVGFMAJXGMQ-FRICUITQSA-N	C38H56O4	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)C	2-polyprenyl-6-methoxyphenols	236.8403112
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline|C05314	236.1444498	-1	[M-H]-	VKRKVLLLTIHDEF-UHFFFAOYSA-N	C17H19N	CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3	Benzylisoquinolines	164.125104
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline|C05314	258.1264498	-1	[M+Na-2H]-	VKRKVLLLTIHDEF-UHFFFAOYSA-N	C17H19N	CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3	Benzylisoquinolines	163.6916694
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline|C05314	282.1499498	-1	[M+HCOO]-	VKRKVLLLTIHDEF-UHFFFAOYSA-N	C17H19N	CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3	Benzylisoquinolines	163.3379347
Palmatine|C05315	351.1475834	-1	[M-H]-	QUCQEUCGKKTEBI-UHFFFAOYSA-N	C21H22NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC	Protoberberine alkaloids and derivatives	191.8031949
Palmatine|C05315	373.1295834	-1	[M+Na-2H]-	QUCQEUCGKKTEBI-UHFFFAOYSA-N	C21H22NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC	Protoberberine alkaloids and derivatives	191.841539
Palmatine|C05315	397.1530834	-1	[M+HCOO]-	QUCQEUCGKKTEBI-UHFFFAOYSA-N	C21H22NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC	Protoberberine alkaloids and derivatives	192.0313747
Dihydromacarpine|C05316	392.1139375	-1	[M-H]-	RTVFIUBAXAZKSU-UHFFFAOYSA-N	C22H19NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	197.9568635
Dihydromacarpine|C05316	414.0959375	-1	[M+Na-2H]-	RTVFIUBAXAZKSU-UHFFFAOYSA-N	C22H19NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	197.3317452
Dihydromacarpine|C05316	438.1194375	-1	[M+HCOO]-	RTVFIUBAXAZKSU-UHFFFAOYSA-N	C22H19NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	196.8011649
Nororientaline|C05317	314.1397583	-1	[M-H]-	WQTCGADWPORGNB-UHFFFAOYSA-N	C18H21NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O	Benzylisoquinolines	180.0671974
Nororientaline|C05317	336.1217583	-1	[M+Na-2H]-	WQTCGADWPORGNB-UHFFFAOYSA-N	C18H21NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O	Benzylisoquinolines	179.9486135
Nororientaline|C05317	360.1452583	-1	[M+HCOO]-	WQTCGADWPORGNB-UHFFFAOYSA-N	C18H21NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O	Benzylisoquinolines	179.9585564
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine|C05318	249.1522748	-1	[M-H]-	YXEKXCPIKGSIDD-OALUTQOASA-N	C18H20N	C[N@@+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2	Protoberberine alkaloids and derivatives	174.6200509
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine|C05318	271.1342748	-1	[M+Na-2H]-	YXEKXCPIKGSIDD-OALUTQOASA-N	C18H20N	C[N@@+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2	Protoberberine alkaloids and derivatives	174.7705289
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine|C05318	295.1577748	-1	[M+HCOO]-	YXEKXCPIKGSIDD-OALUTQOASA-N	C18H20N	C[N@@+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2	Protoberberine alkaloids and derivatives	175.0253704
7-O-Acetylsalutaridinol|C05322	370.1659731	-1	[M-H]-	DNOMLUPMYHAJIY-KUDFPVQQSA-N	C21H25NO5	CC(=O)O[C@H]1C=C2[C@H]3CC4=C([C@@]2(CCN3C)C=C1OC)C(=C(C=C4)OC)O	Phenanthrenes and derivatives	192.7173615
7-O-Acetylsalutaridinol|C05322	392.1479731	-1	[M+Na-2H]-	DNOMLUPMYHAJIY-KUDFPVQQSA-N	C21H25NO5	CC(=O)O[C@H]1C=C2[C@H]3CC4=C([C@@]2(CCN3C)C=C1OC)C(=C(C=C4)OC)O	Phenanthrenes and derivatives	192.9075779
7-O-Acetylsalutaridinol|C05322	416.1714731	-1	[M+HCOO]-	DNOMLUPMYHAJIY-KUDFPVQQSA-N	C21H25NO5	CC(=O)O[C@H]1C=C2[C@H]3CC4=C([C@@]2(CCN3C)C=C1OC)C(=C(C=C4)OC)O	Phenanthrenes and derivatives	193.2599924
Nicotianamine|C05324	302.1357356	-1	[M-H]-	KRGPXXHMOXVMMM-CIUDSAMLSA-N	C12H21N3O6	C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N	L-alpha-amino acids	169.5380074
Nicotianamine|C05324	324.1177356	-1	[M+Na-2H]-	KRGPXXHMOXVMMM-CIUDSAMLSA-N	C12H21N3O6	C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N	L-alpha-amino acids	169.5943063
Nicotianamine|C05324	348.1412356	-1	[M+HCOO]-	KRGPXXHMOXVMMM-CIUDSAMLSA-N	C12H21N3O6	C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N	L-alpha-amino acids	169.7734551
Purine mononucleotide|C05325	331.0448855	-1	[M-H]-	MCWDCZIDTUQRHK-FDDDBJFASA-N	C10H13N4O7P	C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	167.3402983
Purine mononucleotide|C05325	353.0268855	-1	[M+Na-2H]-	MCWDCZIDTUQRHK-FDDDBJFASA-N	C10H13N4O7P	C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	166.9017511
Purine mononucleotide|C05325	377.0503855	-1	[M+HCOO]-	MCWDCZIDTUQRHK-FDDDBJFASA-N	C10H13N4O7P	C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	Purine ribonucleoside monophosphates	166.5431473
Phenethylamine|C05332	120.0818494	-1	[M-H]-	BHHGXPLMPWCGHP-UHFFFAOYSA-N	C8H11N	C1=CC=C(C=C1)CCN	Phenethylamines	126.6072461
Phenethylamine|C05332	142.0638494	-1	[M+Na-2H]-	BHHGXPLMPWCGHP-UHFFFAOYSA-N	C8H11N	C1=CC=C(C=C1)CCN	Phenethylamines	128.6926384
Phenethylamine|C05332	166.0873494	-1	[M+HCOO]-	BHHGXPLMPWCGHP-UHFFFAOYSA-N	C8H11N	C1=CC=C(C=C1)CCN	Phenethylamines	131.0345648
Isosakuranetin|C05334	285.0768237	-1	[M-H]-	HMUJXQRRKBLVOO-AWEZNQCLSA-N	C16H14O5	COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O	4'-O-methylated flavonoids	168.5799735
Isosakuranetin|C05334	307.0588237	-1	[M+Na-2H]-	HMUJXQRRKBLVOO-AWEZNQCLSA-N	C16H14O5	COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O	4'-O-methylated flavonoids	168.07539
Isosakuranetin|C05334	331.0823237	-1	[M+HCOO]-	HMUJXQRRKBLVOO-AWEZNQCLSA-N	C16H14O5	COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O	4'-O-methylated flavonoids	167.6550077
L-Selenomethionine|C05335	195.9882	-1	[M-H]-	RJFAYQIBOAGBLC-BYPYZUCNSA-N	C5H11NO2Se	C[Se]CC[C@@H](C(=O)O)N	Alpha amino acids	144.5450075
L-Selenomethionine|C05335	217.9702	-1	[M+Na-2H]-	RJFAYQIBOAGBLC-BYPYZUCNSA-N	C5H11NO2Se	C[Se]CC[C@@H](C(=O)O)N	Alpha amino acids	147.3326161
L-Selenomethionine|C05335	241.9937	-1	[M+HCOO]-	RJFAYQIBOAGBLC-BYPYZUCNSA-N	C5H11NO2Se	C[Se]CC[C@@H](C(=O)O)N	Alpha amino acids	150.4400044
Chenodeoxycholoyl-CoA|C05337	1140.390005	-1	[M-H]-	IIWDDMINEZBCTG-RUAADODMSA-N	C45H74N7O19P3S	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	2,3,4-saturated fatty acyl CoAs	262.5713529
Chenodeoxycholoyl-CoA|C05337	1162.372005	-1	[M+Na-2H]-	IIWDDMINEZBCTG-RUAADODMSA-N	C45H74N7O19P3S	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	2,3,4-saturated fatty acyl CoAs	268.0785733
Chenodeoxycholoyl-CoA|C05337	1186.395505	-1	[M+HCOO]-	IIWDDMINEZBCTG-RUAADODMSA-N	C45H74N7O19P3S	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	2,3,4-saturated fatty acyl CoAs	274.0213945
4-Hydroxyphenylacetyl-CoA|C05338	900.1446887	-1	[M-H]-	GPCAQTOAAYEBGJ-CECATXLMSA-N	C29H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=C(C=C4)O)O	Acyl CoAs	257.7853847
4-Hydroxyphenylacetyl-CoA|C05338	922.1266887	-1	[M+Na-2H]-	GPCAQTOAAYEBGJ-CECATXLMSA-N	C29H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=C(C=C4)O)O	Acyl CoAs	262.2825439
4-Hydroxyphenylacetyl-CoA|C05338	946.1501887	-1	[M+HCOO]-	GPCAQTOAAYEBGJ-CECATXLMSA-N	C29H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=C(C=C4)O)O	Acyl CoAs	267.2444456
Phosphinate|C05339	63.97194095	-1	[M-H]-	GFYXELHUDBJJEV-UHFFFAOYSA-O	H2O2P	O[PH+]=O	NA	176.4392027
Phosphinate|C05339	85.95394095	-1	[M+Na-2H]-	GFYXELHUDBJJEV-UHFFFAOYSA-O	H2O2P	O[PH+]=O	NA	184.8361587
Phosphinate|C05339	109.977441	-1	[M+HCOO]-	GFYXELHUDBJJEV-UHFFFAOYSA-O	H2O2P	O[PH+]=O	NA	194.0088908
beta-Alanyl-L-arginine|C05340	244.1414896	-1	[M-H]-	DLRGFJGVZXSSTP-LURJTMIESA-N	C9H19N5O3	C(C[C@@H](C(=O)O)NC(=O)CCN)CN=C(N)N	Hybrid peptides	156.2497819
beta-Alanyl-L-arginine|C05340	266.1234896	-1	[M+Na-2H]-	DLRGFJGVZXSSTP-LURJTMIESA-N	C9H19N5O3	C(C[C@@H](C(=O)O)NC(=O)CCN)CN=C(N)N	Hybrid peptides	156.8572936
beta-Alanyl-L-arginine|C05340	290.1469896	-1	[M+HCOO]-	DLRGFJGVZXSSTP-LURJTMIESA-N	C9H19N5O3	C(C[C@@H](C(=O)O)NC(=O)CCN)CN=C(N)N	Hybrid peptides	157.6241275
beta-Alanyl-L-lysine|C05341	216.1353416	-1	[M-H]-	PLDCWKCPEXNWJH-ZETCQYMHSA-N	C9H19N3O3	C(CCN)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	149.4247056
beta-Alanyl-L-lysine|C05341	238.1173416	-1	[M+Na-2H]-	PLDCWKCPEXNWJH-ZETCQYMHSA-N	C9H19N3O3	C(CCN)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	150.2533951
beta-Alanyl-L-lysine|C05341	262.1408416	-1	[M+HCOO]-	PLDCWKCPEXNWJH-ZETCQYMHSA-N	C9H19N3O3	C(CCN)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	151.256054
Psicofuranine|C05342	296.1000187	-1	[M-H]-	BNZYRKVSCLSXSJ-IOSLPCCCSA-N	C11H15N5O5	C1=NC2=C(C(=N1)N)N=CN2[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)CO	Purine nucleosides	165.8750183
Psicofuranine|C05342	318.0820187	-1	[M+Na-2H]-	BNZYRKVSCLSXSJ-IOSLPCCCSA-N	C11H15N5O5	C1=NC2=C(C(=N1)N)N=CN2[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)CO	Purine nucleosides	165.3321859
Psicofuranine|C05342	342.1055187	-1	[M+HCOO]-	BNZYRKVSCLSXSJ-IOSLPCCCSA-N	C11H15N5O5	C1=NC2=C(C(=N1)N)N=CN2[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)CO	Purine nucleosides	164.8565457
Allosamidine|C05346	621.2624524	-1	[M-H]-	MDWNFWDBQGOKNZ-XYUDZHFQSA-N	C25H42N4O14	CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O)N=C(O4)N(C)C)CO)CO)CO)O)O	N-acyl-alpha-hexosamines	237.049986
Allosamidine|C05346	643.2444524	-1	[M+Na-2H]-	MDWNFWDBQGOKNZ-XYUDZHFQSA-N	C25H42N4O14	CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O)N=C(O4)N(C)C)CO)CO)CO)O)O	N-acyl-alpha-hexosamines	238.9486631
Allosamidine|C05346	667.2679524	-1	[M+HCOO]-	MDWNFWDBQGOKNZ-XYUDZHFQSA-N	C25H42N4O14	CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O)N=C(O4)N(C)C)CO)CO)CO)O)O	N-acyl-alpha-hexosamines	241.1738041
Ciprofloxacin|C05349	330.1259198	-1	[M-H]-	MYSWGUAQZAJSOK-UHFFFAOYSA-N	C17H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	Quinoline carboxylic acids	178.1424105
Ciprofloxacin|C05349	352.1079198	-1	[M+Na-2H]-	MYSWGUAQZAJSOK-UHFFFAOYSA-N	C17H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	Quinoline carboxylic acids	177.7192129
Ciprofloxacin|C05349	376.1314198	-1	[M+HCOO]-	MYSWGUAQZAJSOK-UHFFFAOYSA-N	C17H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	Quinoline carboxylic acids	177.389808
2-Hydroxy-3-(4-hydroxyphenyl)propenoate|C05350	179.0349588	-1	[M-H]-	GQYBCIHRWMPOOF-YVMONPNESA-N	C9H8O4	C1=CC(=CC=C1/C=C(/C(=O)O)\O)O	Phenylpyruvic acid derivatives	135.7295532
2-Hydroxy-3-(4-hydroxyphenyl)propenoate|C05350	201.0169588	-1	[M+Na-2H]-	GQYBCIHRWMPOOF-YVMONPNESA-N	C9H8O4	C1=CC(=CC=C1/C=C(/C(=O)O)\O)O	Phenylpyruvic acid derivatives	136.4485554
2-Hydroxy-3-(4-hydroxyphenyl)propenoate|C05350	225.0404588	-1	[M+HCOO]-	GQYBCIHRWMPOOF-YVMONPNESA-N	C9H8O4	C1=CC(=CC=C1/C=C(/C(=O)O)\O)O	Phenylpyruvic acid derivatives	137.3165251
TES|C05353	228.0547083	-1	[M-H]-	JOCBASBOOFNAJA-UHFFFAOYSA-N	C6H15NO6S	C(CS(=O)(=O)O)NC(CO)(CO)CO	Organosulfonic acids	142.4876816
TES|C05353	250.0367083	-1	[M+Na-2H]-	JOCBASBOOFNAJA-UHFFFAOYSA-N	C6H15NO6S	C(CS(=O)(=O)O)NC(CO)(CO)CO	Organosulfonic acids	143.6272606
TES|C05353	274.0602083	-1	[M+HCOO]-	JOCBASBOOFNAJA-UHFFFAOYSA-N	C6H15NO6S	C(CS(=O)(=O)O)NC(CO)(CO)CO	Organosulfonic acids	144.9527527
5(S)-HPETE|C05356	335.2227598	-1	[M-H]-	JNUUNUQHXIOFDA-JGKLHWIESA-N	C20H32O4	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	188.1400124
5(S)-HPETE|C05356	357.2047598	-1	[M+Na-2H]-	JNUUNUQHXIOFDA-JGKLHWIESA-N	C20H32O4	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	189.9987908
5(S)-HPETE|C05356	381.2282598	-1	[M+HCOO]-	JNUUNUQHXIOFDA-JGKLHWIESA-N	C20H32O4	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	192.1984225
4-Carboxy-2-oxo-3-hexenedioate|C05364	201.0040526	-1	[M-H]-	POTZSFVTPSBXLW-IWQZZHSRSA-N	C7H6O7	C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	135.215157
4-Carboxy-2-oxo-3-hexenedioate|C05364	222.9860526	-1	[M+Na-2H]-	POTZSFVTPSBXLW-IWQZZHSRSA-N	C7H6O7	C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	136.0503748
4-Carboxy-2-oxo-3-hexenedioate|C05364	247.0095526	-1	[M+HCOO]-	POTZSFVTPSBXLW-IWQZZHSRSA-N	C7H6O7	C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	137.0425394
(+)-Pinoresinol|C05366	357.1343386	-1	[M-H]-	HGXBRUKMWQGOIE-AFHBHXEDSA-N	C20H22O6	COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O	Furanoid lignans	189.8064071
(+)-Pinoresinol|C05366	379.1163386	-1	[M+Na-2H]-	HGXBRUKMWQGOIE-AFHBHXEDSA-N	C20H22O6	COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O	Furanoid lignans	189.8791374
(+)-Pinoresinol|C05366	403.1398386	-1	[M+HCOO]-	HGXBRUKMWQGOIE-AFHBHXEDSA-N	C20H22O6	COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O	Furanoid lignans	190.1106448
Calyculin A|C05370	1007.536305	-1	[M-H]-	FKAWLXNLHHIHLA-LAKOURGTSA-N	C50H81N4O15P	C[C@H]1[C@@H](C[C@@]2(C([C@H](C(O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O	Aromatic monoterpenoids	309.1697986
Calyculin A|C05370	1029.518305	-1	[M+Na-2H]-	FKAWLXNLHHIHLA-LAKOURGTSA-N	C50H81N4O15P	C[C@H]1[C@@H](C[C@@]2(C([C@H](C(O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O	Aromatic monoterpenoids	316.9303873
Calyculin A|C05370	1053.541805	-1	[M+HCOO]-	FKAWLXNLHHIHLA-LAKOURGTSA-N	C50H81N4O15P	C[C@H]1[C@@H](C[C@@]2(C([C@H](C(O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O	Aromatic monoterpenoids	325.3568557
Microcystin LR|C05371	993.5414684	-1	[M-H]-	ZYZCGGRZINLQBL-GWRQVWKTSA-N	C49H74N10O12	C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C	Hybrid peptides	284.2783504
Microcystin LR|C05371	1015.523468	-1	[M+Na-2H]-	ZYZCGGRZINLQBL-GWRQVWKTSA-N	C49H74N10O12	C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C	Hybrid peptides	291.0924521
Microcystin LR|C05371	1039.546968	-1	[M+HCOO]-	ZYZCGGRZINLQBL-GWRQVWKTSA-N	C49H74N10O12	C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C	Hybrid peptides	298.5264473
Tautomycin|C05372	765.4430427	-1	[M-H]-	RFCWHQNNCOJYTR-IRCAEPKSSA-N	C41H66O13	C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C	Fatty alcohol esters	265.6019654
Tautomycin|C05372	787.4250427	-1	[M+Na-2H]-	RFCWHQNNCOJYTR-IRCAEPKSSA-N	C41H66O13	C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C	Fatty alcohol esters	272.591241
Tautomycin|C05372	811.4485427	-1	[M+HCOO]-	RFCWHQNNCOJYTR-IRCAEPKSSA-N	C41H66O13	C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C	Fatty alcohol esters	280.3065956
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate|C05375	185.009138	-1	[M-H]-	MLOJGZHQNWCBAC-UHFFFAOYSA-N	C7H6O6	C1=C(C=C(OC1O)C(=O)O)C(=O)O	Pyrans	132.0529938
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate|C05375	206.991138	-1	[M+Na-2H]-	MLOJGZHQNWCBAC-UHFFFAOYSA-N	C7H6O6	C1=C(C=C(OC1O)C(=O)O)C(=O)O	Pyrans	132.7545224
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate|C05375	231.014638	-1	[M+HCOO]-	MLOJGZHQNWCBAC-UHFFFAOYSA-N	C7H6O6	C1=C(C=C(OC1O)C(=O)O)C(=O)O	Pyrans	133.5969923
Biochanin A-beta-D-glucoside|C05376	445.1139971	-1	[M-H]-	LFEUICHQZGNOHD-RECXWPGBSA-N	C22H22O10	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	200.3921447
Biochanin A-beta-D-glucoside|C05376	467.0959971	-1	[M+Na-2H]-	LFEUICHQZGNOHD-RECXWPGBSA-N	C22H22O10	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	200.9630504
Biochanin A-beta-D-glucoside|C05376	491.1194971	-1	[M+HCOO]-	LFEUICHQZGNOHD-RECXWPGBSA-N	C22H22O10	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	201.7441469
Menadione|C05377	171.0451296	-1	[M-H]-	MJVAVZPDRWSRRC-UHFFFAOYSA-N	C11H8O2	CC1=CC(=O)C2=CC=CC=C2C1=O	Naphthoquinones	135.4316501
Menadione|C05377	193.0271296	-1	[M+Na-2H]-	MJVAVZPDRWSRRC-UHFFFAOYSA-N	C11H8O2	CC1=CC(=O)C2=CC=CC=C2C1=O	Naphthoquinones	135.7248573
Menadione|C05377	217.0506296	-1	[M+HCOO]-	MJVAVZPDRWSRRC-UHFFFAOYSA-N	C11H8O2	CC1=CC(=O)C2=CC=CC=C2C1=O	Naphthoquinones	136.1267501
Oxalosuccinate|C05379	189.0040526	-1	[M-H]-	UFSCUAXLTRFIDC-UHFFFAOYSA-N	C6H6O7	C(C(C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	131.6430191
Oxalosuccinate|C05379	210.9860526	-1	[M+Na-2H]-	UFSCUAXLTRFIDC-UHFFFAOYSA-N	C6H6O7	C(C(C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	132.738182
Oxalosuccinate|C05379	235.0095526	-1	[M+HCOO]-	UFSCUAXLTRFIDC-UHFFFAOYSA-N	C6H6O7	C(C(C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	134.0064086
Nicotinurate|C05380	179.0461922	-1	[M-H]-	ZBSGKPYXQINNGF-UHFFFAOYSA-N	C8H8N2O3	C1=CC(=CN=C1)C(=O)NCC(=O)O	N-acyl-alpha amino acids	136.9914023
Nicotinurate|C05380	201.0281922	-1	[M+Na-2H]-	ZBSGKPYXQINNGF-UHFFFAOYSA-N	C8H8N2O3	C1=CC(=CN=C1)C(=O)NCC(=O)O	N-acyl-alpha amino acids	137.785175
Nicotinurate|C05380	225.0516922	-1	[M+HCOO]-	ZBSGKPYXQINNGF-UHFFFAOYSA-N	C8H8N2O3	C1=CC(=CN=C1)C(=O)NCC(=O)O	N-acyl-alpha amino acids	138.7300924
3-Carboxy-1-hydroxypropyl-ThPP|C05381	526.0693625	-1	[M-H]-	ZWUKRGPVMMTMAF-UHFFFAOYSA-O	C16H25N4O10P2S	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	202.1519841
3-Carboxy-1-hydroxypropyl-ThPP|C05381	548.0513625	-1	[M+Na-2H]-	ZWUKRGPVMMTMAF-UHFFFAOYSA-O	C16H25N4O10P2S	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	203.199072
3-Carboxy-1-hydroxypropyl-ThPP|C05381	572.0748625	-1	[M+HCOO]-	ZWUKRGPVMMTMAF-UHFFFAOYSA-O	C16H25N4O10P2S	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	204.4872816
Sedoheptulose 7-phosphate|C05382	289.0329834	-1	[M-H]-	JDTUMPKOJBQPKX-GBNDHIKLSA-N	C7H15O10P	C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	153.7990488
Sedoheptulose 7-phosphate|C05382	311.0149834	-1	[M+Na-2H]-	JDTUMPKOJBQPKX-GBNDHIKLSA-N	C7H15O10P	C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	154.0851278
Sedoheptulose 7-phosphate|C05382	335.0384834	-1	[M+HCOO]-	JDTUMPKOJBQPKX-GBNDHIKLSA-N	C7H15O10P	C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	154.5071706
3-Keto-beta-D-galactose|C05394	177.0404381	-1	[M-H]-	APIQNBNBIICCON-FKMSRSAHSA-N	C6H10O6	C([C@@H]1[C@@H](C(=O)[C@H]([C@@H](O1)O)O)O)O	Hexoses	130.2432065
3-Keto-beta-D-galactose|C05394	199.0224381	-1	[M+Na-2H]-	APIQNBNBIICCON-FKMSRSAHSA-N	C6H10O6	C([C@@H]1[C@@H](C(=O)[C@H]([C@@H](O1)O)O)O)O	Hexoses	131.1866715
3-Keto-beta-D-galactose|C05394	223.0459381	-1	[M+HCOO]-	APIQNBNBIICCON-FKMSRSAHSA-N	C6H10O6	C([C@@H]1[C@@H](C(=O)[C@H]([C@@H](O1)O)O)O)O	Hexoses	132.2922593
Melibiitol|C05399	343.1245618	-1	[M-H]-	SERLAGPUMNYUCK-GFRRCQKTSA-N	C12H24O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O	Fatty acyl glycosides of mono- and disaccharides	176.5013115
Melibiitol|C05399	365.1065618	-1	[M+Na-2H]-	SERLAGPUMNYUCK-GFRRCQKTSA-N	C12H24O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O	Fatty acyl glycosides of mono- and disaccharides	176.2724866
Melibiitol|C05399	389.1300618	-1	[M+HCOO]-	SERLAGPUMNYUCK-GFRRCQKTSA-N	C12H24O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O	Fatty acyl glycosides of mono- and disaccharides	176.1532794
3-beta-D-Galactosyl-sn-glycerol|C05401	253.0928677	-1	[M-H]-	NHJUPBDCSOGIKX-NTXXKDEISA-N	C9H18O8	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](CO)O)O)O)O)O	Glycosylglycerols	154.0304015
3-beta-D-Galactosyl-sn-glycerol|C05401	275.0748677	-1	[M+Na-2H]-	NHJUPBDCSOGIKX-NTXXKDEISA-N	C9H18O8	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](CO)O)O)O)O)O	Glycosylglycerols	154.2455118
3-beta-D-Galactosyl-sn-glycerol|C05401	299.0983677	-1	[M+HCOO]-	NHJUPBDCSOGIKX-NTXXKDEISA-N	C9H18O8	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](CO)O)O)O)O)O	Glycosylglycerols	154.5847419
3-Ketolactose|C05403	339.0932616	-1	[M-H]-	HKKHTABTHSUDBP-ILXILVFVSA-N	C12H20O11	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H](C(=O)[C@H]([C@H](O2)CO)O)O)O	Disaccharides	172.8741752
3-Ketolactose|C05403	361.0752616	-1	[M+Na-2H]-	HKKHTABTHSUDBP-ILXILVFVSA-N	C12H20O11	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H](C(=O)[C@H]([C@H](O2)CO)O)O)O	Disaccharides	172.3361581
3-Ketolactose|C05403	385.0987616	-1	[M+HCOO]-	HKKHTABTHSUDBP-ILXILVFVSA-N	C12H20O11	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H](C(=O)[C@H]([C@H](O2)CO)O)O)O	Disaccharides	171.8759652
5-Hydroxy-2,4-dioxopentanoate|C05406	145.0142233	-1	[M-H]-	PHPQIPPBBQUFII-UHFFFAOYSA-N	C5H6O5	C(C(=O)CO)C(=O)C(=O)O	3-Acylpyruvic acids	124.7261188
5-Hydroxy-2,4-dioxopentanoate|C05406	166.9962233	-1	[M+Na-2H]-	PHPQIPPBBQUFII-UHFFFAOYSA-N	C5H6O5	C(C(=O)CO)C(=O)C(=O)O	3-Acylpyruvic acids	126.8289905
5-Hydroxy-2,4-dioxopentanoate|C05406	191.0197233	-1	[M+HCOO]-	PHPQIPPBBQUFII-UHFFFAOYSA-N	C5H6O5	C(C(=O)CO)C(=O)C(=O)O	3-Acylpyruvic acids	129.1852121
all-trans-Phytoene|C05413	543.4935026	-1	[M-H]-	YVLPJIGOMTXXLP-KEKOKYSKSA-N	C40H64	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Carotenes	235.4864013
all-trans-Phytoene|C05413	565.4755026	-1	[M+Na-2H]-	YVLPJIGOMTXXLP-KEKOKYSKSA-N	C40H64	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Carotenes	238.2043061
all-trans-Phytoene|C05413	589.4990026	-1	[M+HCOO]-	YVLPJIGOMTXXLP-KEKOKYSKSA-N	C40H64	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Carotenes	241.3307005
all-trans-Phytofluene|C05414	541.4778525	-1	[M-H]-	OVSVTCFNLSGAMM-OUOOUFEBSA-N	C40H62	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C	Carotenes	233.7935031
all-trans-Phytofluene|C05414	563.4598525	-1	[M+Na-2H]-	OVSVTCFNLSGAMM-OUOOUFEBSA-N	C40H62	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C	Carotenes	236.2972141
all-trans-Phytofluene|C05414	587.4833525	-1	[M+HCOO]-	OVSVTCFNLSGAMM-OUOOUFEBSA-N	C40H62	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C	Carotenes	239.1902758
5-Cholestene|C05416	369.3526518	-1	[M-H]-	DTGDZMYNKLTSKC-HKQCOZBKSA-N	C27H46	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C	Cholestane steroids	201.2239127
5-Cholestene|C05416	391.3346518	-1	[M+Na-2H]-	DTGDZMYNKLTSKC-HKQCOZBKSA-N	C27H46	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C	Cholestane steroids	202.8664888
5-Cholestene|C05416	415.3581518	-1	[M+HCOO]-	DTGDZMYNKLTSKC-HKQCOZBKSA-N	C27H46	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C	Cholestane steroids	204.8307005
5,6beta-Epoxy-5beta-cholestane|C05417	385.3475665	-1	[M-H]-	OJFSRAVBTAGBIM-NBGJRJMZSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CCCC5)C)O4)C	Cholestane steroids	202.9802705
5,6beta-Epoxy-5beta-cholestane|C05417	407.3295665	-1	[M+Na-2H]-	OJFSRAVBTAGBIM-NBGJRJMZSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CCCC5)C)O4)C	Cholestane steroids	204.6050366
5,6beta-Epoxy-5beta-cholestane|C05417	431.3530665	-1	[M+HCOO]-	OJFSRAVBTAGBIM-NBGJRJMZSA-N	C27H46O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CCCC5)C)O4)C	Cholestane steroids	206.5504413
Cholesterol-5beta,6beta-epoxide|C05418	401.3424811	-1	[M-H]-	PRYIJAGAEJZDBO-DTLXENBRSA-N	C27H46O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C	Cholesterols and derivatives	203.9244967
Cholesterol-5beta,6beta-epoxide|C05418	423.3244811	-1	[M+Na-2H]-	PRYIJAGAEJZDBO-DTLXENBRSA-N	C27H46O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C	Cholesterols and derivatives	205.7135286
Cholesterol-5beta,6beta-epoxide|C05418	447.3479811	-1	[M+HCOO]-	PRYIJAGAEJZDBO-DTLXENBRSA-N	C27H46O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C	Cholesterols and derivatives	207.839066
Dehydroascorbate|C05422	173.009138	-1	[M-H]-	SBJKKFFYIZUCET-JLAZNSOCSA-N	C6H6O6	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O	Gamma butyrolactones	128.558938
Dehydroascorbate|C05422	194.991138	-1	[M+Na-2H]-	SBJKKFFYIZUCET-JLAZNSOCSA-N	C6H6O6	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O	Gamma butyrolactones	129.4504041
Dehydroascorbate|C05422	219.014638	-1	[M+HCOO]-	SBJKKFFYIZUCET-JLAZNSOCSA-N	C6H6O6	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O	Gamma butyrolactones	130.4963403
5alpha-Cholestan-5alpha,6beta-diol|C05424	403.3581312	-1	[M-H]-	HKHHYUSFWJROEJ-MYMLUCEJSA-N	C27H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CCCC4)C)O)O)C	Cholestane steroids	203.3820556
5alpha-Cholestan-5alpha,6beta-diol|C05424	425.3401312	-1	[M+Na-2H]-	HKHHYUSFWJROEJ-MYMLUCEJSA-N	C27H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CCCC4)C)O)O)C	Cholestane steroids	205.3820872
5alpha-Cholestan-5alpha,6beta-diol|C05424	449.3636312	-1	[M+HCOO]-	HKHHYUSFWJROEJ-MYMLUCEJSA-N	C27H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CCCC4)C)O)O)C	Cholestane steroids	207.7376299
3beta,5alpha,6beta-Cholestanetriol|C05425	419.3530458	-1	[M-H]-	YMMFNKXZULYSOQ-RUXQDQFYSA-N	C27H48O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C	Cholesterols and derivatives	204.6577726
3beta,5alpha,6beta-Cholestanetriol|C05425	441.3350458	-1	[M+Na-2H]-	YMMFNKXZULYSOQ-RUXQDQFYSA-N	C27H48O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C	Cholesterols and derivatives	206.8169109
3beta,5alpha,6beta-Cholestanetriol|C05425	465.3585458	-1	[M+HCOO]-	YMMFNKXZULYSOQ-RUXQDQFYSA-N	C27H48O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C	Cholesterols and derivatives	209.3466183
Phytyl diphosphate|C05427	455.2332773	-1	[M-H]-	ITPLBNCCPZSWEU-PYDDKJGSSA-N	C20H42O7P2	C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC(C)C	Acyclic diterpenoids	208.5241698
Phytyl diphosphate|C05427	477.2152773	-1	[M+Na-2H]-	ITPLBNCCPZSWEU-PYDDKJGSSA-N	C20H42O7P2	C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC(C)C	Acyclic diterpenoids	211.4111931
Phytyl diphosphate|C05427	501.2387773	-1	[M+HCOO]-	ITPLBNCCPZSWEU-PYDDKJGSSA-N	C20H42O7P2	C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC(C)C	Acyclic diterpenoids	214.7318809
all-trans-zeta-Carotene|C05430	539.4622024	-1	[M-H]-	BIWLELKAFXRPDE-WTXAYMOSSA-N	C40H60	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Carotenes	232.0310947
all-trans-zeta-Carotene|C05430	561.4442024	-1	[M+Na-2H]-	BIWLELKAFXRPDE-WTXAYMOSSA-N	C40H60	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Carotenes	234.3205292
all-trans-zeta-Carotene|C05430	585.4677024	-1	[M+HCOO]-	BIWLELKAFXRPDE-WTXAYMOSSA-N	C40H60	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Carotenes	236.9800658
all-trans-Neurosporene|C05431	537.4465523	-1	[M-H]-	ATCICVFRSJQYDV-XILUKMICSA-N	C40H58	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C)C	Carotenes	230.2105105
all-trans-Neurosporene|C05431	559.4285523	-1	[M+Na-2H]-	ATCICVFRSJQYDV-XILUKMICSA-N	C40H58	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C)C	Carotenes	232.2859716
all-trans-Neurosporene|C05431	583.4520523	-1	[M+HCOO]-	ATCICVFRSJQYDV-XILUKMICSA-N	C40H58	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C)C	Carotenes	234.7122074
Lycopene|C05432	535.4309022	-1	[M-H]-	OAIJSZIZWZSQBC-GYZMGTAESA-N	C40H56	CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Carotenes	228.3433119
Lycopene|C05432	557.4129022	-1	[M+Na-2H]-	OAIJSZIZWZSQBC-GYZMGTAESA-N	C40H56	CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Carotenes	230.2054983
Lycopene|C05432	581.4364022	-1	[M+HCOO]-	OAIJSZIZWZSQBC-GYZMGTAESA-N	C40H56	CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Carotenes	232.3990867
alpha-Carotene|C05433	535.4309022	-1	[M-H]-	ANVAOWXLWRTKGA-JLTXGRSLSA-N	C40H56	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C	Carotenes	224.1776647
alpha-Carotene|C05433	557.4129022	-1	[M+Na-2H]-	ANVAOWXLWRTKGA-JLTXGRSLSA-N	C40H56	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C	Carotenes	226.8993197
alpha-Carotene|C05433	581.4364022	-1	[M+HCOO]-	ANVAOWXLWRTKGA-JLTXGRSLSA-N	C40H56	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C	Carotenes	230.0497657
beta-Zeacarotene|C05434	537.4465523	-1	[M-H]-	MICBIPJWKDDGNL-FILYMEKXSA-N	C40H58	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C	Carotenes	224.0013121
beta-Zeacarotene|C05434	559.4285523	-1	[M+Na-2H]-	MICBIPJWKDDGNL-FILYMEKXSA-N	C40H58	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C	Carotenes	226.8216555
beta-Zeacarotene|C05434	583.4520523	-1	[M+HCOO]-	MICBIPJWKDDGNL-FILYMEKXSA-N	C40H58	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C	Carotenes	230.0731099
gamma-Carotene|C05435	535.4309022	-1	[M-H]-	HRQKOYFGHJYEFS-BXOLYSJBSA-N	C40H56	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C	Carotenes	221.4265102
gamma-Carotene|C05435	557.4129022	-1	[M+Na-2H]-	HRQKOYFGHJYEFS-BXOLYSJBSA-N	C40H56	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C	Carotenes	224.0328099
gamma-Carotene|C05435	581.4364022	-1	[M+HCOO]-	HRQKOYFGHJYEFS-BXOLYSJBSA-N	C40H56	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C	Carotenes	227.0514601
Zymosterol|C05437	383.3319164	-1	[M-H]-	CGSJXLIKVBJVRY-XTGBIJOFSA-N	C27H44O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	204.7641441
Zymosterol|C05437	405.3139164	-1	[M+Na-2H]-	CGSJXLIKVBJVRY-XTGBIJOFSA-N	C27H44O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	206.3292832
Zymosterol|C05437	429.3374164	-1	[M+HCOO]-	CGSJXLIKVBJVRY-XTGBIJOFSA-N	C27H44O	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	Cholesterols and derivatives	208.2097669
Ergosta-5,7,22,24(28)-tetraen-3beta-ol|C05440	393.3162663	-1	[M-H]-	SQFQJKZSFOZDJY-UDHQOCSDSA-N	C28H42O	C[C@H](/C=C/C(=C)C(C)C)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	206.4673831
Ergosta-5,7,22,24(28)-tetraen-3beta-ol|C05440	415.2982663	-1	[M+Na-2H]-	SQFQJKZSFOZDJY-UDHQOCSDSA-N	C28H42O	C[C@H](/C=C/C(=C)C(C)C)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	208.0234791
Ergosta-5,7,22,24(28)-tetraen-3beta-ol|C05440	439.3217663	-1	[M+HCOO]-	SQFQJKZSFOZDJY-UDHQOCSDSA-N	C28H42O	C[C@H](/C=C/C(=C)C(C)C)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	209.8937276
Vitamin D2|C05441	395.3319164	-1	[M-H]-	MECHNRXZTMCUDQ-RKHKHRCZSA-N	C28H44O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	206.2582384
Vitamin D2|C05441	417.3139164	-1	[M+Na-2H]-	MECHNRXZTMCUDQ-RKHKHRCZSA-N	C28H44O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	208.1792979
Vitamin D2|C05441	441.3374164	-1	[M+HCOO]-	MECHNRXZTMCUDQ-RKHKHRCZSA-N	C28H44O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	210.4494541
Stigmasterol|C05442	411.3632165	-1	[M-H]-	HCXVJBMSMIARIN-PHZDYDNGSA-N	C29H48O	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	205.3411677
Stigmasterol|C05442	433.3452165	-1	[M+Na-2H]-	HCXVJBMSMIARIN-PHZDYDNGSA-N	C29H48O	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	207.4647404
Stigmasterol|C05442	457.3687165	-1	[M+HCOO]-	HCXVJBMSMIARIN-PHZDYDNGSA-N	C29H48O	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	209.9559756
Vitamin D3|C05443	383.3319164	-1	[M-H]-	QYSXJUFSXHHAJI-YRZJJWOYSA-N	C27H44O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	203.3713501
Vitamin D3|C05443	405.3139164	-1	[M+Na-2H]-	QYSXJUFSXHHAJI-YRZJJWOYSA-N	C27H44O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	205.2177584
Vitamin D3|C05443	429.3374164	-1	[M+HCOO]-	QYSXJUFSXHHAJI-YRZJJWOYSA-N	C27H44O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	207.4059005
3alpha,7alpha,26-Trihydroxy-5beta-cholestane|C05444	419.3530458	-1	[M-H]-	OQIJRBFRXGIHMI-UGMUFZQESA-N	C27H48O3	C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Trihydroxy bile acids, alcohols and derivatives	203.3753478
3alpha,7alpha,26-Trihydroxy-5beta-cholestane|C05444	441.3350458	-1	[M+Na-2H]-	OQIJRBFRXGIHMI-UGMUFZQESA-N	C27H48O3	C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Trihydroxy bile acids, alcohols and derivatives	205.5506885
3alpha,7alpha,26-Trihydroxy-5beta-cholestane|C05444	465.3585458	-1	[M+HCOO]-	OQIJRBFRXGIHMI-UGMUFZQESA-N	C27H48O3	C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Trihydroxy bile acids, alcohols and derivatives	208.0986604
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al|C05445	417.3373957	-1	[M-H]-	YWGOKHMOJTZGBN-UGMUFZQESA-N	C27H46O3	C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	203.9692118
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al|C05445	439.3193957	-1	[M+Na-2H]-	YWGOKHMOJTZGBN-UGMUFZQESA-N	C27H46O3	C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	206.0221977
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al|C05445	463.3428957	-1	[M+HCOO]-	YWGOKHMOJTZGBN-UGMUFZQESA-N	C27H46O3	C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	208.435966
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane|C05446	435.3479604	-1	[M-H]-	XJZGNVBLVFOSKJ-XZULNKEGSA-N	C27H48O4	C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Tetrahydroxy bile acids, alcohols and derivatives	205.6348483
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane|C05446	457.3299604	-1	[M+Na-2H]-	XJZGNVBLVFOSKJ-XZULNKEGSA-N	C27H48O4	C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Tetrahydroxy bile acids, alcohols and derivatives	207.9011912
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane|C05446	481.3534604	-1	[M+HCOO]-	XJZGNVBLVFOSKJ-XZULNKEGSA-N	C27H48O4	C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Tetrahydroxy bile acids, alcohols and derivatives	210.5481842
(24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA|C05447	1180.421305	-1	[M-H]-	SEBZZAWTQNNGPK-RDYMGNODSA-N	C48H78N7O19P3S	C[C@H](CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	Acyl CoAs	263.6008095
(24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA|C05447	1202.403305	-1	[M+Na-2H]-	SEBZZAWTQNNGPK-RDYMGNODSA-N	C48H78N7O19P3S	C[C@H](CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	Acyl CoAs	269.0255106
(24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA|C05447	1226.426805	-1	[M+HCOO]-	SEBZZAWTQNNGPK-RDYMGNODSA-N	C48H78N7O19P3S	C[C@H](CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	Acyl CoAs	274.856526
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA|C05448	1198.431869	-1	[M-H]-	SZBMUAIJWNJARR-LUAYSRQUSA-N	C48H80N7O20P3S	C[C@H](CCC(C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	3-hydroxyacyl CoAs	267.3147074
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA|C05448	1220.413869	-1	[M+Na-2H]-	SZBMUAIJWNJARR-LUAYSRQUSA-N	C48H80N7O20P3S	C[C@H](CCC(C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	3-hydroxyacyl CoAs	272.6469364
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA|C05448	1244.437369	-1	[M+HCOO]-	SZBMUAIJWNJARR-LUAYSRQUSA-N	C48H80N7O20P3S	C[C@H](CCC(C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	3-hydroxyacyl CoAs	278.3734552
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA|C05449	1196.416219	-1	[M-H]-	QWTJBRPOHKIMDT-MVFHLHSISA-N	C48H78N7O20P3S	C[C@H](CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	3-oxo-acyl CoAs	264.7507068
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA|C05449	1218.398219	-1	[M+Na-2H]-	QWTJBRPOHKIMDT-MVFHLHSISA-N	C48H78N7O20P3S	C[C@H](CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	3-oxo-acyl CoAs	270.0629428
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA|C05449	1242.421719	-1	[M+HCOO]-	QWTJBRPOHKIMDT-MVFHLHSISA-N	C48H78N7O20P3S	C[C@H](CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C	3-oxo-acyl CoAs	275.7683586
7alpha-Hydroxy-5beta-cholestan-3-one|C05451	401.3424811	-1	[M-H]-	HWOOALPDOJHOPO-YREUSXKVSA-N	C27H46O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C	Cholesterols and derivatives	203.7637177
7alpha-Hydroxy-5beta-cholestan-3-one|C05451	423.3244811	-1	[M+Na-2H]-	HWOOALPDOJHOPO-YREUSXKVSA-N	C27H46O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C	Cholesterols and derivatives	205.6785005
7alpha-Hydroxy-5beta-cholestan-3-one|C05451	447.3479811	-1	[M+HCOO]-	HWOOALPDOJHOPO-YREUSXKVSA-N	C27H46O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C	Cholesterols and derivatives	207.9409686
3alpha,7alpha-Dihydroxy-5beta-cholestane|C05452	403.3581312	-1	[M-H]-	APYVEUGLZHAHDJ-TVRYRFOISA-N	C27H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Cholesterols and derivatives	202.7864135
3alpha,7alpha-Dihydroxy-5beta-cholestane|C05452	425.3401312	-1	[M+Na-2H]-	APYVEUGLZHAHDJ-TVRYRFOISA-N	C27H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Cholesterols and derivatives	204.8263097
3alpha,7alpha-Dihydroxy-5beta-cholestane|C05452	449.3636312	-1	[M+HCOO]-	APYVEUGLZHAHDJ-TVRYRFOISA-N	C27H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Cholesterols and derivatives	207.2260486
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one|C05453	417.3373957	-1	[M-H]-	HHVQPBXBALLUDF-QORHGLQKSA-N	C27H46O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C	Cholesterols and derivatives	205.275728
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one|C05453	439.3193957	-1	[M+Na-2H]-	HHVQPBXBALLUDF-QORHGLQKSA-N	C27H46O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C	Cholesterols and derivatives	207.3104788
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one|C05453	463.3428957	-1	[M+HCOO]-	HHVQPBXBALLUDF-QORHGLQKSA-N	C27H46O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C	Cholesterols and derivatives	209.7037574
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane|C05454	419.3530458	-1	[M-H]-	RIVQQZVHIVNQFH-XJZYBRFWSA-N	C27H48O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Cholesterols and derivatives	204.4559965
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane|C05454	441.3350458	-1	[M+Na-2H]-	RIVQQZVHIVNQFH-XJZYBRFWSA-N	C27H48O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Cholesterols and derivatives	206.6066817
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane|C05454	465.3585458	-1	[M+HCOO]-	RIVQQZVHIVNQFH-XJZYBRFWSA-N	C27H48O3	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Cholesterols and derivatives	209.1271718
7alpha-Hydroxycholest-4-en-3-one|C05455	399.326831	-1	[M-H]-	IOIZWEJGGCZDOL-RQDYSCIWSA-N	C27H44O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C	Cholesterols and derivatives	204.5112526
7alpha-Hydroxycholest-4-en-3-one|C05455	421.308831	-1	[M+Na-2H]-	IOIZWEJGGCZDOL-RQDYSCIWSA-N	C27H44O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C	Cholesterols and derivatives	206.3007804
7alpha-Hydroxycholest-4-en-3-one|C05455	445.332331	-1	[M+HCOO]-	IOIZWEJGGCZDOL-RQDYSCIWSA-N	C27H44O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C	Cholesterols and derivatives	208.4258793
(24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA|C05460	1196.416219	-1	[M-H]-	QVDPWQVOSKJUES-JMOYVIBVSA-N	C48H78N7O20P3S	C[C@H](CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C	Acyl CoAs	266.5969375
(24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA|C05460	1218.398219	-1	[M+Na-2H]-	QVDPWQVOSKJUES-JMOYVIBVSA-N	C48H78N7O20P3S	C[C@H](CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C	Acyl CoAs	271.9408988
(24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA|C05460	1242.421719	-1	[M+HCOO]-	QVDPWQVOSKJUES-JMOYVIBVSA-N	C48H78N7O20P3S	C[C@H](CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C	Acyl CoAs	277.6797016
Taurodeoxycholate|C05463	498.2894595	-1	[M-H]-	AWDRATDZQPNJFN-JCAYPLLTSA-N	C26H45NO6S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Taurinated bile acids and derivatives	209.8025852
Taurodeoxycholate|C05463	520.2714595	-1	[M+Na-2H]-	AWDRATDZQPNJFN-JCAYPLLTSA-N	C26H45NO6S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Taurinated bile acids and derivatives	212.2850276
Taurodeoxycholate|C05463	544.2949595	-1	[M+HCOO]-	AWDRATDZQPNJFN-JCAYPLLTSA-N	C26H45NO6S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Taurinated bile acids and derivatives	215.1610352
Glycodeoxycholate|C05464	448.3068238	-1	[M-H]-	WVULKSPCQVQLCU-BUXLTGKBSA-N	C26H43NO5	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Glycinated bile acids and derivatives	205.1649648
Glycodeoxycholate|C05464	470.2888238	-1	[M+Na-2H]-	WVULKSPCQVQLCU-BUXLTGKBSA-N	C26H43NO5	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Glycinated bile acids and derivatives	207.1608638
Glycodeoxycholate|C05464	494.3123238	-1	[M+HCOO]-	WVULKSPCQVQLCU-BUXLTGKBSA-N	C26H43NO5	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Glycinated bile acids and derivatives	209.5084621
Taurochenodeoxycholate|C05465	498.2894595	-1	[M-H]-	BHTRKEVKTKCXOH-BJLOMENOSA-N	C26H45NO6S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Taurinated bile acids and derivatives	209.993791
Taurochenodeoxycholate|C05465	520.2714595	-1	[M+Na-2H]-	BHTRKEVKTKCXOH-BJLOMENOSA-N	C26H45NO6S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Taurinated bile acids and derivatives	212.4703917
Taurochenodeoxycholate|C05465	544.2949595	-1	[M+HCOO]-	BHTRKEVKTKCXOH-BJLOMENOSA-N	C26H45NO6S	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Taurinated bile acids and derivatives	215.3400757
Glycochenodeoxycholate|C05466	448.3068238	-1	[M-H]-	GHCZAUBVMUEKKP-GYPHWSFCSA-N	C26H43NO5	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Glycinated bile acids and derivatives	205.3254656
Glycochenodeoxycholate|C05466	470.2888238	-1	[M+Na-2H]-	GHCZAUBVMUEKKP-GYPHWSFCSA-N	C26H43NO5	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Glycinated bile acids and derivatives	207.316098
Glycochenodeoxycholate|C05466	494.3123238	-1	[M+HCOO]-	GHCZAUBVMUEKKP-GYPHWSFCSA-N	C26H43NO5	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Glycinated bile acids and derivatives	209.6579826
5beta-Cyprinolsulfate|C05468	531.2996899	-1	[M-H]-	KAOLEMQCYWHOJQ-YCCSZJEMSA-N	C27H48O8S	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C	Tetrahydroxy bile acids, alcohols and derivatives	218.1297886
5beta-Cyprinolsulfate|C05468	553.2816899	-1	[M+Na-2H]-	KAOLEMQCYWHOJQ-YCCSZJEMSA-N	C27H48O8S	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C	Tetrahydroxy bile acids, alcohols and derivatives	221.0945139
5beta-Cyprinolsulfate|C05468	577.3051899	-1	[M+HCOO]-	KAOLEMQCYWHOJQ-YCCSZJEMSA-N	C27H48O8S	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C	Tetrahydroxy bile acids, alcohols and derivatives	224.4970614
Tetrahydrocortisone|C05470	363.2176744	-1	[M-H]-	SYGWGHVTLUBCEM-ZIZPXRJBSA-N	C21H32O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	192.9840842
Tetrahydrocortisone|C05470	385.1996744	-1	[M+Na-2H]-	SYGWGHVTLUBCEM-ZIZPXRJBSA-N	C21H32O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	193.5013068
Tetrahydrocortisone|C05470	409.2231744	-1	[M+HCOO]-	SYGWGHVTLUBCEM-ZIZPXRJBSA-N	C21H32O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	194.220535
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione|C05471	363.2176744	-1	[M-H]-	ACSFOIGNUQUIGE-AIPUTVCKSA-N	C21H32O5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	192.7670868
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione|C05471	385.1996744	-1	[M+Na-2H]-	ACSFOIGNUQUIGE-AIPUTVCKSA-N	C21H32O5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	193.3055918
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione|C05471	409.2231744	-1	[M+HCOO]-	ACSFOIGNUQUIGE-AIPUTVCKSA-N	C21H32O5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	194.0480124
Urocortisol|C05472	365.2333245	-1	[M-H]-	AODPIQQILQLWGS-GXBDJPPSSA-N	C21H34O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O	21-hydroxysteroids	193.2653192
Urocortisol|C05472	387.2153245	-1	[M+Na-2H]-	AODPIQQILQLWGS-GXBDJPPSSA-N	C21H34O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O	21-hydroxysteroids	193.8760813
Urocortisol|C05472	411.2388245	-1	[M+HCOO]-	AODPIQQILQLWGS-GXBDJPPSSA-N	C21H34O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O	21-hydroxysteroids	194.6985267
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al|C05473	361.2020243	-1	[M-H]-	IIBOWSHDTFRYKU-HLQMJBJHSA-N	C21H30O5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O	21-hydroxysteroids	191.9137542
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al|C05473	383.1840243	-1	[M+Na-2H]-	IIBOWSHDTFRYKU-HLQMJBJHSA-N	C21H30O5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O	21-hydroxysteroids	192.2750625
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al|C05473	407.2075243	-1	[M+HCOO]-	IIBOWSHDTFRYKU-HLQMJBJHSA-N	C21H30O5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O	21-hydroxysteroids	192.822961
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al|C05474	363.2176744	-1	[M-H]-	YWTDWORQGPLRLL-RXKIGOLRSA-N	C21H32O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O)O	21-hydroxysteroids	192.4846299
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al|C05474	385.1996744	-1	[M+Na-2H]-	YWTDWORQGPLRLL-RXKIGOLRSA-N	C21H32O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O)O	21-hydroxysteroids	192.9126028
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al|C05474	409.2231744	-1	[M+HCOO]-	YWTDWORQGPLRLL-RXKIGOLRSA-N	C21H32O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O)O	21-hydroxysteroids	193.53445
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione|C05475	347.2227598	-1	[M-H]-	CTTOFMJLOGMZRN-BBWLNIHDSA-N	C21H32O4	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	21-hydroxysteroids	190.2859597
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione|C05475	369.2047598	-1	[M+Na-2H]-	CTTOFMJLOGMZRN-BBWLNIHDSA-N	C21H32O4	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	21-hydroxysteroids	190.7966518
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione|C05475	393.2282598	-1	[M+HCOO]-	CTTOFMJLOGMZRN-BBWLNIHDSA-N	C21H32O4	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	21-hydroxysteroids	191.5071064
Tetrahydrocorticosterone|C05476	349.2384098	-1	[M-H]-	RHQQHZQUAMFINJ-DTDWNVJFSA-N	C21H34O4	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O	21-hydroxysteroids	190.5754899
Tetrahydrocorticosterone|C05476	371.2204098	-1	[M+Na-2H]-	RHQQHZQUAMFINJ-DTDWNVJFSA-N	C21H34O4	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O	21-hydroxysteroids	191.1687986
Tetrahydrocorticosterone|C05476	395.2439098	-1	[M+HCOO]-	RHQQHZQUAMFINJ-DTDWNVJFSA-N	C21H34O4	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O	21-hydroxysteroids	191.9706271
21-Hydroxy-5beta-pregnane-3,11,20-trione|C05477	345.2071097	-1	[M-H]-	ZDUVZJUTJOBJHS-CRQIWHQQSA-N	C21H30O4	C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4C(=O)CO)C	21-hydroxysteroids	190.1270708
21-Hydroxy-5beta-pregnane-3,11,20-trione|C05477	367.1891097	-1	[M+Na-2H]-	ZDUVZJUTJOBJHS-CRQIWHQQSA-N	C21H30O4	C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4C(=O)CO)C	21-hydroxysteroids	190.5407251
21-Hydroxy-5beta-pregnane-3,11,20-trione|C05477	391.2126097	-1	[M+HCOO]-	ZDUVZJUTJOBJHS-CRQIWHQQSA-N	C21H30O4	C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4C(=O)CO)C	21-hydroxysteroids	191.1440673
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione|C05478	347.2227598	-1	[M-H]-	XWYBFXIUISNTQG-LWBRKPSMSA-N	C21H32O4	CC12CC[C@H](CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	21-hydroxysteroids	190.4201128
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione|C05478	369.2047598	-1	[M+Na-2H]-	XWYBFXIUISNTQG-LWBRKPSMSA-N	C21H32O4	CC12CC[C@H](CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	21-hydroxysteroids	190.9178186
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione|C05478	393.2282598	-1	[M+HCOO]-	XWYBFXIUISNTQG-LWBRKPSMSA-N	C21H32O4	CC12CC[C@H](CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	21-hydroxysteroids	191.6141122
Pregnanolone|C05480	317.2485806	-1	[M-H]-	AURFZBICLPNKBZ-YZRLXODZSA-N	C21H34O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	187.1914995
Pregnanolone|C05480	339.2305806	-1	[M+Na-2H]-	AURFZBICLPNKBZ-YZRLXODZSA-N	C21H34O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	187.7224987
Pregnanolone|C05480	363.2540806	-1	[M+HCOO]-	AURFZBICLPNKBZ-YZRLXODZSA-N	C21H34O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	188.4518605
Cortolone|C05481	365.2333245	-1	[M-H]-	JXCOSKURGJMQSG-AZQJGLEESA-N	C21H34O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O	21-hydroxysteroids	193.1823174
Cortolone|C05481	387.2153245	-1	[M+Na-2H]-	JXCOSKURGJMQSG-AZQJGLEESA-N	C21H34O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O	21-hydroxysteroids	193.8008682
Cortolone|C05481	411.2388245	-1	[M+HCOO]-	JXCOSKURGJMQSG-AZQJGLEESA-N	C21H34O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O	21-hydroxysteroids	194.6318022
Cortol|C05482	367.2489745	-1	[M-H]-	FFPUNPBUZDTHJI-XPOJVAQCSA-N	C21H36O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O)O	21-hydroxysteroids	193.4279448
Cortol|C05482	389.2309745	-1	[M+Na-2H]-	FFPUNPBUZDTHJI-XPOJVAQCSA-N	C21H36O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O)O	21-hydroxysteroids	194.1404333
Cortol|C05482	413.2544745	-1	[M+HCOO]-	FFPUNPBUZDTHJI-XPOJVAQCSA-N	C21H36O5	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O)O	21-hydroxysteroids	195.075005
3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one|C05483	349.2384098	-1	[M-H]-	NGYONPIMXAHRCT-ZRQOLJPNSA-N	C21H34O4	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](CO)O)C)O	21-hydroxysteroids	190.6482286
3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one|C05483	371.2204098	-1	[M+Na-2H]-	NGYONPIMXAHRCT-ZRQOLJPNSA-N	C21H34O4	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](CO)O)C)O	21-hydroxysteroids	191.236006
3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one|C05483	395.2439098	-1	[M+HCOO]-	NGYONPIMXAHRCT-ZRQOLJPNSA-N	C21H34O4	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](CO)O)C)O	21-hydroxysteroids	192.0318029
Pregnanediol|C05484	319.2642307	-1	[M-H]-	YWYQTGBBEZQBGO-BERLURQNSA-N	C21H36O2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	187.1136729
Pregnanediol|C05484	341.2462307	-1	[M+Na-2H]-	YWYQTGBBEZQBGO-BERLURQNSA-N	C21H36O2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	187.7433443
Pregnanediol|C05484	365.2697307	-1	[M+HCOO]-	YWYQTGBBEZQBGO-BERLURQNSA-N	C21H36O2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	188.5817146
21-Hydroxypregnenolone|C05485	331.2278451	-1	[M-H]-	MOIQRAOBRXUWGN-JIUSCHCVSA-N	C21H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CCC(C4)O)C	21-hydroxysteroids	188.0673571
21-Hydroxypregnenolone|C05485	353.2098451	-1	[M+Na-2H]-	MOIQRAOBRXUWGN-JIUSCHCVSA-N	C21H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CCC(C4)O)C	21-hydroxysteroids	188.542922
21-Hydroxypregnenolone|C05485	377.2333451	-1	[M+HCOO]-	MOIQRAOBRXUWGN-JIUSCHCVSA-N	C21H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CCC(C4)O)C	21-hydroxysteroids	189.2132965
17alpha,21-Dihydroxypregnenolone|C05487	347.2227598	-1	[M-H]-	JNHJGXQUDOYJAK-IYRCEVNGSA-N	C21H32O4	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	190.3923191
17alpha,21-Dihydroxypregnenolone|C05487	369.2047598	-1	[M+Na-2H]-	JNHJGXQUDOYJAK-IYRCEVNGSA-N	C21H32O4	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	190.9001678
17alpha,21-Dihydroxypregnenolone|C05487	393.2282598	-1	[M+HCOO]-	JNHJGXQUDOYJAK-IYRCEVNGSA-N	C21H32O4	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	191.6075224
11-Deoxycortisol|C05488	345.2071097	-1	[M-H]-	WHBHBVVOGNECLV-OBQKJFGGSA-N	C21H30O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	21-hydroxysteroids	189.9670695
11-Deoxycortisol|C05488	367.1891097	-1	[M+Na-2H]-	WHBHBVVOGNECLV-OBQKJFGGSA-N	C21H30O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	21-hydroxysteroids	190.3967643
11-Deoxycortisol|C05488	391.2126097	-1	[M+HCOO]-	WHBHBVVOGNECLV-OBQKJFGGSA-N	C21H30O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C	21-hydroxysteroids	191.0175963
11beta,17alpha,21-Trihydroxypregnenolone|C05489	363.2176744	-1	[M-H]-	HAFVWTUQBYRPOB-HCMGWXKDSA-N	C21H32O5	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O	21-hydroxysteroids	193.0186468
11beta,17alpha,21-Trihydroxypregnenolone|C05489	385.1996744	-1	[M+Na-2H]-	HAFVWTUQBYRPOB-HCMGWXKDSA-N	C21H32O5	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O	21-hydroxysteroids	193.520931
11beta,17alpha,21-Trihydroxypregnenolone|C05489	409.2231744	-1	[M+HCOO]-	HAFVWTUQBYRPOB-HCMGWXKDSA-N	C21H32O5	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O	21-hydroxysteroids	194.2238645
11-Dehydrocorticosterone|C05490	343.1914596	-1	[M-H]-	FUFLCEKSBBHCMO-UHFFFAOYSA-N	C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	21-hydroxysteroids	189.6478925
11-Dehydrocorticosterone|C05490	365.1734596	-1	[M+Na-2H]-	FUFLCEKSBBHCMO-UHFFFAOYSA-N	C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	21-hydroxysteroids	189.9668919
11-Dehydrocorticosterone|C05490	389.1969596	-1	[M+HCOO]-	FUFLCEKSBBHCMO-UHFFFAOYSA-N	C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	21-hydroxysteroids	190.4656853
21-Deoxycortisol|C05497	345.2071097	-1	[M-H]-	LCZBQMKVFQNSJR-UJPCIWJBSA-N	C21H30O4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	190.7947396
21-Deoxycortisol|C05497	367.1891097	-1	[M+Na-2H]-	LCZBQMKVFQNSJR-UJPCIWJBSA-N	C21H30O4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	191.2179354
21-Deoxycortisol|C05497	391.2126097	-1	[M+HCOO]-	LCZBQMKVFQNSJR-UJPCIWJBSA-N	C21H30O4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	191.830696
17alpha,20alpha-Dihydroxycholesterol|C05499	417.3373957	-1	[M-H]-	PRZXKPDANWDCNC-LUWBJXLVSA-N	C27H46O3	CC(C)CCC[C@@](C)([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O	Cholesterols and derivatives	205.5126304
17alpha,20alpha-Dihydroxycholesterol|C05499	439.3193957	-1	[M+Na-2H]-	PRZXKPDANWDCNC-LUWBJXLVSA-N	C27H46O3	CC(C)CCC[C@@](C)([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O	Cholesterols and derivatives	207.5787419
17alpha,20alpha-Dihydroxycholesterol|C05499	463.3428957	-1	[M+HCOO]-	PRZXKPDANWDCNC-LUWBJXLVSA-N	C27H46O3	CC(C)CCC[C@@](C)([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O	Cholesterols and derivatives	210.0062922
20alpha-Hydroxycholesterol|C05500	401.3424811	-1	[M-H]-	MCKLJFJEQRYRQT-APGJSSKUSA-N	C27H46O2	CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O	Cholesterols and derivatives	203.8411102
20alpha-Hydroxycholesterol|C05500	423.3244811	-1	[M+Na-2H]-	MCKLJFJEQRYRQT-APGJSSKUSA-N	C27H46O2	CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O	Cholesterols and derivatives	205.7764412
20alpha-Hydroxycholesterol|C05500	447.3479811	-1	[M+HCOO]-	MCKLJFJEQRYRQT-APGJSSKUSA-N	C27H46O2	CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O	Cholesterols and derivatives	208.0614042
20alpha,22beta-Dihydroxycholesterol|C05501	417.3373957	-1	[M-H]-	ISBSSBGEYIBVTO-TYKWNDPBSA-N	C27H46O3	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O	Trihydroxy bile acids, alcohols and derivatives	205.3515356
20alpha,22beta-Dihydroxycholesterol|C05501	439.3193957	-1	[M+Na-2H]-	ISBSSBGEYIBVTO-TYKWNDPBSA-N	C27H46O3	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O	Trihydroxy bile acids, alcohols and derivatives	207.4087136
20alpha,22beta-Dihydroxycholesterol|C05501	463.3428957	-1	[M+HCOO]-	ISBSSBGEYIBVTO-TYKWNDPBSA-N	C27H46O3	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O	Trihydroxy bile acids, alcohols and derivatives	209.8265284
22(R)-Hydroxycholesterol|C05502	401.3424811	-1	[M-H]-	RZPAXNJLEKLXNO-GFKLAVDKSA-N	C27H46O2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O	Dihydroxy bile acids, alcohols and derivatives	203.3679842
22(R)-Hydroxycholesterol|C05502	423.3244811	-1	[M+Na-2H]-	RZPAXNJLEKLXNO-GFKLAVDKSA-N	C27H46O2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O	Dihydroxy bile acids, alcohols and derivatives	205.3043318
22(R)-Hydroxycholesterol|C05502	447.3479811	-1	[M+HCOO]-	RZPAXNJLEKLXNO-GFKLAVDKSA-N	C27H46O2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O	Dihydroxy bile acids, alcohols and derivatives	207.5903454
16-Glucuronide-estriol|C05504	463.1973329	-1	[M-H]-	FQYGGFDZJFIDPU-JRSYHJKYSA-N	C24H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	Steroidal glycosides	201.9370277
16-Glucuronide-estriol|C05504	485.1793329	-1	[M+Na-2H]-	FQYGGFDZJFIDPU-JRSYHJKYSA-N	C24H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	Steroidal glycosides	202.89556
16-Glucuronide-estriol|C05504	509.2028329	-1	[M+HCOO]-	FQYGGFDZJFIDPU-JRSYHJKYSA-N	C24H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	Steroidal glycosides	204.1007046
Deoxyinosine|C05512	251.078555	-1	[M-H]-	VGONTNSXDCQUGY-RRKCRQDMSA-N	C10H12N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O	Purine 2'-deoxyribonucleosides	156.3090384
Deoxyinosine|C05512	273.060555	-1	[M+Na-2H]-	VGONTNSXDCQUGY-RRKCRQDMSA-N	C10H12N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O	Purine 2'-deoxyribonucleosides	155.8614451
Deoxyinosine|C05512	297.084055	-1	[M+HCOO]-	VGONTNSXDCQUGY-RRKCRQDMSA-N	C10H12N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O	Purine 2'-deoxyribonucleosides	155.4756677
Urate-3-ribonucleoside|C05513	299.0632988	-1	[M-H]-	MFGPUMDDJCTHOI-UMMCILCDSA-N	C10H12N4O7	C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC2=O)NC(=O)N3)O)O)O	Xanthines	162.7572633
Urate-3-ribonucleoside|C05513	321.0452988	-1	[M+Na-2H]-	MFGPUMDDJCTHOI-UMMCILCDSA-N	C10H12N4O7	C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC2=O)NC(=O)N3)O)O)O	Xanthines	162.1938634
Urate-3-ribonucleoside|C05513	345.0687988	-1	[M+HCOO]-	MFGPUMDDJCTHOI-UMMCILCDSA-N	C10H12N4O7	C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC2=O)NC(=O)N3)O)O)O	Xanthines	161.6915274
5-Ureido-4-imidazole carboxylate|C05515	169.0366901	-1	[M-H]-	PQSKWIHIUOGLHX-UHFFFAOYSA-N	C5H6N4O3	C1=NC(=C(N1)C(=O)O)NC(=O)N	Carbonylimidazoles	130.2014063
5-Ureido-4-imidazole carboxylate|C05515	191.0186901	-1	[M+Na-2H]-	PQSKWIHIUOGLHX-UHFFFAOYSA-N	C5H6N4O3	C1=NC(=C(N1)C(=O)O)NC(=O)N	Carbonylimidazoles	131.2658392
5-Ureido-4-imidazole carboxylate|C05515	215.0421901	-1	[M+HCOO]-	PQSKWIHIUOGLHX-UHFFFAOYSA-N	C5H6N4O3	C1=NC(=C(N1)C(=O)O)NC(=O)N	Carbonylimidazoles	132.4930956
5-Amino-4-imidazole carboxylate|C05516	126.0308764	-1	[M-H]-	PWCLNQLPYQVWAB-UHFFFAOYSA-N	C4H5N3O2	C1=NC(=C(N1)C(=O)O)N	Carbonylimidazoles	119.5174326
5-Amino-4-imidazole carboxylate|C05516	148.0128764	-1	[M+Na-2H]-	PWCLNQLPYQVWAB-UHFFFAOYSA-N	C4H5N3O2	C1=NC(=C(N1)C(=O)O)N	Carbonylimidazoles	121.6267824
5-Amino-4-imidazole carboxylate|C05516	172.0363764	-1	[M+HCOO]-	PWCLNQLPYQVWAB-UHFFFAOYSA-N	C4H5N3O2	C1=NC(=C(N1)C(=O)O)N	Carbonylimidazoles	123.980015
2-Amino-3-oxoadipate|C05520	174.0407725	-1	[M-H]-	HXWZRYKURKEOSO-UHFFFAOYSA-N	C6H9NO5	C(CC(=O)O)C(=O)C(C(=O)O)N	Alpha amino acids	132.0602028
2-Amino-3-oxoadipate|C05520	196.0227725	-1	[M+Na-2H]-	HXWZRYKURKEOSO-UHFFFAOYSA-N	C6H9NO5	C(CC(=O)O)C(=O)C(C(=O)O)N	Alpha amino acids	133.4820582
2-Amino-3-oxoadipate|C05520	220.0462725	-1	[M+HCOO]-	HXWZRYKURKEOSO-UHFFFAOYSA-N	C6H9NO5	C(CC(=O)O)C(=O)C(C(=O)O)N	Alpha amino acids	135.1091023
S-Glutathionyl-L-cysteine|C05526	425.0806058	-1	[M-H]-	BNRXZEPOHPEEAS-FXQIFTODSA-N	C13H22N4O8S2	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	185.0442742
S-Glutathionyl-L-cysteine|C05526	447.0626058	-1	[M+Na-2H]-	BNRXZEPOHPEEAS-FXQIFTODSA-N	C13H22N4O8S2	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	185.5588689
S-Glutathionyl-L-cysteine|C05526	471.0861058	-1	[M+HCOO]-	BNRXZEPOHPEEAS-FXQIFTODSA-N	C13H22N4O8S2	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	186.2590928
3-Sulfinylpyruvate|C05527	150.9706443	-1	[M-H]-	JXYLQEMXCAAMOL-UHFFFAOYSA-N	C3H4O5S	C(C(=O)C(=O)O)S(=O)O	Alpha-keto acids and derivatives	124.8965005
3-Sulfinylpyruvate|C05527	172.9526443	-1	[M+Na-2H]-	JXYLQEMXCAAMOL-UHFFFAOYSA-N	C3H4O5S	C(C(=O)C(=O)O)S(=O)O	Alpha-keto acids and derivatives	127.5129563
3-Sulfinylpyruvate|C05527	196.9761443	-1	[M+HCOO]-	JXYLQEMXCAAMOL-UHFFFAOYSA-N	C3H4O5S	C(C(=O)C(=O)O)S(=O)O	Alpha-keto acids and derivatives	130.4194868
3-Sulfopyruvate|C05528	166.9655589	-1	[M-H]-	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	C3H4O6S	C(C(=O)C(=O)O)S(=O)(=O)O	Alpha-keto acids and derivatives	125.162178
3-Sulfopyruvate|C05528	188.9475589	-1	[M+Na-2H]-	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	C3H4O6S	C(C(=O)C(=O)O)S(=O)(=O)O	Alpha-keto acids and derivatives	127.3366862
3-Sulfopyruvate|C05528	212.9710589	-1	[M+HCOO]-	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	C3H4O6S	C(C(=O)C(=O)O)S(=O)(=O)O	Alpha-keto acids and derivatives	129.7644103
Oxaloglutarate|C05533	203.0197027	-1	[M-H]-	PYOHERBGXSPHQI-UHFFFAOYSA-N	C7H8O7	C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	137.2049657
Oxaloglutarate|C05533	225.0017027	-1	[M+Na-2H]-	PYOHERBGXSPHQI-UHFFFAOYSA-N	C7H8O7	C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	138.1011574
Oxaloglutarate|C05533	249.0252027	-1	[M+HCOO]-	PYOHERBGXSPHQI-UHFFFAOYSA-N	C7H8O7	C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	139.1616692
N-Acetyl-L-2-amino-6-oxopimelate|C05539	230.0669872	-1	[M-H]-	RVHKMLVNOXVQRH-LURJTMIESA-N	C9H13NO6	CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O	N-acyl-L-alpha-amino acids	148.2685999
N-Acetyl-L-2-amino-6-oxopimelate|C05539	252.0489872	-1	[M+Na-2H]-	RVHKMLVNOXVQRH-LURJTMIESA-N	C9H13NO6	CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O	N-acyl-L-alpha-amino acids	148.8958411
N-Acetyl-L-2-amino-6-oxopimelate|C05539	276.0724872	-1	[M+HCOO]-	RVHKMLVNOXVQRH-LURJTMIESA-N	C9H13NO6	CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O	N-acyl-L-alpha-amino acids	149.6795257
6-Acetamido-2-oxohexanoate|C05548	186.077158	-1	[M-H]-	NGCXIFFZXAZRAF-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	140.9865061
6-Acetamido-2-oxohexanoate|C05548	208.059158	-1	[M+Na-2H]-	NGCXIFFZXAZRAF-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	142.2836816
6-Acetamido-2-oxohexanoate|C05548	232.082658	-1	[M+HCOO]-	NGCXIFFZXAZRAF-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	143.7852421
Penicillin G|C05551	333.0914282	-1	[M-H]-	JGSARLDLIJGVTE-MBNYWOFBSA-N	C16H18N2O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	Dipeptides	177.275091
Penicillin G|C05551	355.0734282	-1	[M+Na-2H]-	JGSARLDLIJGVTE-MBNYWOFBSA-N	C16H18N2O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	Dipeptides	177.1984728
Penicillin G|C05551	379.0969282	-1	[M+HCOO]-	JGSARLDLIJGVTE-MBNYWOFBSA-N	C16H18N2O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	Dipeptides	177.2446098
Biocytin|C05552	371.1758266	-1	[M-H]-	BAQMYDQNMFBZNA-ATWGWHJKSA-N	C16H28N4O4S	C1C2C([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2	Biotin and derivatives	187.7896033
Biocytin|C05552	393.1578266	-1	[M+Na-2H]-	BAQMYDQNMFBZNA-ATWGWHJKSA-N	C16H28N4O4S	C1C2C([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2	Biotin and derivatives	188.2158435
Biocytin|C05552	417.1813266	-1	[M+HCOO]-	BAQMYDQNMFBZNA-ATWGWHJKSA-N	C16H28N4O4S	C1C2C([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2	Biotin and derivatives	188.8320539
Aerobactin|C05554	563.2205875	-1	[M-H]-	KDHHWXGBNUCREU-HOTGVXAUSA-N	C22H36N4O13	CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O	N-acyl-alpha amino acids	221.4392505
Aerobactin|C05554	585.2025875	-1	[M+Na-2H]-	KDHHWXGBNUCREU-HOTGVXAUSA-N	C22H36N4O13	CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O	N-acyl-alpha amino acids	222.5200106
Aerobactin|C05554	609.2260875	-1	[M+HCOO]-	KDHHWXGBNUCREU-HOTGVXAUSA-N	C22H36N4O13	CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O	N-acyl-alpha amino acids	223.8620622
delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine|C05556	362.1391067	-1	[M-H]-	BYEIJZFKOAXBBV-PGIIIRCOSA-N	C14H25N3O6S	CC(C)[C@H](C(=O)O)NC(=O)C(CS)NC(=O)CCC[C@@H](C(=O)O)N	Dipeptides	182.4362197
delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine|C05556	384.1211067	-1	[M+Na-2H]-	BYEIJZFKOAXBBV-PGIIIRCOSA-N	C14H25N3O6S	CC(C)[C@H](C(=O)O)NC(=O)C(CS)NC(=O)CCC[C@@H](C(=O)O)N	Dipeptides	183.2350636
delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine|C05556	408.1446067	-1	[M+HCOO]-	BYEIJZFKOAXBBV-PGIIIRCOSA-N	C14H25N3O6S	CC(C)[C@H](C(=O)O)NC(=O)C(CS)NC(=O)CCC[C@@H](C(=O)O)N	Dipeptides	184.2416603
Isopenicillin N|C05557	358.1078066	-1	[M-H]-	MIFYHUACUWQUKT-GTQWGBSQSA-N	C14H21N3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C	Dipeptides	180.5203051
Isopenicillin N|C05557	380.0898066	-1	[M+Na-2H]-	MIFYHUACUWQUKT-GTQWGBSQSA-N	C14H21N3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C	Dipeptides	180.7314218
Isopenicillin N|C05557	404.1133066	-1	[M+HCOO]-	MIFYHUACUWQUKT-GTQWGBSQSA-N	C14H21N3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C	Dipeptides	181.0962249
L-2-Aminoadipate adenylate|C05560	489.1140278	-1	[M-H]-	POJWEBKSMOTPNS-SBZSCLMQSA-N	C16H23N6O10P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCC[C@@H](C(=O)O)N)O)O	5'-acylphosphoadenosines	200.8611611
L-2-Aminoadipate adenylate|C05560	511.0960278	-1	[M+Na-2H]-	POJWEBKSMOTPNS-SBZSCLMQSA-N	C16H23N6O10P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCC[C@@H](C(=O)O)N)O)O	5'-acylphosphoadenosines	201.3308865
L-2-Aminoadipate adenylate|C05560	535.1195278	-1	[M+HCOO]-	POJWEBKSMOTPNS-SBZSCLMQSA-N	C16H23N6O10P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCC[C@@H](C(=O)O)N)O)O	5'-acylphosphoadenosines	201.995262
1H-Imidazole-4-methanol|C05562	97.04071286	-1	[M-H]-	QDYTUZCWBJRHKK-UHFFFAOYSA-N	C4H6N2O	C1=C(NC=N1)CO	Imidazoles	117.8485844
1H-Imidazole-4-methanol|C05562	119.0227129	-1	[M+Na-2H]-	QDYTUZCWBJRHKK-UHFFFAOYSA-N	C4H6N2O	C1=C(NC=N1)CO	Imidazoles	120.9904274
1H-Imidazole-4-methanol|C05562	143.0462129	-1	[M+HCOO]-	QDYTUZCWBJRHKK-UHFFFAOYSA-N	C4H6N2O	C1=C(NC=N1)CO	Imidazoles	124.464137
Hydantoin-5-propionate|C05565	171.0411068	-1	[M-H]-	VWFWNXQAMGDPGG-UHFFFAOYSA-N	C6H8N2O4	C(CC(=O)O)C1C(=O)NC(=O)N1	Hydantoins	132.5900652
Hydantoin-5-propionate|C05565	193.0231068	-1	[M+Na-2H]-	VWFWNXQAMGDPGG-UHFFFAOYSA-N	C6H8N2O4	C(CC(=O)O)C1C(=O)NC(=O)N1	Hydantoins	133.5937096
Hydantoin-5-propionate|C05565	217.0466068	-1	[M+HCOO]-	VWFWNXQAMGDPGG-UHFFFAOYSA-N	C6H8N2O4	C(CC(=O)O)C1C(=O)NC(=O)N1	Hydantoins	134.762704
Ergothioneine|C05570	229.0890229	-1	[M-H]-	SSISHJJTAXXQAX-ZETCQYMHSA-O	C9H16N3O2S	C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O	Histidine and derivatives	158.8842114
Ergothioneine|C05570	251.0710229	-1	[M+Na-2H]-	SSISHJJTAXXQAX-ZETCQYMHSA-O	C9H16N3O2S	C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O	Histidine and derivatives	159.8911514
Ergothioneine|C05570	275.0945229	-1	[M+HCOO]-	SSISHJJTAXXQAX-ZETCQYMHSA-O	C9H16N3O2S	C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O	Histidine and derivatives	161.0613763
Thiourocanic acid|C05571	169.0076985	-1	[M-H]-	ZBKFFCZXHBPGFK-OWOJBTEDSA-N	C6H6N2O2S	C1=C(NC(=S)N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	131.0655329
Thiourocanic acid|C05571	190.9896985	-1	[M+Na-2H]-	ZBKFFCZXHBPGFK-OWOJBTEDSA-N	C6H6N2O2S	C1=C(NC(=S)N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	132.3976164
Thiourocanic acid|C05571	215.0131985	-1	[M+HCOO]-	ZBKFFCZXHBPGFK-OWOJBTEDSA-N	C6H6N2O2S	C1=C(NC(=S)N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	133.921804
4-Oxoglutaramate|C05572	144.0302078	-1	[M-H]-	UGKYJAWJZICPEX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)O)C(=O)C(=O)N	Gamma-keto acids and derivatives	126.1556437
4-Oxoglutaramate|C05572	166.0122078	-1	[M+Na-2H]-	UGKYJAWJZICPEX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)O)C(=O)C(=O)N	Gamma-keto acids and derivatives	128.3031749
4-Oxoglutaramate|C05572	190.0357078	-1	[M+HCOO]-	UGKYJAWJZICPEX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)O)C(=O)C(=O)N	Gamma-keto acids and derivatives	130.7090744
3-Aminopentanedioate|C05574	146.0458578	-1	[M-H]-	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	C5H9NO4	C(C(CC(=O)O)N)C(=O)O	Amino fatty acids	127.4196722
3-Aminopentanedioate|C05574	168.0278578	-1	[M+Na-2H]-	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	C5H9NO4	C(C(CC(=O)O)N)C(=O)O	Amino fatty acids	129.6193961
3-Aminopentanedioate|C05574	192.0513578	-1	[M+HCOO]-	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	C5H9NO4	C(C(CC(=O)O)N)C(=O)O	Amino fatty acids	132.0838177
Hercynine|C05575	197.1169519	-1	[M-H]-	GPPYTCRVKHULJH-QMMMGPOBSA-O	C9H16N3O2	C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	152.8908804
Hercynine|C05575	219.0989519	-1	[M+Na-2H]-	GPPYTCRVKHULJH-QMMMGPOBSA-O	C9H16N3O2	C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	153.8732846
Hercynine|C05575	243.1224519	-1	[M+HCOO]-	GPPYTCRVKHULJH-QMMMGPOBSA-O	C9H16N3O2	C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	155.0121678
3,4-Dihydroxyphenylethyleneglycol|C05576	169.0506089	-1	[M-H]-	MTVWFVDWRVYDOR-UHFFFAOYSA-N	C8H10O4	C1=CC(=C(C=C1C(CO)O)O)O	Catechols	134.1648641
3,4-Dihydroxyphenylethyleneglycol|C05576	191.0326089	-1	[M+Na-2H]-	MTVWFVDWRVYDOR-UHFFFAOYSA-N	C8H10O4	C1=CC(=C(C=C1C(CO)O)O)O	Catechols	135.2559323
3,4-Dihydroxyphenylethyleneglycol|C05576	215.0561089	-1	[M+HCOO]-	MTVWFVDWRVYDOR-UHFFFAOYSA-N	C8H10O4	C1=CC(=C(C=C1C(CO)O)O)O	Catechols	136.5243707
3,4-Dihydroxymandelaldehyde|C05577	167.0349588	-1	[M-H]-	YUGMCLJIWGEKCK-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1C(C=O)O)O)O	Phenylacetaldehydes	132.6310459
3,4-Dihydroxymandelaldehyde|C05577	189.0169588	-1	[M+Na-2H]-	YUGMCLJIWGEKCK-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1C(C=O)O)O)O	Phenylacetaldehydes	133.649922
3,4-Dihydroxymandelaldehyde|C05577	213.0404588	-1	[M+HCOO]-	YUGMCLJIWGEKCK-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1C(C=O)O)O)O	Phenylacetaldehydes	134.8378119
5,6-Dihydroxyindole|C05578	148.0403785	-1	[M-H]-	SGNZYJXNUURYCH-UHFFFAOYSA-N	C8H7NO2	C1=CNC2=CC(=C(C=C21)O)O	Hydroxyindoles	126.4576582
5,6-Dihydroxyindole|C05578	170.0223785	-1	[M+Na-2H]-	SGNZYJXNUURYCH-UHFFFAOYSA-N	C8H7NO2	C1=CNC2=CC(=C(C=C21)O)O	Hydroxyindoles	127.2613876
5,6-Dihydroxyindole|C05578	194.0458785	-1	[M+HCOO]-	SGNZYJXNUURYCH-UHFFFAOYSA-N	C8H7NO2	C1=CNC2=CC(=C(C=C21)O)O	Hydroxyindoles	128.2082031
Indole-5,6-quinone|C05579	146.0247284	-1	[M-H]-	IGGVVGHJSQSLFO-UHFFFAOYSA-N	C8H5NO2	C1=CNC2=CC(=O)C(=O)C=C21	Indoles and derivatives	126.5596281
Indole-5,6-quinone|C05579	168.0067284	-1	[M+Na-2H]-	IGGVVGHJSQSLFO-UHFFFAOYSA-N	C8H5NO2	C1=CNC2=CC(=O)C(=O)C=C21	Indoles and derivatives	127.3562545
Indole-5,6-quinone|C05579	192.0302284	-1	[M+HCOO]-	IGGVVGHJSQSLFO-UHFFFAOYSA-N	C8H5NO2	C1=CNC2=CC(=O)C(=O)C=C21	Indoles and derivatives	128.2940511
3,4-Dihydroxymandelate|C05580	183.0298734	-1	[M-H]-	RGHMISIYKIHAJW-UHFFFAOYSA-N	C8H8O5	C1=CC(=C(C=C1C(C(=O)O)O)O)O	Catechols	135.0396027
3,4-Dihydroxymandelate|C05580	205.0118734	-1	[M+Na-2H]-	RGHMISIYKIHAJW-UHFFFAOYSA-N	C8H8O5	C1=CC(=C(C=C1C(C(=O)O)O)O)O	Catechols	135.8112422
3,4-Dihydroxymandelate|C05580	229.0353734	-1	[M+HCOO]-	RGHMISIYKIHAJW-UHFFFAOYSA-N	C8H8O5	C1=CC(=C(C=C1C(C(=O)O)O)O)O	Catechols	136.7330671
3-Methoxy-4-hydroxyphenylacetaldehyde|C05581	165.0556943	-1	[M-H]-	GOQGGGANVKPMNH-UHFFFAOYSA-N	C9H10O3	COC1=C(C=CC(=C1)CC=O)O	Methoxyphenols	134.4341525
3-Methoxy-4-hydroxyphenylacetaldehyde|C05581	187.0376943	-1	[M+Na-2H]-	GOQGGGANVKPMNH-UHFFFAOYSA-N	C9H10O3	COC1=C(C=CC(=C1)CC=O)O	Methoxyphenols	135.5169903
3-Methoxy-4-hydroxyphenylacetaldehyde|C05581	211.0611943	-1	[M+HCOO]-	GOQGGGANVKPMNH-UHFFFAOYSA-N	C9H10O3	COC1=C(C=CC(=C1)CC=O)O	Methoxyphenols	136.7768528
Homovanillate|C05582	181.0506089	-1	[M-H]-	QRMZSPFSDQBLIX-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)CC(=O)O)O	Methoxyphenols	137.0702181
Homovanillate|C05582	203.0326089	-1	[M+Na-2H]-	QRMZSPFSDQBLIX-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)CC(=O)O)O	Methoxyphenols	137.9114789
Homovanillate|C05582	227.0561089	-1	[M+HCOO]-	QRMZSPFSDQBLIX-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)CC(=O)O)O	Methoxyphenols	138.9113876
3-Methoxy-4-hydroxyphenylglycolaldehyde|C05583	181.0506089	-1	[M-H]-	VISAJVAPYPFKCL-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)C(C=O)O)O	Methoxyphenols	137.3363694
3-Methoxy-4-hydroxyphenylglycolaldehyde|C05583	203.0326089	-1	[M+Na-2H]-	VISAJVAPYPFKCL-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)C(C=O)O)O	Methoxyphenols	138.2038035
3-Methoxy-4-hydroxyphenylglycolaldehyde|C05583	227.0561089	-1	[M+HCOO]-	VISAJVAPYPFKCL-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)C(C=O)O)O	Methoxyphenols	139.2323207
3-Methoxy-4-hydroxymandelate|C05584	197.0455235	-1	[M-H]-	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	Methoxyphenols	139.8955774
3-Methoxy-4-hydroxymandelate|C05584	219.0275235	-1	[M+Na-2H]-	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	Methoxyphenols	140.5528364
3-Methoxy-4-hydroxymandelate|C05584	243.0510235	-1	[M+HCOO]-	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	Methoxyphenols	141.3556556
Gentisate aldehyde|C05585	137.0243941	-1	[M-H]-	CLFRCXCBWIQVRN-UHFFFAOYSA-N	C7H6O3	C1=CC(=C(C=C1O)C=O)O	Hydroxybenzaldehydes	123.2237996
Gentisate aldehyde|C05585	159.0063941	-1	[M+Na-2H]-	CLFRCXCBWIQVRN-UHFFFAOYSA-N	C7H6O3	C1=CC(=C(C=C1O)C=O)O	Hydroxybenzaldehydes	124.8348304
Gentisate aldehyde|C05585	183.0298941	-1	[M+HCOO]-	CLFRCXCBWIQVRN-UHFFFAOYSA-N	C7H6O3	C1=CC(=C(C=C1O)C=O)O	Hydroxybenzaldehydes	126.6546716
3-Methoxytyramine|C05587	166.0873288	-1	[M-H]-	DIVQKHQLANKJQO-UHFFFAOYSA-N	C9H13NO2	COC1=C(C=CC(=C1)CCN)O	Methoxyphenols	136.9965264
3-Methoxytyramine|C05587	188.0693288	-1	[M+Na-2H]-	DIVQKHQLANKJQO-UHFFFAOYSA-N	C9H13NO2	COC1=C(C=CC(=C1)CCN)O	Methoxyphenols	138.2020251
3-Methoxytyramine|C05587	212.0928288	-1	[M+HCOO]-	DIVQKHQLANKJQO-UHFFFAOYSA-N	C9H13NO2	COC1=C(C=CC(=C1)CCN)O	Methoxyphenols	139.5984529
L-Metanephrine|C05588	196.0978935	-1	[M-H]-	JWJCTZKFYGDABJ-VIFPVBQESA-N	C10H15NO3	CNC[C@@H](C1=CC(=C(C=C1)O)OC)O	Methoxyphenols	145.2993405
L-Metanephrine|C05588	218.0798935	-1	[M+Na-2H]-	JWJCTZKFYGDABJ-VIFPVBQESA-N	C10H15NO3	CNC[C@@H](C1=CC(=C(C=C1)O)OC)O	Methoxyphenols	146.1796825
L-Metanephrine|C05588	242.1033935	-1	[M+HCOO]-	JWJCTZKFYGDABJ-VIFPVBQESA-N	C10H15NO3	CNC[C@@H](C1=CC(=C(C=C1)O)OC)O	Methoxyphenols	147.2319491
L-Normetanephrine|C05589	182.0822434	-1	[M-H]-	YNYAYWLBAHXHLL-QMMMGPOBSA-N	C9H13NO3	COC1=C(C=CC(=C1)[C@H](CN)O)O	Methoxyphenols	139.6488574
L-Normetanephrine|C05589	204.0642434	-1	[M+Na-2H]-	YNYAYWLBAHXHLL-QMMMGPOBSA-N	C9H13NO3	COC1=C(C=CC(=C1)[C@H](CN)O)O	Methoxyphenols	140.6359626
L-Normetanephrine|C05589	228.0877434	-1	[M+HCOO]-	YNYAYWLBAHXHLL-QMMMGPOBSA-N	C9H13NO3	COC1=C(C=CC(=C1)[C@H](CN)O)O	Methoxyphenols	141.7977032
3-Carboxymethylmuconate|C05592	199.024788	-1	[M-H]-	YISIGATXJQLDCC-WFTYEQLWSA-N	C8H8O6	C(/C(=C\C(=O)O)/C=C/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	137.1816548
3-Carboxymethylmuconate|C05592	221.006788	-1	[M+Na-2H]-	YISIGATXJQLDCC-WFTYEQLWSA-N	C8H8O6	C(/C(=C\C(=O)O)/C=C/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	138.0979409
3-Carboxymethylmuconate|C05592	245.030288	-1	[M+HCOO]-	YISIGATXJQLDCC-WFTYEQLWSA-N	C8H8O6	C(/C(=C\C(=O)O)/C=C/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	139.1801985
3-Hydroxyphenylacetate|C05593	151.0400442	-1	[M-H]-	FVMDYYGIDFPZAX-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC(=C1)O)CC(=O)O	1-hydroxy-4-unsubstituted benzenoids	128.5505864
3-Hydroxyphenylacetate|C05593	173.0220442	-1	[M+Na-2H]-	FVMDYYGIDFPZAX-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC(=C1)O)CC(=O)O	1-hydroxy-4-unsubstituted benzenoids	129.8310922
3-Hydroxyphenylacetate|C05593	197.0455442	-1	[M+HCOO]-	FVMDYYGIDFPZAX-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC(=C1)O)CC(=O)O	1-hydroxy-4-unsubstituted benzenoids	131.2994144
3-Methoxy-4-hydroxyphenylethyleneglycol|C05594	183.066259	-1	[M-H]-	FBWPWWWZWKPJFL-UHFFFAOYSA-N	C9H12O4	COC1=C(C=CC(=C1)C(CO)O)O	Methoxyphenols	138.8406391
3-Methoxy-4-hydroxyphenylethyleneglycol|C05594	205.048259	-1	[M+Na-2H]-	FBWPWWWZWKPJFL-UHFFFAOYSA-N	C9H12O4	COC1=C(C=CC(=C1)C(CO)O)O	Methoxyphenols	139.7866394
3-Methoxy-4-hydroxyphenylethyleneglycol|C05594	229.071759	-1	[M+HCOO]-	FBWPWWWZWKPJFL-UHFFFAOYSA-N	C9H12O4	COC1=C(C=CC(=C1)C(CO)O)O	Methoxyphenols	140.9026681
4-Hydroxyphenylacetylglutamic acid|C05595	280.0826373	-1	[M-H]-	CYRKYXZJUIBBJX-UHFFFAOYSA-N	C13H15NO6	C1=CC(=CC=C1CC(=O)NC(CCC(=O)O)C(=O)O)O	Glutamic acid and derivatives	163.2290188
4-Hydroxyphenylacetylglutamic acid|C05595	302.0646373	-1	[M+Na-2H]-	CYRKYXZJUIBBJX-UHFFFAOYSA-N	C13H15NO6	C1=CC(=CC=C1CC(=O)NC(CCC(=O)O)C(=O)O)O	Glutamic acid and derivatives	163.3746063
4-Hydroxyphenylacetylglutamic acid|C05595	326.0881373	-1	[M+HCOO]-	CYRKYXZJUIBBJX-UHFFFAOYSA-N	C13H15NO6	C1=CC(=CC=C1CC(=O)NC(CCC(=O)O)C(=O)O)O	Glutamic acid and derivatives	163.6492791
p-Hydroxyphenylacetylglycine|C05596	208.0615079	-1	[M-H]-	CPPDWYIPKSSNNM-UHFFFAOYSA-N	C10H11NO4	C1=CC(=CC=C1CC(=O)NCC(=O)O)O	N-acyl-alpha amino acids	146.3848167
p-Hydroxyphenylacetylglycine|C05596	230.0435079	-1	[M+Na-2H]-	CPPDWYIPKSSNNM-UHFFFAOYSA-N	C10H11NO4	C1=CC(=CC=C1CC(=O)NCC(=O)O)O	N-acyl-alpha amino acids	146.879706
p-Hydroxyphenylacetylglycine|C05596	254.0670079	-1	[M+HCOO]-	CPPDWYIPKSSNNM-UHFFFAOYSA-N	C10H11NO4	C1=CC(=CC=C1CC(=O)NCC(=O)O)O	N-acyl-alpha amino acids	147.5133591
Phenylacetylglycine|C05598	192.0665933	-1	[M-H]-	UTYVDVLMYQPLQB-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	142.9677605
Phenylacetylglycine|C05598	214.0485933	-1	[M+Na-2H]-	UTYVDVLMYQPLQB-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	143.6243801
Phenylacetylglycine|C05598	238.0720933	-1	[M+HCOO]-	UTYVDVLMYQPLQB-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	144.4296594
2-Hydroxyhepta-2,4-dienedioate|C05600	171.0298734	-1	[M-H]-	ZBCBETMBSDTINL-WFTYEQLWSA-N	C7H8O5	C(/C=C/C=C(/C(=O)O)\O)C(=O)O	Medium-chain fatty acids	132.9653574
2-Hydroxyhepta-2,4-dienedioate|C05600	193.0118734	-1	[M+Na-2H]-	ZBCBETMBSDTINL-WFTYEQLWSA-N	C7H8O5	C(/C=C/C=C(/C(=O)O)\O)C(=O)O	Medium-chain fatty acids	134.3802251
2-Hydroxyhepta-2,4-dienedioate|C05600	217.0353734	-1	[M+HCOO]-	ZBCBETMBSDTINL-WFTYEQLWSA-N	C7H8O5	C(/C=C/C=C(/C(=O)O)\O)C(=O)O	Medium-chain fatty acids	136.002624
4-Hydroxy-2-oxo-heptanedioate|C05601	189.0404381	-1	[M-H]-	HNOAJOYERZTSNK-UHFFFAOYSA-N	C7H10O6	C(CC(=O)O)C(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	136.6406551
4-Hydroxy-2-oxo-heptanedioate|C05601	211.0224381	-1	[M+Na-2H]-	HNOAJOYERZTSNK-UHFFFAOYSA-N	C7H10O6	C(CC(=O)O)C(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	137.7931137
4-Hydroxy-2-oxo-heptanedioate|C05601	235.0459381	-1	[M+HCOO]-	HNOAJOYERZTSNK-UHFFFAOYSA-N	C7H10O6	C(CC(=O)O)C(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	139.1348162
2-Carboxy-2,3-dihydro-5,6-dihydroxyindole|C05604	194.0458578	-1	[M-H]-	JDWYRSDDJVCWPB-LURJTMIESA-N	C9H9NO4	C1[C@H](NC2=CC(=C(C=C21)O)O)C(=O)O	Indolecarboxylic acids	140.0111116
2-Carboxy-2,3-dihydro-5,6-dihydroxyindole|C05604	216.0278578	-1	[M+Na-2H]-	JDWYRSDDJVCWPB-LURJTMIESA-N	C9H9NO4	C1[C@H](NC2=CC(=C(C=C21)O)O)C(=O)O	Indolecarboxylic acids	140.2367948
2-Carboxy-2,3-dihydro-5,6-dihydroxyindole|C05604	240.0513578	-1	[M+HCOO]-	JDWYRSDDJVCWPB-LURJTMIESA-N	C9H9NO4	C1[C@H](NC2=CC(=C(C=C21)O)O)C(=O)O	Indolecarboxylic acids	140.5709955
Phenyllactate|C05607	165.0556943	-1	[M-H]-	VOXXWSYKYCBWHO-MRVPVSSYSA-N	C9H10O3	C1=CC=C(C=C1)C[C@H](C(=O)O)O	Phenylpropanoic acids	134.3110797
Phenyllactate|C05607	187.0376943	-1	[M+Na-2H]-	VOXXWSYKYCBWHO-MRVPVSSYSA-N	C9H10O3	C1=CC=C(C=C1)C[C@H](C(=O)O)O	Phenylpropanoic acids	135.3459989
Phenyllactate|C05607	211.0611943	-1	[M+HCOO]-	VOXXWSYKYCBWHO-MRVPVSSYSA-N	C9H10O3	C1=CC=C(C=C1)C[C@H](C(=O)O)O	Phenylpropanoic acids	136.5555658
4-Hydroxycinnamyl aldehyde|C05608	147.0451296	-1	[M-H]-	CJXMVKYNVIGQBS-OWOJBTEDSA-N	C9H8O2	C1=CC(=CC=C1/C=C/C=O)O	Cinnamaldehydes	130.1163584
4-Hydroxycinnamyl aldehyde|C05608	169.0271296	-1	[M+Na-2H]-	CJXMVKYNVIGQBS-OWOJBTEDSA-N	C9H8O2	C1=CC(=CC=C1/C=C/C=O)O	Cinnamaldehydes	131.3270853
4-Hydroxycinnamyl aldehyde|C05608	193.0506296	-1	[M+HCOO]-	CJXMVKYNVIGQBS-OWOJBTEDSA-N	C9H8O2	C1=CC(=CC=C1/C=C/C=O)O	Cinnamaldehydes	132.7240389
Sinapoyl aldehyde|C05610	207.066259	-1	[M-H]-	CDICDSOGTRCHMG-ONEGZZNKSA-N	C11H12O4	COC1=CC(=CC(=C1O)OC)/C=C/C=O	Methoxyphenols	145.492426
Sinapoyl aldehyde|C05610	229.048259	-1	[M+Na-2H]-	CDICDSOGTRCHMG-ONEGZZNKSA-N	C11H12O4	COC1=CC(=CC(=C1O)OC)/C=C/C=O	Methoxyphenols	146.0064531
Sinapoyl aldehyde|C05610	253.071759	-1	[M+HCOO]-	CDICDSOGTRCHMG-ONEGZZNKSA-N	C11H12O4	COC1=CC(=CC(=C1O)OC)/C=C/C=O	Methoxyphenols	146.6621459
Benzylformate|C05613	135.0451296	-1	[M-H]-	UYWQUFXKFGHYNT-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)COC=O	Benzyloxycarbonyls	127.2014642
Benzylformate|C05613	157.0271296	-1	[M+Na-2H]-	UYWQUFXKFGHYNT-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)COC=O	Benzyloxycarbonyls	128.8315619
Benzylformate|C05613	181.0506296	-1	[M+HCOO]-	UYWQUFXKFGHYNT-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)COC=O	Benzyloxycarbonyls	130.6766231
3-O-Methylgallate|C05616	183.0298734	-1	[M-H]-	KWCCUYSXAYTNKA-UHFFFAOYSA-N	C8H8O5	COC1=CC(=CC(=C1O)O)C(=O)O	Gallic acid and derivatives	134.3657463
3-O-Methylgallate|C05616	205.0118734	-1	[M+Na-2H]-	KWCCUYSXAYTNKA-UHFFFAOYSA-N	C8H8O5	COC1=CC(=CC(=C1O)O)C(=O)O	Gallic acid and derivatives	135.1843194
3-O-Methylgallate|C05616	229.0353734	-1	[M+HCOO]-	KWCCUYSXAYTNKA-UHFFFAOYSA-N	C8H8O5	COC1=CC(=CC(=C1O)O)C(=O)O	Gallic acid and derivatives	136.1539817
3-Chlorocatechol|C05618	142.9905071	-1	[M-H]-	GQKDZDYQXPOXEM-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C(=C1)Cl)O)O	3-chlorocatechols	120.7859062
3-Chlorocatechol|C05618	164.9725071	-1	[M+Na-2H]-	GQKDZDYQXPOXEM-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C(=C1)Cl)O)O	3-chlorocatechols	122.8385416
3-Chlorocatechol|C05618	188.9960071	-1	[M+HCOO]-	GQKDZDYQXPOXEM-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C(=C1)Cl)O)O	3-chlorocatechols	125.1342294
5-Hydroxyferulic acid methyl ester|C05619	209.0455235	-1	[M-H]-	YFXWTVLDSKSYLW-NSCUHMNNSA-N	C10H10O5	COC1=CC(=CC(=C1O)O)/C=C/C(=O)O	Hydroxycinnamic acids	143.1418513
5-Hydroxyferulic acid methyl ester|C05619	231.0275235	-1	[M+Na-2H]-	YFXWTVLDSKSYLW-NSCUHMNNSA-N	C10H10O5	COC1=CC(=CC(=C1O)O)/C=C/C(=O)O	Hydroxycinnamic acids	143.5651554
5-Hydroxyferulic acid methyl ester|C05619	255.0510235	-1	[M+HCOO]-	YFXWTVLDSKSYLW-NSCUHMNNSA-N	C10H10O5	COC1=CC(=CC(=C1O)O)/C=C/C(=O)O	Hydroxycinnamic acids	144.1198615
Malonylapiin|C05622	649.1409997	-1	[M-H]-	JNAHTYWPEQLJRT-CQRLEKJLSA-N	C29H30O17	C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O	Flavonoid-7-O-glycosides	233.8522642
Malonylapiin|C05622	671.1229997	-1	[M+Na-2H]-	JNAHTYWPEQLJRT-CQRLEKJLSA-N	C29H30O17	C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O	Flavonoid-7-O-glycosides	236.4330319
Malonylapiin|C05622	695.1464997	-1	[M+HCOO]-	JNAHTYWPEQLJRT-CQRLEKJLSA-N	C29H30O17	C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O	Flavonoid-7-O-glycosides	239.3962157
Quercetin 3-O-glucoside|C05623	463.0881762	-1	[M-H]-	OVSQVDMCBVZWGM-QSOFNFLRSA-N	C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	201.8799825
Quercetin 3-O-glucoside|C05623	485.0701762	-1	[M+Na-2H]-	OVSQVDMCBVZWGM-QSOFNFLRSA-N	C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	202.2756481
Quercetin 3-O-glucoside|C05623	509.0936762	-1	[M+HCOO]-	OVSQVDMCBVZWGM-QSOFNFLRSA-N	C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	202.8643885
Rutin|C05625	609.1460851	-1	[M-H]-	IKGXIBQEEMLURG-NVPNHPEKSA-N	C27H30O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	Flavonoid-3-O-glycosides	227.7127405
Rutin|C05625	631.1280851	-1	[M+Na-2H]-	IKGXIBQEEMLURG-NVPNHPEKSA-N	C27H30O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	Flavonoid-3-O-glycosides	229.8740102
Rutin|C05625	655.1515851	-1	[M+HCOO]-	IKGXIBQEEMLURG-NVPNHPEKSA-N	C27H30O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	Flavonoid-3-O-glycosides	232.3863495
4-Hydroxystyrene|C05627	119.0502149	-1	[M-H]-	FUGYGGDSWSUORM-UHFFFAOYSA-N	C8H8O	C=CC1=CC=C(C=C1)O	Styrenes	121.3107617
4-Hydroxystyrene|C05627	141.0322149	-1	[M+Na-2H]-	FUGYGGDSWSUORM-UHFFFAOYSA-N	C8H8O	C=CC1=CC=C(C=C1)O	Styrenes	123.2553618
4-Hydroxystyrene|C05627	165.0557149	-1	[M+HCOO]-	FUGYGGDSWSUORM-UHFFFAOYSA-N	C8H8O	C=CC1=CC=C(C=C1)O	Styrenes	125.4406229
Phenylpropanoate|C05629	149.0607796	-1	[M-H]-	XMIIGOLPHOKFCH-UHFFFAOYSA-N	C9H10O2	C1=CC=C(C=C1)CCC(=O)O	Phenylpropanoic acids	131.3167326
Phenylpropanoate|C05629	171.0427796	-1	[M+Na-2H]-	XMIIGOLPHOKFCH-UHFFFAOYSA-N	C9H10O2	C1=CC=C(C=C1)CCC(=O)O	Phenylpropanoic acids	132.5966235
Phenylpropanoate|C05629	195.0662796	-1	[M+HCOO]-	XMIIGOLPHOKFCH-UHFFFAOYSA-N	C9H10O2	C1=CC=C(C=C1)CCC(=O)O	Phenylpropanoic acids	134.0697293
Eriodictyol|C05631	287.0560882	-1	[M-H]-	SBHXYTNGIZCORC-ZDUSSCGKSA-N	C15H12O6	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	Flavanones	165.7733981
Eriodictyol|C05631	309.0380882	-1	[M+Na-2H]-	SBHXYTNGIZCORC-ZDUSSCGKSA-N	C15H12O6	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	Flavanones	165.1887443
Eriodictyol|C05631	333.0615882	-1	[M+HCOO]-	SBHXYTNGIZCORC-ZDUSSCGKSA-N	C15H12O6	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	Flavanones	164.678275
5-Hydroxyindoleacetaldehyde|C05634	174.0560286	-1	[M-H]-	OBFAPCIUSYHFIE-UHFFFAOYSA-N	C10H9NO2	C1=CC2=C(C=C1O)C(=CN2)CC=O	Hydroxyindoles	137.3076007
5-Hydroxyindoleacetaldehyde|C05634	196.0380286	-1	[M+Na-2H]-	OBFAPCIUSYHFIE-UHFFFAOYSA-N	C10H9NO2	C1=CC2=C(C=C1O)C(=CN2)CC=O	Hydroxyindoles	137.6745642
5-Hydroxyindoleacetaldehyde|C05634	220.0615286	-1	[M+HCOO]-	OBFAPCIUSYHFIE-UHFFFAOYSA-N	C10H9NO2	C1=CC2=C(C=C1O)C(=CN2)CC=O	Hydroxyindoles	138.1589674
5-Hydroxyindoleacetate|C05635	190.0509432	-1	[M-H]-	DUUGKQCEGZLZNO-UHFFFAOYSA-N	C10H9NO3	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	139.9801741
5-Hydroxyindoleacetate|C05635	212.0329432	-1	[M+Na-2H]-	DUUGKQCEGZLZNO-UHFFFAOYSA-N	C10H9NO3	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	140.1649618
5-Hydroxyindoleacetate|C05635	236.0564432	-1	[M+HCOO]-	DUUGKQCEGZLZNO-UHFFFAOYSA-N	C10H9NO3	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	140.4542424
3-Hydroxykynurenamine|C05636	179.0825777	-1	[M-H]-	ODOPEICAGBYCFH-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C(=C1)O)N)C(=O)CCN	Alkyl-phenylketones	138.7422556
3-Hydroxykynurenamine|C05636	201.0645777	-1	[M+Na-2H]-	ODOPEICAGBYCFH-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C(=C1)O)N)C(=O)CCN	Alkyl-phenylketones	139.6305937
3-Hydroxykynurenamine|C05636	225.0880777	-1	[M+HCOO]-	ODOPEICAGBYCFH-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C(=C1)O)N)C(=O)CCN	Alkyl-phenylketones	140.6857296
4,8-Dihydroxyquinoline|C05637	160.0403785	-1	[M-H]-	PYELIMVFIITPER-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC=CC2=O	Hydroxyquinolones	129.5094008
4,8-Dihydroxyquinoline|C05637	182.0223785	-1	[M+Na-2H]-	PYELIMVFIITPER-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC=CC2=O	Hydroxyquinolones	130.0092793
4,8-Dihydroxyquinoline|C05637	206.0458785	-1	[M+HCOO]-	PYELIMVFIITPER-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC=CC2=O	Hydroxyquinolones	130.6305647
5-Hydroxykynurenamine|C05638	179.0825777	-1	[M-H]-	JANBBPTXDKFOQR-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C=C1O)C(=O)CCN)N	Alkyl-phenylketones	138.7264799
5-Hydroxykynurenamine|C05638	201.0645777	-1	[M+Na-2H]-	JANBBPTXDKFOQR-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C=C1O)C(=O)CCN)N	Alkyl-phenylketones	139.6154661
5-Hydroxykynurenamine|C05638	225.0880777	-1	[M+HCOO]-	JANBBPTXDKFOQR-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C=C1O)C(=O)CCN)N	Alkyl-phenylketones	140.6713076
4,6-Dihydroxyquinoline|C05639	160.0403785	-1	[M-H]-	XFALURCRIGINGT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C=C1O)C(=O)C=CN2	Hydroxyquinolones	130.7243829
4,6-Dihydroxyquinoline|C05639	182.0223785	-1	[M+Na-2H]-	XFALURCRIGINGT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C=C1O)C(=O)C=CN2	Hydroxyquinolones	131.2227752
4,6-Dihydroxyquinoline|C05639	206.0458785	-1	[M+HCOO]-	XFALURCRIGINGT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C=C1O)C(=O)C=CN2	Hydroxyquinolones	131.8437447
Cinnavalininate|C05640	299.030936	-1	[M-H]-	FSBKJYLVDRVPTK-UHFFFAOYSA-N	C14H8N2O6	C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O	Phenoxazines	164.0971882
Cinnavalininate|C05640	321.012936	-1	[M+Na-2H]-	FSBKJYLVDRVPTK-UHFFFAOYSA-N	C14H8N2O6	C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O	Phenoxazines	163.3021303
Cinnavalininate|C05640	345.036436	-1	[M+HCOO]-	FSBKJYLVDRVPTK-UHFFFAOYSA-N	C14H8N2O6	C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O	Phenoxazines	162.5463714
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate|C05641	252.0149516	-1	[M-H]-	CTGHWWHNKYVWDA-FFYFFONTSA-N	C10H7NO7	C1=C(NC(=O)/C(=C\C=C(/C(=O)O)\O)/C1=O)C(=O)O	Alpha amino acids and derivatives	149.5310776
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate|C05641	273.9969516	-1	[M+Na-2H]-	CTGHWWHNKYVWDA-FFYFFONTSA-N	C10H7NO7	C1=C(NC(=O)/C(=C\C=C(/C(=O)O)\O)/C1=O)C(=O)O	Alpha amino acids and derivatives	149.4196147
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate|C05641	298.0204516	-1	[M+HCOO]-	CTGHWWHNKYVWDA-FFYFFONTSA-N	C10H7NO7	C1=C(NC(=O)/C(=C\C=C(/C(=O)O)\O)/C1=O)C(=O)O	Alpha amino acids and derivatives	149.4062911
Formyl-N-acetyl-5-methoxykynurenamine|C05642	263.1037071	-1	[M-H]-	JYWNYMJKURVPFH-UHFFFAOYSA-N	C13H16N2O4	CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O	Alkyl-phenylketones	161.9185586
Formyl-N-acetyl-5-methoxykynurenamine|C05642	285.0857071	-1	[M+Na-2H]-	JYWNYMJKURVPFH-UHFFFAOYSA-N	C13H16N2O4	CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O	Alkyl-phenylketones	162.221555
Formyl-N-acetyl-5-methoxykynurenamine|C05642	309.1092071	-1	[M+HCOO]-	JYWNYMJKURVPFH-UHFFFAOYSA-N	C13H16N2O4	CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O	Alkyl-phenylketones	162.666364
6-Hydroxymelatonin|C05643	247.1087925	-1	[M-H]-	OMYMRCXOJJZYKE-UHFFFAOYSA-N	C13H16N2O3	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O	Hydroxyindoles	160.4119613
6-Hydroxymelatonin|C05643	269.0907925	-1	[M+Na-2H]-	OMYMRCXOJJZYKE-UHFFFAOYSA-N	C13H16N2O3	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O	Hydroxyindoles	160.4897467
6-Hydroxymelatonin|C05643	293.1142925	-1	[M+HCOO]-	OMYMRCXOJJZYKE-UHFFFAOYSA-N	C13H16N2O3	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O	Hydroxyindoles	160.6863198
3-Methylindolepyruvate|C05644	216.0665933	-1	[M-H]-	VSANSNPZLCXLRK-UHFFFAOYSA-N	C12H11NO3	CC(C1=CNC2=CC=CC=C21)C(=O)C(=O)O	3-alkylindoles	149.1251343
3-Methylindolepyruvate|C05644	238.0485933	-1	[M+Na-2H]-	VSANSNPZLCXLRK-UHFFFAOYSA-N	C12H11NO3	CC(C1=CNC2=CC=CC=C21)C(=O)C(=O)O	3-alkylindoles	149.069027
3-Methylindolepyruvate|C05644	262.0720933	-1	[M+HCOO]-	VSANSNPZLCXLRK-UHFFFAOYSA-N	C12H11NO3	CC(C1=CNC2=CC=CC=C21)C(=O)C(=O)O	3-alkylindoles	149.1081387
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate|C05645	222.0407725	-1	[M-H]-	YCJNYHCCOXVYAF-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C(=C1)O)N)C(=O)CC(=O)C(=O)O	Alkyl-phenylketones	145.2466791
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate|C05645	244.0227725	-1	[M+Na-2H]-	YCJNYHCCOXVYAF-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C(=C1)O)N)C(=O)CC(=O)C(=O)O	Alkyl-phenylketones	145.4762393
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate|C05645	268.0462725	-1	[M+HCOO]-	YCJNYHCCOXVYAF-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C(=C1)O)N)C(=O)CC(=O)C(=O)O	Alkyl-phenylketones	145.8246721
5-Hydroxyindolepyruvate|C05646	218.0458578	-1	[M-H]-	HKNXPMPZYQXTDD-UHFFFAOYSA-N	C11H9NO4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	146.8676116
5-Hydroxyindolepyruvate|C05646	240.0278578	-1	[M+Na-2H]-	HKNXPMPZYQXTDD-UHFFFAOYSA-N	C11H9NO4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	146.7662864
5-Hydroxyindolepyruvate|C05646	264.0513578	-1	[M+HCOO]-	HKNXPMPZYQXTDD-UHFFFAOYSA-N	C11H9NO4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	146.7543708
Formyl-5-hydroxykynurenamine|C05647	207.0774923	-1	[M-H]-	CKAXPTWYSHDIBN-UHFFFAOYSA-N	C10H12N2O3	C1=CC(=C(C=C1O)C(=O)CCN)NC=O	Alkyl-phenylketones	145.2988161
Formyl-5-hydroxykynurenamine|C05647	229.0594923	-1	[M+Na-2H]-	CKAXPTWYSHDIBN-UHFFFAOYSA-N	C10H12N2O3	C1=CC(=C(C=C1O)C(=O)CCN)NC=O	Alkyl-phenylketones	145.7995738
Formyl-5-hydroxykynurenamine|C05647	253.0829923	-1	[M+HCOO]-	CKAXPTWYSHDIBN-UHFFFAOYSA-N	C10H12N2O3	C1=CC(=C(C=C1O)C(=O)CCN)NC=O	Alkyl-phenylketones	146.4403713
5-Hydroxy-N-formylkynurenine|C05648	251.0673216	-1	[M-H]-	LSTOUSIIVKMJBU-QMMMGPOBSA-N	C11H12N2O5	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	153.7836336
5-Hydroxy-N-formylkynurenine|C05648	273.0493216	-1	[M+Na-2H]-	LSTOUSIIVKMJBU-QMMMGPOBSA-N	C11H12N2O5	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	153.8935311
5-Hydroxy-N-formylkynurenine|C05648	297.0728216	-1	[M+HCOO]-	LSTOUSIIVKMJBU-QMMMGPOBSA-N	C11H12N2O5	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	154.1218783
Dihydropteridine|C05649	133.0519462	-1	[M-H]-	KVDQMARGGBLIJM-UHFFFAOYSA-N	C6H6N4	C1CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	125.0198023
Dihydropteridine|C05649	155.0339462	-1	[M+Na-2H]-	KVDQMARGGBLIJM-UHFFFAOYSA-N	C6H6N4	C1CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	126.2707653
Dihydropteridine|C05649	179.0574462	-1	[M+HCOO]-	KVDQMARGGBLIJM-UHFFFAOYSA-N	C6H6N4	C1CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	127.6948961
Tetrahydropteridine|C05650	135.0675963	-1	[M-H]-	IDAICLIJTRXNER-UHFFFAOYSA-N	C6H8N4	C1CNC2=NC=NC=C2N1	Pteridines and derivatives	126.2518696
Tetrahydropteridine|C05650	157.0495963	-1	[M+Na-2H]-	IDAICLIJTRXNER-UHFFFAOYSA-N	C6H8N4	C1CNC2=NC=NC=C2N1	Pteridines and derivatives	127.561979
Tetrahydropteridine|C05650	181.0730963	-1	[M+HCOO]-	IDAICLIJTRXNER-UHFFFAOYSA-N	C6H8N4	C1CNC2=NC=NC=C2N1	Pteridines and derivatives	129.0523136
5-Hydroxykynurenine|C05651	223.072407	-1	[M-H]-	OTDQYOVYQQZAJL-QMMMGPOBSA-N	C10H12N2O4	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	147.3368401
5-Hydroxykynurenine|C05651	245.054407	-1	[M+Na-2H]-	OTDQYOVYQQZAJL-QMMMGPOBSA-N	C10H12N2O4	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	147.67385
5-Hydroxykynurenine|C05651	269.077907	-1	[M+HCOO]-	OTDQYOVYQQZAJL-QMMMGPOBSA-N	C10H12N2O4	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	148.1418576
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate|C05652	222.0407725	-1	[M-H]-	MISPYSDHCLFNAO-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C=C1O)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	145.2308397
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate|C05652	244.0227725	-1	[M+Na-2H]-	MISPYSDHCLFNAO-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C=C1O)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	145.4610339
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate|C05652	268.0462725	-1	[M+HCOO]-	MISPYSDHCLFNAO-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C=C1O)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	145.8101574
Formylanthranilate|C05653	164.0352931	-1	[M-H]-	LLLPDUXGHXIXIW-UHFFFAOYSA-N	C8H7NO3	C1=CC=C(C(=C1)C(=O)O)NC=O	Benzoic acids	131.023783
Formylanthranilate|C05653	186.0172931	-1	[M+Na-2H]-	LLLPDUXGHXIXIW-UHFFFAOYSA-N	C8H7NO3	C1=CC=C(C(=C1)C(=O)O)NC=O	Benzoic acids	132.0346301
Formylanthranilate|C05653	210.0407931	-1	[M+HCOO]-	LLLPDUXGHXIXIW-UHFFFAOYSA-N	C8H7NO3	C1=CC=C(C(=C1)C(=O)O)NC=O	Benzoic acids	133.2092107
5-(2'-Formylethyl)-4,6-dihydroxypicolinate|C05654	210.0407725	-1	[M-H]-	KJVDAGWOPCLJNY-UHFFFAOYSA-N	C9H9NO5	C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O	5-alkyl-2-carboxypyrimidines	143.5768849
5-(2'-Formylethyl)-4,6-dihydroxypicolinate|C05654	232.0227725	-1	[M+Na-2H]-	KJVDAGWOPCLJNY-UHFFFAOYSA-N	C9H9NO5	C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O	5-alkyl-2-carboxypyrimidines	143.9587424
5-(2'-Formylethyl)-4,6-dihydroxypicolinate|C05654	256.0462725	-1	[M+HCOO]-	KJVDAGWOPCLJNY-UHFFFAOYSA-N	C9H9NO5	C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O	5-alkyl-2-carboxypyrimidines	144.4712327
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate|C05655	226.0356871	-1	[M-H]-	MEACACCQPBWCOO-UHFFFAOYSA-N	C9H9NO6	C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	145.9627684
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate|C05655	248.0176871	-1	[M+Na-2H]-	MEACACCQPBWCOO-UHFFFAOYSA-N	C9H9NO6	C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	146.1998371
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate|C05655	272.0411871	-1	[M+HCOO]-	MEACACCQPBWCOO-UHFFFAOYSA-N	C9H9NO6	C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	146.5579599
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate|C05656	254.0306017	-1	[M-H]-	VWBAKCRPXQBUFQ-UHFFFAOYSA-N	C10H9NO7	C1=C(NC(=O)C(=C1O)CCC(=O)C(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	152.0654719
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate|C05656	276.0126017	-1	[M+Na-2H]-	VWBAKCRPXQBUFQ-UHFFFAOYSA-N	C10H9NO7	C1=C(NC(=O)C(=C1O)CCC(=O)C(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	152.0871847
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate|C05656	300.0361017	-1	[M+HCOO]-	VWBAKCRPXQBUFQ-UHFFFAOYSA-N	C10H9NO7	C1=C(NC(=O)C(=C1O)CCC(=O)C(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	152.2210376
6-Hydroxyindolelactate|C05657	220.0615079	-1	[M-H]-	QVXYTCLWWRPFPW-UHFFFAOYSA-N	C11H11NO4	C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	149.1273054
6-Hydroxyindolelactate|C05657	242.0435079	-1	[M+Na-2H]-	QVXYTCLWWRPFPW-UHFFFAOYSA-N	C11H11NO4	C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	149.1289608
6-Hydroxyindolelactate|C05657	266.0670079	-1	[M+HCOO]-	QVXYTCLWWRPFPW-UHFFFAOYSA-N	C11H11NO4	C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	149.2323965
Indoxyl|C05658	132.0454639	-1	[M-H]-	PCKPVGOLPKLUHR-UHFFFAOYSA-N	C8H7NO	C1=CC=C2C(=C1)C(=CN2)O	Hydroxyindoles	123.4908035
Indoxyl|C05658	154.0274639	-1	[M+Na-2H]-	PCKPVGOLPKLUHR-UHFFFAOYSA-N	C8H7NO	C1=CC=C2C(=C1)C(=CN2)O	Hydroxyindoles	124.5808847
Indoxyl|C05658	178.0509639	-1	[M+HCOO]-	PCKPVGOLPKLUHR-UHFFFAOYSA-N	C8H7NO	C1=CC=C2C(=C1)C(=CN2)O	Hydroxyindoles	125.8365084
5-Methoxytryptamine|C05659	189.1033132	-1	[M-H]-	JTEJPPKMYBDEMY-UHFFFAOYSA-N	C11H14N2O	COC1=CC2=C(C=C1)NC=C2CCN	Tryptamines and derivatives	145.6714556
5-Methoxytryptamine|C05659	211.0853132	-1	[M+Na-2H]-	JTEJPPKMYBDEMY-UHFFFAOYSA-N	C11H14N2O	COC1=CC2=C(C=C1)NC=C2CCN	Tryptamines and derivatives	146.077973
5-Methoxytryptamine|C05659	235.1088132	-1	[M+HCOO]-	JTEJPPKMYBDEMY-UHFFFAOYSA-N	C11H14N2O	COC1=CC2=C(C=C1)NC=C2CCN	Tryptamines and derivatives	146.6151919
5-Methoxyindoleacetate|C05660	204.0665933	-1	[M-H]-	COCNDHOPIHDTHK-UHFFFAOYSA-N	C11H11NO3	COC1=CC2=C(C=C1)NC=C2CC(=O)O	Indole-3-acetic acid derivatives	145.9267999
5-Methoxyindoleacetate|C05660	226.0485933	-1	[M+Na-2H]-	COCNDHOPIHDTHK-UHFFFAOYSA-N	C11H11NO3	COC1=CC2=C(C=C1)NC=C2CC(=O)O	Indole-3-acetic acid derivatives	146.0398217
5-Methoxyindoleacetate|C05660	250.0720933	-1	[M+HCOO]-	COCNDHOPIHDTHK-UHFFFAOYSA-N	C11H11NO3	COC1=CC2=C(C=C1)NC=C2CC(=O)O	Indole-3-acetic acid derivatives	146.2576525
Homoisocitrate|C05662	205.0353527	-1	[M-H]-	OEJZZCGRGVFWHK-WVZVXSGGSA-N	C7H10O7	C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	138.3644148
Homoisocitrate|C05662	227.0173527	-1	[M+Na-2H]-	OEJZZCGRGVFWHK-WVZVXSGGSA-N	C7H10O7	C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	139.3123665
Homoisocitrate|C05662	251.0408527	-1	[M+HCOO]-	OEJZZCGRGVFWHK-WVZVXSGGSA-N	C7H10O7	C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	140.4308956
6-Hydroxykynurenate|C05663	204.0302078	-1	[M-H]-	CQUUHDQRJWXDPY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	141.5557881
6-Hydroxykynurenate|C05663	226.0122078	-1	[M+Na-2H]-	CQUUHDQRJWXDPY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	141.4763324
6-Hydroxykynurenate|C05663	250.0357078	-1	[M+HCOO]-	CQUUHDQRJWXDPY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	141.482886
3-Aminopropanal|C05665	72.0454639	-1	[M-H]-	PCXDJQZLDDHMGX-UHFFFAOYSA-N	C3H7NO	C(CN)C=O	Alpha-hydrogen aldehydes	130.9808609
3-Aminopropanal|C05665	94.0274639	-1	[M+Na-2H]-	PCXDJQZLDDHMGX-UHFFFAOYSA-N	C3H7NO	C(CN)C=O	Alpha-hydrogen aldehydes	136.5356762
3-Aminopropanal|C05665	118.0509639	-1	[M+HCOO]-	PCXDJQZLDDHMGX-UHFFFAOYSA-N	C3H7NO	C(CN)C=O	Alpha-hydrogen aldehydes	142.6320065
3-Hydroxypropionyl-CoA|C05668	838.1290387	-1	[M-H]-	BERBFZCUSMQABM-IEXPHMLFSA-N	C24H40N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCO)O	Acyl CoAs	251.9195318
3-Hydroxypropionyl-CoA|C05668	860.1110387	-1	[M+Na-2H]-	BERBFZCUSMQABM-IEXPHMLFSA-N	C24H40N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCO)O	Acyl CoAs	255.89602
3-Hydroxypropionyl-CoA|C05668	884.1345387	-1	[M+HCOO]-	BERBFZCUSMQABM-IEXPHMLFSA-N	C24H40N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCO)O	Acyl CoAs	260.3196051
beta-Nitropropanoate|C05669	118.0145577	-1	[M-H]-	WBLZUCOIBUDNBV-UHFFFAOYSA-N	C3H5NO4	C(C[N+](=O)[O-])C(=O)O	C-nitro compounds	122.8936581
beta-Nitropropanoate|C05669	139.9965577	-1	[M+Na-2H]-	WBLZUCOIBUDNBV-UHFFFAOYSA-N	C3H5NO4	C(C[N+](=O)[O-])C(=O)O	C-nitro compounds	126.068993
beta-Nitropropanoate|C05669	164.0200577	-1	[M+HCOO]-	WBLZUCOIBUDNBV-UHFFFAOYSA-N	C3H5NO4	C(C[N+](=O)[O-])C(=O)O	C-nitro compounds	129.5809037
3-Aminopropiononitrile|C05670	69.04579824	-1	[M-H]-	AGSPXMVUFBBBMO-UHFFFAOYSA-N	C3H6N2	C(CN)C#N	Nitriles	130.2776677
3-Aminopropiononitrile|C05670	91.02779824	-1	[M+Na-2H]-	AGSPXMVUFBBBMO-UHFFFAOYSA-N	C3H6N2	C(CN)C#N	Nitriles	135.8166869
3-Aminopropiononitrile|C05670	115.0512982	-1	[M+HCOO]-	AGSPXMVUFBBBMO-UHFFFAOYSA-N	C3H6N2	C(CN)C#N	Nitriles	141.8952591
2-Amino-3-phosphonopropanoate|C05672	168.0067091	-1	[M-H]-	LBTABPSJONFLPO-UHFFFAOYSA-N	C3H8NO5P	C(C(C(=O)O)N)P(=O)(O)O	Alpha amino acids	125.2426953
2-Amino-3-phosphonopropanoate|C05672	189.9887091	-1	[M+Na-2H]-	LBTABPSJONFLPO-UHFFFAOYSA-N	C3H8NO5P	C(C(C(=O)O)N)P(=O)(O)O	Alpha amino acids	127.4321467
2-Amino-3-phosphonopropanoate|C05672	214.0122091	-1	[M+HCOO]-	LBTABPSJONFLPO-UHFFFAOYSA-N	C3H8NO5P	C(C(C(=O)O)N)P(=O)(O)O	Alpha amino acids	129.8791387
CMP-2-aminoethylphosphonate|C05673	429.0581663	-1	[M-H]-	FBADRUOBFLBKJQ-PEBGCTIMSA-N	C11H20N4O10P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCN)O)O)O	Pentose phosphates	184.5397983
CMP-2-aminoethylphosphonate|C05673	451.0401663	-1	[M+Na-2H]-	FBADRUOBFLBKJQ-PEBGCTIMSA-N	C11H20N4O10P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCN)O)O)O	Pentose phosphates	184.6709692
CMP-2-aminoethylphosphonate|C05673	475.0636663	-1	[M+HCOO]-	FBADRUOBFLBKJQ-PEBGCTIMSA-N	C11H20N4O10P2	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCN)O)O)O	Pentose phosphates	184.9536375
CMP-N-trimethyl-2-aminoethylphosphonate|C05674	472.1129415	-1	[M-H]-	RNUGPSIGKYHQNQ-OJAKKHQRSA-O	C14H27N4O10P2	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	Pentose phosphates	202.6869683
CMP-N-trimethyl-2-aminoethylphosphonate|C05674	494.0949415	-1	[M+Na-2H]-	RNUGPSIGKYHQNQ-OJAKKHQRSA-O	C14H27N4O10P2	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	Pentose phosphates	203.6470374
CMP-N-trimethyl-2-aminoethylphosphonate|C05674	518.1184415	-1	[M+HCOO]-	RNUGPSIGKYHQNQ-OJAKKHQRSA-O	C14H27N4O10P2	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O	Pentose phosphates	204.7962234
(2-Amino-1-hydroxyethyl)phosphonate|C05678	140.0117944	-1	[M-H]-	RTTXIBKRJFIBBG-UHFFFAOYSA-N	C2H8NO4P	C(C(O)P(=O)(O)O)N	Organic phosphonic acids	124.331332
(2-Amino-1-hydroxyethyl)phosphonate|C05678	161.9937944	-1	[M+Na-2H]-	RTTXIBKRJFIBBG-UHFFFAOYSA-N	C2H8NO4P	C(C(O)P(=O)(O)O)N	Organic phosphonic acids	127.6383964
(2-Amino-1-hydroxyethyl)phosphonate|C05678	186.0172944	-1	[M+HCOO]-	RTTXIBKRJFIBBG-UHFFFAOYSA-N	C2H8NO4P	C(C(O)P(=O)(O)O)N	Organic phosphonic acids	131.2933432
N-Monomethyl-2-aminoethylphosphonate|C05679	138.0325299	-1	[M-H]-	KMMKKNKMHUQJAW-UHFFFAOYSA-N	C3H10NO3P	CNCCP(=O)(O)O	Organic phosphonic acids	128.0787472
N-Monomethyl-2-aminoethylphosphonate|C05679	160.0145299	-1	[M+Na-2H]-	KMMKKNKMHUQJAW-UHFFFAOYSA-N	C3H10NO3P	CNCCP(=O)(O)O	Organic phosphonic acids	131.4550465
N-Monomethyl-2-aminoethylphosphonate|C05679	184.0380299	-1	[M+HCOO]-	KMMKKNKMHUQJAW-UHFFFAOYSA-N	C3H10NO3P	CNCCP(=O)(O)O	Organic phosphonic acids	135.1893978
N-Dimethyl-2-aminoethylphosphonate|C05680	152.04818	-1	[M-H]-	QVUUJUCAEDDQDR-UHFFFAOYSA-N	C4H12NO3P	CN(C)CCP(=O)(O)O	Organic phosphonic acids	131.3890277
N-Dimethyl-2-aminoethylphosphonate|C05680	174.03018	-1	[M+Na-2H]-	QVUUJUCAEDDQDR-UHFFFAOYSA-N	C4H12NO3P	CN(C)CCP(=O)(O)O	Organic phosphonic acids	134.359637
N-Dimethyl-2-aminoethylphosphonate|C05680	198.05368	-1	[M+HCOO]-	QVUUJUCAEDDQDR-UHFFFAOYSA-N	C4H12NO3P	CN(C)CCP(=O)(O)O	Organic phosphonic acids	137.6577501
Phosphonoacetate|C05682	138.9801599	-1	[M-H]-	XUYJLQHKOGNDPB-UHFFFAOYSA-N	C2H5O5P	C(C(=O)O)P(=O)(O)O	Organic phosphonic acids	123.6419656
Phosphonoacetate|C05682	160.9621599	-1	[M+Na-2H]-	XUYJLQHKOGNDPB-UHFFFAOYSA-N	C2H5O5P	C(C(=O)O)P(=O)(O)O	Organic phosphonic acids	126.896886
Phosphonoacetate|C05682	184.9856599	-1	[M+HCOO]-	XUYJLQHKOGNDPB-UHFFFAOYSA-N	C2H5O5P	C(C(=O)O)P(=O)(O)O	Organic phosphonic acids	130.4926112
Ciliatocholate|C05683	514.2938898	-1	[M-H]-	BGUPNWPPECTFDP-HZAMXZRMSA-N	C26H46NO7P	C[C@H](CCC(=O)NCCP(=O)(O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	213.8966404
Ciliatocholate|C05683	536.2758898	-1	[M+Na-2H]-	BGUPNWPPECTFDP-HZAMXZRMSA-N	C26H46NO7P	C[C@H](CCC(=O)NCCP(=O)(O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	216.4310227
Ciliatocholate|C05683	560.2993898	-1	[M+HCOO]-	BGUPNWPPECTFDP-HZAMXZRMSA-N	C26H46NO7P	C[C@H](CCC(=O)NCCP(=O)(O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	219.3634819
Selenite|C05684	126.8939652	-1	[M-H]-	MCAHWIHFGHIESP-UHFFFAOYSA-L	O3Se	[O-][Se](=O)[O-]	NA	154.1174557
Selenite|C05684	148.8759652	-1	[M+Na-2H]-	MCAHWIHFGHIESP-UHFFFAOYSA-L	O3Se	[O-][Se](=O)[O-]	NA	160.9706599
Selenite|C05684	172.8994652	-1	[M+HCOO]-	MCAHWIHFGHIESP-UHFFFAOYSA-L	O3Se	[O-][Se](=O)[O-]	NA	168.4596901
Adenylylselenate|C05686	473.9570497	-1	[M-H]-	XCADVMZZFPIERR-KQYNXXCUSA-N	C10H14N5O10PSe	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)O)O	NA	177.9285603
Adenylylselenate|C05686	495.9390497	-1	[M+Na-2H]-	XCADVMZZFPIERR-KQYNXXCUSA-N	C10H14N5O10PSe	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)O)O	NA	177.9808448
Adenylylselenate|C05686	519.9625497	-1	[M+HCOO]-	XCADVMZZFPIERR-KQYNXXCUSA-N	C10H14N5O10PSe	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)O)O	NA	178.1760789
L-Selenocysteine|C05688	167.9568998	-1	[M-H]-	ZKZBPNGNEQAJSX-REOHCLBHSA-N	C3H7NO2Se	C([C@@H](C(=O)O)N)[SeH]	NA	139.6912369
L-Selenocysteine|C05688	189.9388998	-1	[M+Na-2H]-	ZKZBPNGNEQAJSX-REOHCLBHSA-N	C3H7NO2Se	C([C@@H](C(=O)O)N)[SeH]	NA	143.7084514
L-Selenocysteine|C05688	213.9623998	-1	[M+HCOO]-	ZKZBPNGNEQAJSX-REOHCLBHSA-N	C3H7NO2Se	C([C@@H](C(=O)O)N)[SeH]	NA	148.1381417
Se-Methyl-L-selenocysteine|C05689	181.9725499	-1	[M-H]-	XDSSPSLGNGIIHP-VKHMYHEASA-N	C4H9NO2Se	C[Se]C[C@@H](C(=O)O)N	NA	142.7164455
Se-Methyl-L-selenocysteine|C05689	203.9545499	-1	[M+Na-2H]-	XDSSPSLGNGIIHP-VKHMYHEASA-N	C4H9NO2Se	C[Se]C[C@@H](C(=O)O)N	NA	146.010825
Se-Methyl-L-selenocysteine|C05689	227.9780499	-1	[M+HCOO]-	XDSSPSLGNGIIHP-VKHMYHEASA-N	C4H9NO2Se	C[Se]C[C@@H](C(=O)O)N	NA	149.6611072
Se-Methylselenomethionine|C05690	211.0116751	-1	[M-H]-	QALHNGMTIIHGNI-YFKPBYRVSA-O	C6H14NO2Se	C[Se+](C)CC[C@@H](C(=O)O)N	NA	149.8526084
Se-Methylselenomethionine|C05690	232.9936751	-1	[M+Na-2H]-	QALHNGMTIIHGNI-YFKPBYRVSA-O	C6H14NO2Se	C[Se+](C)CC[C@@H](C(=O)O)N	NA	152.09743
Se-Methylselenomethionine|C05690	257.0171751	-1	[M+HCOO]-	QALHNGMTIIHGNI-YFKPBYRVSA-O	C6H14NO2Se	C[Se+](C)CC[C@@H](C(=O)O)N	NA	154.6215867
Se-Adenosylselenomethionine|C05691	446.0822143	-1	[M-H]-	GGJFWMOVUFBSIN-AIRLBKTGSA-O	C15H23N6O5Se	C[Se+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	NA	175.7622135
Se-Adenosylselenomethionine|C05691	468.0642143	-1	[M+Na-2H]-	GGJFWMOVUFBSIN-AIRLBKTGSA-O	C15H23N6O5Se	C[Se+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	NA	175.9023835
Se-Adenosylselenomethionine|C05691	492.0877143	-1	[M+HCOO]-	GGJFWMOVUFBSIN-AIRLBKTGSA-O	C15H23N6O5Se	C[Se+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	NA	176.1990865
Se-Adenosyl-L-selenohomocysteine|C05692	431.0587392	-1	[M-H]-	UVSMMLABJBJNGH-WFMPWKQPSA-N	C14H20N6O5Se	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)O)N)O)O	NA	181.0259786
Se-Adenosyl-L-selenohomocysteine|C05692	453.0407392	-1	[M+Na-2H]-	UVSMMLABJBJNGH-WFMPWKQPSA-N	C14H20N6O5Se	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)O)N)O)O	NA	181.1411613
Se-Adenosyl-L-selenohomocysteine|C05692	477.0642392	-1	[M+HCOO]-	UVSMMLABJBJNGH-WFMPWKQPSA-N	C14H20N6O5Se	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)O)N)O)O	NA	181.4064743
gamma-Glutamyl-Se-methylselenocysteine|C05695	311.015143	-1	[M-H]-	IEFQLTYCECVOLL-ZBHICJROSA-N	C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	NA	159.8217656
gamma-Glutamyl-Se-methylselenocysteine|C05695	332.997143	-1	[M+Na-2H]-	IEFQLTYCECVOLL-ZBHICJROSA-N	C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	NA	160.6329961
gamma-Glutamyl-Se-methylselenocysteine|C05695	357.020643	-1	[M+HCOO]-	IEFQLTYCECVOLL-ZBHICJROSA-N	C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	NA	161.6267575
3'-Phosphoadenylylselenate|C05696	553.9233802	-1	[M-H]-	AZRLZPIFEZUZLW-KQYNXXCUSA-N	C10H15N5O13P2Se	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)OP(=O)(O)O)O	NA	185.8208263
3'-Phosphoadenylylselenate|C05696	575.9053802	-1	[M+Na-2H]-	AZRLZPIFEZUZLW-KQYNXXCUSA-N	C10H15N5O13P2Se	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)OP(=O)(O)O)O	NA	186.2582011
3'-Phosphoadenylylselenate|C05696	599.9288802	-1	[M+HCOO]-	AZRLZPIFEZUZLW-KQYNXXCUSA-N	C10H15N5O13P2Se	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)OP(=O)(O)O)O	NA	186.877608
Selenate|C05697	144.9045299	-1	[M-H]-	QYHFIVBSNOWOCQ-UHFFFAOYSA-N	H2O4Se	O[Se](=O)(=O)O	NA	150.5202591
Selenate|C05697	166.8865299	-1	[M+Na-2H]-	QYHFIVBSNOWOCQ-UHFFFAOYSA-N	H2O4Se	O[Se](=O)(=O)O	NA	156.0657715
Selenate|C05697	190.9100299	-1	[M+HCOO]-	QYHFIVBSNOWOCQ-UHFFFAOYSA-N	H2O4Se	O[Se](=O)(=O)O	NA	162.1387976
Selenohomocysteine|C05698	181.9725499	-1	[M-H]-	RCWCGLALNCIQNM-VKHMYHEASA-N	C4H9NO2Se	C(C[SeH])[C@@H](C(=O)O)N	NA	139.7859987
Selenohomocysteine|C05698	203.9545499	-1	[M+Na-2H]-	RCWCGLALNCIQNM-VKHMYHEASA-N	C4H9NO2Se	C(C[SeH])[C@@H](C(=O)O)N	NA	143.1830722
Selenohomocysteine|C05698	227.9780499	-1	[M+HCOO]-	RCWCGLALNCIQNM-VKHMYHEASA-N	C4H9NO2Se	C(C[SeH])[C@@H](C(=O)O)N	NA	146.9465476
L-Selenocystathionine|C05699	269.0045783	-1	[M-H]-	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	C7H14N2O4Se	C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	149.9924002
L-Selenocystathionine|C05699	290.9865783	-1	[M+Na-2H]-	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	C7H14N2O4Se	C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	151.2026269
L-Selenocystathionine|C05699	315.0100783	-1	[M+HCOO]-	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	C7H14N2O4Se	C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	152.615433
Methaneselenol|C05703	94.94052146	-1	[M-H]-	APKHDKJWSHYLEU-UHFFFAOYSA-N	CH4Se	C[SeH]	NA	274.1064084
Methaneselenol|C05703	116.9225215	-1	[M+Na-2H]-	APKHDKJWSHYLEU-UHFFFAOYSA-N	CH4Se	C[SeH]	NA	284.6709343
Methaneselenol|C05703	140.9460215	-1	[M+HCOO]-	APKHDKJWSHYLEU-UHFFFAOYSA-N	CH4Se	C[SeH]	NA	296.1836225
Selenocystine|C05704	334.9054496	-1	[M-H]-	JULROCUWKLNBSN-IMJSIDKUSA-N	C6H12N2O4Se2	C([C@@H](C(=O)O)N)[Se][Se]C[C@@H](C(=O)O)N	NA	151.4763248
Selenocystine|C05704	356.8874496	-1	[M+Na-2H]-	JULROCUWKLNBSN-IMJSIDKUSA-N	C6H12N2O4Se2	C([C@@H](C(=O)O)N)[Se][Se]C[C@@H](C(=O)O)N	NA	152.6318728
Selenocystine|C05704	380.9109496	-1	[M+HCOO]-	JULROCUWKLNBSN-IMJSIDKUSA-N	C6H12N2O4Se2	C([C@@H](C(=O)O)N)[Se][Se]C[C@@H](C(=O)O)N	NA	153.9888416
Selenocysteine seleninic acid|C05705	199.9467291	-1	[M-H]-	CNQFMZMZJWKKEH-REOHCLBHSA-N	C3H7NO4Se	C([C@@H](C(=O)O)N)[Se](=O)O	NA	138.5803351
Selenocysteine seleninic acid|C05705	221.9287291	-1	[M+Na-2H]-	CNQFMZMZJWKKEH-REOHCLBHSA-N	C3H7NO4Se	C([C@@H](C(=O)O)N)[Se](=O)O	NA	141.2989733
Selenocysteine seleninic acid|C05705	245.9522291	-1	[M+HCOO]-	CNQFMZMZJWKKEH-REOHCLBHSA-N	C3H7NO4Se	C([C@@H](C(=O)O)N)[Se](=O)O	NA	144.3235117
Se-Propenylselenocysteine Se-oxide|C05706	223.9831146	-1	[M-H]-	QIFLCDIYNONQHT-FTJYXMLISA-N	C6H11NO3Se	C/C=C/[Se](=O)C[C@@H](C(=O)O)N	NA	144.8639896
Se-Propenylselenocysteine Se-oxide|C05706	245.9651146	-1	[M+Na-2H]-	QIFLCDIYNONQHT-FTJYXMLISA-N	C6H11NO3Se	C/C=C/[Se](=O)C[C@@H](C(=O)O)N	NA	146.9208549
Se-Propenylselenocysteine Se-oxide|C05706	269.9886146	-1	[M+HCOO]-	QIFLCDIYNONQHT-FTJYXMLISA-N	C6H11NO3Se	C/C=C/[Se](=O)C[C@@H](C(=O)O)N	NA	149.2389929
Selenohomocystine|C05707	362.9367497	-1	[M-H]-	NBQXBIDZPLKFHR-WDSKDSINSA-N	C8H16N2O4Se2	C(C[Se][Se]CC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	156.6759255
Selenohomocystine|C05707	384.9187497	-1	[M+Na-2H]-	NBQXBIDZPLKFHR-WDSKDSINSA-N	C8H16N2O4Se2	C(C[Se][Se]CC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	157.6045455
Selenohomocystine|C05707	408.9422497	-1	[M+HCOO]-	NBQXBIDZPLKFHR-WDSKDSINSA-N	C8H16N2O4Se2	C(C[Se][Se]CC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	158.7284873
Selenomethionine Se-oxide|C05708	211.9831146	-1	[M-H]-	KGXZPWNBFWCDRF-YGVKFDHGSA-N	C5H11NO3Se	C[Se](=O)CC[C@@H](C(=O)O)N	NA	145.0980762
Selenomethionine Se-oxide|C05708	233.9651146	-1	[M+Na-2H]-	KGXZPWNBFWCDRF-YGVKFDHGSA-N	C5H11NO3Se	C[Se](=O)CC[C@@H](C(=O)O)N	NA	147.3805976
Selenomethionine Se-oxide|C05708	257.9886146	-1	[M+HCOO]-	KGXZPWNBFWCDRF-YGVKFDHGSA-N	C5H11NO3Se	C[Se](=O)CC[C@@H](C(=O)O)N	NA	149.9418298
gamma-Glutamyl-beta-cyanoalanine|C05711	242.0782206	-1	[M-H]-	QUAADUAOVLZBJM-WDSKDSINSA-N	C9H13N3O5	C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	151.4436799
gamma-Glutamyl-beta-cyanoalanine|C05711	264.0602206	-1	[M+Na-2H]-	QUAADUAOVLZBJM-WDSKDSINSA-N	C9H13N3O5	C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	151.8752736
gamma-Glutamyl-beta-cyanoalanine|C05711	288.0837206	-1	[M+HCOO]-	QUAADUAOVLZBJM-WDSKDSINSA-N	C9H13N3O5	C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	152.4444039
alpha-Aminopropiononitrile|C05714	69.04579824	-1	[M-H]-	UAMZETBJZRERCQ-UHFFFAOYSA-N	C3H6N2	CC(C#N)N	Alpha-aminonitriles	128.804961
alpha-Aminopropiononitrile|C05714	91.02779824	-1	[M+Na-2H]-	UAMZETBJZRERCQ-UHFFFAOYSA-N	C3H6N2	CC(C#N)N	Alpha-aminonitriles	134.3807362
alpha-Aminopropiononitrile|C05714	115.0512982	-1	[M+HCOO]-	UAMZETBJZRERCQ-UHFFFAOYSA-N	C3H6N2	CC(C#N)N	Alpha-aminonitriles	140.4984973
gamma-Amino-gamma-cyanobutanoate|C05715	127.0512776	-1	[M-H]-	DXWQLTOXWVWMOH-UHFFFAOYSA-N	C5H8N2O2	C(CC(=O)O)C(C#N)N	Gamma amino acids and derivatives	124.8529537
gamma-Amino-gamma-cyanobutanoate|C05715	149.0332776	-1	[M+Na-2H]-	DXWQLTOXWVWMOH-UHFFFAOYSA-N	C5H8N2O2	C(CC(=O)O)C(C#N)N	Gamma amino acids and derivatives	127.4541005
gamma-Amino-gamma-cyanobutanoate|C05715	173.0567776	-1	[M+HCOO]-	DXWQLTOXWVWMOH-UHFFFAOYSA-N	C5H8N2O2	C(CC(=O)O)C(C#N)N	Gamma amino acids and derivatives	130.3518873
alpha-Amino-gamma-cyanobutanoate|C05717	127.0512776	-1	[M-H]-	VZSTVUJXUYNIOQ-UHFFFAOYSA-N	C5H8N2O2	C(CC(C(=O)O)N)C#N	Alpha amino acids	124.8529537
alpha-Amino-gamma-cyanobutanoate|C05717	149.0332776	-1	[M+Na-2H]-	VZSTVUJXUYNIOQ-UHFFFAOYSA-N	C5H8N2O2	C(CC(C(=O)O)N)C#N	Alpha amino acids	127.4541005
alpha-Amino-gamma-cyanobutanoate|C05717	173.0567776	-1	[M+HCOO]-	VZSTVUJXUYNIOQ-UHFFFAOYSA-N	C5H8N2O2	C(CC(C(=O)O)N)C#N	Alpha amino acids	130.3518873
Reduced 2,6-Dichlorophenolindophenol|C05720	267.993734	-1	[M-H]-	IFTGQCOAUCEONK-UHFFFAOYSA-N	C12H9Cl2NO2	C1=CC(=CC=C1NC2=CC(=C(C(=C2)Cl)O)Cl)O	Dichlorobenzenes	150.8652297
Reduced 2,6-Dichlorophenolindophenol|C05720	289.975734	-1	[M+Na-2H]-	IFTGQCOAUCEONK-UHFFFAOYSA-N	C12H9Cl2NO2	C1=CC(=CC=C1NC2=CC(=C(C(=C2)Cl)O)Cl)O	Dichlorobenzenes	150.4045161
Reduced 2,6-Dichlorophenolindophenol|C05720	313.999234	-1	[M+HCOO]-	IFTGQCOAUCEONK-UHFFFAOYSA-N	C12H9Cl2NO2	C1=CC(=CC=C1NC2=CC(=C(C(=C2)Cl)O)Cl)O	Dichlorobenzenes	150.0007945
Leucomethylene blue|C05721	284.1226688	-1	[M-H]-	QTWZICCBKBYHDM-UHFFFAOYSA-N	C16H19N3S	CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C	Phenothiazines	170.8614686
Leucomethylene blue|C05721	306.1046688	-1	[M+Na-2H]-	QTWZICCBKBYHDM-UHFFFAOYSA-N	C16H19N3S	CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C	Phenothiazines	170.3282822
Leucomethylene blue|C05721	330.1281688	-1	[M+HCOO]-	QTWZICCBKBYHDM-UHFFFAOYSA-N	C16H19N3S	CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C	Phenothiazines	169.8616103
Glutathionylspermidine|C05730	433.2238395	-1	[M-H]-	NEDQLXHBVHSKNV-STQMWFEESA-N	C17H34N6O5S	C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN	Oligopeptides	200.598624
Glutathionylspermidine|C05730	455.2058395	-1	[M+Na-2H]-	NEDQLXHBVHSKNV-STQMWFEESA-N	C17H34N6O5S	C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN	Oligopeptides	201.4624977
Glutathionylspermidine|C05730	479.2293395	-1	[M+HCOO]-	NEDQLXHBVHSKNV-STQMWFEESA-N	C17H34N6O5S	C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN	Oligopeptides	202.5563915
3-Ketosucrose|C05731	339.0932616	-1	[M-H]-	CUKZGOBWGGOLIQ-QRDRGOPVSA-N	C12H20O11	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O	C-glycosyl compounds	173.0537988
3-Ketosucrose|C05731	361.0752616	-1	[M+Na-2H]-	CUKZGOBWGGOLIQ-QRDRGOPVSA-N	C12H20O11	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O	C-glycosyl compounds	172.5127142
3-Ketosucrose|C05731	385.0987616	-1	[M+HCOO]-	CUKZGOBWGGOLIQ-QRDRGOPVSA-N	C12H20O11	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O	C-glycosyl compounds	172.0491988
Uroporphyrinogen I|C05766	835.2679317	-1	[M-H]-	QTTNOSKSLATGQB-UHFFFAOYSA-N	C40H44N4O16	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	Porphyrins	270.8531106
Uroporphyrinogen I|C05766	857.2499317	-1	[M+Na-2H]-	QTTNOSKSLATGQB-UHFFFAOYSA-N	C40H44N4O16	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	Porphyrins	275.8074719
Uroporphyrinogen I|C05766	881.2734317	-1	[M+HCOO]-	QTTNOSKSLATGQB-UHFFFAOYSA-N	C40H44N4O16	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	Porphyrins	281.3089842
Uroporphyrin I|C05767	829.2209814	-1	[M-H]-	MOTVYDVWODTRDF-UHFFFAOYSA-N	C40H38N4O16	C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CCC(=O)O)CC(=O)O	Porphyrins	273.7198748
Uroporphyrin I|C05767	851.2029814	-1	[M+Na-2H]-	MOTVYDVWODTRDF-UHFFFAOYSA-N	C40H38N4O16	C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CCC(=O)O)CC(=O)O	Porphyrins	278.3655294
Uroporphyrin I|C05767	875.2264814	-1	[M+HCOO]-	MOTVYDVWODTRDF-UHFFFAOYSA-N	C40H38N4O16	C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CCC(=O)O)CC(=O)O	Porphyrins	283.5347432
Coproporphyrinogen I|C05768	659.3086147	-1	[M-H]-	WIUGGJKHYQIGNH-UHFFFAOYSA-N	C36H44N4O8	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O	Porphyrins	252.1799351
Coproporphyrinogen I|C05768	681.2906147	-1	[M+Na-2H]-	WIUGGJKHYQIGNH-UHFFFAOYSA-N	C36H44N4O8	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O	Porphyrins	255.6535152
Coproporphyrinogen I|C05768	705.3141147	-1	[M+HCOO]-	WIUGGJKHYQIGNH-UHFFFAOYSA-N	C36H44N4O8	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O	Porphyrins	259.597342
Coproporphyrin I|C05769	653.2616645	-1	[M-H]-	VCCUOZSDXVZCSK-UHFFFAOYSA-N	C36H38N4O8	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O	Porphyrins	250.0709264
Coproporphyrin I|C05769	675.2436645	-1	[M+Na-2H]-	VCCUOZSDXVZCSK-UHFFFAOYSA-N	C36H38N4O8	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O	Porphyrins	253.1232018
Coproporphyrin I|C05769	699.2671645	-1	[M+HCOO]-	VCCUOZSDXVZCSK-UHFFFAOYSA-N	C36H38N4O8	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O	Porphyrins	256.6110275
Coproporphyrin III|C05770	653.2616645	-1	[M-H]-	XNBNKCLBGTWWSD-UHFFFAOYSA-N	C36H38N4O8	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O	Porphyrins	250.3365568
Coproporphyrin III|C05770	675.2436645	-1	[M+Na-2H]-	XNBNKCLBGTWWSD-UHFFFAOYSA-N	C36H38N4O8	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O	Porphyrins	253.4284858
Coproporphyrin III|C05770	699.2671645	-1	[M+HCOO]-	XNBNKCLBGTWWSD-UHFFFAOYSA-N	C36H38N4O8	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O	Porphyrins	256.9588213
Precorrin 3A|C05772	877.3148819	-1	[M-H]-	VNBNVFSXZUYRKF-CTCWJKKCSA-N	C43H50N4O16	C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\3/[C@@]([C@@H](/C(=C/C4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O	Tetrapyrroles and derivatives	272.1217528
Precorrin 3A|C05772	899.2968819	-1	[M+Na-2H]-	VNBNVFSXZUYRKF-CTCWJKKCSA-N	C43H50N4O16	C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\3/[C@@]([C@@H](/C(=C/C4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O	Tetrapyrroles and derivatives	277.6328804
Precorrin 3A|C05772	923.3203819	-1	[M+HCOO]-	VNBNVFSXZUYRKF-CTCWJKKCSA-N	C43H50N4O16	C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\3/[C@@]([C@@H](/C(=C/C4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O	Tetrapyrroles and derivatives	283.7206769
Cobyrinate|C05773	937.328673	-1	[M-H]-	ZRAQEEAQQLYOBK-OKJGWHJPSA-M	C45H59CoN4O14	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O.[Co+2]	NA	284.0296495
Cobyrinate|C05773	959.310673	-1	[M+Na-2H]-	ZRAQEEAQQLYOBK-OKJGWHJPSA-M	C45H59CoN4O14	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O.[Co+2]	NA	290.0832967
Cobyrinate|C05773	983.334173	-1	[M+HCOO]-	ZRAQEEAQQLYOBK-OKJGWHJPSA-M	C45H59CoN4O14	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O.[Co+2]	NA	296.7382117
Cobinamide|C05774	988.4824288	-1	[M-H]-	PXDAWRNZFADHCM-FGSUPGCXSA-M	C48H72CoN11O8	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)/C)(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.[Co]	NA	295.3697663
Cobinamide|C05774	1010.464429	-1	[M+Na-2H]-	PXDAWRNZFADHCM-FGSUPGCXSA-M	C48H72CoN11O8	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)/C)(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.[Co]	NA	302.2513963
Cobinamide|C05774	1034.487929	-1	[M+HCOO]-	PXDAWRNZFADHCM-FGSUPGCXSA-M	C48H72CoN11O8	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)/C)(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.[Co]	NA	309.765198
alpha-Ribazole|C05775	277.1193572	-1	[M-H]-	HLRUKOJSWOKCPP-SYQHCUMBSA-N	C14H18N2O4	CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Benzimidazole ribonucleosides and ribonucleotides	166.7830746
alpha-Ribazole|C05775	299.1013572	-1	[M+Na-2H]-	HLRUKOJSWOKCPP-SYQHCUMBSA-N	C14H18N2O4	CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Benzimidazole ribonucleosides and ribonucleotides	166.6317949
alpha-Ribazole|C05775	323.1248572	-1	[M+HCOO]-	HLRUKOJSWOKCPP-SYQHCUMBSA-N	C14H18N2O4	CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Benzimidazole ribonucleosides and ribonucleotides	166.5818851
Coenzyme F430|C05777	904.279454	-1	[M-H]-	XLFIRMYGVLUNOY-SXMZNAGASA-M	C42H51N6NiO13	C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)/C(=C/7\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]7)CC(=O)O)CCC(=O)O)/C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni+2]	NA	285.9904909
Coenzyme F430|C05777	926.261454	-1	[M+Na-2H]-	XLFIRMYGVLUNOY-SXMZNAGASA-M	C42H51N6NiO13	C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)/C(=C/7\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]7)CC(=O)O)CCC(=O)O)/C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni+2]	NA	290.745839
Coenzyme F430|C05777	950.284954	-1	[M+HCOO]-	XLFIRMYGVLUNOY-SXMZNAGASA-M	C42H51N6NiO13	C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)/C(=C/7\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]7)CC(=O)O)CCC(=O)O)/C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni+2]	NA	296.033281
Sirohydrochlorin|C05778	861.2835818	-1	[M-H]-	AVBHZKNQGDKVEA-ZTKUHGNGSA-N	C42H46N4O16	C[C@@]1([C@@H](C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O	Tetrapyrroles and derivatives	276.5435075
Sirohydrochlorin|C05778	883.2655818	-1	[M+Na-2H]-	AVBHZKNQGDKVEA-ZTKUHGNGSA-N	C42H46N4O16	C[C@@]1([C@@H](C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O	Tetrapyrroles and derivatives	281.7219964
Sirohydrochlorin|C05778	907.2890818	-1	[M+HCOO]-	AVBHZKNQGDKVEA-ZTKUHGNGSA-N	C42H46N4O16	C[C@@]1([C@@H](C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O	Tetrapyrroles and derivatives	287.4578509
(3Z)-Phycocyanobilin|C05786	585.2718352	-1	[M-H]-	NNMALANKTSRILL-ZUTFDUMMSA-N	C33H38N4O6	CCC1=C(C(=NC1=O)/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\4/C(=C\C)/[C@H](C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C	Bilirubins	244.1598248
(3Z)-Phycocyanobilin|C05786	607.2538352	-1	[M+Na-2H]-	NNMALANKTSRILL-ZUTFDUMMSA-N	C33H38N4O6	CCC1=C(C(=NC1=O)/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\4/C(=C\C)/[C@H](C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C	Bilirubins	247.4931723
(3Z)-Phycocyanobilin|C05786	631.2773352	-1	[M+HCOO]-	NNMALANKTSRILL-ZUTFDUMMSA-N	C33H38N4O6	CCC1=C(C(=NC1=O)/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\4/C(=C\C)/[C@H](C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C	Bilirubins	251.2931972
Bilirubin beta-diglucuronide|C05787	935.3203612	-1	[M-H]-	SCJLWMXOOYZBTH-BTVQFETGSA-N	C45H52N4O18	CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)/C=C\6/C(=C(C(=O)N6)C=C)C	Bilirubins	286.1850531
Bilirubin beta-diglucuronide|C05787	957.3023612	-1	[M+Na-2H]-	SCJLWMXOOYZBTH-BTVQFETGSA-N	C45H52N4O18	CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)/C=C\6/C(=C(C(=O)N6)C=C)C	Bilirubins	292.3803371
Bilirubin beta-diglucuronide|C05787	981.3258612	-1	[M+HCOO]-	SCJLWMXOOYZBTH-BTVQFETGSA-N	C45H52N4O18	CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)/C=C\6/C(=C(C(=O)N6)C=C)C	Bilirubins	299.1834521
L-Urobilinogen|C05789	595.3500856	-1	[M-H]-	VKGRRZVYCXLHII-UHFFFAOYSA-N	C33H48N4O6	CCC1C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	239.5430073
L-Urobilinogen|C05789	617.3320856	-1	[M+Na-2H]-	VKGRRZVYCXLHII-UHFFFAOYSA-N	C33H48N4O6	CCC1C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	243.5503345
L-Urobilinogen|C05789	641.3555856	-1	[M+HCOO]-	VKGRRZVYCXLHII-UHFFFAOYSA-N	C33H48N4O6	CCC1C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	248.081395
I-Urobilinogen|C05790	591.3187855	-1	[M-H]-	OBHRVMZSZIDDEK-UHFFFAOYSA-N	C33H44N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	243.9223385
I-Urobilinogen|C05790	613.3007855	-1	[M+Na-2H]-	OBHRVMZSZIDDEK-UHFFFAOYSA-N	C33H44N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	247.4866093
I-Urobilinogen|C05790	637.3242855	-1	[M+HCOO]-	OBHRVMZSZIDDEK-UHFFFAOYSA-N	C33H44N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	251.5389293
D-Urobilinogen|C05791	589.3031354	-1	[M-H]-	KSQFFJKKJAEKTB-UHFFFAOYSA-N	C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	243.9525759
D-Urobilinogen|C05791	611.2851354	-1	[M+Na-2H]-	KSQFFJKKJAEKTB-UHFFFAOYSA-N	C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	247.3146604
D-Urobilinogen|C05791	635.3086354	-1	[M+HCOO]-	KSQFFJKKJAEKTB-UHFFFAOYSA-N	C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	251.1482902
L-Urobilin|C05793	593.3344356	-1	[M-H]-	TYOWQSLRVAUSMI-WKULSOCRSA-N	C33H46N4O6	CCC1C(C(=O)NC1CC2=N/C(=C/C3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)/C(=C2C)CCC(=O)O)C	Bilirubins	239.8886428
L-Urobilin|C05793	615.3164356	-1	[M+Na-2H]-	TYOWQSLRVAUSMI-WKULSOCRSA-N	C33H46N4O6	CCC1C(C(=O)NC1CC2=N/C(=C/C3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)/C(=C2C)CCC(=O)O)C	Bilirubins	243.8079204
L-Urobilin|C05793	639.3399356	-1	[M+HCOO]-	TYOWQSLRVAUSMI-WKULSOCRSA-N	C33H46N4O6	CCC1C(C(=O)NC1CC2=N/C(=C/C3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)/C(=C2C)CCC(=O)O)C	Bilirubins	248.2428372
Urobilin|C05794	589.3031354	-1	[M-H]-	KDCCOOGTVSRCHX-RWPZCVJISA-N	C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)/C=C/3\C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	243.4540117
Urobilin|C05794	611.2851354	-1	[M+Na-2H]-	KDCCOOGTVSRCHX-RWPZCVJISA-N	C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)/C=C/3\C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	247.0418577
Urobilin|C05794	635.3086354	-1	[M+HCOO]-	KDCCOOGTVSRCHX-RWPZCVJISA-N	C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)/C=C/3\C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	251.1181237
D-Urobilin|C05795	587.2874853	-1	[M-H]-	DOKCNDVEPDZOJQ-RWPZCVJISA-N	C33H40N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)/C=C/3\C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	243.7668133
D-Urobilin|C05795	609.2694853	-1	[M+Na-2H]-	DOKCNDVEPDZOJQ-RWPZCVJISA-N	C33H40N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)/C=C/3\C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	247.1760834
D-Urobilin|C05795	633.2929853	-1	[M+HCOO]-	DOKCNDVEPDZOJQ-RWPZCVJISA-N	C33H40N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)/C=C/3\C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	251.0590984
Pheophytin a|C05797	869.5586221	-1	[M-H]-	DQVGVYRSVYCJRR-AXRVZGOCSA-N	C55H74N4O5	CCC1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C	Chlorins	273.1704616
Pheophytin a|C05797	891.5406221	-1	[M+Na-2H]-	DQVGVYRSVYCJRR-AXRVZGOCSA-N	C55H74N4O5	CCC1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C	Chlorins	279.0432057
Pheophytin a|C05797	915.5641221	-1	[M+HCOO]-	DQVGVYRSVYCJRR-AXRVZGOCSA-N	C55H74N4O5	CCC1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C	Chlorins	285.5164008
Bacteriopheophytin|C05798	887.5691868	-1	[M-H]-	KWOZSBGNAHVCKG-WFDCHTCOSA-N	C55H76N4O6	CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)N6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C	Tetrapyrroles and derivatives	265.4058309
Bacteriopheophytin|C05798	909.5511868	-1	[M+Na-2H]-	KWOZSBGNAHVCKG-WFDCHTCOSA-N	C55H76N4O6	CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)N6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C	Tetrapyrroles and derivatives	271.6890883
Bacteriopheophytin|C05798	933.5746868	-1	[M+HCOO]-	KWOZSBGNAHVCKG-WFDCHTCOSA-N	C55H76N4O6	CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)N6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C	Tetrapyrroles and derivatives	278.5893402
2-Hexaprenylphenol|C05800	501.4101668	-1	[M-H]-	SWYAYSXDWCPYPJ-DUBIXASGSA-N	C36H54O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC=CC=C1O)/C)/C)/C)/C)/C)C	Polyprenylphenols	215.6403207
2-Hexaprenylphenol|C05800	523.3921668	-1	[M+Na-2H]-	SWYAYSXDWCPYPJ-DUBIXASGSA-N	C36H54O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC=CC=C1O)/C)/C)/C)/C)/C)C	Polyprenylphenols	218.1353045
2-Hexaprenylphenol|C05800	547.4156668	-1	[M+HCOO]-	SWYAYSXDWCPYPJ-DUBIXASGSA-N	C36H54O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC=CC=C1O)/C)/C)/C)/C)/C)C	Polyprenylphenols	221.0391955
2-Hexaprenyl-6-hydroxyphenol|C05801	517.4050814	-1	[M-H]-	LXZAKEGPNJYZBT-LSRIWWPWSA-N	C36H54O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)O)O)/C)/C)/C)/C)/C)C	Polyprenylbenzene-1,2-diols	218.1505033
2-Hexaprenyl-6-hydroxyphenol|C05801	539.3870814	-1	[M+Na-2H]-	LXZAKEGPNJYZBT-LSRIWWPWSA-N	C36H54O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)O)O)/C)/C)/C)/C)/C)C	Polyprenylbenzene-1,2-diols	220.9540563
2-Hexaprenyl-6-hydroxyphenol|C05801	563.4105814	-1	[M+HCOO]-	LXZAKEGPNJYZBT-LSRIWWPWSA-N	C36H54O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)O)O)/C)/C)/C)/C)/C)C	Polyprenylbenzene-1,2-diols	224.1933947
2-Hexaprenyl-6-methoxyphenol|C05802	531.4207315	-1	[M-H]-	WVPRAWNIVDFQBO-DUBIXASGSA-N	C37H56O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)C	2-polyprenyl-6-methoxyphenols	222.1012762
2-Hexaprenyl-6-methoxyphenol|C05802	553.4027315	-1	[M+Na-2H]-	WVPRAWNIVDFQBO-DUBIXASGSA-N	C37H56O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)C	2-polyprenyl-6-methoxyphenols	225.0297431
2-Hexaprenyl-6-methoxyphenol|C05802	577.4262315	-1	[M+HCOO]-	WVPRAWNIVDFQBO-DUBIXASGSA-N	C37H56O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)C	2-polyprenyl-6-methoxyphenols	228.4024689
2-Hexaprenyl-6-methoxy-1,4-benzoquinone|C05803	545.399996	-1	[M-H]-	SCPRZSDIZDIQOW-FRICUITQSA-N	C37H54O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C1=O)OC)/C)/C)/C)/C)/C)C	Polyprenylbenzoquinones	225.6134067
2-Hexaprenyl-6-methoxy-1,4-benzoquinone|C05803	567.381996	-1	[M+Na-2H]-	SCPRZSDIZDIQOW-FRICUITQSA-N	C37H54O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C1=O)OC)/C)/C)/C)/C)/C)C	Polyprenylbenzoquinones	229.65092
2-Hexaprenyl-6-methoxy-1,4-benzoquinone|C05803	591.405496	-1	[M+HCOO]-	SCPRZSDIZDIQOW-FRICUITQSA-N	C37H54O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C1=O)OC)/C)/C)/C)/C)/C)C	Polyprenylbenzoquinones	234.2299217
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05804	559.4156461	-1	[M-H]-	RLVSEUWSBSQQOE-NSUIJKAQSA-N	C38H56O3	CC1=C(C(=O)C(=CC1=O)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Polyprenylbenzoquinones	227.8241659
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05804	581.3976461	-1	[M+Na-2H]-	RLVSEUWSBSQQOE-NSUIJKAQSA-N	C38H56O3	CC1=C(C(=O)C(=CC1=O)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Polyprenylbenzoquinones	231.8430713
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05804	605.4211461	-1	[M+HCOO]-	RLVSEUWSBSQQOE-NSUIJKAQSA-N	C38H56O3	CC1=C(C(=O)C(=CC1=O)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Polyprenylbenzoquinones	236.3996469
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05805	575.4105607	-1	[M-H]-	IALHZQNPELKEGE-HGJBZHBGSA-N	C38H56O4	CC1=C(C(=C(C(=O)C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Sesterterpenoids	232.1984354
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05805	597.3925607	-1	[M+Na-2H]-	IALHZQNPELKEGE-HGJBZHBGSA-N	C38H56O4	CC1=C(C(=C(C(=O)C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Sesterterpenoids	236.5819817
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05805	621.4160607	-1	[M+HCOO]-	IALHZQNPELKEGE-HGJBZHBGSA-N	C38H56O4	CC1=C(C(=C(C(=O)C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Sesterterpenoids	241.5323164
3-Octaprenyl-4-hydroxybenzoate|C05809	681.5251967	-1	[M-H]-	UTIBHEBNILDQKX-LQOKPSQISA-N	C47H70O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	251.0664093
3-Octaprenyl-4-hydroxybenzoate|C05809	703.5071967	-1	[M+Na-2H]-	UTIBHEBNILDQKX-LQOKPSQISA-N	C47H70O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	254.511185
3-Octaprenyl-4-hydroxybenzoate|C05809	727.5306967	-1	[M+HCOO]-	UTIBHEBNILDQKX-LQOKPSQISA-N	C47H70O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	258.3906133
2-Octaprenylphenol|C05810	637.5353674	-1	[M-H]-	VUNQJPPPTJIREN-CMAXTTDKSA-N	C46H70O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC=CC=C1O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	252.5843311
2-Octaprenylphenol|C05810	659.5173674	-1	[M+Na-2H]-	VUNQJPPPTJIREN-CMAXTTDKSA-N	C46H70O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC=CC=C1O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	255.4553367
2-Octaprenylphenol|C05810	683.5408674	-1	[M+HCOO]-	VUNQJPPPTJIREN-CMAXTTDKSA-N	C46H70O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC=CC=C1O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	258.7164638
2-Octaprenyl-6-hydroxyphenol|C05811	653.530282	-1	[M-H]-	YNPGYMZVNLIZLD-BQFKTQOQSA-N	C46H70O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)O)O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylbenzene-1,2-diols	251.2714128
2-Octaprenyl-6-hydroxyphenol|C05811	675.512282	-1	[M+Na-2H]-	YNPGYMZVNLIZLD-BQFKTQOQSA-N	C46H70O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)O)O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylbenzene-1,2-diols	254.4727702
2-Octaprenyl-6-hydroxyphenol|C05811	699.535782	-1	[M+HCOO]-	YNPGYMZVNLIZLD-BQFKTQOQSA-N	C46H70O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)O)O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylbenzene-1,2-diols	258.0926817
2-Octaprenyl-6-methoxyphenol|C05812	667.5459321	-1	[M-H]-	MARGKPIMNMASKJ-CMAXTTDKSA-N	C47H72O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	255.2376798
2-Octaprenyl-6-methoxyphenol|C05812	689.5279321	-1	[M+Na-2H]-	MARGKPIMNMASKJ-CMAXTTDKSA-N	C47H72O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	258.3803213
2-Octaprenyl-6-methoxyphenol|C05812	713.5514321	-1	[M+HCOO]-	MARGKPIMNMASKJ-CMAXTTDKSA-N	C47H72O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylphenols	261.9307258
2-Octaprenyl-6-methoxy-1,4-benzoquinone|C05813	681.5251967	-1	[M-H]-	AFTBILPWMUSGIN-MYCGWMCTSA-N	C47H70O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C1=O)OC)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylbenzoquinones	243.6010535
2-Octaprenyl-6-methoxy-1,4-benzoquinone|C05813	703.5071967	-1	[M+Na-2H]-	AFTBILPWMUSGIN-MYCGWMCTSA-N	C47H70O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C1=O)OC)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylbenzoquinones	248.2972165
2-Octaprenyl-6-methoxy-1,4-benzoquinone|C05813	727.5306967	-1	[M+HCOO]-	AFTBILPWMUSGIN-MYCGWMCTSA-N	C47H70O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C1=O)OC)/C)/C)/C)/C)/C)/C)/C)C	Polyprenylbenzoquinones	253.540497
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05814	695.5408467	-1	[M-H]-	FLYBTLROCQBHMR-KFSSTAEESA-N	C48H72O3	CC1=C(C(=O)C(=CC1=O)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Polyprenylbenzoquinones	246.6487986
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05814	717.5228467	-1	[M+Na-2H]-	FLYBTLROCQBHMR-KFSSTAEESA-N	C48H72O3	CC1=C(C(=O)C(=CC1=O)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Polyprenylbenzoquinones	251.097257
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05814	741.5463467	-1	[M+HCOO]-	FLYBTLROCQBHMR-KFSSTAEESA-N	C48H72O3	CC1=C(C(=O)C(=CC1=O)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Polyprenylbenzoquinones	256.0664818
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05815	711.5357614	-1	[M-H]-	DQJWFZUHRQXFGB-WDXILIIOSA-N	C48H72O4	CC1=C(C(=C(C(=O)C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Polyterpenoids	247.9883663
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05815	733.5177614	-1	[M+Na-2H]-	DQJWFZUHRQXFGB-WDXILIIOSA-N	C48H72O4	CC1=C(C(=C(C(=O)C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Polyterpenoids	252.8794146
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05815	757.5412614	-1	[M+HCOO]-	DQJWFZUHRQXFGB-WDXILIIOSA-N	C48H72O4	CC1=C(C(=C(C(=O)C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Polyterpenoids	258.3264018
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate|C05817	239.0560882	-1	[M-H]-	QJYRAJSESKVEAE-PSASIEDQSA-N	C11H12O6	C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O	Gamma-keto acids and derivatives	150.8016086
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate|C05817	261.0380882	-1	[M+Na-2H]-	QJYRAJSESKVEAE-PSASIEDQSA-N	C11H12O6	C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O	Gamma-keto acids and derivatives	150.998331
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate|C05817	285.0615882	-1	[M+HCOO]-	QJYRAJSESKVEAE-PSASIEDQSA-N	C11H12O6	C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O	Gamma-keto acids and derivatives	151.3170025
(L-Seryl)adenylate|C05820	433.087813	-1	[M-H]-	UVSYURUCZPPUQD-VQPBACBFSA-N	C13H19N6O9P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@@H](CO)N)O)O	5'-acylphosphoadenosines	188.9577905
(L-Seryl)adenylate|C05820	455.069813	-1	[M+Na-2H]-	UVSYURUCZPPUQD-VQPBACBFSA-N	C13H19N6O9P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@@H](CO)N)O)O	5'-acylphosphoadenosines	188.8643436
(L-Seryl)adenylate|C05820	479.093313	-1	[M+HCOO]-	UVSYURUCZPPUQD-VQPBACBFSA-N	C13H19N6O9P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@@H](CO)N)O)O	5'-acylphosphoadenosines	188.9045141
Enterochelin|C05821	668.1369174	-1	[M-H]-	SERBHKJMVBATSJ-BZSNNMDCSA-N	C30H27N3O15	C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O	Cyclic depsipeptides	229.7903779
Enterochelin|C05821	690.1189174	-1	[M+Na-2H]-	SERBHKJMVBATSJ-BZSNNMDCSA-N	C30H27N3O15	C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O	Cyclic depsipeptides	231.8410223
Enterochelin|C05821	714.1424174	-1	[M+HCOO]-	SERBHKJMVBATSJ-BZSNNMDCSA-N	C30H27N3O15	C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O	Cyclic depsipeptides	234.2139503
3'-CMP|C05822	322.0445512	-1	[M-H]-	UOOOPKANIPLQPU-XVFCMESISA-N	C9H14N3O8P	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O	Ribonucleoside 3'-phosphates	163.8653628
3'-CMP|C05822	344.0265512	-1	[M+Na-2H]-	UOOOPKANIPLQPU-XVFCMESISA-N	C9H14N3O8P	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O	Ribonucleoside 3'-phosphates	163.7077299
3'-CMP|C05822	368.0500512	-1	[M+HCOO]-	UOOOPKANIPLQPU-XVFCMESISA-N	C9H14N3O8P	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O	Ribonucleoside 3'-phosphates	163.6516657
3-Mercaptolactate|C05823	120.9964651	-1	[M-H]-	OLQOVQTWRIJPRE-REOHCLBHSA-N	C3H6O3S	C([C@@H](C(=O)O)O)S	Monosaccharides	128.4287796
3-Mercaptolactate|C05823	142.9784651	-1	[M+Na-2H]-	OLQOVQTWRIJPRE-REOHCLBHSA-N	C3H6O3S	C([C@@H](C(=O)O)O)S	Monosaccharides	132.3425909
3-Mercaptolactate|C05823	167.0019651	-1	[M+HCOO]-	OLQOVQTWRIJPRE-REOHCLBHSA-N	C3H6O3S	C([C@@H](C(=O)O)O)S	Monosaccharides	136.6574097
S-Sulfo-L-cysteine|C05824	199.9692644	-1	[M-H]-	NOKPBJYHPHHWAN-REOHCLBHSA-N	C3H7NO5S2	C([C@@H](C(=O)O)N)SS(=O)(=O)O	S-sulfo-L-cysteines	136.0886224
S-Sulfo-L-cysteine|C05824	221.9512644	-1	[M+Na-2H]-	NOKPBJYHPHHWAN-REOHCLBHSA-N	C3H7NO5S2	C([C@@H](C(=O)O)N)SS(=O)(=O)O	S-sulfo-L-cysteines	137.932865
S-Sulfo-L-cysteine|C05824	245.9747644	-1	[M+HCOO]-	NOKPBJYHPHHWAN-REOHCLBHSA-N	C3H7NO5S2	C([C@@H](C(=O)O)N)SS(=O)(=O)O	S-sulfo-L-cysteines	140.0116257
2-Amino-5-oxohexanoate|C05825	144.0665933	-1	[M-H]-	KSIJECNNZVKMJG-UHFFFAOYSA-N	C6H11NO3	CC(=O)CCC(C(=O)O)N	Alpha amino acids	128.645845
2-Amino-5-oxohexanoate|C05825	166.0485933	-1	[M+Na-2H]-	KSIJECNNZVKMJG-UHFFFAOYSA-N	C6H11NO3	CC(=O)CCC(C(=O)O)N	Alpha amino acids	130.8618833
2-Amino-5-oxohexanoate|C05825	190.0720933	-1	[M+HCOO]-	KSIJECNNZVKMJG-UHFFFAOYSA-N	C6H11NO3	CC(=O)CCC(C(=O)O)N	Alpha amino acids	133.3486545
Methylimidazole acetaldehyde|C05827	123.0563629	-1	[M-H]-	GCQHUBANENYTLB-UHFFFAOYSA-N	C6H8N2O	CN1C=C(N=C1)CC=O	N-substituted imidazoles	125.6017568
Methylimidazole acetaldehyde|C05827	145.0383629	-1	[M+Na-2H]-	GCQHUBANENYTLB-UHFFFAOYSA-N	C6H8N2O	CN1C=C(N=C1)CC=O	N-substituted imidazoles	127.7610346
Methylimidazole acetaldehyde|C05827	169.0618629	-1	[M+HCOO]-	GCQHUBANENYTLB-UHFFFAOYSA-N	C6H8N2O	CN1C=C(N=C1)CC=O	N-substituted imidazoles	130.1770398
Methylimidazoleacetic acid|C05828	139.0512776	-1	[M-H]-	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	C6H8N2O2	CN1C=C(N=C1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	127.6407959
Methylimidazoleacetic acid|C05828	161.0332776	-1	[M+Na-2H]-	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	C6H8N2O2	CN1C=C(N=C1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	129.4114496
Methylimidazoleacetic acid|C05828	185.0567776	-1	[M+HCOO]-	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	C6H8N2O2	CN1C=C(N=C1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	131.4069373
N-Carbamyl-L-glutamate|C05829	189.0516715	-1	[M-H]-	LCQLHJZYVOQKHU-VKHMYHEASA-N	C6H10N2O5	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N	Glutamic acid and derivatives	135.652137
N-Carbamyl-L-glutamate|C05829	211.0336715	-1	[M+Na-2H]-	LCQLHJZYVOQKHU-VKHMYHEASA-N	C6H10N2O5	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N	Glutamic acid and derivatives	136.8568953
N-Carbamyl-L-glutamate|C05829	235.0571715	-1	[M+HCOO]-	LCQLHJZYVOQKHU-VKHMYHEASA-N	C6H10N2O5	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N	Glutamic acid and derivatives	138.2492334
8-Methoxykynurenate|C05830	218.0458578	-1	[M-H]-	BXZSKDOPGDPDEG-UHFFFAOYSA-N	C11H9NO4	COC1=CC=CC2=C1NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	145.7438322
8-Methoxykynurenate|C05830	240.0278578	-1	[M+Na-2H]-	BXZSKDOPGDPDEG-UHFFFAOYSA-N	C11H9NO4	COC1=CC=CC2=C1NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	145.6010391
8-Methoxykynurenate|C05830	264.0513578	-1	[M+HCOO]-	BXZSKDOPGDPDEG-UHFFFAOYSA-N	C11H9NO4	COC1=CC=CC2=C1NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	145.5426927
3-Methoxyanthranilate|C05831	166.0509432	-1	[M-H]-	SXOPCLUOUFQBJV-UHFFFAOYSA-N	C8H9NO3	COC1=CC=CC(=C1N)C(=O)O	M-methoxybenzoic acids and derivatives	132.730569
3-Methoxyanthranilate|C05831	188.0329432	-1	[M+Na-2H]-	SXOPCLUOUFQBJV-UHFFFAOYSA-N	C8H9NO3	COC1=CC=CC(=C1N)C(=O)O	M-methoxybenzoic acids and derivatives	133.8468842
3-Methoxyanthranilate|C05831	212.0564432	-1	[M+HCOO]-	SXOPCLUOUFQBJV-UHFFFAOYSA-N	C8H9NO3	COC1=CC=CC(=C1N)C(=O)O	M-methoxybenzoic acids and derivatives	135.1386666
5-Hydroxyindoleacetylglycine|C05832	247.072407	-1	[M-H]-	LFUCRBSGQMAKCO-UHFFFAOYSA-N	C12H12N2O4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	156.3664723
5-Hydroxyindoleacetylglycine|C05832	269.054407	-1	[M+Na-2H]-	LFUCRBSGQMAKCO-UHFFFAOYSA-N	C12H12N2O4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	156.2379656
5-Hydroxyindoleacetylglycine|C05832	293.077907	-1	[M+HCOO]-	LFUCRBSGQMAKCO-UHFFFAOYSA-N	C12H12N2O4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	156.2057619
3-Methyldioxyindole|C05834	162.0560286	-1	[M-H]-	XCHBYBKNFIOSBB-UHFFFAOYSA-N	C9H9NO2	CC1(C2=CC=CC=C2NC1=O)O	Indolines	133.0373938
3-Methyldioxyindole|C05834	184.0380286	-1	[M+Na-2H]-	XCHBYBKNFIOSBB-UHFFFAOYSA-N	C9H9NO2	CC1(C2=CC=CC=C2NC1=O)O	Indolines	133.7252862
3-Methyldioxyindole|C05834	208.0615286	-1	[M+HCOO]-	XCHBYBKNFIOSBB-UHFFFAOYSA-N	C9H9NO2	CC1(C2=CC=CC=C2NC1=O)O	Indolines	134.5518593
2-Formaminobenzoylacetate|C05835	206.0458578	-1	[M-H]-	ZGQVEYFFYPOUKD-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)O)NC=O	Alkyl-phenylketones	143.005602
2-Formaminobenzoylacetate|C05835	228.0278578	-1	[M+Na-2H]-	ZGQVEYFFYPOUKD-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)O)NC=O	Alkyl-phenylketones	143.3864626
2-Formaminobenzoylacetate|C05835	252.0513578	-1	[M+HCOO]-	ZGQVEYFFYPOUKD-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)O)NC=O	Alkyl-phenylketones	143.8938917
Glucobrassicin|C05837	447.0537224	-1	[M-H]-	DNDNWOWHUWNBCK-JZYAIQKZSA-N	C16H20N2O9S2	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	189.7466183
Glucobrassicin|C05837	469.0357224	-1	[M+Na-2H]-	DNDNWOWHUWNBCK-JZYAIQKZSA-N	C16H20N2O9S2	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	190.0821125
Glucobrassicin|C05837	493.0592224	-1	[M+HCOO]-	DNDNWOWHUWNBCK-JZYAIQKZSA-N	C16H20N2O9S2	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	190.59286
Iminoaspartate|C05840	130.0145577	-1	[M-H]-	NMUOATVLLQEYHI-UHFFFAOYSA-N	C4H5NO4	C(C(=N)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	122.3658971
Iminoaspartate|C05840	151.9965577	-1	[M+Na-2H]-	NMUOATVLLQEYHI-UHFFFAOYSA-N	C4H5NO4	C(C(=N)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	124.9827696
Iminoaspartate|C05840	176.0200577	-1	[M+HCOO]-	NMUOATVLLQEYHI-UHFFFAOYSA-N	C4H5NO4	C(C(=N)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	127.8914532
Nicotinate D-ribonucleoside|C05841	255.0748123	-1	[M-H]-	PUEDDPCUCPRQNY-ZYUZMQFOSA-O	C11H14NO6	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O	Glycosylamines	156.2665716
Nicotinate D-ribonucleoside|C05841	277.0568123	-1	[M+Na-2H]-	PUEDDPCUCPRQNY-ZYUZMQFOSA-O	C11H14NO6	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O	Glycosylamines	155.925001
Nicotinate D-ribonucleoside|C05841	301.0803123	-1	[M+HCOO]-	PUEDDPCUCPRQNY-ZYUZMQFOSA-O	C11H14NO6	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O	Glycosylamines	155.6556677
N1-Methyl-2-pyridone-5-carboxamide|C05842	151.0512776	-1	[M-H]-	JLQSXXWTCJPCBC-UHFFFAOYSA-N	C7H8N2O2	CN1C=C(C=CC1=O)C(=O)N	Nicotinamides	129.65355
N1-Methyl-2-pyridone-5-carboxamide|C05842	173.0332776	-1	[M+Na-2H]-	JLQSXXWTCJPCBC-UHFFFAOYSA-N	C7H8N2O2	CN1C=C(C=CC1=O)C(=O)N	Nicotinamides	131.0386868
N1-Methyl-2-pyridone-5-carboxamide|C05842	197.0567776	-1	[M+HCOO]-	JLQSXXWTCJPCBC-UHFFFAOYSA-N	C7H8N2O2	CN1C=C(C=CC1=O)C(=O)N	Nicotinamides	132.6193875
N1-Methyl-4-pyridone-5-carboxamide|C05843	151.0512776	-1	[M-H]-	KTLRWTOPTKGYQY-UHFFFAOYSA-N	C7H8N2O2	CN1C=CC(=O)C(=C1)C(=O)N	Nicotinamides	128.4789147
N1-Methyl-4-pyridone-5-carboxamide|C05843	173.0332776	-1	[M+Na-2H]-	KTLRWTOPTKGYQY-UHFFFAOYSA-N	C7H8N2O2	CN1C=CC(=O)C(=C1)C(=O)N	Nicotinamides	129.8710004
N1-Methyl-4-pyridone-5-carboxamide|C05843	197.0567776	-1	[M+HCOO]-	KTLRWTOPTKGYQY-UHFFFAOYSA-N	C7H8N2O2	CN1C=CC(=O)C(=C1)C(=O)N	Nicotinamides	131.4579913
5-L-Glutamyl-taurine|C05844	253.0499573	-1	[M-H]-	WGXUDTHMEITUBO-YFKPBYRVSA-N	C7H14N2O6S	C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N	Glutamine and derivatives	150.1056646
5-L-Glutamyl-taurine|C05844	275.0319573	-1	[M+Na-2H]-	WGXUDTHMEITUBO-YFKPBYRVSA-N	C7H14N2O6S	C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N	Glutamine and derivatives	150.783715
5-L-Glutamyl-taurine|C05844	299.0554573	-1	[M+HCOO]-	WGXUDTHMEITUBO-YFKPBYRVSA-N	C7H14N2O6S	C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N	Glutamine and derivatives	151.6209067
N-Acetyl-D-galactosaminyldiphosphoundecaprenol|C05845	1002.563051	-1	[M-H]-	ZKFSHNSNRONOEA-IBNKLXSASA-N	C54H87NO12P2	CC(=CCC/C(=C/C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	NA	275.7741379
N-Acetyl-D-galactosaminyldiphosphoundecaprenol|C05845	1024.545051	-1	[M+Na-2H]-	ZKFSHNSNRONOEA-IBNKLXSASA-N	C54H87NO12P2	CC(=CCC/C(=C/C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	NA	280.6125638
N-Acetyl-D-galactosaminyldiphosphoundecaprenol|C05845	1048.568551	-1	[M+HCOO]-	ZKFSHNSNRONOEA-IBNKLXSASA-N	C54H87NO12P2	CC(=CCC/C(=C/C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C	NA	285.9111865
Vitamin K1 epoxide|C05849	465.3373957	-1	[M-H]-	KUTXFBIHPWIDJQ-LKUDQCMESA-N	C31H46O3	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C	Vitamin K compounds	220.4674612
Vitamin K1 epoxide|C05849	487.3193957	-1	[M+Na-2H]-	KUTXFBIHPWIDJQ-LKUDQCMESA-N	C31H46O3	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C	Vitamin K compounds	223.6158856
Vitamin K1 epoxide|C05849	511.3428957	-1	[M+HCOO]-	KUTXFBIHPWIDJQ-LKUDQCMESA-N	C31H46O3	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C	Vitamin K compounds	227.2314077
Coumarin|C05851	145.0294795	-1	[M-H]-	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	C9H6O2	C1=CC=C2C(=C1)C=CC(=O)O2	Coumarins and derivatives	126.1790619
Coumarin|C05851	167.0114795	-1	[M+Na-2H]-	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	C9H6O2	C1=CC=C2C(=C1)C=CC(=O)O2	Coumarins and derivatives	126.8619605
Coumarin|C05851	191.0349795	-1	[M+HCOO]-	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	C9H6O2	C1=CC=C2C(=C1)C=CC(=O)O2	Coumarins and derivatives	127.6796682
2-Hydroxyphenylacetate|C05852	151.0400442	-1	[M-H]-	CCVYRRGZDBSHFU-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CC(=O)O)O	2(hydroxyphenyl)acetic acids	128.5668077
2-Hydroxyphenylacetate|C05852	173.0220442	-1	[M+Na-2H]-	CCVYRRGZDBSHFU-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CC(=O)O)O	2(hydroxyphenyl)acetic acids	129.8466579
2-Hydroxyphenylacetate|C05852	197.0455442	-1	[M+HCOO]-	CCVYRRGZDBSHFU-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CC(=O)O)O	2(hydroxyphenyl)acetic acids	131.3142664
Phenylethyl alcohol|C05853	121.065865	-1	[M-H]-	WRMNZCZEMHIOCP-UHFFFAOYSA-N	C8H10O	C1=CC=C(C=C1)CCO	Benzene and substituted derivatives	125.3249471
Phenylethyl alcohol|C05853	143.047865	-1	[M+Na-2H]-	WRMNZCZEMHIOCP-UHFFFAOYSA-N	C8H10O	C1=CC=C(C=C1)CCO	Benzene and substituted derivatives	127.3644861
Phenylethyl alcohol|C05853	167.071365	-1	[M+HCOO]-	WRMNZCZEMHIOCP-UHFFFAOYSA-N	C8H10O	C1=CC=C(C=C1)CCO	Benzene and substituted derivatives	129.655415
4-Hydroxycinnamyl alcohol 4-D-glucoside|C05855	311.1136031	-1	[M-H]-	CRVXJSNSTGEXDX-HHMSBIESSA-N	C15H20O7	C1=CC(=CC=C1/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	171.8244037
4-Hydroxycinnamyl alcohol 4-D-glucoside|C05855	333.0956031	-1	[M+Na-2H]-	CRVXJSNSTGEXDX-HHMSBIESSA-N	C15H20O7	C1=CC(=CC=C1/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	171.940442
4-Hydroxycinnamyl alcohol 4-D-glucoside|C05855	357.1191031	-1	[M+HCOO]-	CRVXJSNSTGEXDX-HHMSBIESSA-N	C15H20O7	C1=CC(=CC=C1/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	172.1964944
Thiamine aldehyde|C05856	262.0893572	-1	[M-H]-	YLTKXCQXTWMOIT-UHFFFAOYSA-N	C12H15N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC=O	Aminopyrimidines and derivatives	163.0037012
Thiamine aldehyde|C05856	284.0713572	-1	[M+Na-2H]-	YLTKXCQXTWMOIT-UHFFFAOYSA-N	C12H15N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC=O	Aminopyrimidines and derivatives	163.1822214
Thiamine aldehyde|C05856	308.0948572	-1	[M+HCOO]-	YLTKXCQXTWMOIT-UHFFFAOYSA-N	C12H15N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC=O	Aminopyrimidines and derivatives	163.4872174
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine|C05892	1006.270069	-1	[M-H]-	WXBLSQNZKMJACT-BYEZXYKXSA-N	C34H55N7O24P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	293.5743994
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine|C05892	1028.252069	-1	[M+Na-2H]-	WXBLSQNZKMJACT-BYEZXYKXSA-N	C34H55N7O24P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	298.1622047
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine|C05892	1052.275569	-1	[M+HCOO]-	WXBLSQNZKMJACT-BYEZXYKXSA-N	C34H55N7O24P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	303.2129298
Piceatannol|C05901	243.066259	-1	[M-H]-	CDRPUGZCRXZLFL-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O	Stilbenes	154.7734762
Piceatannol|C05901	265.048259	-1	[M+Na-2H]-	CDRPUGZCRXZLFL-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O	Stilbenes	154.432064
Piceatannol|C05901	289.071759	-1	[M+HCOO]-	CDRPUGZCRXZLFL-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O	Stilbenes	154.1740011
3-Methoxyapigenin|C05902	299.0560882	-1	[M-H]-	VJJZJBUCDWKPLC-UHFFFAOYSA-N	C16H12O6	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	3-O-methylated flavonoids	168.0862175
3-Methoxyapigenin|C05902	321.0380882	-1	[M+Na-2H]-	VJJZJBUCDWKPLC-UHFFFAOYSA-N	C16H12O6	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	3-O-methylated flavonoids	167.3605128
3-Methoxyapigenin|C05902	345.0615882	-1	[M+HCOO]-	VJJZJBUCDWKPLC-UHFFFAOYSA-N	C16H12O6	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	3-O-methylated flavonoids	166.699182
Kaempferol|C05903	285.0404381	-1	[M-H]-	IYRMWMYZSQPJKC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	163.4159869
Kaempferol|C05903	307.0224381	-1	[M+Na-2H]-	IYRMWMYZSQPJKC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	162.6761124
Kaempferol|C05903	331.0459381	-1	[M+HCOO]-	IYRMWMYZSQPJKC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	161.9947078
Pelargonidin|C05904	270.0533485	-1	[M-H]-	XVFMGWDSJLBXDZ-UHFFFAOYSA-O	C15H11O5	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O	7-hydroxyflavonoids	162.3289491
Pelargonidin|C05904	292.0353485	-1	[M+Na-2H]-	XVFMGWDSJLBXDZ-UHFFFAOYSA-O	C15H11O5	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O	7-hydroxyflavonoids	161.6188847
Pelargonidin|C05904	316.0588485	-1	[M+HCOO]-	XVFMGWDSJLBXDZ-UHFFFAOYSA-O	C15H11O5	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O	7-hydroxyflavonoids	160.967716
Cyanidin|C05905	286.0482632	-1	[M-H]-	VEVZSMAEJFVWIL-UHFFFAOYSA-O	C15H11O6	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O	7-hydroxyflavonoids	165.0679761
Cyanidin|C05905	308.0302632	-1	[M+Na-2H]-	VEVZSMAEJFVWIL-UHFFFAOYSA-O	C15H11O6	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O	7-hydroxyflavonoids	164.3833506
Cyanidin|C05905	332.0537632	-1	[M+HCOO]-	VEVZSMAEJFVWIL-UHFFFAOYSA-O	C15H11O6	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O	7-hydroxyflavonoids	163.7631656
Leucocyanidin|C05906	305.0666529	-1	[M-H]-	SBZWTSHAFILOTE-SOUVJXGZSA-N	C15H14O7	C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O	Catechins	169.5279706
Leucocyanidin|C05906	327.0486529	-1	[M+Na-2H]-	SBZWTSHAFILOTE-SOUVJXGZSA-N	C15H14O7	C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O	Catechins	169.1261145
Leucocyanidin|C05906	351.0721529	-1	[M+HCOO]-	SBZWTSHAFILOTE-SOUVJXGZSA-N	C15H14O7	C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O	Catechins	168.8194933
Luteoforol|C05907	289.0717383	-1	[M-H]-	FSYDWKPCKNCRDI-ABLWVSNPSA-N	C15H14O6	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O	Flavan-4-ols	167.4065574
Luteoforol|C05907	311.0537383	-1	[M+Na-2H]-	FSYDWKPCKNCRDI-ABLWVSNPSA-N	C15H14O6	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O	Flavan-4-ols	166.9870005
Luteoforol|C05907	335.0772383	-1	[M+HCOO]-	FSYDWKPCKNCRDI-ABLWVSNPSA-N	C15H14O6	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O	Flavan-4-ols	166.6581723
Delphinidin|C05908	302.0431778	-1	[M-H]-	JKHRCGUTYDNCLE-UHFFFAOYSA-O	C15H11O7	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	7-hydroxyflavonoids	167.6838466
Delphinidin|C05908	324.0251778	-1	[M+Na-2H]-	JKHRCGUTYDNCLE-UHFFFAOYSA-O	C15H11O7	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	7-hydroxyflavonoids	167.0331341
Delphinidin|C05908	348.0486778	-1	[M+HCOO]-	JKHRCGUTYDNCLE-UHFFFAOYSA-O	C15H11O7	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	7-hydroxyflavonoids	166.4530207
Leucodelphinidin|C05909	321.0615675	-1	[M-H]-	ZEACOKJOQLAYTD-SOUVJXGZSA-N	C15H14O8	C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O	Epigallocatechins	171.8042201
Leucodelphinidin|C05909	343.0435675	-1	[M+Na-2H]-	ZEACOKJOQLAYTD-SOUVJXGZSA-N	C15H14O8	C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O	Epigallocatechins	171.4257015
Leucodelphinidin|C05909	367.0670675	-1	[M+HCOO]-	ZEACOKJOQLAYTD-SOUVJXGZSA-N	C15H14O8	C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O	Epigallocatechins	171.1473325
Pentahydroxyflavanone|C05911	303.0510028	-1	[M-H]-	USQXPEWRYWRRJD-LBPRGKRZSA-N	C15H12O7	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O	Flavanones	168.2481825
Pentahydroxyflavanone|C05911	325.0330028	-1	[M+Na-2H]-	USQXPEWRYWRRJD-LBPRGKRZSA-N	C15H12O7	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O	Flavanones	167.6904909
Pentahydroxyflavanone|C05911	349.0565028	-1	[M+HCOO]-	USQXPEWRYWRRJD-LBPRGKRZSA-N	C15H12O7	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O	Flavanones	167.2124667
(3Z)-Phycoerythrobilin|C05912	585.2718352	-1	[M-H]-	GLWKVDXAQHCAIO-REYDXQAISA-N	C33H38N4O6	C/C=C\1/[C@H](C(=O)N=C1/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C	Bilirubins	243.8038232
(3Z)-Phycoerythrobilin|C05912	607.2538352	-1	[M+Na-2H]-	GLWKVDXAQHCAIO-REYDXQAISA-N	C33H38N4O6	C/C=C\1/[C@H](C(=O)N=C1/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C	Bilirubins	247.0340446
(3Z)-Phycoerythrobilin|C05912	631.2773352	-1	[M+HCOO]-	GLWKVDXAQHCAIO-REYDXQAISA-N	C33H38N4O6	C/C=C\1/[C@H](C(=O)N=C1/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C	Bilirubins	250.723218
(3Z)-Phytochromobilin|C05913	583.2561852	-1	[M-H]-	LXWZWRRIEITWMN-ZUTFDUMMSA-N	C33H36N4O6	C/C=C\1/[C@H](C(=O)N/C1=C\C2=C(C(=C(N2)/C=C\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	243.8110073
(3Z)-Phytochromobilin|C05913	605.2381852	-1	[M+Na-2H]-	LXWZWRRIEITWMN-ZUTFDUMMSA-N	C33H36N4O6	C/C=C\1/[C@H](C(=O)N/C1=C\C2=C(C(=C(N2)/C=C\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	246.9570852
(3Z)-Phytochromobilin|C05913	629.2616852	-1	[M+HCOO]-	LXWZWRRIEITWMN-ZUTFDUMMSA-N	C33H36N4O6	C/C=C\1/[C@H](C(=O)N/C1=C\C2=C(C(=C(N2)/C=C\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C)CCC(=O)O)CCC(=O)O)C)C	Bilirubins	250.5544417
all-trans-Dehydroretinal|C05918	281.1910657	-1	[M-H]-	QHNVWXUULMZJKD-OVSJKPMPSA-N	C20H26O	CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	175.037171
all-trans-Dehydroretinal|C05918	303.1730657	-1	[M+Na-2H]-	QHNVWXUULMZJKD-OVSJKPMPSA-N	C20H26O	CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	175.2595227
all-trans-Dehydroretinal|C05918	327.1965657	-1	[M+HCOO]-	QHNVWXUULMZJKD-OVSJKPMPSA-N	C20H26O	CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	175.6466145
Biotinyl-5'-AMP|C05921	572.1333833	-1	[M-H]-	UTQCSTJVMLODHM-RHCAYAJFSA-N	C20H28N7O9PS	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)NC(=O)N2	5'-acylphosphoadenosines	212.042057
Biotinyl-5'-AMP|C05921	594.1153833	-1	[M+Na-2H]-	UTQCSTJVMLODHM-RHCAYAJFSA-N	C20H28N7O9PS	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)NC(=O)N2	5'-acylphosphoadenosines	213.5545423
Biotinyl-5'-AMP|C05921	618.1388833	-1	[M+HCOO]-	UTQCSTJVMLODHM-RHCAYAJFSA-N	C20H28N7O9PS	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)NC(=O)N2	5'-acylphosphoadenosines	215.3610832
Formamidopyrimidine nucleoside triphosphate|C05922	539.9939249	-1	[M-H]-	NDXMRXXKCCKQQV-UUOKFMHZSA-N	C10H18N5O15P3	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)N=C(N2)N)NC=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	196.717436
Formamidopyrimidine nucleoside triphosphate|C05922	561.9759249	-1	[M+Na-2H]-	NDXMRXXKCCKQQV-UUOKFMHZSA-N	C10H18N5O15P3	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)N=C(N2)N)NC=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	197.1991279
Formamidopyrimidine nucleoside triphosphate|C05922	585.9994249	-1	[M+HCOO]-	NDXMRXXKCCKQQV-UUOKFMHZSA-N	C10H18N5O15P3	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)N=C(N2)N)NC=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	197.8711465
2,5-Diaminopyrimidine nucleoside triphosphate|C05923	511.9990103	-1	[M-H]-	CRXOALRUOMUPMC-UMMCILCDSA-N	C9H18N5O14P3	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)N=C(N2)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	191.967833
2,5-Diaminopyrimidine nucleoside triphosphate|C05923	533.9810103	-1	[M+Na-2H]-	CRXOALRUOMUPMC-UMMCILCDSA-N	C9H18N5O14P3	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)N=C(N2)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	192.3074773
2,5-Diaminopyrimidine nucleoside triphosphate|C05923	558.0045103	-1	[M+HCOO]-	CRXOALRUOMUPMC-UMMCILCDSA-N	C9H18N5O14P3	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)N=C(N2)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	192.8225343
Molybdopterin|C05924	394.0050119	-1	[M-H]-	HPEUEJRPDGMIMY-IFQPEPLCSA-N	C10H14N5O6PS2	C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)N=C(N3)N)S)S)OP(=O)(O)O	Molybdopterins	177.8369985
Molybdopterin|C05924	415.9870119	-1	[M+Na-2H]-	HPEUEJRPDGMIMY-IFQPEPLCSA-N	C10H14N5O6PS2	C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)N=C(N3)N)S)S)OP(=O)(O)O	Molybdopterins	177.8772904
Molybdopterin|C05924	440.0105119	-1	[M+HCOO]-	HPEUEJRPDGMIMY-IFQPEPLCSA-N	C10H14N5O6PS2	C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)N=C(N3)N)S)S)OP(=O)(O)O	Molybdopterins	178.0521446
Dihydroneopterin phosphate|C05925	334.0557845	-1	[M-H]-	PLSQMGZYOGSOCE-XINAWCOVSA-N	C9H14N5O7P	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](COP(=O)(O)O)O)O	Biopterins and derivatives	168.0080937
Dihydroneopterin phosphate|C05925	356.0377845	-1	[M+Na-2H]-	PLSQMGZYOGSOCE-XINAWCOVSA-N	C9H14N5O7P	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](COP(=O)(O)O)O)O	Biopterins and derivatives	167.7572212
Dihydroneopterin phosphate|C05925	380.0612845	-1	[M+HCOO]-	PLSQMGZYOGSOCE-XINAWCOVSA-N	C9H14N5O7P	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](COP(=O)(O)O)O)O	Biopterins and derivatives	167.6041188
Neopterin|C05926	252.0738039	-1	[M-H]-	BMQYVXCPAOLZOK-XINAWCOVSA-N	C9H11N5O4	C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	154.9125613
Neopterin|C05926	274.0558039	-1	[M+Na-2H]-	BMQYVXCPAOLZOK-XINAWCOVSA-N	C9H11N5O4	C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	154.6906143
Neopterin|C05926	298.0793039	-1	[M+HCOO]-	BMQYVXCPAOLZOK-XINAWCOVSA-N	C9H11N5O4	C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	154.5503519
7,8-Dihydromethanopterin|C05927	773.2400163	-1	[M-H]-	WTMBWYHMZCVPRJ-WJBIZLLUSA-N	C30H43N6O16P	C[C@H]1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	256.8284544
7,8-Dihydromethanopterin|C05927	795.2220163	-1	[M+Na-2H]-	WTMBWYHMZCVPRJ-WJBIZLLUSA-N	C30H43N6O16P	C[C@H]1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	261.0429118
7,8-Dihydromethanopterin|C05927	819.2455163	-1	[M+HCOO]-	WTMBWYHMZCVPRJ-WJBIZLLUSA-N	C30H43N6O16P	C[C@H]1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O	Pentose phosphates	265.7455942
(6R)-10-Formyltetrahydropteroyldiglutamate|C05928	601.2011894	-1	[M-H]-	BHBZPCBOCZGPTF-KBMXLJTQSA-N	C25H30N8O10	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	NA	221.6133229
(6R)-10-Formyltetrahydropteroyldiglutamate|C05928	623.1831894	-1	[M+Na-2H]-	BHBZPCBOCZGPTF-KBMXLJTQSA-N	C25H30N8O10	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	NA	223.6355746
(6R)-10-Formyltetrahydropteroyldiglutamate|C05928	647.2066894	-1	[M+HCOO]-	BHBZPCBOCZGPTF-KBMXLJTQSA-N	C25H30N8O10	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	NA	225.9852777
N-Succinyl-L-glutamate|C05931	246.0619019	-1	[M-H]-	JCNBNOQGFSXOML-YFKPBYRVSA-N	C9H13NO7	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)O	Glutamic acid and derivatives	151.7033829
N-Succinyl-L-glutamate|C05931	268.0439019	-1	[M+Na-2H]-	JCNBNOQGFSXOML-YFKPBYRVSA-N	C9H13NO7	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)O	Glutamic acid and derivatives	152.2223338
N-Succinyl-L-glutamate|C05931	292.0674019	-1	[M+HCOO]-	JCNBNOQGFSXOML-YFKPBYRVSA-N	C9H13NO7	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)O	Glutamic acid and derivatives	152.8873109
N-Succinyl-L-glutamate 5-semialdehyde|C05932	230.0669872	-1	[M-H]-	XTOKIEIBKARFSZ-LURJTMIESA-N	C9H13NO6	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)C=O	N-acyl-L-alpha-amino acids	149.2705836
N-Succinyl-L-glutamate 5-semialdehyde|C05932	252.0489872	-1	[M+Na-2H]-	XTOKIEIBKARFSZ-LURJTMIESA-N	C9H13NO6	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)C=O	N-acyl-L-alpha-amino acids	149.9413458
N-Succinyl-L-glutamate 5-semialdehyde|C05932	276.0724872	-1	[M+HCOO]-	XTOKIEIBKARFSZ-LURJTMIESA-N	C9H13NO6	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)C=O	N-acyl-L-alpha-amino acids	150.7685415
N(omega)-Hydroxyarginine|C05933	189.0992904	-1	[M-H]-	FQWRAVYMZULPNK-BYPYZUCNSA-N	C6H14N4O3	C(C[C@@H](C(=O)O)N)CN=C(N)NO	Arginine and derivatives	138.8763795
N(omega)-Hydroxyarginine|C05933	211.0812904	-1	[M+Na-2H]-	FQWRAVYMZULPNK-BYPYZUCNSA-N	C6H14N4O3	C(C[C@@H](C(=O)O)N)CN=C(N)NO	Arginine and derivatives	140.0731773
N(omega)-Hydroxyarginine|C05933	235.1047904	-1	[M+HCOO]-	FQWRAVYMZULPNK-BYPYZUCNSA-N	C6H14N4O3	C(C[C@@H](C(=O)O)N)CN=C(N)NO	Arginine and derivatives	141.4620413
N4-Acetylaminobutanal|C05936	128.0716787	-1	[M-H]-	DDSLGZOYEPKPSJ-UHFFFAOYSA-N	C6H11NO2	CC(=O)NCCCC=O	Alpha-hydrogen aldehydes	129.8177133
N4-Acetylaminobutanal|C05936	150.0536787	-1	[M+Na-2H]-	DDSLGZOYEPKPSJ-UHFFFAOYSA-N	C6H11NO2	CC(=O)NCCCC=O	Alpha-hydrogen aldehydes	132.5804096
N4-Acetylaminobutanal|C05936	174.0771787	-1	[M+HCOO]-	DDSLGZOYEPKPSJ-UHFFFAOYSA-N	C6H11NO2	CC(=O)NCCCC=O	Alpha-hydrogen aldehydes	135.6569906
L-4-Hydroxyglutamate semialdehyde|C05938	146.0458578	-1	[M-H]-	XCXUZPXOFFRGGP-DMTCNVIQSA-N	C5H9NO4	C([C@H](C=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	124.8082128
L-4-Hydroxyglutamate semialdehyde|C05938	168.0278578	-1	[M+Na-2H]-	XCXUZPXOFFRGGP-DMTCNVIQSA-N	C5H9NO4	C([C@H](C=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	126.9247531
L-4-Hydroxyglutamate semialdehyde|C05938	192.0513578	-1	[M+HCOO]-	XCXUZPXOFFRGGP-DMTCNVIQSA-N	C5H9NO4	C([C@H](C=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	129.2979835
Linatine|C05939	258.1095208	-1	[M-H]-	KWWHDNLMGLRNRN-NKWVEPMBSA-N	C10H17N3O5	C1C[C@@H](N(C1)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O	Glutamine and derivatives	157.9727793
Linatine|C05939	280.0915208	-1	[M+Na-2H]-	KWWHDNLMGLRNRN-NKWVEPMBSA-N	C10H17N3O5	C1C[C@@H](N(C1)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O	Glutamine and derivatives	158.0709681
Linatine|C05939	304.1150208	-1	[M+HCOO]-	KWWHDNLMGLRNRN-NKWVEPMBSA-N	C10H17N3O5	C1C[C@@H](N(C1)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O	Glutamine and derivatives	158.2839517
2-Oxo-4-hydroxy-5-aminovalerate|C05941	146.0458578	-1	[M-H]-	ICMJZHFYQVZYQN-GSVOUGTGSA-N	C5H9NO4	C([C@H](CN)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	126.411115
2-Oxo-4-hydroxy-5-aminovalerate|C05941	168.0278578	-1	[M+Na-2H]-	ICMJZHFYQVZYQN-GSVOUGTGSA-N	C5H9NO4	C([C@H](CN)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	128.5778213
2-Oxo-4-hydroxy-5-aminovalerate|C05941	192.0513578	-1	[M+HCOO]-	ICMJZHFYQVZYQN-GSVOUGTGSA-N	C5H9NO4	C([C@H](CN)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	131.0060856
Pyrrole-2-carboxylate|C05942	110.0247284	-1	[M-H]-	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC(=C1)C(=O)O	Pyrrole 2-carboxylic acids	117.3380717
Pyrrole-2-carboxylate|C05942	132.0067284	-1	[M+Na-2H]-	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC(=C1)C(=O)O	Pyrrole 2-carboxylic acids	119.800006
Pyrrole-2-carboxylate|C05942	156.0302284	-1	[M+HCOO]-	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC(=C1)C(=O)O	Pyrrole 2-carboxylic acids	122.5388098
Pantothenol|C05944	204.1241082	-1	[M-H]-	SNPLKNRPJHDVJA-ZETCQYMHSA-N	C9H19NO4	CC(C)(CO)[C@H](C(=O)NCCCO)O	N-acyl amines	147.5950382
Pantothenol|C05944	226.1061082	-1	[M+Na-2H]-	SNPLKNRPJHDVJA-ZETCQYMHSA-N	C9H19NO4	CC(C)(CO)[C@H](C(=O)NCCCO)O	N-acyl amines	148.9836654
Pantothenol|C05944	250.1296082	-1	[M+HCOO]-	SNPLKNRPJHDVJA-ZETCQYMHSA-N	C9H19NO4	CC(C)(CO)[C@H](C(=O)NCCCO)O	N-acyl amines	150.5891822
L-Arginine phosphate|C05945	253.0707063	-1	[M-H]-	CCTIOCVIZPCTGO-BYPYZUCNSA-N	C6H15N4O5P	C(C[C@@H](C(=O)O)N)CN=C(N)NP(=O)(O)O	L-alpha-amino acids	150.3216074
L-Arginine phosphate|C05945	275.0527063	-1	[M+Na-2H]-	CCTIOCVIZPCTGO-BYPYZUCNSA-N	C6H15N4O5P	C(C[C@@H](C(=O)O)N)CN=C(N)NP(=O)(O)O	L-alpha-amino acids	151.0000423
L-Arginine phosphate|C05945	299.0762063	-1	[M+HCOO]-	CCTIOCVIZPCTGO-BYPYZUCNSA-N	C6H15N4O5P	C(C[C@@H](C(=O)O)N)CN=C(N)NP(=O)(O)O	L-alpha-amino acids	151.8380609
12-Keto-leukotriene B4|C05949	333.2071097	-1	[M-H]-	SJVWVCVZWMJXOK-NOJHDUNKSA-N	C20H30O4	CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O	Leukotrienes	187.2150149
12-Keto-leukotriene B4|C05949	355.1891097	-1	[M+Na-2H]-	SJVWVCVZWMJXOK-NOJHDUNKSA-N	C20H30O4	CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O	Leukotrienes	188.9667969
12-Keto-leukotriene B4|C05949	379.2126097	-1	[M+HCOO]-	SJVWVCVZWMJXOK-NOJHDUNKSA-N	C20H30O4	CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O	Leukotrienes	191.0486148
20-COOH-Leukotriene B4|C05950	365.1969389	-1	[M-H]-	SXWGPVJGNOLNHT-VFLUTPEKSA-N	C20H30O6	C(CCC(=O)O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	Long-chain fatty acids	191.4100128
20-COOH-Leukotriene B4|C05950	387.1789389	-1	[M+Na-2H]-	SXWGPVJGNOLNHT-VFLUTPEKSA-N	C20H30O6	C(CCC(=O)O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	Long-chain fatty acids	193.2884509
20-COOH-Leukotriene B4|C05950	411.2024389	-1	[M+HCOO]-	SXWGPVJGNOLNHT-VFLUTPEKSA-N	C20H30O6	C(CCC(=O)O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	Long-chain fatty acids	195.511287
Leukotriene D4|C05951	495.2534083	-1	[M-H]-	YEESKJGWJFYOOK-IJHYULJSSA-N	C25H40N2O6S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N	Leukotrienes	220.7630566
Leukotriene D4|C05951	517.2354083	-1	[M+Na-2H]-	YEESKJGWJFYOOK-IJHYULJSSA-N	C25H40N2O6S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N	Leukotrienes	224.0443462
Leukotriene D4|C05951	541.2589083	-1	[M+HCOO]-	YEESKJGWJFYOOK-IJHYULJSSA-N	C25H40N2O6S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N	Leukotrienes	227.7974052
Leukotriene E4|C05952	438.2319446	-1	[M-H]-	OTZRAYGBFWZKMX-FRFVZSDQSA-N	C23H37NO5S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N	Leukotrienes	210.9725033
Leukotriene E4|C05952	460.2139446	-1	[M+Na-2H]-	OTZRAYGBFWZKMX-FRFVZSDQSA-N	C23H37NO5S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N	Leukotrienes	213.6485105
Leukotriene E4|C05952	484.2374446	-1	[M+HCOO]-	OTZRAYGBFWZKMX-FRFVZSDQSA-N	C23H37NO5S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N	Leukotrienes	216.7431692
Prostaglandin A2|C05953	333.2071097	-1	[M-H]-	MYHXHCUNDDAEOZ-FOSBLDSVSA-N	C20H30O4	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	187.945418
Prostaglandin A2|C05953	355.1891097	-1	[M+Na-2H]-	MYHXHCUNDDAEOZ-FOSBLDSVSA-N	C20H30O4	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	189.2165211
Prostaglandin A2|C05953	379.2126097	-1	[M+HCOO]-	MYHXHCUNDDAEOZ-FOSBLDSVSA-N	C20H30O4	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	190.7676751
Prostaglandin B2|C05954	333.2071097	-1	[M-H]-	PRFXRIUZNKLRHM-HKVRTXJWSA-N	C20H30O4	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	188.2183896
Prostaglandin B2|C05954	355.1891097	-1	[M+Na-2H]-	PRFXRIUZNKLRHM-HKVRTXJWSA-N	C20H30O4	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	189.5143602
Prostaglandin B2|C05954	379.2126097	-1	[M+HCOO]-	PRFXRIUZNKLRHM-HKVRTXJWSA-N	C20H30O4	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	191.0926782
Prostaglandin C2|C05955	333.2071097	-1	[M-H]-	CMBOTAQMTNMTBD-KLASNZEFSA-N	C20H30O4	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	188.0362726
Prostaglandin C2|C05955	355.1891097	-1	[M+Na-2H]-	CMBOTAQMTNMTBD-KLASNZEFSA-N	C20H30O4	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	189.314625
Prostaglandin C2|C05955	379.2126097	-1	[M+HCOO]-	CMBOTAQMTNMTBD-KLASNZEFSA-N	C20H30O4	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	190.8737223
Prostaglandin G2|C05956	367.212589	-1	[M-H]-	SGUKUZOVHSFKPH-YNNPMVKQSA-N	C20H32O6	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)OO	Prostaglandins and related compounds	194.9344264
Prostaglandin G2|C05956	389.194589	-1	[M+Na-2H]-	SGUKUZOVHSFKPH-YNNPMVKQSA-N	C20H32O6	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)OO	Prostaglandins and related compounds	196.2938118
Prostaglandin G2|C05956	413.218089	-1	[M+HCOO]-	SGUKUZOVHSFKPH-YNNPMVKQSA-N	C20H32O6	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)OO	Prostaglandins and related compounds	197.9454073
Prostaglandin J2|C05957	333.2071097	-1	[M-H]-	UQOQENZZLBSFKO-POPPZSFYSA-N	C20H30O4	CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	187.9116908
Prostaglandin J2|C05957	355.1891097	-1	[M+Na-2H]-	UQOQENZZLBSFKO-POPPZSFYSA-N	C20H30O4	CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	189.1677767
Prostaglandin J2|C05957	379.2126097	-1	[M+HCOO]-	UQOQENZZLBSFKO-POPPZSFYSA-N	C20H30O4	CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	190.7025699
Delta-12-Prostaglandin J2|C05958	333.2071097	-1	[M-H]-	TUXFWOHFPFBNEJ-GJGHEGAFSA-N	C20H30O4	CCCCC[C@@H](C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	188.1119246
Delta-12-Prostaglandin J2|C05958	355.1891097	-1	[M+Na-2H]-	TUXFWOHFPFBNEJ-GJGHEGAFSA-N	C20H30O4	CCCCC[C@@H](C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	189.3983203
Delta-12-Prostaglandin J2|C05958	379.2126097	-1	[M+HCOO]-	TUXFWOHFPFBNEJ-GJGHEGAFSA-N	C20H30O4	CCCCC[C@@H](C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	190.9661646
15-Keto-prostaglandin F2alpha|C05960	351.2176744	-1	[M-H]-	LOLJEILMPWPILA-AMFHKTBMSA-N	C20H32O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O	Prostaglandins and related compounds	191.1417971
15-Keto-prostaglandin F2alpha|C05960	373.1996744	-1	[M+Na-2H]-	LOLJEILMPWPILA-AMFHKTBMSA-N	C20H32O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O	Prostaglandins and related compounds	192.4557803
15-Keto-prostaglandin F2alpha|C05960	397.2231744	-1	[M+HCOO]-	LOLJEILMPWPILA-AMFHKTBMSA-N	C20H32O5	CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O	Prostaglandins and related compounds	194.0564844
6-Keto-prostaglandin F1alpha|C05961	369.2282391	-1	[M-H]-	KFGOFTHODYBSGM-ZUNNJUQCSA-N	C20H34O6	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O	Prostaglandins and related compounds	194.2621791
6-Keto-prostaglandin F1alpha|C05961	391.2102391	-1	[M+Na-2H]-	KFGOFTHODYBSGM-ZUNNJUQCSA-N	C20H34O6	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O	Prostaglandins and related compounds	195.4387821
6-Keto-prostaglandin F1alpha|C05961	415.2337391	-1	[M+HCOO]-	KFGOFTHODYBSGM-ZUNNJUQCSA-N	C20H34O6	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O	Prostaglandins and related compounds	196.8924823
6-Keto-prostaglandin E1|C05962	367.212589	-1	[M-H]-	ROUDCKODIMKLNO-CTBSXBMHSA-N	C20H32O6	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O)O	Prostaglandins and related compounds	193.683749
6-Keto-prostaglandin E1|C05962	389.194589	-1	[M+Na-2H]-	ROUDCKODIMKLNO-CTBSXBMHSA-N	C20H32O6	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O)O	Prostaglandins and related compounds	194.9073431
6-Keto-prostaglandin E1|C05962	413.218089	-1	[M+HCOO]-	ROUDCKODIMKLNO-CTBSXBMHSA-N	C20H32O6	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O)O	Prostaglandins and related compounds	196.4110476
Thromboxane B2|C05963	369.2282391	-1	[M-H]-	XNRNNGPBEPRNAR-VTCRGFIFSA-N	C20H34O6	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](C[C@H](O1)O)O)C/C=C\CCCC(=O)O)O	Thromboxanes	194.245402
Thromboxane B2|C05963	391.2102391	-1	[M+Na-2H]-	XNRNNGPBEPRNAR-VTCRGFIFSA-N	C20H34O6	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](C[C@H](O1)O)O)C/C=C\CCCC(=O)O)O	Thromboxanes	195.7106189
Thromboxane B2|C05963	415.2337391	-1	[M+HCOO]-	XNRNNGPBEPRNAR-VTCRGFIFSA-N	C20H34O6	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](C[C@H](O1)O)O)C/C=C\CCCC(=O)O)O	Thromboxanes	197.4786577
11-Dehydro-thromboxane B2|C05964	367.212589	-1	[M-H]-	KJYIVXDPWBUJBQ-UHHGALCXSA-N	C20H32O6	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\CCCC(=O)O)O	Thromboxanes	193.6617565
11-Dehydro-thromboxane B2|C05964	389.194589	-1	[M+Na-2H]-	KJYIVXDPWBUJBQ-UHHGALCXSA-N	C20H32O6	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\CCCC(=O)O)O	Thromboxanes	195.1009926
11-Dehydro-thromboxane B2|C05964	413.218089	-1	[M+HCOO]-	KJYIVXDPWBUJBQ-UHHGALCXSA-N	C20H32O6	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\CCCC(=O)O)O	Thromboxanes	196.839501
12(S)-HPETE|C05965	335.2227598	-1	[M-H]-	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	C20H32O4	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	187.8503331
12(S)-HPETE|C05965	357.2047598	-1	[M+Na-2H]-	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	C20H32O4	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	189.6753249
12(S)-HPETE|C05965	381.2282598	-1	[M+HCOO]-	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	C20H32O4	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	191.8381782
15(S)-HPETE|C05966	335.2227598	-1	[M-H]-	BFWYTORDSFIVKP-VAEKSGALSA-N	C20H32O4	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	188.1400124
15(S)-HPETE|C05966	357.2047598	-1	[M+Na-2H]-	BFWYTORDSFIVKP-VAEKSGALSA-N	C20H32O4	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	189.9987908
15(S)-HPETE|C05966	381.2282598	-1	[M+HCOO]-	BFWYTORDSFIVKP-VAEKSGALSA-N	C20H32O4	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	192.1984225
Propane-1-ol|C05979	59.05021494	-1	[M-H]-	BDERNNFJNOPAEC-UHFFFAOYSA-N	C3H8O	CCCO	Primary alcohols	145.0133984
Propane-1-ol|C05979	81.03221494	-1	[M+Na-2H]-	BDERNNFJNOPAEC-UHFFFAOYSA-N	C3H8O	CCCO	Primary alcohols	151.7781451
Propane-1-ol|C05979	105.0557149	-1	[M+HCOO]-	BDERNNFJNOPAEC-UHFFFAOYSA-N	C3H8O	CCCO	Primary alcohols	159.1888985
Propionyladenylate|C05983	402.0819993	-1	[M-H]-	ZGNGGJLVZZHLQM-ZRFIDHNTSA-N	C13H18N5O8P	CCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-acylphosphoadenosines	183.7285136
Propionyladenylate|C05983	424.0639993	-1	[M+Na-2H]-	ZGNGGJLVZZHLQM-ZRFIDHNTSA-N	C13H18N5O8P	CCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-acylphosphoadenosines	183.6973159
Propionyladenylate|C05983	448.0874993	-1	[M+HCOO]-	ZGNGGJLVZZHLQM-ZRFIDHNTSA-N	C13H18N5O8P	CCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-acylphosphoadenosines	183.8003579
2-Hydroxybutanoic acid|C05984	103.0400442	-1	[M-H]-	AFENDNXGAFYKQO-VKHMYHEASA-N	C4H8O3	CC[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	123.5577873
2-Hydroxybutanoic acid|C05984	125.0220442	-1	[M+Na-2H]-	AFENDNXGAFYKQO-VKHMYHEASA-N	C4H8O3	CC[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	127.4140115
2-Hydroxybutanoic acid|C05984	149.0455442	-1	[M+HCOO]-	AFENDNXGAFYKQO-VKHMYHEASA-N	C4H8O3	CC[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	131.6687672
3-Oxopropionyl-CoA|C05989	836.1133886	-1	[M-H]-	NMEYBPUHJHMRHU-IEXPHMLFSA-N	C24H38N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC=O)O	Acyl CoAs	250.7135105
3-Oxopropionyl-CoA|C05989	858.0953886	-1	[M+Na-2H]-	NMEYBPUHJHMRHU-IEXPHMLFSA-N	C24H38N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC=O)O	Acyl CoAs	254.613074
3-Oxopropionyl-CoA|C05989	882.1188886	-1	[M+HCOO]-	NMEYBPUHJHMRHU-IEXPHMLFSA-N	C24H38N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC=O)O	Acyl CoAs	258.9535675
Isoscoparine|C05990	461.1089117	-1	[M-H]-	KOMUHHCFAXYRPO-DGHBBABESA-N	C22H22O11	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid C-glycosides	208.386966
Isoscoparine|C05990	483.0909117	-1	[M+Na-2H]-	KOMUHHCFAXYRPO-DGHBBABESA-N	C22H22O11	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid C-glycosides	209.3854452
Isoscoparine|C05990	507.1144117	-1	[M+HCOO]-	KOMUHHCFAXYRPO-DGHBBABESA-N	C22H22O11	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid C-glycosides	210.6423344
Acetyl adenylate|C05993	388.0663492	-1	[M-H]-	UBPVOHPZRZIJHM-WOUKDFQISA-N	C12H16N5O8P	CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-acylphosphoadenosines	180.341805
Acetyl adenylate|C05993	410.0483492	-1	[M+Na-2H]-	UBPVOHPZRZIJHM-WOUKDFQISA-N	C12H16N5O8P	CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-acylphosphoadenosines	180.1433993
Acetyl adenylate|C05993	434.0718492	-1	[M+HCOO]-	UBPVOHPZRZIJHM-WOUKDFQISA-N	C12H16N5O8P	CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-acylphosphoadenosines	180.0602053
7-Hydroxy-6-methyl-8-ribityllumazine|C05995	327.094599	-1	[M-H]-	QCYVUUAIJUUUPI-BBVRLYRLSA-N	C12H16N4O7	CC1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O	Pteridines and derivatives	171.0828623
7-Hydroxy-6-methyl-8-ribityllumazine|C05995	349.076599	-1	[M+Na-2H]-	QCYVUUAIJUUUPI-BBVRLYRLSA-N	C12H16N4O7	CC1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O	Pteridines and derivatives	170.8966613
7-Hydroxy-6-methyl-8-ribityllumazine|C05995	373.100099	-1	[M+HCOO]-	QCYVUUAIJUUUPI-BBVRLYRLSA-N	C12H16N4O7	CC1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O	Pteridines and derivatives	170.8147144
3-Hydroxyisovaleryl-CoA|C05998	866.1603388	-1	[M-H]-	PEVZKILCBDEOBT-CITAKDKDSA-N	C26H44N7O18P3S	CC(C)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(S)-3-hydroxyacyl CoAs	258.925031
3-Hydroxyisovaleryl-CoA|C05998	888.1423388	-1	[M+Na-2H]-	PEVZKILCBDEOBT-CITAKDKDSA-N	C26H44N7O18P3S	CC(C)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(S)-3-hydroxyacyl CoAs	263.3183198
3-Hydroxyisovaleryl-CoA|C05998	912.1658388	-1	[M+HCOO]-	PEVZKILCBDEOBT-CITAKDKDSA-N	C26H44N7O18P3S	CC(C)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	(S)-3-hydroxyacyl CoAs	268.1815931
Benzenamine sulfate|C06011	170.9995391	-1	[M-H]-	BEHLMOQXOSLGHN-UHFFFAOYSA-M	C6H6NO3S	C1=CC=C(C=C1)NS(=O)(=O)[O-]	Sulfanilides	128.6839786
Benzenamine sulfate|C06011	192.9815391	-1	[M+Na-2H]-	BEHLMOQXOSLGHN-UHFFFAOYSA-M	C6H6NO3S	C1=CC=C(C=C1)NS(=O)(=O)[O-]	Sulfanilides	130.0235641
Benzenamine sulfate|C06011	217.0050391	-1	[M+HCOO]-	BEHLMOQXOSLGHN-UHFFFAOYSA-M	C6H6NO3S	C1=CC=C(C=C1)NS(=O)(=O)[O-]	Sulfanilides	131.5507109
dTDP-4-acetamido-4,6-dideoxy-D-glucose|C06018	588.1000907	-1	[M-H]-	YHXQWYBLXUELDA-XGEGERJZSA-N	C18H29N3O15P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	216.6537947
dTDP-4-acetamido-4,6-dideoxy-D-glucose|C06018	610.0820907	-1	[M+Na-2H]-	YHXQWYBLXUELDA-XGEGERJZSA-N	C18H29N3O15P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	218.4738082
dTDP-4-acetamido-4,6-dideoxy-D-glucose|C06018	634.1055907	-1	[M+HCOO]-	YHXQWYBLXUELDA-XGEGERJZSA-N	C18H29N3O15P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	220.6066431
D-arabino-Hex-3-ulose 6-phosphate|C06019	259.0224187	-1	[M-H]-	UZYFNQCWJLIAKE-ZMIZWQJLSA-N	C6H13O9P	C([C@H](C(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Hexose phosphates	147.0360381
D-arabino-Hex-3-ulose 6-phosphate|C06019	281.0044187	-1	[M+Na-2H]-	UZYFNQCWJLIAKE-ZMIZWQJLSA-N	C6H13O9P	C([C@H](C(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Hexose phosphates	147.6182582
D-arabino-Hex-3-ulose 6-phosphate|C06019	305.0279187	-1	[M+HCOO]-	UZYFNQCWJLIAKE-ZMIZWQJLSA-N	C6H13O9P	C([C@H](C(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Hexose phosphates	148.3512128
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine|C06022	790.2569855	-1	[M-H]-	ZFPNNOXCEDQJQS-SSVOXRMNSA-N	C29H51N3O18P2	CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N)O	Pyrimidine nucleotide sugars	265.6151485
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine|C06022	812.2389855	-1	[M+Na-2H]-	ZFPNNOXCEDQJQS-SSVOXRMNSA-N	C29H51N3O18P2	CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N)O	Pyrimidine nucleotide sugars	270.010359
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine|C06022	836.2624855	-1	[M+HCOO]-	ZFPNNOXCEDQJQS-SSVOXRMNSA-N	C29H51N3O18P2	CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N)O	Pyrimidine nucleotide sugars	274.9214064
L-erythro-3-Methylmalyl-CoA|C06027	896.134518	-1	[M-H]-	OTENCPQKSBPYCM-GQCNFOOOSA-N	C26H42N7O20P3S	C[C@H]([C@@H](C(=O)O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	(S)-3-hydroxyacyl CoAs	262.5671908
L-erythro-3-Methylmalyl-CoA|C06027	918.116518	-1	[M+Na-2H]-	OTENCPQKSBPYCM-GQCNFOOOSA-N	C26H42N7O20P3S	C[C@H]([C@@H](C(=O)O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	(S)-3-hydroxyacyl CoAs	266.8667012
L-erythro-3-Methylmalyl-CoA|C06027	942.140018	-1	[M+HCOO]-	OTENCPQKSBPYCM-GQCNFOOOSA-N	C26H42N7O20P3S	C[C@H]([C@@H](C(=O)O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	(S)-3-hydroxyacyl CoAs	271.6214826
2-Methylfumaryl-CoA|C06028	878.1239533	-1	[M-H]-	LVBVWNJPMXCQJE-CBBDEUQJSA-N	C26H40N7O19P3S	C/C(=C\C(=O)O)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	258.7049037
2-Methylfumaryl-CoA|C06028	900.1059533	-1	[M+Na-2H]-	LVBVWNJPMXCQJE-CBBDEUQJSA-N	C26H40N7O19P3S	C/C(=C\C(=O)O)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	262.9724742
2-Methylfumaryl-CoA|C06028	924.1294533	-1	[M+HCOO]-	LVBVWNJPMXCQJE-CBBDEUQJSA-N	C26H40N7O19P3S	C/C(=C\C(=O)O)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	267.6957442
L-threo-3-Methylmalate|C06029	147.0298734	-1	[M-H]-	NPYQJIHHTGFBLN-HRFVKAFMSA-N	C5H8O5	C[C@@H]([C@@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	126.4830923
L-threo-3-Methylmalate|C06029	169.0118734	-1	[M+Na-2H]-	NPYQJIHHTGFBLN-HRFVKAFMSA-N	C5H8O5	C[C@@H]([C@@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	128.7386896
L-threo-3-Methylmalate|C06029	193.0353734	-1	[M+HCOO]-	NPYQJIHHTGFBLN-HRFVKAFMSA-N	C5H8O5	C[C@@H]([C@@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	131.2599776
Methyloxaloacetate|C06030	145.0142233	-1	[M-H]-	CXJNNMFPXAHDPF-REOHCLBHSA-N	C5H6O5	C[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	125.3196886
Methyloxaloacetate|C06030	166.9962233	-1	[M+Na-2H]-	CXJNNMFPXAHDPF-REOHCLBHSA-N	C5H6O5	C[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	127.5276818
Methyloxaloacetate|C06030	191.0197233	-1	[M+HCOO]-	CXJNNMFPXAHDPF-REOHCLBHSA-N	C5H6O5	C[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	129.9954734
Parapyruvate|C06033	175.024788	-1	[M-H]-	YRWAMSXHYBBHFL-UHFFFAOYSA-N	C6H8O6	CC(CC(=O)C(=O)O)(C(=O)O)O	Gamma-keto acids and derivatives	131.4053904
Parapyruvate|C06033	197.006788	-1	[M+Na-2H]-	YRWAMSXHYBBHFL-UHFFFAOYSA-N	C6H8O6	CC(CC(=O)C(=O)O)(C(=O)O)O	Gamma-keto acids and derivatives	132.8991015
Parapyruvate|C06033	221.030288	-1	[M+HCOO]-	YRWAMSXHYBBHFL-UHFFFAOYSA-N	C6H8O6	CC(CC(=O)C(=O)O)(C(=O)O)O	Gamma-keto acids and derivatives	134.6004742
4-Hydroxy-4-methylglutamate|C06034	176.0564225	-1	[M-H]-	ONTAOGAXMOTXQW-DZSWIPIPSA-N	C6H11NO5	C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O	L-alpha-amino acids	133.129339
4-Hydroxy-4-methylglutamate|C06034	198.0384225	-1	[M+Na-2H]-	ONTAOGAXMOTXQW-DZSWIPIPSA-N	C6H11NO5	C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O	L-alpha-amino acids	134.6966301
4-Hydroxy-4-methylglutamate|C06034	222.0619225	-1	[M+HCOO]-	ONTAOGAXMOTXQW-DZSWIPIPSA-N	C6H11NO5	C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O	L-alpha-amino acids	136.4806384
4-Methylene-2-oxoglutarate|C06035	157.0142233	-1	[M-H]-	OARCEFMISOKEKI-UHFFFAOYSA-N	C6H6O5	C=C(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	127.7347285
4-Methylene-2-oxoglutarate|C06035	178.9962233	-1	[M+Na-2H]-	OARCEFMISOKEKI-UHFFFAOYSA-N	C6H6O5	C=C(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	129.4989603
4-Methylene-2-oxoglutarate|C06035	203.0197233	-1	[M+HCOO]-	OARCEFMISOKEKI-UHFFFAOYSA-N	C6H6O5	C=C(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	131.4897286
4-Hydroxyphenylethanol|C06044	137.0607796	-1	[M-H]-	YCCILVSKPBXVIP-UHFFFAOYSA-N	C8H10O2	C1=CC(=CC=C1CCO)O	Tyrosols	129.0669246
4-Hydroxyphenylethanol|C06044	159.0427796	-1	[M+Na-2H]-	YCCILVSKPBXVIP-UHFFFAOYSA-N	C8H10O2	C1=CC(=CC=C1CCO)O	Tyrosols	130.7364609
4-Hydroxyphenylethanol|C06044	183.0662796	-1	[M+HCOO]-	YCCILVSKPBXVIP-UHFFFAOYSA-N	C8H10O2	C1=CC(=CC=C1CCO)O	Tyrosols	132.6286843
Salidroside|C06046	299.1136031	-1	[M-H]-	ILRCGYURZSFMEG-RKQHYHRCSA-N	C14H20O7	C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	O-glycosyl compounds	168.6399987
Salidroside|C06046	321.0956031	-1	[M+Na-2H]-	ILRCGYURZSFMEG-RKQHYHRCSA-N	C14H20O7	C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	O-glycosyl compounds	168.7471468
Salidroside|C06046	345.1191031	-1	[M+HCOO]-	ILRCGYURZSFMEG-RKQHYHRCSA-N	C14H20O7	C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	O-glycosyl compounds	168.9874126
Stizolobate|C06047	226.0356871	-1	[M-H]-	KQZBVNZAEQASKU-YFKPBYRVSA-N	C9H9NO6	C1=C(C=C(OC1=O)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	145.1562519
Stizolobate|C06047	248.0176871	-1	[M+Na-2H]-	KQZBVNZAEQASKU-YFKPBYRVSA-N	C9H9NO6	C1=C(C=C(OC1=O)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	145.3997852
Stizolobate|C06047	272.0411871	-1	[M+HCOO]-	KQZBVNZAEQASKU-YFKPBYRVSA-N	C9H9NO6	C1=C(C=C(OC1=O)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	145.7611531
Stizolobinate|C06048	226.0356871	-1	[M-H]-	GHFJNBYZGVNAOV-YFKPBYRVSA-N	C9H9NO6	C1=C(C(=O)OC(=C1)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	145.81073
Stizolobinate|C06048	248.0176871	-1	[M+Na-2H]-	GHFJNBYZGVNAOV-YFKPBYRVSA-N	C9H9NO6	C1=C(C(=O)OC(=C1)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	146.0540214
Stizolobinate|C06048	272.0411871	-1	[M+HCOO]-	GHFJNBYZGVNAOV-YFKPBYRVSA-N	C9H9NO6	C1=C(C(=O)OC(=C1)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	146.4189095
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate|C06050	180.0302078	-1	[M-H]-	JTWNWNJMNSJYDL-UHFFFAOYSA-N	C8H7NO4	CC1=NC=C(C(=C1O)C(=O)O)C=O	Pyridinecarboxylic acids	134.0948795
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate|C06050	202.0122078	-1	[M+Na-2H]-	JTWNWNJMNSJYDL-UHFFFAOYSA-N	C8H7NO4	CC1=NC=C(C(=C1O)C(=O)O)C=O	Pyridinecarboxylic acids	134.8677878
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate|C06050	226.0357078	-1	[M+HCOO]-	JTWNWNJMNSJYDL-UHFFFAOYSA-N	C8H7NO4	CC1=NC=C(C(=C1O)C(=O)O)C=O	Pyridinecarboxylic acids	135.7893738
Isopyridoxal|C06051	166.0509432	-1	[M-H]-	GNKXHPULSPWUAK-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)CO)C=O	Pyridine carboxaldehydes	133.1469496
Isopyridoxal|C06051	188.0329432	-1	[M+Na-2H]-	GNKXHPULSPWUAK-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)CO)C=O	Pyridine carboxaldehydes	134.2408789
Isopyridoxal|C06051	212.0564432	-1	[M+HCOO]-	GNKXHPULSPWUAK-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)CO)C=O	Pyridine carboxaldehydes	135.5108219
5-Pyridoxolactone|C06052	164.0352931	-1	[M-H]-	PPAXBSPBIWBREI-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2C(=C1O)COC2=O	Pyridinecarboxylic acids	132.7125804
5-Pyridoxolactone|C06052	186.0172931	-1	[M+Na-2H]-	PPAXBSPBIWBREI-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2C(=C1O)COC2=O	Pyridinecarboxylic acids	133.3534806
5-Pyridoxolactone|C06052	210.0407931	-1	[M+HCOO]-	PPAXBSPBIWBREI-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2C(=C1O)COC2=O	Pyridinecarboxylic acids	134.1286455
2-Oxo-3-hydroxy-4-phosphobutanoate|C06054	212.9805539	-1	[M-H]-	MZJFVXDTNBHTKZ-UWTATZPHSA-N	C4H7O8P	C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O	Short-chain keto acids and derivatives	135.0163087
2-Oxo-3-hydroxy-4-phosphobutanoate|C06054	234.9625539	-1	[M+Na-2H]-	MZJFVXDTNBHTKZ-UWTATZPHSA-N	C4H7O8P	C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O	Short-chain keto acids and derivatives	136.2045033
2-Oxo-3-hydroxy-4-phosphobutanoate|C06054	258.9860539	-1	[M+HCOO]-	MZJFVXDTNBHTKZ-UWTATZPHSA-N	C4H7O8P	C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O	Short-chain keto acids and derivatives	137.5752869
O-Phospho-4-hydroxy-L-threonine|C06055	214.0121884	-1	[M-H]-	FKHAKIJOKDGEII-GBXIJSLDSA-N	C4H10NO7P	C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O	L-alpha-amino acids	136.4714519
O-Phospho-4-hydroxy-L-threonine|C06055	235.9941884	-1	[M+Na-2H]-	FKHAKIJOKDGEII-GBXIJSLDSA-N	C4H10NO7P	C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O	L-alpha-amino acids	137.7158632
O-Phospho-4-hydroxy-L-threonine|C06055	260.0176884	-1	[M+HCOO]-	FKHAKIJOKDGEII-GBXIJSLDSA-N	C4H10NO7P	C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O	L-alpha-amino acids	139.1501849
4-Hydroxy-L-threonine|C06056	134.0458578	-1	[M-H]-	JBNUARFQOCGDRK-GBXIJSLDSA-N	C4H9NO4	C([C@H]([C@@H](C(=O)O)N)O)O	L-alpha-amino acids	122.2168908
4-Hydroxy-L-threonine|C06056	156.0278578	-1	[M+Na-2H]-	JBNUARFQOCGDRK-GBXIJSLDSA-N	C4H9NO4	C([C@H]([C@@H](C(=O)O)N)O)O	L-alpha-amino acids	124.8578703
4-Hydroxy-L-threonine|C06056	180.0513578	-1	[M+HCOO]-	JBNUARFQOCGDRK-GBXIJSLDSA-N	C4H9NO4	C([C@H]([C@@H](C(=O)O)N)O)O	L-alpha-amino acids	127.7957662
3-Aminopropane-1,2-diol|C06057	90.0560286	-1	[M-H]-	KQIGMPWTAHJUMN-VKHMYHEASA-N	C3H9NO2	C([C@@H](CO)O)N	1,3-aminoalcohols	123.7970668
3-Aminopropane-1,2-diol|C06057	112.0380286	-1	[M+Na-2H]-	KQIGMPWTAHJUMN-VKHMYHEASA-N	C3H9NO2	C([C@@H](CO)O)N	1,3-aminoalcohols	128.4496445
3-Aminopropane-1,2-diol|C06057	136.0615286	-1	[M+HCOO]-	KQIGMPWTAHJUMN-VKHMYHEASA-N	C3H9NO2	C([C@@H](CO)O)N	1,3-aminoalcohols	133.5673287
4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one|C06066	183.1026445	-1	[M-H]-	AWQSAIIDOMEEOD-UHFFFAOYSA-N	C10H16O3	CC(=O)CCC1CC(=O)OC1(C)C	Gamma butyrolactones	144.3280257
4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one|C06066	205.0846445	-1	[M+Na-2H]-	AWQSAIIDOMEEOD-UHFFFAOYSA-N	C10H16O3	CC(=O)CCC1CC(=O)OC1(C)C	Gamma butyrolactones	145.4513856
4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one|C06066	229.1081445	-1	[M+HCOO]-	AWQSAIIDOMEEOD-UHFFFAOYSA-N	C10H16O3	CC(=O)CCC1CC(=O)OC1(C)C	Gamma butyrolactones	146.7681436
Elymoclavine|C06068	253.1346133	-1	[M-H]-	DAVNRFCJMIONPO-UKRRQHHQSA-N	C16H18N2O	CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO	Clavines and derivatives	166.9851557
Elymoclavine|C06068	275.1166133	-1	[M+Na-2H]-	DAVNRFCJMIONPO-UKRRQHHQSA-N	C16H18N2O	CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO	Clavines and derivatives	166.4954143
Elymoclavine|C06068	299.1401133	-1	[M+HCOO]-	DAVNRFCJMIONPO-UKRRQHHQSA-N	C16H18N2O	CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO	Clavines and derivatives	166.0780406
Iridodial|C06069	167.1077299	-1	[M-H]-	HMCYXRFNNOPPPR-SGIHWFKDSA-N	C10H16O2	C[C@H]1CC[C@@H]([C@@H]1C=O)[C@H](C)C=O	Monocyclic monoterpenoids	140.2866098
Iridodial|C06069	189.0897299	-1	[M+Na-2H]-	HMCYXRFNNOPPPR-SGIHWFKDSA-N	C10H16O2	C[C@H]1CC[C@@H]([C@@H]1C=O)[C@H](C)C=O	Monocyclic monoterpenoids	141.6026392
Iridodial|C06069	213.1132299	-1	[M+HCOO]-	HMCYXRFNNOPPPR-SGIHWFKDSA-N	C10H16O2	C[C@H]1CC[C@@H]([C@@H]1C=O)[C@H](C)C=O	Monocyclic monoterpenoids	143.1218065
Iridotrial|C06070	181.0869944	-1	[M-H]-	PFGBAVLSGZLAAY-JYPFKNLRSA-N	C10H14O3	C[C@H]1CC[C@@H]([C@@H]1C=O)/C(=C/O)/C=O	Monocyclic monoterpenoids	140.6243992
Iridotrial|C06070	203.0689944	-1	[M+Na-2H]-	PFGBAVLSGZLAAY-JYPFKNLRSA-N	C10H14O3	C[C@H]1CC[C@@H]([C@@H]1C=O)/C(=C/O)/C=O	Monocyclic monoterpenoids	141.6062524
Iridotrial|C06070	227.0924944	-1	[M+HCOO]-	PFGBAVLSGZLAAY-JYPFKNLRSA-N	C10H14O3	C[C@H]1CC[C@@H]([C@@H]1C=O)/C(=C/O)/C=O	Monocyclic monoterpenoids	142.7621039
Deoxyloganin|C06071	373.1503826	-1	[M-H]-	KMHXLGLJTQHEIM-OUEWTLASSA-N	C17H26O9	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	185.9324387
Deoxyloganin|C06071	395.1323826	-1	[M+Na-2H]-	KMHXLGLJTQHEIM-OUEWTLASSA-N	C17H26O9	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	186.1090427
Deoxyloganin|C06071	419.1558826	-1	[M+HCOO]-	KMHXLGLJTQHEIM-OUEWTLASSA-N	C17H26O9	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	186.4416316
Myrcene|C06074	135.1179006	-1	[M-H]-	UAHWPYUMFXYFJY-UHFFFAOYSA-N	C10H16	CC(=CCCC(=C)C=C)C	Acyclic monoterpenoids	129.2362401
Myrcene|C06074	157.0999006	-1	[M+Na-2H]-	UAHWPYUMFXYFJY-UHFFFAOYSA-N	C10H16	CC(=CCCC(=C)C=C)C	Acyclic monoterpenoids	131.4206544
Myrcene|C06074	181.1234006	-1	[M+HCOO]-	UAHWPYUMFXYFJY-UHFFFAOYSA-N	C10H16	CC(=CCCC(=C)C=C)C	Acyclic monoterpenoids	133.8835965
Terpinolene|C06075	135.1179006	-1	[M-H]-	MOYAFQVGZZPNRA-UHFFFAOYSA-N	C10H16	CC1=CCC(=C(C)C)CC1	Menthane monoterpenoids	131.4748406
Terpinolene|C06075	157.0999006	-1	[M+Na-2H]-	MOYAFQVGZZPNRA-UHFFFAOYSA-N	C10H16	CC1=CCC(=C(C)C)CC1	Menthane monoterpenoids	133.2504114
Terpinolene|C06075	181.1234006	-1	[M+HCOO]-	MOYAFQVGZZPNRA-UHFFFAOYSA-N	C10H16	CC1=CCC(=C(C)C)CC1	Menthane monoterpenoids	135.2657473
Camphene|C06076	135.1179006	-1	[M-H]-	CRPUJAZIXJMDBK-UHFFFAOYSA-N	C10H16	CC1(C2CCC(C2)C1=C)C	Bicyclic monoterpenoids	132.4089554
Camphene|C06076	157.0999006	-1	[M+Na-2H]-	CRPUJAZIXJMDBK-UHFFFAOYSA-N	C10H16	CC1(C2CCC(C2)C1=C)C	Bicyclic monoterpenoids	133.8882447
Camphene|C06076	181.1234006	-1	[M+HCOO]-	CRPUJAZIXJMDBK-UHFFFAOYSA-N	C10H16	CC1(C2CCC(C2)C1=C)C	Bicyclic monoterpenoids	135.5745531
PR-toxin|C06079	319.1186885	-1	[M-H]-	GSPFUBNBRPVALJ-VIEAGMIOSA-N	C17H20O6	C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)[C@@](O4)(C)C=O)OC(=O)C	Oxepanes	179.9285226
PR-toxin|C06079	341.1006885	-1	[M+Na-2H]-	GSPFUBNBRPVALJ-VIEAGMIOSA-N	C17H20O6	C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)[C@@](O4)(C)C=O)OC(=O)C	Oxepanes	179.7549338
PR-toxin|C06079	365.1241885	-1	[M+HCOO]-	GSPFUBNBRPVALJ-VIEAGMIOSA-N	C17H20O6	C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)[C@@](O4)(C)C=O)OC(=O)C	Oxepanes	179.698643
Nivalenol|C06080	311.1136031	-1	[M-H]-	UKOTXHQERFPCBU-YQPARWETSA-N	C15H20O7	CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO	Trichothecenes	174.7336684
Nivalenol|C06080	333.0956031	-1	[M+Na-2H]-	UKOTXHQERFPCBU-YQPARWETSA-N	C15H20O7	CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO	Trichothecenes	174.2630054
Nivalenol|C06080	357.1191031	-1	[M+HCOO]-	UKOTXHQERFPCBU-YQPARWETSA-N	C15H20O7	CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO	Trichothecenes	173.876342
Abscisate|C06082	263.1288593	-1	[M-H]-	JLIDBLDQVAYHNE-YKALOCIXSA-N	C15H20O4	CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C	Abscisic acids and derivatives	165.8573521
Abscisate|C06082	285.1108593	-1	[M+Na-2H]-	JLIDBLDQVAYHNE-YKALOCIXSA-N	C15H20O4	CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C	Abscisic acids and derivatives	166.3223004
Abscisate|C06082	309.1343593	-1	[M+HCOO]-	JLIDBLDQVAYHNE-YKALOCIXSA-N	C15H20O4	CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C	Abscisic acids and derivatives	166.9520739
Tetrahymanol|C06083	427.3945167	-1	[M-H]-	BFNSRKHIVITRJP-VJBYBJRLSA-N	C30H52O	C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)(C)C	Triterpenoids	209.2711697
Tetrahymanol|C06083	449.3765167	-1	[M+Na-2H]-	BFNSRKHIVITRJP-VJBYBJRLSA-N	C30H52O	C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)(C)C	Triterpenoids	211.2439107
Tetrahymanol|C06083	473.4000167	-1	[M+HCOO]-	BFNSRKHIVITRJP-VJBYBJRLSA-N	C30H52O	C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)(C)C	Triterpenoids	213.5660476
Pimaradiene|C06086	271.2431013	-1	[M-H]-	XDSYKASBVOZOAG-RAUXBKROSA-N	C20H32	C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C	Diterpenoids	180.4103411
Pimaradiene|C06086	293.2251013	-1	[M+Na-2H]-	XDSYKASBVOZOAG-RAUXBKROSA-N	C20H32	C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C	Diterpenoids	180.7909117
Pimaradiene|C06086	317.2486013	-1	[M+HCOO]-	XDSYKASBVOZOAG-RAUXBKROSA-N	C20H32	C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C	Diterpenoids	181.3428468
Abietate|C06087	301.2172804	-1	[M-H]-	RSWGJHLUYNHPMX-ONCXSQPRSA-N	C20H30O2	CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C	Diterpenoids	183.2053171
Abietate|C06087	323.1992804	-1	[M+Na-2H]-	RSWGJHLUYNHPMX-ONCXSQPRSA-N	C20H30O2	CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C	Diterpenoids	183.6375274
Abietate|C06087	347.2227804	-1	[M+HCOO]-	RSWGJHLUYNHPMX-ONCXSQPRSA-N	C20H30O2	CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C	Diterpenoids	184.250553
Aphidicolin|C06088	337.2384098	-1	[M-H]-	NOFOAYPPHIUXJR-UXXFXACISA-N	C20H34O4	C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(CO)O)(C)CO)O	Aphidicolane and stemodane diterpenoids	187.2183395
Aphidicolin|C06088	359.2204098	-1	[M+Na-2H]-	NOFOAYPPHIUXJR-UXXFXACISA-N	C20H34O4	C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(CO)O)(C)CO)O	Aphidicolane and stemodane diterpenoids	187.6050608
Aphidicolin|C06088	383.2439098	-1	[M+HCOO]-	NOFOAYPPHIUXJR-UXXFXACISA-N	C20H34O4	C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(CO)O)(C)CO)O	Aphidicolane and stemodane diterpenoids	188.1736053
ent-Copalyl diphosphate|C06089	449.186327	-1	[M-H]-	JCAIWDXKLCEQEO-PGHZQYBFSA-N	C20H36O7P2	C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C	Diterpenoids	203.418261
ent-Copalyl diphosphate|C06089	471.168327	-1	[M+Na-2H]-	JCAIWDXKLCEQEO-PGHZQYBFSA-N	C20H36O7P2	C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C	Diterpenoids	204.9855878
ent-Copalyl diphosphate|C06089	495.191827	-1	[M+HCOO]-	JCAIWDXKLCEQEO-PGHZQYBFSA-N	C20H36O7P2	C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C	Diterpenoids	206.8536427
ent-Kaurene|C06090	271.2431013	-1	[M-H]-	ONVABDHFQKWOSV-ZJXASSBSSA-N	C20H32	C[C@@]12CCCC([C@H]1CCC34[C@H]2CC[C@H](C3)C(=C)C4)(C)C	Kaurane diterpenoids	179.9128351
ent-Kaurene|C06090	293.2251013	-1	[M+Na-2H]-	ONVABDHFQKWOSV-ZJXASSBSSA-N	C20H32	C[C@@]12CCCC([C@H]1CCC34[C@H]2CC[C@H](C3)C(=C)C4)(C)C	Kaurane diterpenoids	180.058348
ent-Kaurene|C06090	317.2486013	-1	[M+HCOO]-	ONVABDHFQKWOSV-ZJXASSBSSA-N	C20H32	C[C@@]12CCCC([C@H]1CCC34[C@H]2CC[C@H](C3)C(=C)C4)(C)C	Kaurane diterpenoids	180.3509077
Aconitine|C06091	644.3076117	-1	[M-H]-	XFSBVAOIAHNAPC-XTHSEXKGSA-N	C34H47NO11	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	230.7503696
Aconitine|C06091	666.2896117	-1	[M+Na-2H]-	XFSBVAOIAHNAPC-XTHSEXKGSA-N	C34H47NO11	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	233.6506639
Aconitine|C06091	690.3131117	-1	[M+HCOO]-	XFSBVAOIAHNAPC-XTHSEXKGSA-N	C34H47NO11	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	236.9571232
Veatchine|C06092	342.2438296	-1	[M-H]-	MGAZMNWJFPAAIU-FEDPRYSUSA-N	C22H33NO2	C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6	Veatchine-type diterpenoid alkaloids	189.5359211
Veatchine|C06092	364.2258296	-1	[M+Na-2H]-	MGAZMNWJFPAAIU-FEDPRYSUSA-N	C22H33NO2	C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6	Veatchine-type diterpenoid alkaloids	189.5449769
Veatchine|C06092	388.2493296	-1	[M+HCOO]-	MGAZMNWJFPAAIU-FEDPRYSUSA-N	C22H33NO2	C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6	Veatchine-type diterpenoid alkaloids	189.7011726
Gibberellin A12 aldehyde|C06093	315.196545	-1	[M-H]-	ZCTUNYRXJKLWPY-YBNSQJHGSA-N	C20H28O3	C[C@@]12CCC[C@@](C1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O	C20-gibberellins	182.2366022
Gibberellin A12 aldehyde|C06093	337.178545	-1	[M+Na-2H]-	ZCTUNYRXJKLWPY-YBNSQJHGSA-N	C20H28O3	C[C@@]12CCC[C@@](C1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O	C20-gibberellins	182.2637471
Gibberellin A12 aldehyde|C06093	361.202045	-1	[M+HCOO]-	ZCTUNYRXJKLWPY-YBNSQJHGSA-N	C20H28O3	C[C@@]12CCC[C@@](C1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O	C20-gibberellins	182.4292635
Gibberellin A53|C06094	347.1863742	-1	[M-H]-	CZEMYYICWZPENF-VOLTXKGXSA-N	C20H28O5	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O	C20-gibberellin 6-carboxylic acids	186.3489982
Gibberellin A53|C06094	369.1683742	-1	[M+Na-2H]-	CZEMYYICWZPENF-VOLTXKGXSA-N	C20H28O5	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O	C20-gibberellin 6-carboxylic acids	186.4579554
Gibberellin A53|C06094	393.1918742	-1	[M+HCOO]-	CZEMYYICWZPENF-VOLTXKGXSA-N	C20H28O5	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O	C20-gibberellin 6-carboxylic acids	186.7170054
Gibberellin A44 diacid|C06095	363.1812888	-1	[M-H]-	AXEUUXHMKSPQAI-YTJHIPEWSA-N	C20H28O6	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)CO)C(=O)O	C20-gibberellin 6-carboxylic acids	187.7809368
Gibberellin A44 diacid|C06095	385.1632888	-1	[M+Na-2H]-	AXEUUXHMKSPQAI-YTJHIPEWSA-N	C20H28O6	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)CO)C(=O)O	C20-gibberellin 6-carboxylic acids	187.8794113
Gibberellin A44 diacid|C06095	409.1867888	-1	[M+HCOO]-	AXEUUXHMKSPQAI-YTJHIPEWSA-N	C20H28O6	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)CO)C(=O)O	C20-gibberellin 6-carboxylic acids	188.1289332
Gibberellin A29|C06096	347.1499887	-1	[M-H]-	BKBYHSYZKIAJDA-WWSAFQOPSA-N	C19H24O6	C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	184.647257
Gibberellin A29|C06096	369.1319887	-1	[M+Na-2H]-	BKBYHSYZKIAJDA-WWSAFQOPSA-N	C19H24O6	C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	184.366498
Gibberellin A29|C06096	393.1554887	-1	[M+HCOO]-	BKBYHSYZKIAJDA-WWSAFQOPSA-N	C19H24O6	C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	184.1983745
Zeaxanthin|C06098	567.4207315	-1	[M-H]-	JKQXZKUSFCKOGQ-QAYBQHTQSA-N	C40H56O2	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C	Xanthophylls	231.1851515
Zeaxanthin|C06098	589.4027315	-1	[M+Na-2H]-	JKQXZKUSFCKOGQ-QAYBQHTQSA-N	C40H56O2	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C	Xanthophylls	234.8562149
Zeaxanthin|C06098	613.4262315	-1	[M+HCOO]-	JKQXZKUSFCKOGQ-QAYBQHTQSA-N	C40H56O2	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C	Xanthophylls	239.0353089
Adipate semialdehyde|C06102	129.0556943	-1	[M-H]-	PNPPVRALIYXJBW-UHFFFAOYSA-N	C6H10O3	C(CCC(=O)O)CC=O	Medium-chain fatty acids	129.2146233
Adipate semialdehyde|C06102	151.0376943	-1	[M+Na-2H]-	PNPPVRALIYXJBW-UHFFFAOYSA-N	C6H10O3	C(CCC(=O)O)CC=O	Medium-chain fatty acids	131.8335205
Adipate semialdehyde|C06102	175.0611943	-1	[M+HCOO]-	PNPPVRALIYXJBW-UHFFFAOYSA-N	C6H10O3	C(CCC(=O)O)CC=O	Medium-chain fatty acids	134.7563093
6-Hydroxyhexanoic acid|C06103	131.0713443	-1	[M-H]-	IWHLYPDWHHPVAA-UHFFFAOYSA-N	C6H12O3	C(CCC(=O)O)CCO	Medium-chain hydroxy acids and derivatives	129.7402643
6-Hydroxyhexanoic acid|C06103	153.0533443	-1	[M+Na-2H]-	IWHLYPDWHHPVAA-UHFFFAOYSA-N	C6H12O3	C(CCC(=O)O)CCO	Medium-chain hydroxy acids and derivatives	132.3902934
6-Hydroxyhexanoic acid|C06103	177.0768443	-1	[M+HCOO]-	IWHLYPDWHHPVAA-UHFFFAOYSA-N	C6H12O3	C(CCC(=O)O)CCO	Medium-chain hydroxy acids and derivatives	135.3486686
Adipate|C06104	145.0506089	-1	[M-H]-	WNLRTRBMVRJNCN-UHFFFAOYSA-N	C6H10O4	C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	130.3567041
Adipate|C06104	167.0326089	-1	[M+Na-2H]-	WNLRTRBMVRJNCN-UHFFFAOYSA-N	C6H10O4	C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	132.540271
Adipate|C06104	191.0561089	-1	[M+HCOO]-	WNLRTRBMVRJNCN-UHFFFAOYSA-N	C6H10O4	C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	134.9919343
Cyclohexane-1,2-dione|C06105	111.0451296	-1	[M-H]-	OILAIQUEIWYQPH-UHFFFAOYSA-N	C6H8O2	C1CCC(=O)C(=O)C1	Cyclic ketones	121.1959685
Cyclohexane-1,2-dione|C06105	133.0271296	-1	[M+Na-2H]-	OILAIQUEIWYQPH-UHFFFAOYSA-N	C6H8O2	C1CCC(=O)C(=O)C1	Cyclic ketones	123.7572024
Cyclohexane-1,2-dione|C06105	157.0506296	-1	[M+HCOO]-	OILAIQUEIWYQPH-UHFFFAOYSA-N	C6H8O2	C1CCC(=O)C(=O)C1	Cyclic ketones	126.6054015
Fluoroacetate|C06108	77.00440758	-1	[M-H]-	QEWYKACRFQMRMB-UHFFFAOYSA-N	C2H3FO2	C(C(=O)O)F	Alpha-halocarboxylic acids	128.6809535
Fluoroacetate|C06108	98.98640758	-1	[M+Na-2H]-	QEWYKACRFQMRMB-UHFFFAOYSA-N	C2H3FO2	C(C(=O)O)F	Alpha-halocarboxylic acids	134.2562879
Fluoroacetate|C06108	123.0099076	-1	[M+HCOO]-	QEWYKACRFQMRMB-UHFFFAOYSA-N	C2H3FO2	C(C(=O)O)F	Alpha-halocarboxylic acids	140.3680977
Nerolidyl diphosphate|C06111	381.1237267	-1	[M-H]-	SDXCRASCLFBFND-SDNWHVSQSA-N	C15H28O7P2	CC(=CCC/C(=C/CCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)/C)C	Sesquiterpenoids	187.8665306
Nerolidyl diphosphate|C06111	403.1057267	-1	[M+Na-2H]-	SDXCRASCLFBFND-SDNWHVSQSA-N	C15H28O7P2	CC(=CCC/C(=C/CCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)/C)C	Sesquiterpenoids	189.0043258
Nerolidyl diphosphate|C06111	427.1292267	-1	[M+HCOO]-	SDXCRASCLFBFND-SDNWHVSQSA-N	C15H28O7P2	CC(=CCC/C(=C/CCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)/C)C	Sesquiterpenoids	190.3979864
gamma-Glutamyl-beta-aminopropiononitrile|C06114	198.0883914	-1	[M-H]-	VQPVVWAFTIFKDD-LURJTMIESA-N	C8H13N3O3	C(CNC(=O)CC[C@@H](C(=O)O)N)C#N	Glutamine and derivatives	143.7663017
gamma-Glutamyl-beta-aminopropiononitrile|C06114	220.0703914	-1	[M+Na-2H]-	VQPVVWAFTIFKDD-LURJTMIESA-N	C8H13N3O3	C(CNC(=O)CC[C@@H](C(=O)O)N)C#N	Glutamine and derivatives	144.7901742
gamma-Glutamyl-beta-aminopropiononitrile|C06114	244.0938914	-1	[M+HCOO]-	VQPVVWAFTIFKDD-LURJTMIESA-N	C8H13N3O3	C(CNC(=O)CC[C@@H](C(=O)O)N)C#N	Glutamine and derivatives	145.9952552
3-Ketosphingosine|C06121	296.2594796	-1	[M-H]-	VWTPJNGTEYZXFV-ZWKQNVPVSA-N	C18H35NO2	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N	b'-hydroxy-alpha,beta-unsaturated ketones	180.2438344
3-Ketosphingosine|C06121	318.2414796	-1	[M+Na-2H]-	VWTPJNGTEYZXFV-ZWKQNVPVSA-N	C18H35NO2	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N	b'-hydroxy-alpha,beta-unsaturated ketones	181.5616913
3-Ketosphingosine|C06121	342.2649796	-1	[M+HCOO]-	VWTPJNGTEYZXFV-ZWKQNVPVSA-N	C18H35NO2	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N	b'-hydroxy-alpha,beta-unsaturated ketones	183.1634607
Hexadecenal|C06123	237.2223658	-1	[M-H]-	KLJFYXOVGVXZKT-CCEZHUSRSA-N	C16H30O	CCCCCCCCCCCCC/C=C/C=O	Fatty aldehydes	168.4124404
Hexadecenal|C06123	259.2043658	-1	[M+Na-2H]-	KLJFYXOVGVXZKT-CCEZHUSRSA-N	C16H30O	CCCCCCCCCCCCC/C=C/C=O	Fatty aldehydes	169.7289602
Hexadecenal|C06123	283.2278658	-1	[M+HCOO]-	KLJFYXOVGVXZKT-CCEZHUSRSA-N	C16H30O	CCCCCCCCCCCCC/C=C/C=O	Fatty aldehydes	171.3106524
Sphingosine 1-phosphate|C06124	378.2414603	-1	[M-H]-	DUYSYHSSBDVJSM-KRWOKUGFSA-N	C18H38NO5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	194.6979642
Sphingosine 1-phosphate|C06124	400.2234603	-1	[M+Na-2H]-	DUYSYHSSBDVJSM-KRWOKUGFSA-N	C18H38NO5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	196.5229425
Sphingosine 1-phosphate|C06124	424.2469603	-1	[M+HCOO]-	DUYSYHSSBDVJSM-KRWOKUGFSA-N	C18H38NO5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	198.6872924
1-Butanol|C06142	73.06586502	-1	[M-H]-	LRHPLDYGYMQRHN-UHFFFAOYSA-N	C4H10O	CCCCO	Primary alcohols	134.6928535
1-Butanol|C06142	95.04786502	-1	[M+Na-2H]-	LRHPLDYGYMQRHN-UHFFFAOYSA-N	C4H10O	CCCCO	Primary alcohols	140.2487358
1-Butanol|C06142	119.071365	-1	[M+HCOO]-	LRHPLDYGYMQRHN-UHFFFAOYSA-N	C4H10O	CCCCO	Primary alcohols	146.3509771
3-Butynoate|C06144	83.0138294	-1	[M-H]-	KKAHGSQLSTUDAV-UHFFFAOYSA-N	C4H4O2	C#CCC(=O)O	Straight chain fatty acids	122.646724
3-Butynoate|C06144	104.9958294	-1	[M+Na-2H]-	KKAHGSQLSTUDAV-UHFFFAOYSA-N	C4H4O2	C#CCC(=O)O	Straight chain fatty acids	127.1697949
3-Butynoate|C06144	129.0193294	-1	[M+HCOO]-	KKAHGSQLSTUDAV-UHFFFAOYSA-N	C4H4O2	C#CCC(=O)O	Straight chain fatty acids	132.1444827
3-Butyn-1-al|C06145	67.01891478	-1	[M-H]-	OGQNOIVDVXRWRE-UHFFFAOYSA-N	C4H4O	C#CCC=O	Alpha-hydrogen aldehydes	128.6118978
3-Butyn-1-al|C06145	89.00091478	-1	[M+Na-2H]-	OGQNOIVDVXRWRE-UHFFFAOYSA-N	C4H4O	C#CCC=O	Alpha-hydrogen aldehydes	134.0531021
3-Butyn-1-al|C06145	113.0244148	-1	[M+HCOO]-	OGQNOIVDVXRWRE-UHFFFAOYSA-N	C4H4O	C#CCC=O	Alpha-hydrogen aldehydes	140.025245
3-Butyn-1-ol|C06146	69.03456486	-1	[M-H]-	OTJZCIYGRUNXTP-UHFFFAOYSA-N	C4H6O	C#CCCO	Acetylides	130.6636647
3-Butyn-1-ol|C06146	91.01656486	-1	[M+Na-2H]-	OTJZCIYGRUNXTP-UHFFFAOYSA-N	C4H6O	C#CCCO	Acetylides	136.1451971
3-Butyn-1-ol|C06146	115.0400649	-1	[M+HCOO]-	OTJZCIYGRUNXTP-UHFFFAOYSA-N	C4H6O	C#CCCO	Acetylides	142.162765
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine|C06148	511.9990103	-1	[M-H]-	ZJYBJXKSWQPKFW-UHFFFAOYSA-N	C9H18N5O14P3	C(C(C(C(=O)CNC1=C(C(=O)N=C(N1)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	192.9590505
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine|C06148	533.9810103	-1	[M+Na-2H]-	ZJYBJXKSWQPKFW-UHFFFAOYSA-N	C9H18N5O14P3	C(C(C(C(=O)CNC1=C(C(=O)N=C(N1)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	193.3647979
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine|C06148	558.0045103	-1	[M+HCOO]-	ZJYBJXKSWQPKFW-UHFFFAOYSA-N	C9H18N5O14P3	C(C(C(C(=O)CNC1=C(C(=O)N=C(N1)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Pentose phosphates	193.952194
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin|C06149	522.0197458	-1	[M-H]-	SYGJNAREMBIOCC-UHFFFAOYSA-N	C11H20N5O13P3	CC1C(=NC2=C(N1)NC(=NC2=O)N)C(C)(C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Biopterins and derivatives	199.170546
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin|C06149	544.0017458	-1	[M+Na-2H]-	SYGJNAREMBIOCC-UHFFFAOYSA-N	C11H20N5O13P3	CC1C(=NC2=C(N1)NC(=NC2=O)N)C(C)(C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Biopterins and derivatives	199.9762868
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin|C06149	568.0252458	-1	[M+HCOO]-	SYGJNAREMBIOCC-UHFFFAOYSA-N	C11H20N5O13P3	CC1C(=NC2=C(N1)NC(=NC2=O)N)C(C)(C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	Biopterins and derivatives	201.0023014
(S)-Norcoclaurine|C06160	270.1135435	-1	[M-H]-	WZRCQWQRFZITDX-AWEZNQCLSA-N	C16H17NO3	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	Benzylisoquinolines	168.1328641
(S)-Norcoclaurine|C06160	292.0955435	-1	[M+Na-2H]-	WZRCQWQRFZITDX-AWEZNQCLSA-N	C16H17NO3	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	Benzylisoquinolines	167.7670347
(S)-Norcoclaurine|C06160	316.1190435	-1	[M+HCOO]-	WZRCQWQRFZITDX-AWEZNQCLSA-N	C16H17NO3	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	Benzylisoquinolines	167.4946186
(S)-Coclaurine|C06161	284.1291936	-1	[M-H]-	LVVKXRQZSRUVPY-HNNXBMFYSA-N	C17H19NO3	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O	Benzylisoquinolines	173.0925441
(S)-Coclaurine|C06161	306.1111936	-1	[M+Na-2H]-	LVVKXRQZSRUVPY-HNNXBMFYSA-N	C17H19NO3	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O	Benzylisoquinolines	172.8162142
(S)-Coclaurine|C06161	330.1346936	-1	[M+HCOO]-	LVVKXRQZSRUVPY-HNNXBMFYSA-N	C17H19NO3	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O	Benzylisoquinolines	172.6471539
Sanguinarine|C06162	331.084983	-1	[M-H]-	INVGWHRKADIJHF-UHFFFAOYSA-N	C20H14NO4	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6	Quaternary benzophenanthridine alkaloids	185.7201782
Sanguinarine|C06162	353.066983	-1	[M+Na-2H]-	INVGWHRKADIJHF-UHFFFAOYSA-N	C20H14NO4	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6	Quaternary benzophenanthridine alkaloids	184.8222814
Sanguinarine|C06162	377.090483	-1	[M+HCOO]-	INVGWHRKADIJHF-UHFFFAOYSA-N	C20H14NO4	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6	Quaternary benzophenanthridine alkaloids	183.9820775
(S)-cis-N-Methylstylopine|C06163	337.1319333	-1	[M-H]-	GBUUKFRQPCPYPW-KKSFZXQISA-N	C20H20NO4	C[N@@+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C6=C(C=C5)OCO6)OCO4	Protoberberine alkaloids and derivatives	190.2490542
(S)-cis-N-Methylstylopine|C06163	359.1139333	-1	[M+Na-2H]-	GBUUKFRQPCPYPW-KKSFZXQISA-N	C20H20NO4	C[N@@+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C6=C(C=C5)OCO6)OCO4	Protoberberine alkaloids and derivatives	190.3311754
(S)-cis-N-Methylstylopine|C06163	383.1374333	-1	[M+HCOO]-	GBUUKFRQPCPYPW-KKSFZXQISA-N	C20H20NO4	C[N@@+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C6=C(C=C5)OCO6)OCO4	Protoberberine alkaloids and derivatives	190.5227241
Macarpine|C06165	391.1061124	-1	[M-H]-	SBVRPBAVNZNLKX-UHFFFAOYSA-N	C22H18NO6	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	198.046124
Macarpine|C06165	413.0881124	-1	[M+Na-2H]-	SBVRPBAVNZNLKX-UHFFFAOYSA-N	C22H18NO6	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	197.6980878
Macarpine|C06165	437.1116124	-1	[M+HCOO]-	SBVRPBAVNZNLKX-UHFFFAOYSA-N	C22H18NO6	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	197.4679249
1,2-Dehydroreticuline|C06167	327.1475834	-1	[M-H]-	ZALYXKJOOUDZCC-UHFFFAOYSA-O	C19H22NO4	C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O	Benzylisoquinolines	184.3554512
1,2-Dehydroreticuline|C06167	349.1295834	-1	[M+Na-2H]-	ZALYXKJOOUDZCC-UHFFFAOYSA-O	C19H22NO4	C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O	Benzylisoquinolines	184.5513569
1,2-Dehydroreticuline|C06167	373.1530834	-1	[M+HCOO]-	ZALYXKJOOUDZCC-UHFFFAOYSA-O	C19H22NO4	C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O	Benzylisoquinolines	184.9087054
Codeinone|C06171	296.1291936	-1	[M-H]-	XYYVYLMBEZUESM-CMKMFDCUSA-N	C18H19NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4	Morphinans	177.6080459
Codeinone|C06171	318.1111936	-1	[M+Na-2H]-	XYYVYLMBEZUESM-CMKMFDCUSA-N	C18H19NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4	Morphinans	177.0276169
Codeinone|C06171	342.1346936	-1	[M+HCOO]-	XYYVYLMBEZUESM-CMKMFDCUSA-N	C18H19NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4	Morphinans	176.5228618
Neopinone|C06172	296.1291936	-1	[M-H]-	LJVKMVSYTWPNGA-UWPQDFKNSA-N	C18H19NO3	CN1CC[C@]23C4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4	Phenanthrenes and derivatives	177.7689828
Neopinone|C06172	318.1111936	-1	[M+Na-2H]-	LJVKMVSYTWPNGA-UWPQDFKNSA-N	C18H19NO3	CN1CC[C@]23C4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4	Phenanthrenes and derivatives	177.1971846
Neopinone|C06172	342.1346936	-1	[M+HCOO]-	LJVKMVSYTWPNGA-UWPQDFKNSA-N	C18H19NO3	CN1CC[C@]23C4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4	Phenanthrenes and derivatives	176.7018881
Thebaine|C06173	310.1448437	-1	[M-H]-	FQXXSQDCDRQNQE-VMDGZTHMSA-N	C19H21NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC	Morphinans	182.0120885
Thebaine|C06173	332.1268437	-1	[M+Na-2H]-	FQXXSQDCDRQNQE-VMDGZTHMSA-N	C19H21NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC	Morphinans	181.5677925
Thebaine|C06173	356.1503437	-1	[M+HCOO]-	FQXXSQDCDRQNQE-VMDGZTHMSA-N	C19H21NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC	Morphinans	181.2155664
Codeine|C06174	298.1448437	-1	[M-H]-	OROGSEYTTFOCAN-DNJOTXNNSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O	Morphinans	178.2177581
Codeine|C06174	320.1268437	-1	[M+Na-2H]-	OROGSEYTTFOCAN-DNJOTXNNSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O	Morphinans	177.7328947
Codeine|C06174	344.1503437	-1	[M+HCOO]-	OROGSEYTTFOCAN-DNJOTXNNSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O	Morphinans	177.3338832
Oripavine|C06175	296.1291936	-1	[M-H]-	ZKLXUUYLEHCAMF-UUWFMWQGSA-N	C18H19NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC	Morphinans	177.3068234
Oripavine|C06175	318.1111936	-1	[M+Na-2H]-	ZKLXUUYLEHCAMF-UUWFMWQGSA-N	C18H19NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC	Morphinans	176.7030059
Oripavine|C06175	342.1346936	-1	[M+HCOO]-	ZKLXUUYLEHCAMF-UUWFMWQGSA-N	C18H19NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC	Morphinans	176.1714733
Senecionine|C06176	334.1659731	-1	[M-H]-	HKODIGSRFALUTA-JTLQZVBZSA-N	C18H25NO5	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C	Macrolides and analogues	182.074588
Senecionine|C06176	356.1479731	-1	[M+Na-2H]-	HKODIGSRFALUTA-JTLQZVBZSA-N	C18H25NO5	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C	Macrolides and analogues	182.2032926
Senecionine|C06176	380.1714731	-1	[M+HCOO]-	HKODIGSRFALUTA-JTLQZVBZSA-N	C18H25NO5	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C	Macrolides and analogues	182.4770891
Retronecine|C06177	154.0873288	-1	[M-H]-	HJSJELVDQOXCHO-HTQZYQBOSA-N	C8H13NO2	C1CN2CC=C([C@@H]2[C@@H]1O)CO	Alkaloids and derivatives	133.3636267
Retronecine|C06177	176.0693288	-1	[M+Na-2H]-	HJSJELVDQOXCHO-HTQZYQBOSA-N	C8H13NO2	C1CN2CC=C([C@@H]2[C@@H]1O)CO	Alkaloids and derivatives	134.3654835
Retronecine|C06177	200.0928288	-1	[M+HCOO]-	HJSJELVDQOXCHO-HTQZYQBOSA-N	C8H13NO2	C1CN2CC=C([C@@H]2[C@@H]1O)CO	Alkaloids and derivatives	135.5367286
1-Methylpyrrolinium|C06178	83.0740244	-1	[M-H]-	FDWZAOGDOVQOLD-UHFFFAOYSA-N	C5H10N	C[N+]1=CCCC1	Pyrrolines	117.537454
1-Methylpyrrolinium|C06178	105.0560244	-1	[M+Na-2H]-	FDWZAOGDOVQOLD-UHFFFAOYSA-N	C5H10N	C[N+]1=CCCC1	Pyrrolines	121.2510412
1-Methylpyrrolinium|C06178	129.0795244	-1	[M+HCOO]-	FDWZAOGDOVQOLD-UHFFFAOYSA-N	C5H10N	C[N+]1=CCCC1	Pyrrolines	125.3505639
Hygrine|C06179	140.1080642	-1	[M-H]-	ADKXZIOQKHHDNQ-MRVPVSSYSA-N	C8H15NO	CC(=O)C[C@H]1CCCN1C	Alkaloids and derivatives	133.493681
Hygrine|C06179	162.0900642	-1	[M+Na-2H]-	ADKXZIOQKHHDNQ-MRVPVSSYSA-N	C8H15NO	CC(=O)C[C@H]1CCCN1C	Alkaloids and derivatives	135.367317
Hygrine|C06179	186.1135642	-1	[M+HCOO]-	ADKXZIOQKHHDNQ-MRVPVSSYSA-N	C8H15NO	CC(=O)C[C@H]1CCCN1C	Alkaloids and derivatives	137.4876396
Anabasine|C06180	161.1083986	-1	[M-H]-	MTXSIJUGVMTTMU-UHFFFAOYSA-N	C10H14N2	C1CCNC(C1)C2=CN=CC=C2	Alkaloids and derivatives	140.3002526
Anabasine|C06180	183.0903986	-1	[M+Na-2H]-	MTXSIJUGVMTTMU-UHFFFAOYSA-N	C10H14N2	C1CCNC(C1)C2=CN=CC=C2	Alkaloids and derivatives	141.036838
Anabasine|C06180	207.1138986	-1	[M+HCOO]-	MTXSIJUGVMTTMU-UHFFFAOYSA-N	C10H14N2	C1CCNC(C1)C2=CN=CC=C2	Alkaloids and derivatives	141.9303991
Piperideine|C06181	82.06619936	-1	[M-H]-	DWKUKQRKVCMOLP-UHFFFAOYSA-N	C5H9N	C1CCN=CC1	Tetrahydropyridines	120.470888
Piperideine|C06181	104.0481994	-1	[M+Na-2H]-	DWKUKQRKVCMOLP-UHFFFAOYSA-N	C5H9N	C1CCN=CC1	Tetrahydropyridines	124.194319
Piperideine|C06181	128.0716994	-1	[M+HCOO]-	DWKUKQRKVCMOLP-UHFFFAOYSA-N	C5H9N	C1CCN=CC1	Tetrahydropyridines	128.3047134
Pelletierine|C06182	140.1080642	-1	[M-H]-	JEIZLWNUBXHADF-UHFFFAOYSA-N	C8H15NO	CC(=O)CC1CCCCN1	Piperidines	133.4379553
Pelletierine|C06182	162.0900642	-1	[M+Na-2H]-	JEIZLWNUBXHADF-UHFFFAOYSA-N	C8H15NO	CC(=O)CC1CCCCN1	Piperidines	135.197121
Pelletierine|C06182	186.1135642	-1	[M+HCOO]-	JEIZLWNUBXHADF-UHFFFAOYSA-N	C8H15NO	CC(=O)CC1CCCCN1	Piperidines	137.19556
L-(+)-Anaferine|C06183	223.1815636	-1	[M-H]-	JFMCQBGTUJUOAB-RYUDHWBXSA-N	C13H24N2O	C1CCN[C@@H](C1)CC(=O)C[C@@H]2CCCCN2	Piperidines	162.079011
L-(+)-Anaferine|C06183	245.1635636	-1	[M+Na-2H]-	JFMCQBGTUJUOAB-RYUDHWBXSA-N	C13H24N2O	C1CCN[C@@H](C1)CC(=O)C[C@@H]2CCCCN2	Piperidines	162.4423545
L-(+)-Anaferine|C06183	269.1870636	-1	[M+HCOO]-	JFMCQBGTUJUOAB-RYUDHWBXSA-N	C13H24N2O	C1CCN[C@@H](C1)CC(=O)C[C@@H]2CCCCN2	Piperidines	162.9638873
N-Methylpelletierine|C06184	154.1237143	-1	[M-H]-	TYHJMEIBGDDCPA-UHFFFAOYSA-N	C9H17NO	CC(=O)CC1CCCCN1C	Piperidines	138.713197
N-Methylpelletierine|C06184	176.1057143	-1	[M+Na-2H]-	TYHJMEIBGDDCPA-UHFFFAOYSA-N	C9H17NO	CC(=O)CC1CCCCN1C	Piperidines	140.2886289
N-Methylpelletierine|C06184	200.1292143	-1	[M+HCOO]-	TYHJMEIBGDDCPA-UHFFFAOYSA-N	C9H17NO	CC(=O)CC1CCCCN1C	Piperidines	142.0927426
Slaframine|C06185	197.129528	-1	[M-H]-	YYIUHLPAZILPSG-SMILAEQMSA-N	C10H18N2O2	CC(=O)O[C@H]1CCN2C1CC[C@@H](C2)N	Indolizidines	149.1525867
Slaframine|C06185	219.111528	-1	[M+Na-2H]-	YYIUHLPAZILPSG-SMILAEQMSA-N	C10H18N2O2	CC(=O)O[C@H]1CCN2C1CC[C@@H](C2)N	Indolizidines	149.6650326
Slaframine|C06185	243.135028	-1	[M+HCOO]-	YYIUHLPAZILPSG-SMILAEQMSA-N	C10H18N2O2	CC(=O)O[C@H]1CCN2C1CC[C@@H](C2)N	Indolizidines	150.324161
Arbutin|C06186	271.082303	-1	[M-H]-	BJRNKVDFDLYUGJ-RMPHRYRLSA-N	C12H16O7	C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	160.2631335
Arbutin|C06186	293.064303	-1	[M+Na-2H]-	BJRNKVDFDLYUGJ-RMPHRYRLSA-N	C12H16O7	C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	160.236348
Arbutin|C06186	317.087803	-1	[M+HCOO]-	BJRNKVDFDLYUGJ-RMPHRYRLSA-N	C12H16O7	C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	160.3192388
Arbutin 6-phosphate|C06187	351.0486335	-1	[M-H]-	FBHYCDOVYMVLEN-RMPHRYRLSA-N	C12H17O10P	C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O	Hexose phosphates	171.5809887
Arbutin 6-phosphate|C06187	373.0306335	-1	[M+Na-2H]-	FBHYCDOVYMVLEN-RMPHRYRLSA-N	C12H17O10P	C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O	Hexose phosphates	171.6155898
Arbutin 6-phosphate|C06187	397.0541335	-1	[M+HCOO]-	FBHYCDOVYMVLEN-RMPHRYRLSA-N	C12H17O10P	C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O	Hexose phosphates	171.7813105
Salicin 6-phosphate|C06188	365.0642836	-1	[M-H]-	FSJKOMDYZYBBLV-UJPOAAIJSA-N	C13H19O10P	C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O	Hexose phosphates	174.7803752
Salicin 6-phosphate|C06188	387.0462836	-1	[M+Na-2H]-	FSJKOMDYZYBBLV-UJPOAAIJSA-N	C13H19O10P	C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O	Hexose phosphates	174.8704145
Salicin 6-phosphate|C06188	411.0697836	-1	[M+HCOO]-	FSJKOMDYZYBBLV-UJPOAAIJSA-N	C13H19O10P	C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O	Hexose phosphates	175.0992846
Cyclic 2,3-bisphospho-D-glycerate|C06189	246.9414051	-1	[M-H]-	PZJOIILIPTVGFU-UHFFFAOYSA-N	C3H6O9P2	C1C(OP(=O)(OP(=O)(O1)O)O)C(=O)O	Organic pyrophosphates	137.2789995
Cyclic 2,3-bisphospho-D-glycerate|C06189	268.9234051	-1	[M+Na-2H]-	PZJOIILIPTVGFU-UHFFFAOYSA-N	C3H6O9P2	C1C(OP(=O)(OP(=O)(O1)O)O)C(=O)O	Organic pyrophosphates	137.9410933
Cyclic 2,3-bisphospho-D-glycerate|C06189	292.9469051	-1	[M+HCOO]-	PZJOIILIPTVGFU-UHFFFAOYSA-N	C3H6O9P2	C1C(OP(=O)(OP(=O)(O1)O)O)C(=O)O	Organic pyrophosphates	138.7408291
Guanosine 3'-phosphate|C06193	362.0506992	-1	[M-H]-	ZDPUTNZENXVHJC-UUOKFMHZSA-N	C10H14N5O8P	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)NC(=NC2=O)N	Ribonucleoside 3'-phosphates	171.7545191
Guanosine 3'-phosphate|C06193	384.0326992	-1	[M+Na-2H]-	ZDPUTNZENXVHJC-UUOKFMHZSA-N	C10H14N5O8P	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)NC(=NC2=O)N	Ribonucleoside 3'-phosphates	171.2710178
Guanosine 3'-phosphate|C06193	408.0561992	-1	[M+HCOO]-	ZDPUTNZENXVHJC-UUOKFMHZSA-N	C10H14N5O8P	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)NC(=NC2=O)N	Ribonucleoside 3'-phosphates	170.868381
2',3'-Cyclic GMP|C06194	344.0401345	-1	[M-H]-	UASRYODFRYWBRC-UUOKFMHZSA-N	C10H12N5O7P	C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)NC(=NC2=O)N	2',3'-cyclic purine nucleotides	168.4262547
2',3'-Cyclic GMP|C06194	366.0221345	-1	[M+Na-2H]-	UASRYODFRYWBRC-UUOKFMHZSA-N	C10H12N5O7P	C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)NC(=NC2=O)N	2',3'-cyclic purine nucleotides	167.7067771
2',3'-Cyclic GMP|C06194	390.0456345	-1	[M+HCOO]-	UASRYODFRYWBRC-UUOKFMHZSA-N	C10H12N5O7P	C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)NC(=NC2=O)N	2',3'-cyclic purine nucleotides	167.0425209
Imidazolone|C06195	83.02506278	-1	[M-H]-	CAAMSDWKXXPUJR-UHFFFAOYSA-N	C3H4N2O	C1C(=O)NC=N1	Alpha amino acids and derivatives	114.7669565
Imidazolone|C06195	105.0070628	-1	[M+Na-2H]-	CAAMSDWKXXPUJR-UHFFFAOYSA-N	C3H4N2O	C1C(=O)NC=N1	Alpha amino acids and derivatives	118.5659019
Imidazolone|C06195	129.0305628	-1	[M+HCOO]-	CAAMSDWKXXPUJR-UHFFFAOYSA-N	C3H4N2O	C1C(=O)NC=N1	Alpha amino acids and derivatives	122.7482078
2'-Deoxyinosine 5'-phosphate|C06196	331.0448855	-1	[M-H]-	PHNGFPPXDJJADG-RRKCRQDMSA-N	C10H13N4O7P	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O	Purine 2'-deoxyribonucleoside monophosphates	167.4965156
2'-Deoxyinosine 5'-phosphate|C06196	353.0268855	-1	[M+Na-2H]-	PHNGFPPXDJJADG-RRKCRQDMSA-N	C10H13N4O7P	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O	Purine 2'-deoxyribonucleoside monophosphates	167.0470786
2'-Deoxyinosine 5'-phosphate|C06196	377.0503855	-1	[M+HCOO]-	PHNGFPPXDJJADG-RRKCRQDMSA-N	C10H13N4O7P	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O	Purine 2'-deoxyribonucleoside monophosphates	166.6766839
P1,P3-Bis(5'-adenosyl) triphosphate|C06197	755.0746349	-1	[M-H]-	QCICUPZZLIQAPA-XPWFQUROSA-N	C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	(5'->5')-dinucleotides	232.5878213
P1,P3-Bis(5'-adenosyl) triphosphate|C06197	777.0566349	-1	[M+Na-2H]-	QCICUPZZLIQAPA-XPWFQUROSA-N	C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	(5'->5')-dinucleotides	234.9011954
P1,P3-Bis(5'-adenosyl) triphosphate|C06197	801.0801349	-1	[M+HCOO]-	QCICUPZZLIQAPA-XPWFQUROSA-N	C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	(5'->5')-dinucleotides	237.5512139
P1,P4-Bis(5'-uridyl) tetraphosphate|C06198	788.9865298	-1	[M-H]-	NMLMACJWHPHKGR-NCOIDOBVSA-N	C18H26N4O23P4	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O	(5'->5')-dinucleotides	238.3915292
P1,P4-Bis(5'-uridyl) tetraphosphate|C06198	810.9685298	-1	[M+Na-2H]-	NMLMACJWHPHKGR-NCOIDOBVSA-N	C18H26N4O23P4	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O	(5'->5')-dinucleotides	241.2085059
P1,P4-Bis(5'-uridyl) tetraphosphate|C06198	834.9920298	-1	[M+HCOO]-	NMLMACJWHPHKGR-NCOIDOBVSA-N	C18H26N4O23P4	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O	(5'->5')-dinucleotides	244.3954477
Hordenine|C06199	164.1080642	-1	[M-H]-	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	C10H15NO	CN(C)CCC1=CC=C(C=C1)O	Phenethylamines	139.2388068
Hordenine|C06199	186.0900642	-1	[M+Na-2H]-	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	C10H15NO	CN(C)CCC1=CC=C(C=C1)O	Phenethylamines	140.4798807
Hordenine|C06199	210.1135642	-1	[M+HCOO]-	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	C10H15NO	CN(C)CCC1=CC=C(C=C1)O	Phenethylamines	141.9183833
2,4-Dihydroxyhept-2-enedioate|C06201	189.0404381	-1	[M-H]-	APNIDHDQYISZAE-HYXAFXHYSA-N	C7H10O6	C(CC(=O)O)C(/C=C(/C(=O)O)\O)O	Medium-chain hydroxy acids and derivatives	136.3093681
2,4-Dihydroxyhept-2-enedioate|C06201	211.0224381	-1	[M+Na-2H]-	APNIDHDQYISZAE-HYXAFXHYSA-N	C7H10O6	C(CC(=O)O)C(/C=C(/C(=O)O)\O)O	Medium-chain hydroxy acids and derivatives	137.4720089
2,4-Dihydroxyhept-2-enedioate|C06201	235.0459381	-1	[M+HCOO]-	APNIDHDQYISZAE-HYXAFXHYSA-N	C7H10O6	C(CC(=O)O)C(/C=C(/C(=O)O)\O)O	Medium-chain hydroxy acids and derivatives	138.824664
Salicylaldehyde|C06202	121.0294795	-1	[M-H]-	SMQUZDBALVYZAC-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C(=C1)C=O)O	Hydroxybenzaldehydes	120.6817606
Salicylaldehyde|C06202	143.0114795	-1	[M+Na-2H]-	SMQUZDBALVYZAC-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C(=C1)C=O)O	Hydroxybenzaldehydes	122.6715628
Salicylaldehyde|C06202	167.0349795	-1	[M+HCOO]-	SMQUZDBALVYZAC-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C(=C1)C=O)O	Hydroxybenzaldehydes	124.901044
trans-o-Hydroxybenzylidenepyruvate|C06203	191.0349588	-1	[M-H]-	HMXOGGUFCBUALL-AATRIKPKSA-N	C10H8O4	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O	Hydroxycinnamic acids and derivatives	138.4232561
trans-o-Hydroxybenzylidenepyruvate|C06203	213.0169588	-1	[M+Na-2H]-	HMXOGGUFCBUALL-AATRIKPKSA-N	C10H8O4	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O	Hydroxycinnamic acids and derivatives	138.8953719
trans-o-Hydroxybenzylidenepyruvate|C06203	237.0404588	-1	[M+HCOO]-	HMXOGGUFCBUALL-AATRIKPKSA-N	C10H8O4	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O	Hydroxycinnamic acids and derivatives	139.5000888
2-Hydroxychromene-2-carboxylate|C06204	191.0349588	-1	[M-H]-	LGYIZQLNYONEFJ-UHFFFAOYSA-N	C10H8O4	C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O	1-benzopyrans	138.7471831
2-Hydroxychromene-2-carboxylate|C06204	213.0169588	-1	[M+Na-2H]-	LGYIZQLNYONEFJ-UHFFFAOYSA-N	C10H8O4	C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O	1-benzopyrans	138.885818
2-Hydroxychromene-2-carboxylate|C06204	237.0404588	-1	[M+HCOO]-	LGYIZQLNYONEFJ-UHFFFAOYSA-N	C10H8O4	C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O	1-benzopyrans	139.1263908
Benzoyl phosphate|C06206	200.99581	-1	[M-H]-	SYLLWWIXOMLOPY-UHFFFAOYSA-N	C7H7O5P	C1=CC=C(C=C1)C(=O)OP(=O)(O)O	Benzoic acids and derivatives	135.8797472
Benzoyl phosphate|C06206	222.97781	-1	[M+Na-2H]-	SYLLWWIXOMLOPY-UHFFFAOYSA-N	C7H7O5P	C1=CC=C(C=C1)C(=O)OP(=O)(O)O	Benzoic acids and derivatives	136.6607277
Benzoyl phosphate|C06206	247.00131	-1	[M+HCOO]-	SYLLWWIXOMLOPY-UHFFFAOYSA-N	C7H7O5P	C1=CC=C(C=C1)C(=O)OP(=O)(O)O	Benzoic acids and derivatives	137.5912251
2,6-Dihydroxyphenylacetate|C06207	167.0349588	-1	[M-H]-	CROCAQYJJNCZQH-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C(=C1)O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	131.2710154
2,6-Dihydroxyphenylacetate|C06207	189.0169588	-1	[M+Na-2H]-	CROCAQYJJNCZQH-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C(=C1)O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	132.2763936
2,6-Dihydroxyphenylacetate|C06207	213.0404588	-1	[M+HCOO]-	CROCAQYJJNCZQH-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C(=C1)O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	133.4482651
2-Hydroxy-6-keto-2,4-heptadienoate|C06210	155.0349588	-1	[M-H]-	HVZGWILTESYJSP-MGLVMYNNSA-N	C7H8O4	CC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	130.0992942
2-Hydroxy-6-keto-2,4-heptadienoate|C06210	177.0169588	-1	[M+Na-2H]-	HVZGWILTESYJSP-MGLVMYNNSA-N	C7H8O4	CC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	131.8658885
2-Hydroxy-6-keto-2,4-heptadienoate|C06210	201.0404588	-1	[M+HCOO]-	HVZGWILTESYJSP-MGLVMYNNSA-N	C7H8O4	CC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	133.8672907
N-Methylserotonin|C06212	189.1033132	-1	[M-H]-	ASUSBMNYRHGZIG-UHFFFAOYSA-N	C11H14N2O	CNCCC1=CNC2=C1C=C(C=C2)O	Serotonins	145.5976945
N-Methylserotonin|C06212	211.0853132	-1	[M+Na-2H]-	ASUSBMNYRHGZIG-UHFFFAOYSA-N	C11H14N2O	CNCCC1=CNC2=C1C=C(C=C2)O	Serotonins	145.9776067
N-Methylserotonin|C06212	235.1088132	-1	[M+HCOO]-	ASUSBMNYRHGZIG-UHFFFAOYSA-N	C11H14N2O	CNCCC1=CNC2=C1C=C(C=C2)O	Serotonins	146.4856763
N-Methyltryptamine|C06213	173.1083986	-1	[M-H]-	NCIKQJBVUNUXLW-UHFFFAOYSA-N	C11H14N2	CNCCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	142.6474477
N-Methyltryptamine|C06213	195.0903986	-1	[M+Na-2H]-	NCIKQJBVUNUXLW-UHFFFAOYSA-N	C11H14N2	CNCCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	143.1794472
N-Methyltryptamine|C06213	219.1138986	-1	[M+HCOO]-	NCIKQJBVUNUXLW-UHFFFAOYSA-N	C11H14N2	CNCCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	143.8498133
Celloheptaose|C06216	1151.373029	-1	[M-H]-	BNABBHGYYMZMOA-IIXPINMKSA-N	C42H72O36	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O	Oligosaccharides	352.6771485
Celloheptaose|C06216	1173.355029	-1	[M+Na-2H]-	BNABBHGYYMZMOA-IIXPINMKSA-N	C42H72O36	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O	Oligosaccharides	358.1756058
Celloheptaose|C06216	1197.378529	-1	[M+HCOO]-	BNABBHGYYMZMOA-IIXPINMKSA-N	C42H72O36	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O	Oligosaccharides	364.2125205
Cellopentaose|C06218	827.2673822	-1	[M-H]-	FTNIPWXXIGNQQF-FFFJRYSISA-N	C30H52O26	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O)O)O	Oligosaccharides	244.7855695
Cellopentaose|C06218	849.2493822	-1	[M+Na-2H]-	FTNIPWXXIGNQQF-FFFJRYSISA-N	C30H52O26	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O)O)O	Oligosaccharides	247.6836826
Cellopentaose|C06218	873.2728822	-1	[M+HCOO]-	FTNIPWXXIGNQQF-FFFJRYSISA-N	C30H52O26	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O)O)O	Oligosaccharides	250.9909413
Sedoheptulose 1-phosphate|C06222	289.0329834	-1	[M-H]-	JPTRNFAYXMBCLJ-SHUUEZRQSA-N	C7H15O10P	C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	153.7990488
Sedoheptulose 1-phosphate|C06222	311.0149834	-1	[M+Na-2H]-	JPTRNFAYXMBCLJ-SHUUEZRQSA-N	C7H15O10P	C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	154.0851278
Sedoheptulose 1-phosphate|C06222	335.0384834	-1	[M+HCOO]-	JPTRNFAYXMBCLJ-SHUUEZRQSA-N	C7H15O10P	C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	154.5071706
3,4-Dihydroxystyrene|C06224	135.0451296	-1	[M-H]-	FBTSUTGMWBDAAC-UHFFFAOYSA-N	C8H8O2	C=CC1=CC(=C(C=C1)O)O	Catechols	124.44691
3,4-Dihydroxystyrene|C06224	157.0271296	-1	[M+Na-2H]-	FBTSUTGMWBDAAC-UHFFFAOYSA-N	C8H8O2	C=CC1=CC(=C(C=C1)O)O	Catechols	126.0280098
3,4-Dihydroxystyrene|C06224	181.0506296	-1	[M+HCOO]-	FBTSUTGMWBDAAC-UHFFFAOYSA-N	C8H8O2	C=CC1=CC(=C(C=C1)O)O	Catechols	127.8203408
Ferrichrome|C06228	739.2229306	-1	[M-H]-	GGUNGDGGXMHBMJ-OCIDDWSYSA-N	C27H42FeN9O12	[H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C	NA	220.1522398
Ferrichrome|C06228	761.2049306	-1	[M+Na-2H]-	GGUNGDGGXMHBMJ-OCIDDWSYSA-N	C27H42FeN9O12	[H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C	NA	221.3093728
Ferrichrome|C06228	785.2284306	-1	[M+HCOO]-	GGUNGDGGXMHBMJ-OCIDDWSYSA-N	C27H42FeN9O12	[H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C	NA	222.744111
Fe(III)dicitrate|C06229	432.9346926	-1	[M-H]-	VAVAILGEOMLRRK-UHFFFAOYSA-H	C12H10FeO14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+3]	NA	156.3894309
Fe(III)dicitrate|C06229	454.9166926	-1	[M+Na-2H]-	VAVAILGEOMLRRK-UHFFFAOYSA-H	C12H10FeO14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+3]	NA	156.2589743
Fe(III)dicitrate|C06229	478.9401926	-1	[M+HCOO]-	VAVAILGEOMLRRK-UHFFFAOYSA-H	C12H10FeO14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+3]	NA	156.2378146
Fe-enterobactin|C06230	718.0249046	-1	[M-H]-	NGILTSZTOFYVBF-UVJOBNTFSA-H	C30H21FeN3O15	C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)[O-])[O-])NC(=O)C3=C(C(=CC=C3)[O-])[O-])NC(=O)C4=C(C(=CC=C4)[O-])[O-].[Fe+3]	NA	220.0550979
Fe-enterobactin|C06230	740.0069046	-1	[M+Na-2H]-	NGILTSZTOFYVBF-UVJOBNTFSA-H	C30H21FeN3O15	C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)[O-])[O-])NC(=O)C3=C(C(=CC=C3)[O-])[O-])NC(=O)C4=C(C(=CC=C4)[O-])[O-].[Fe+3]	NA	221.5188445
Fe-enterobactin|C06230	764.0304046	-1	[M+HCOO]-	NGILTSZTOFYVBF-UVJOBNTFSA-H	C30H21FeN3O15	C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)[O-])[O-])NC(=O)C3=C(C(=CC=C3)[O-])[O-])NC(=O)C4=C(C(=CC=C4)[O-])[O-].[Fe+3]	NA	223.2583902
Ectoine|C06231	141.0669276	-1	[M-H]-	WQXNXVUDBPYKBA-YFKPBYRVSA-N	C6H10N2O2	CC1=NCC[C@H](N1)C(=O)O	Alpha amino acids and derivatives	127.1648094
Ectoine|C06231	163.0489276	-1	[M+Na-2H]-	WQXNXVUDBPYKBA-YFKPBYRVSA-N	C6H10N2O2	CC1=NCC[C@H](N1)C(=O)O	Alpha amino acids and derivatives	128.9433007
Ectoine|C06231	187.0724276	-1	[M+HCOO]-	WQXNXVUDBPYKBA-YFKPBYRVSA-N	C6H10N2O2	CC1=NCC[C@H](N1)C(=O)O	Alpha amino acids and derivatives	130.9477033
Molybdate|C06232	162.8934168	-1	[M-H]-	VLAPMBHFAWRUQP-UHFFFAOYSA-L	H2MoO4	O[Mo](=O)(=O)O	NA	151.0591189
Molybdate|C06232	184.8754168	-1	[M+Na-2H]-	VLAPMBHFAWRUQP-UHFFFAOYSA-L	H2MoO4	O[Mo](=O)(=O)O	NA	156.6820788
Molybdate|C06232	208.8989168	-1	[M+HCOO]-	VLAPMBHFAWRUQP-UHFFFAOYSA-L	H2MoO4	O[Mo](=O)(=O)O	NA	162.8357275
4-Methyl-L-glutamate|C06234	160.0615079	-1	[M-H]-	KRKRAOXTGDJWNI-BKLSDQPFSA-N	C6H11NO4	CC(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	131.8521864
4-Methyl-L-glutamate|C06234	182.0435079	-1	[M+Na-2H]-	KRKRAOXTGDJWNI-BKLSDQPFSA-N	C6H11NO4	CC(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	133.7671641
4-Methyl-L-glutamate|C06234	206.0670079	-1	[M+HCOO]-	KRKRAOXTGDJWNI-BKLSDQPFSA-N	C6H11NO4	CC(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	135.9269905
N-Acetylneuraminate 9-phosphate|C06241	388.0650119	-1	[M-H]-	SQMNIXJSBCSNCI-LUWBGTNYSA-N	C11H20NO12P	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COP(=O)(O)O)O)O)(C(=O)O)O)O	N-acylneuraminate-9-phosphates	178.8698645
N-Acetylneuraminate 9-phosphate|C06241	410.0470119	-1	[M+Na-2H]-	SQMNIXJSBCSNCI-LUWBGTNYSA-N	C11H20NO12P	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COP(=O)(O)O)O)O)(C(=O)O)O)O	N-acylneuraminate-9-phosphates	178.8895647
N-Acetylneuraminate 9-phosphate|C06241	434.0705119	-1	[M+HCOO]-	SQMNIXJSBCSNCI-LUWBGTNYSA-N	C11H20NO12P	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COP(=O)(O)O)O)O)(C(=O)O)O)O	N-acylneuraminate-9-phosphates	179.0509437
D-Ribose 1-diphosphate|C06248	292.9832699	-1	[M-H]-	JMZCANZTMZRVOD-PYHARJCCSA-N	C5H12O10P2	C1[C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)O)CO)O	NA	151.3200135
D-Ribose 1-diphosphate|C06248	314.9652699	-1	[M+Na-2H]-	JMZCANZTMZRVOD-PYHARJCCSA-N	C5H12O10P2	C1[C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)O)CO)O	NA	151.6282288
D-Ribose 1-diphosphate|C06248	338.9887699	-1	[M+HCOO]-	JMZCANZTMZRVOD-PYHARJCCSA-N	C5H12O10P2	C1[C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)O)CO)O	NA	152.0660311
2-Oxopentanoic acid|C06255	115.0400442	-1	[M-H]-	KDVFRMMRZOCFLS-UHFFFAOYSA-N	C5H8O3	CCCC(=O)C(=O)O	Short-chain keto acids and derivatives	125.2173603
2-Oxopentanoic acid|C06255	137.0220442	-1	[M+Na-2H]-	KDVFRMMRZOCFLS-UHFFFAOYSA-N	C5H8O3	CCCC(=O)C(=O)O	Short-chain keto acids and derivatives	128.3968771
2-Oxopentanoic acid|C06255	161.0455442	-1	[M+HCOO]-	KDVFRMMRZOCFLS-UHFFFAOYSA-N	C5H8O3	CCCC(=O)C(=O)O	Short-chain keto acids and derivatives	131.9210979
1-Deoxy-D-xylulose|C06257	133.0506089	-1	[M-H]-	IGUZJYCAXLYZEE-RFZPGFLSSA-N	C5H10O4	CC(=O)[C@H]([C@@H](CO)O)O	Monosaccharides	124.3582027
1-Deoxy-D-xylulose|C06257	155.0326089	-1	[M+Na-2H]-	IGUZJYCAXLYZEE-RFZPGFLSSA-N	C5H10O4	CC(=O)[C@H]([C@@H](CO)O)O	Monosaccharides	127.0272432
1-Deoxy-D-xylulose|C06257	179.0561089	-1	[M+HCOO]-	IGUZJYCAXLYZEE-RFZPGFLSSA-N	C5H10O4	CC(=O)[C@H]([C@@H](CO)O)O	Monosaccharides	129.9995801
Arsenic|C06269	73.9142965	-1	[M-H]-	RQNWIZPPADIBDY-UHFFFAOYSA-N	As	[As]	NA	348.8657224
Arsenic|C06269	95.8962965	-1	[M+Na-2H]-	RQNWIZPPADIBDY-UHFFFAOYSA-N	As	[As]	NA	361.1566818
Arsenic|C06269	119.9197965	-1	[M+HCOO]-	RQNWIZPPADIBDY-UHFFFAOYSA-N	As	[As]	NA	374.5334249
(+)-alpha-Pinene|C06306	135.1179006	-1	[M-H]-	GRWFGVWFFZKLTI-RKDXNWHRSA-N	C10H16	CC1=CC[C@@H]2C[C@H]1C2(C)C	Bicyclic monoterpenoids	132.5478532
(+)-alpha-Pinene|C06306	157.0999006	-1	[M+Na-2H]-	GRWFGVWFFZKLTI-RKDXNWHRSA-N	C10H16	CC1=CC[C@@H]2C[C@H]1C2(C)C	Bicyclic monoterpenoids	134.0416172
(+)-alpha-Pinene|C06306	181.1234006	-1	[M+HCOO]-	GRWFGVWFFZKLTI-RKDXNWHRSA-N	C10H16	CC1=CC[C@@H]2C[C@H]1C2(C)C	Bicyclic monoterpenoids	135.7439624
(-)-beta-Pinene|C06307	135.1179006	-1	[M-H]-	WTARULDDTDQWMU-IUCAKERBSA-N	C10H16	CC1([C@H]2CCC(=C)[C@@H]1C2)C	Bicyclic monoterpenoids	132.3981405
(-)-beta-Pinene|C06307	157.0999006	-1	[M+Na-2H]-	WTARULDDTDQWMU-IUCAKERBSA-N	C10H16	CC1([C@H]2CCC(=C)[C@@H]1C2)C	Bicyclic monoterpenoids	133.8804075
(-)-beta-Pinene|C06307	181.1234006	-1	[M+HCOO]-	WTARULDDTDQWMU-IUCAKERBSA-N	C10H16	CC1([C@H]2CCC(=C)[C@@H]1C2)C	Bicyclic monoterpenoids	135.5699654
Diplopterol|C06309	427.3945167	-1	[M-H]-	PNJBOAVCVAVRGR-UDCAXGDQSA-N	C30H52O	C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O	Hopanoids	210.7086286
Diplopterol|C06309	449.3765167	-1	[M+Na-2H]-	PNJBOAVCVAVRGR-UDCAXGDQSA-N	C30H52O	C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O	Hopanoids	212.728048
Diplopterol|C06309	473.4000167	-1	[M+HCOO]-	PNJBOAVCVAVRGR-UDCAXGDQSA-N	C30H52O	C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O	Hopanoids	215.1027554
Diploptene|C06310	409.383952	-1	[M-H]-	HHXYJYBYNZMZKX-PYQRSULMSA-N	C30H50	CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C	Hopanoids	213.102454
Diploptene|C06310	431.365952	-1	[M+Na-2H]-	HHXYJYBYNZMZKX-PYQRSULMSA-N	C30H50	CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C	Hopanoids	214.658267
Diploptene|C06310	455.389452	-1	[M+HCOO]-	HHXYJYBYNZMZKX-PYQRSULMSA-N	C30H50	CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C	Hopanoids	216.5275256
Biopterin|C06313	236.0788893	-1	[M-H]-	LHQIJBMDNUYRAM-UHFFFAOYSA-N	C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	152.1944122
Biopterin|C06313	258.0608893	-1	[M+Na-2H]-	LHQIJBMDNUYRAM-UHFFFAOYSA-N	C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	152.1247334
Biopterin|C06313	282.0843893	-1	[M+HCOO]-	LHQIJBMDNUYRAM-UHFFFAOYSA-N	C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	152.1464532
Lipoxin A4|C06314	351.2176744	-1	[M-H]-	IXAQOQZEOGMIQS-SSQFXEBMSA-N	C20H32O5	CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O	Lipoxins	189.7047606
Lipoxin A4|C06314	373.1996744	-1	[M+Na-2H]-	IXAQOQZEOGMIQS-SSQFXEBMSA-N	C20H32O5	CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O	Lipoxins	191.5549452
Lipoxin A4|C06314	397.2231744	-1	[M+HCOO]-	IXAQOQZEOGMIQS-SSQFXEBMSA-N	C20H32O5	CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O	Lipoxins	193.7465161
Lipoxin B4|C06315	351.2176744	-1	[M-H]-	UXVRTOKOJOMENI-WLPVFMORSA-N	C20H32O5	CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@H](CCCC(=O)O)O)O)O	Lipoxins	189.7047606
Lipoxin B4|C06315	373.1996744	-1	[M+Na-2H]-	UXVRTOKOJOMENI-WLPVFMORSA-N	C20H32O5	CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@H](CCCC(=O)O)O)O)O	Lipoxins	191.5549452
Lipoxin B4|C06315	397.2231744	-1	[M+HCOO]-	UXVRTOKOJOMENI-WLPVFMORSA-N	C20H32O5	CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@H](CCCC(=O)O)O)O)O	Lipoxins	193.7465161
Dehydro-D-arabinono-1,4-lactone|C06316	145.0142233	-1	[M-H]-	ZZZCUOFIHGPKAK-UWTATZPHSA-N	C5H6O5	C([C@@H]1C(=C(C(=O)O1)O)O)O	Butenolides	122.9257925
Dehydro-D-arabinono-1,4-lactone|C06316	166.9962233	-1	[M+Na-2H]-	ZZZCUOFIHGPKAK-UWTATZPHSA-N	C5H6O5	C([C@@H]1C(=C(C(=O)O1)O)O)O	Butenolides	124.5372195
Dehydro-D-arabinono-1,4-lactone|C06316	191.0197233	-1	[M+HCOO]-	ZZZCUOFIHGPKAK-UWTATZPHSA-N	C5H6O5	C([C@@H]1C(=C(C(=O)O1)O)O)O	Butenolides	126.3575076
Vanillyl alcohol|C06317	153.0556943	-1	[M-H]-	ZENOXNGFMSCLLL-UHFFFAOYSA-N	C8H10O3	COC1=C(C=CC(=C1)CO)O	Methoxyphenols	130.7560768
Vanillyl alcohol|C06317	175.0376943	-1	[M+Na-2H]-	ZENOXNGFMSCLLL-UHFFFAOYSA-N	C8H10O3	COC1=C(C=CC(=C1)CO)O	Methoxyphenols	132.1850596
Vanillyl alcohol|C06317	199.0611943	-1	[M+HCOO]-	ZENOXNGFMSCLLL-UHFFFAOYSA-N	C8H10O3	COC1=C(C=CC(=C1)CO)O	Methoxyphenols	133.8152627
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate|C06318	199.024788	-1	[M-H]-	UKFMEOHAOCKDOL-YLWLKBPMSA-N	C8H8O6	C1=C[C@@]([C@H](C=C1C(=O)O)O)(C(=O)O)O	Beta hydroxy acids and derivatives	137.394129
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate|C06318	221.006788	-1	[M+Na-2H]-	UKFMEOHAOCKDOL-YLWLKBPMSA-N	C8H8O6	C1=C[C@@]([C@H](C=C1C(=O)O)O)(C(=O)O)O	Beta hydroxy acids and derivatives	137.9255011
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate|C06318	245.030288	-1	[M+HCOO]-	UKFMEOHAOCKDOL-YLWLKBPMSA-N	C8H8O6	C1=C[C@@]([C@H](C=C1C(=O)O)O)(C(=O)O)O	Beta hydroxy acids and derivatives	138.5888413
Precorrin 6Y|C06319	895.3618322	-1	[M-H]-	KIAIWUYRVXWYAI-NTZNHEDZSA-N	C44H56N4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)(C5[C@@H]([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O	Precorrins	269.3135508
Precorrin 6Y|C06319	917.3438322	-1	[M+Na-2H]-	KIAIWUYRVXWYAI-NTZNHEDZSA-N	C44H56N4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)(C5[C@@H]([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O	Precorrins	275.0331913
Precorrin 6Y|C06319	941.3673322	-1	[M+HCOO]-	KIAIWUYRVXWYAI-NTZNHEDZSA-N	C44H56N4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)(C5[C@@H]([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O	Precorrins	281.3393559
Precorrin 6X|C06320	893.3461821	-1	[M-H]-	SOHWQLUTRKYCGZ-YTMGQXKNSA-N	C44H54N4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O	Precorrins	270.9443934
Precorrin 6X|C06320	915.3281821	-1	[M+Na-2H]-	SOHWQLUTRKYCGZ-YTMGQXKNSA-N	C44H54N4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O	Precorrins	276.5916018
Precorrin 6X|C06320	939.3516821	-1	[M+HCOO]-	SOHWQLUTRKYCGZ-YTMGQXKNSA-N	C44H54N4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O	Precorrins	282.8198327
Cyclohexa-1,5-diene-1-carbonyl-CoA|C06322	872.1497741	-1	[M-H]-	IHXBZDHPKCDGKN-TYHXJLICSA-N	C28H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O	Acyl CoAs	248.8854213
Cyclohexa-1,5-diene-1-carbonyl-CoA|C06322	894.1317741	-1	[M+Na-2H]-	IHXBZDHPKCDGKN-TYHXJLICSA-N	C28H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O	Acyl CoAs	253.1568438
Cyclohexa-1,5-diene-1-carbonyl-CoA|C06322	918.1552741	-1	[M+HCOO]-	IHXBZDHPKCDGKN-TYHXJLICSA-N	C28H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O	Acyl CoAs	257.8845233
Isoquinoline|C06323	128.0505493	-1	[M-H]-	AWJUIBRHMBBTKR-UHFFFAOYSA-N	C9H7N	C1=CC=C2C=NC=CC2=C1	Isoquinolines and derivatives	124.2211887
Isoquinoline|C06323	150.0325493	-1	[M+Na-2H]-	AWJUIBRHMBBTKR-UHFFFAOYSA-N	C9H7N	C1=CC=C2C=NC=CC2=C1	Isoquinolines and derivatives	125.3167007
Isoquinoline|C06323	174.0560493	-1	[M+HCOO]-	AWJUIBRHMBBTKR-UHFFFAOYSA-N	C9H7N	C1=CC=C2C=NC=CC2=C1	Isoquinolines and derivatives	126.5783586
Isocarbostyril|C06324	144.0454639	-1	[M-H]-	VDBNYAPERZTOOF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CNC2=O	Isoquinolones and derivatives	126.4303436
Isocarbostyril|C06324	166.0274639	-1	[M+Na-2H]-	VDBNYAPERZTOOF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CNC2=O	Isoquinolones and derivatives	127.1908737
Isocarbostyril|C06324	190.0509639	-1	[M+HCOO]-	VDBNYAPERZTOOF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CNC2=O	Isoquinolones and derivatives	128.0904505
2-Quinolinecarboxylic acid|C06325	172.0403785	-1	[M-H]-	LOAUVZALPPNFOQ-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC(=N2)C(=O)O	Quinoline carboxylic acids	134.5621434
2-Quinolinecarboxylic acid|C06325	194.0223785	-1	[M+Na-2H]-	LOAUVZALPPNFOQ-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC(=N2)C(=O)O	Quinoline carboxylic acids	134.788675
2-Quinolinecarboxylic acid|C06325	218.0458785	-1	[M+HCOO]-	LOAUVZALPPNFOQ-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC(=N2)C(=O)O	Quinoline carboxylic acids	135.1202626
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate|C06326	188.0928081	-1	[M-H]-	AMDDRMIFTJHJGD-RITPCOANSA-N	C8H15NO4	CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O	Alanine and derivatives	140.7667415
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate|C06326	210.0748081	-1	[M+Na-2H]-	AMDDRMIFTJHJGD-RITPCOANSA-N	C8H15NO4	CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O	Alanine and derivatives	142.1691633
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate|C06326	234.0983081	-1	[M+HCOO]-	AMDDRMIFTJHJGD-RITPCOANSA-N	C8H15NO4	CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O	Alanine and derivatives	143.7824358
Chelirubine|C06327	361.0955477	-1	[M-H]-	RNSBFHHWMMKJAM-UHFFFAOYSA-N	C21H16NO5	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	191.8518108
Chelirubine|C06327	383.0775477	-1	[M+Na-2H]-	RNSBFHHWMMKJAM-UHFFFAOYSA-N	C21H16NO5	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	191.2130158
Chelirubine|C06327	407.1010477	-1	[M+HCOO]-	RNSBFHHWMMKJAM-UHFFFAOYSA-N	C21H16NO5	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	190.6610947
6-Chlorobenzene-1,2,4-triol|C06328	158.9854217	-1	[M-H]-	GVZRJQSQNLOFNR-UHFFFAOYSA-N	C6H5ClO3	C1=C(C=C(C(=C1O)O)Cl)O	Hydroxyquinols and derivatives	124.9149529
6-Chlorobenzene-1,2,4-triol|C06328	180.9674217	-1	[M+Na-2H]-	GVZRJQSQNLOFNR-UHFFFAOYSA-N	C6H5ClO3	C1=C(C=C(C(=C1O)O)Cl)O	Hydroxyquinols and derivatives	126.5872197
6-Chlorobenzene-1,2,4-triol|C06328	204.9909217	-1	[M+HCOO]-	GVZRJQSQNLOFNR-UHFFFAOYSA-N	C6H5ClO3	C1=C(C=C(C(=C1O)O)Cl)O	Hydroxyquinols and derivatives	128.472923
2-Chloromaleylacetate|C06329	190.975251	-1	[M-H]-	QOHGUQUQCPIROQ-DAFODLJHSA-N	C6H5ClO5	C(C(=O)/C=C(\C(=O)O)/Cl)C(=O)O	Medium-chain keto acids and derivatives	133.5882696
2-Chloromaleylacetate|C06329	212.957251	-1	[M+Na-2H]-	QOHGUQUQCPIROQ-DAFODLJHSA-N	C6H5ClO5	C(C(=O)/C=C(\C(=O)O)/Cl)C(=O)O	Medium-chain keto acids and derivatives	135.0443454
2-Chloromaleylacetate|C06329	236.980751	-1	[M+HCOO]-	QOHGUQUQCPIROQ-DAFODLJHSA-N	C6H5ClO5	C(C(=O)/C=C(\C(=O)O)/Cl)C(=O)O	Medium-chain keto acids and derivatives	136.7079946
Quinoline-3,4-diol|C06330	160.0403785	-1	[M-H]-	BHTNYVRPYQQOMJ-UHFFFAOYSA-N	C9H7NO2	C1=CC=C2C(=C1)C(=O)C(=CN2)O	Hydroxyquinolones	130.7420902
Quinoline-3,4-diol|C06330	182.0223785	-1	[M+Na-2H]-	BHTNYVRPYQQOMJ-UHFFFAOYSA-N	C9H7NO2	C1=CC=C2C(=C1)C(=O)C(=CN2)O	Hydroxyquinolones	131.2398294
Quinoline-3,4-diol|C06330	206.0458785	-1	[M+HCOO]-	BHTNYVRPYQQOMJ-UHFFFAOYSA-N	C9H7NO2	C1=CC=C2C(=C1)C(=O)C(=CN2)O	Hydroxyquinolones	131.8600875
2-Methylquinoline-3,4-diol|C06331	174.0560286	-1	[M-H]-	FSCXZVPPDJYLDD-UHFFFAOYSA-N	C10H9NO2	CC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	135.3359555
2-Methylquinoline-3,4-diol|C06331	196.0380286	-1	[M+Na-2H]-	FSCXZVPPDJYLDD-UHFFFAOYSA-N	C10H9NO2	CC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	135.6481306
2-Methylquinoline-3,4-diol|C06331	220.0615286	-1	[M+HCOO]-	FSCXZVPPDJYLDD-UHFFFAOYSA-N	C10H9NO2	CC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	136.073936
N-Acetylanthranilate|C06332	178.0509432	-1	[M-H]-	QSACCXVHEVWNMX-UHFFFAOYSA-N	C9H9NO3	CC(=O)NC1=CC=CC=C1C(=O)O	Benzoic acids	135.8590202
N-Acetylanthranilate|C06332	200.0329432	-1	[M+Na-2H]-	QSACCXVHEVWNMX-UHFFFAOYSA-N	C9H9NO3	CC(=O)NC1=CC=CC=C1C(=O)O	Benzoic acids	136.702436
N-Acetylanthranilate|C06332	224.0564432	-1	[M+HCOO]-	QSACCXVHEVWNMX-UHFFFAOYSA-N	C9H9NO3	CC(=O)NC1=CC=CC=C1C(=O)O	Benzoic acids	137.7001064
2-Aminobenzenesulfonate|C06333	172.0073641	-1	[M-H]-	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	C6H7NO3S	C1=CC=C(C(=C1)N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	129.0538558
2-Aminobenzenesulfonate|C06333	193.9893641	-1	[M+Na-2H]-	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	C6H7NO3S	C1=CC=C(C(=C1)N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	130.4537092
2-Aminobenzenesulfonate|C06333	218.0128641	-1	[M+HCOO]-	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	C6H7NO3S	C1=CC=C(C(=C1)N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	132.0469064
Metanilic acid|C06334	172.0073641	-1	[M-H]-	ZAJAQTYSTDTMCU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC(=C1)S(=O)(=O)O)N	Benzenesulfonic acids and derivatives	129.0442705
Metanilic acid|C06334	193.9893641	-1	[M+Na-2H]-	ZAJAQTYSTDTMCU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC(=C1)S(=O)(=O)O)N	Benzenesulfonic acids and derivatives	130.4447905
Metanilic acid|C06334	218.0128641	-1	[M+HCOO]-	ZAJAQTYSTDTMCU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC(=C1)S(=O)(=O)O)N	Benzenesulfonic acids and derivatives	132.0387119
4-Aminobenzenesulfonate|C06335	172.0073641	-1	[M-H]-	HVBSAKJJOYLTQU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC=C1N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	130.3572327
4-Aminobenzenesulfonate|C06335	193.9893641	-1	[M+Na-2H]-	HVBSAKJJOYLTQU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC=C1N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	131.7545909
4-Aminobenzenesulfonate|C06335	218.0128641	-1	[M+HCOO]-	HVBSAKJJOYLTQU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC=C1N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	133.3463361
3-Sulfocatechol|C06336	188.9862943	-1	[M-H]-	VZYDKJOUEPFKMW-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C(=C1)S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	130.263844
3-Sulfocatechol|C06336	210.9682943	-1	[M+Na-2H]-	VZYDKJOUEPFKMW-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C(=C1)S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	131.3284701
3-Sulfocatechol|C06336	234.9917943	-1	[M+HCOO]-	VZYDKJOUEPFKMW-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C(=C1)S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	132.5588281
Terephthalate|C06337	165.0193087	-1	[M-H]-	KKEYFWRCBNTPAC-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)O)C(=O)O	P-phthalic acid and derivatives	130.7759236
Terephthalate|C06337	187.0013087	-1	[M+Na-2H]-	KKEYFWRCBNTPAC-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)O)C(=O)O	P-phthalic acid and derivatives	131.7035568
Terephthalate|C06337	211.0248087	-1	[M+HCOO]-	KKEYFWRCBNTPAC-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)O)C(=O)O	P-phthalic acid and derivatives	132.7901127
Quinolin-2-ol|C06338	144.0454639	-1	[M-H]-	LISFMEBWQUVKPJ-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CC(=O)N2	Hydroquinolones	127.1060635
Quinolin-2-ol|C06338	166.0274639	-1	[M+Na-2H]-	LISFMEBWQUVKPJ-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CC(=O)N2	Hydroquinolones	127.8173953
Quinolin-2-ol|C06338	190.0509639	-1	[M+HCOO]-	LISFMEBWQUVKPJ-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CC(=O)N2	Hydroquinolones	128.666872
2,5,6-Trihydroxy-5,6-dihydroquinoline|C06339	178.0509432	-1	[M-H]-	HPQLNKXDNOVXAK-UHFFFAOYSA-N	C9H9NO3	C1=CC2=C(C=CC(=O)N2)C(C1O)O	Hydroxyquinolones	137.42961
2,5,6-Trihydroxy-5,6-dihydroquinoline|C06339	200.0329432	-1	[M+Na-2H]-	HPQLNKXDNOVXAK-UHFFFAOYSA-N	C9H9NO3	C1=CC2=C(C=CC(=O)N2)C(C1O)O	Hydroxyquinolones	137.8422882
2,5,6-Trihydroxy-5,6-dihydroquinoline|C06339	224.0564432	-1	[M+HCOO]-	HPQLNKXDNOVXAK-UHFFFAOYSA-N	C9H9NO3	C1=CC2=C(C=CC(=O)N2)C(C1O)O	Hydroxyquinolones	138.376808
7alpha,27-Dihydroxycholesterol|C06341	417.3373957	-1	[M-H]-	RXMHNAKZMGJANZ-DTTSCKGMSA-N	C27H46O3	C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C	Trihydroxy bile acids, alcohols and derivatives	204.0297835
7alpha,27-Dihydroxycholesterol|C06341	439.3193957	-1	[M+Na-2H]-	RXMHNAKZMGJANZ-DTTSCKGMSA-N	C27H46O3	C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C	Trihydroxy bile acids, alcohols and derivatives	206.0955548
7alpha,27-Dihydroxycholesterol|C06341	463.3428957	-1	[M+HCOO]-	RXMHNAKZMGJANZ-DTTSCKGMSA-N	C27H46O3	C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C	Trihydroxy bile acids, alcohols and derivatives	208.5233337
Quinolin-2,8-diol|C06342	160.0403785	-1	[M-H]-	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC(=O)C=C2	Quinolones and derivatives	130.4743978
Quinolin-2,8-diol|C06342	182.0223785	-1	[M+Na-2H]-	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC(=O)C=C2	Quinolones and derivatives	130.9576732
Quinolin-2,8-diol|C06342	206.0458785	-1	[M+HCOO]-	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC(=O)C=C2	Quinolones and derivatives	131.5620838
4-Hydroxyquinoline|C06343	144.0454639	-1	[M-H]-	PMZDQRJGMBOQBF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=O)C=CN2	Hydroquinolones	126.1799595
4-Hydroxyquinoline|C06343	166.0274639	-1	[M+Na-2H]-	PMZDQRJGMBOQBF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=O)C=CN2	Hydroquinolones	126.912043
4-Hydroxyquinoline|C06343	190.0509639	-1	[M+HCOO]-	PMZDQRJGMBOQBF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=O)C=CN2	Hydroquinolones	127.7829386
3-Methyl-quinolin-2,8-diol|C06344	174.0560286	-1	[M-H]-	GODHBZSNKYNBID-UHFFFAOYSA-N	C10H9NO2	CC1=CC2=C(C(=CC=C2)O)NC1=O	Hydroxyquinolones	135.2332116
3-Methyl-quinolin-2,8-diol|C06344	196.0380286	-1	[M+Na-2H]-	GODHBZSNKYNBID-UHFFFAOYSA-N	C10H9NO2	CC1=CC2=C(C(=CC=C2)O)NC1=O	Hydroxyquinolones	135.5387306
3-Methyl-quinolin-2,8-diol|C06344	220.0615286	-1	[M+HCOO]-	GODHBZSNKYNBID-UHFFFAOYSA-N	C10H9NO2	CC1=CC2=C(C(=CC=C2)O)NC1=O	Hydroxyquinolones	135.95474
3-Methyl-quinolin-2-ol|C06345	158.061114	-1	[M-H]-	POYSUXIHCXBJPN-UHFFFAOYSA-N	C10H9NO	CC1=CC2=CC=CC=C2NC1=O	Hydroquinolones	131.6633873
3-Methyl-quinolin-2-ol|C06345	180.043114	-1	[M+Na-2H]-	POYSUXIHCXBJPN-UHFFFAOYSA-N	C10H9NO	CC1=CC2=CC=CC=C2NC1=O	Hydroquinolones	132.1535774
3-Methyl-quinolin-2-ol|C06345	204.066614	-1	[M+HCOO]-	POYSUXIHCXBJPN-UHFFFAOYSA-N	C10H9NO	CC1=CC2=CC=CC=C2NC1=O	Hydroquinolones	132.7673083
Benzophenone|C06354	181.065865	-1	[M-H]-	RWCCWEUUXYIKHB-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Benzophenones	139.4565778
Benzophenone|C06354	203.047865	-1	[M+Na-2H]-	RWCCWEUUXYIKHB-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Benzophenones	139.3997356
Benzophenone|C06354	227.071365	-1	[M+HCOO]-	RWCCWEUUXYIKHB-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Benzophenones	139.4311166
2,3',4,6-Tetrahydroxybenzophenone|C06355	245.0455235	-1	[M-H]-	QWRYPHZJTWQLFX-UHFFFAOYSA-N	C13H10O5	C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	153.0459118
2,3',4,6-Tetrahydroxybenzophenone|C06355	267.0275235	-1	[M+Na-2H]-	QWRYPHZJTWQLFX-UHFFFAOYSA-N	C13H10O5	C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	152.6867829
2,3',4,6-Tetrahydroxybenzophenone|C06355	291.0510235	-1	[M+HCOO]-	QWRYPHZJTWQLFX-UHFFFAOYSA-N	C13H10O5	C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	152.404506
2,4,6-Trihydroxybenzophenone|C06356	229.0506089	-1	[M-H]-	CPEXFJVZFNYXGU-UHFFFAOYSA-N	C13H10O4	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	150.2275216
2,4,6-Trihydroxybenzophenone|C06356	251.0326089	-1	[M+Na-2H]-	CPEXFJVZFNYXGU-UHFFFAOYSA-N	C13H10O4	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	149.9181599
2,4,6-Trihydroxybenzophenone|C06356	275.0561089	-1	[M+HCOO]-	CPEXFJVZFNYXGU-UHFFFAOYSA-N	C13H10O4	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	149.6865897
Methyl cinnamate|C06358	161.0607796	-1	[M-H]-	CCRCUPLGCSFEDV-BQYQJAHWSA-N	C10H10O2	COC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	134.318307
Methyl cinnamate|C06358	183.0427796	-1	[M+Na-2H]-	CCRCUPLGCSFEDV-BQYQJAHWSA-N	C10H10O2	COC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	135.3071132
Methyl cinnamate|C06358	207.0662796	-1	[M+HCOO]-	CCRCUPLGCSFEDV-BQYQJAHWSA-N	C10H10O2	COC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	136.4677182
Ethyl cinnamate|C06359	175.0764297	-1	[M-H]-	KBEBGUQPQBELIU-CMDGGOBGSA-N	C11H12O2	CCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	140.1193729
Ethyl cinnamate|C06359	197.0584297	-1	[M+Na-2H]-	KBEBGUQPQBELIU-CMDGGOBGSA-N	C11H12O2	CCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	140.8936385
Ethyl cinnamate|C06359	221.0819297	-1	[M+HCOO]-	KBEBGUQPQBELIU-CMDGGOBGSA-N	C11H12O2	CCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	141.8268091
Propyl cinnamate|C06360	189.0920798	-1	[M-H]-	OLLPXZHNCXACMM-CMDGGOBGSA-N	C12H14O2	CCCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	146.3754968
Propyl cinnamate|C06360	211.0740798	-1	[M+Na-2H]-	OLLPXZHNCXACMM-CMDGGOBGSA-N	C12H14O2	CCCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	147.081273
Propyl cinnamate|C06360	235.0975798	-1	[M+HCOO]-	OLLPXZHNCXACMM-CMDGGOBGSA-N	C12H14O2	CCCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	147.9466907
sym-Homospermidine|C06366	158.1662478	-1	[M-H]-	UODZHRGDSPLRMD-UHFFFAOYSA-N	C8H21N3	C(CCNCCCCN)CN	Dialkylamines	139.4706304
sym-Homospermidine|C06366	180.1482478	-1	[M+Na-2H]-	UODZHRGDSPLRMD-UHFFFAOYSA-N	C8H21N3	C(CCNCCCCN)CN	Dialkylamines	141.5033016
sym-Homospermidine|C06366	204.1717478	-1	[M+HCOO]-	UODZHRGDSPLRMD-UHFFFAOYSA-N	C8H21N3	C(CCNCCCCN)CN	Dialkylamines	143.8026821
1-Carboxyvinyl carboxyphosphonate|C06367	194.9699892	-1	[M-H]-	LPUFGTSGSICQBX-UHFFFAOYSA-N	C4H5O7P	C=C(C(=O)O)OP(=O)(C(=O)O)O	Organic phosphonic acids	131.4536943
1-Carboxyvinyl carboxyphosphonate|C06367	216.9519892	-1	[M+Na-2H]-	LPUFGTSGSICQBX-UHFFFAOYSA-N	C4H5O7P	C=C(C(=O)O)OP(=O)(C(=O)O)O	Organic phosphonic acids	132.9652604
1-Carboxyvinyl carboxyphosphonate|C06367	240.9754892	-1	[M+HCOO]-	LPUFGTSGSICQBX-UHFFFAOYSA-N	C4H5O7P	C=C(C(=O)O)OP(=O)(C(=O)O)O	Organic phosphonic acids	134.679764
3-(Hydrohydroxyphosphoryl)pyruvate|C06368	149.9723349	-1	[M-H]-	HCCCKZAEYPSHLD-UHFFFAOYSA-O	C3H4O5P	C(C(=O)C(=O)O)[P+](=O)O	Alpha-keto acids and derivatives	129.0698502
3-(Hydrohydroxyphosphoryl)pyruvate|C06368	171.9543349	-1	[M+Na-2H]-	HCCCKZAEYPSHLD-UHFFFAOYSA-O	C3H4O5P	C(C(=O)C(=O)O)[P+](=O)O	Alpha-keto acids and derivatives	131.6586446
3-(Hydrohydroxyphosphoryl)pyruvate|C06368	195.9778349	-1	[M+HCOO]-	HCCCKZAEYPSHLD-UHFFFAOYSA-O	C3H4O5P	C(C(=O)C(=O)O)[P+](=O)O	Alpha-keto acids and derivatives	134.5369104
2-Deoxy-D-glucose 6-phosphate|C06369	243.0275041	-1	[M-H]-	UQJFZAAGZAYVKZ-CERMHHMHSA-N	C6H13O8P	C1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Hexose phosphates	144.1558424
2-Deoxy-D-glucose 6-phosphate|C06369	265.0095041	-1	[M+Na-2H]-	UQJFZAAGZAYVKZ-CERMHHMHSA-N	C6H13O8P	C1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Hexose phosphates	144.6520729
2-Deoxy-D-glucose 6-phosphate|C06369	289.0330041	-1	[M+HCOO]-	UQJFZAAGZAYVKZ-CERMHHMHSA-N	C6H13O8P	C1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Hexose phosphates	145.286781
Lacto-N-tetraose|C06371	706.2411078	-1	[M-H]-	AXQLFFDZXPOFPO-FSGZUBPKSA-N	C26H45NO21	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O	Oligosaccharides	238.3179844
Lacto-N-tetraose|C06371	728.2231078	-1	[M+Na-2H]-	AXQLFFDZXPOFPO-FSGZUBPKSA-N	C26H45NO21	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O	Oligosaccharides	240.1587488
Lacto-N-tetraose|C06371	752.2466078	-1	[M+HCOO]-	AXQLFFDZXPOFPO-FSGZUBPKSA-N	C26H45NO21	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O	Oligosaccharides	242.3277412
Lacto-N-biose|C06372	382.1354608	-1	[M-H]-	HMQPEDMEOBLSQB-RPHKZZMBSA-N	C14H25NO11	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	Acylaminosugars	185.2773672
Lacto-N-biose|C06372	404.1174608	-1	[M+Na-2H]-	HMQPEDMEOBLSQB-RPHKZZMBSA-N	C14H25NO11	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	Acylaminosugars	184.9962939
Lacto-N-biose|C06372	428.1409608	-1	[M+HCOO]-	HMQPEDMEOBLSQB-RPHKZZMBSA-N	C14H25NO11	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	Acylaminosugars	184.8272688
Methylenediurea|C06381	131.0574256	-1	[M-H]-	KQVLODRFGIKJHZ-UHFFFAOYSA-N	C3H8N4O2	C(NC(=O)N)NC(=O)N	Ureas	125.2724776
Methylenediurea|C06381	153.0394256	-1	[M+Na-2H]-	KQVLODRFGIKJHZ-UHFFFAOYSA-N	C3H8N4O2	C(NC(=O)N)NC(=O)N	Ureas	128.1435934
Methylenediurea|C06381	177.0629256	-1	[M+HCOO]-	KQVLODRFGIKJHZ-UHFFFAOYSA-N	C3H8N4O2	C(NC(=O)N)NC(=O)N	Ureas	131.3245212
N-(Carboxyaminomethyl)urea|C06382	132.0414411	-1	[M-H]-	HEQOQFYJHRGZCD-UHFFFAOYSA-N	C3H7N3O3	C(NC(=O)N)NC(=O)O	Ureas	125.400966
N-(Carboxyaminomethyl)urea|C06382	154.0234411	-1	[M+Na-2H]-	HEQOQFYJHRGZCD-UHFFFAOYSA-N	C3H7N3O3	C(NC(=O)N)NC(=O)O	Ureas	128.2584594
N-(Carboxyaminomethyl)urea|C06382	178.0469411	-1	[M+HCOO]-	HEQOQFYJHRGZCD-UHFFFAOYSA-N	C3H7N3O3	C(NC(=O)N)NC(=O)O	Ureas	131.4237053
N-(Aminomethyl)urea|C06383	88.0516119	-1	[M-H]-	CKLDBLDTILPFHV-UHFFFAOYSA-N	C2H7N3O	C(N)NC(=O)N	Ureas	122.4949257
N-(Aminomethyl)urea|C06383	110.0336119	-1	[M+Na-2H]-	CKLDBLDTILPFHV-UHFFFAOYSA-N	C2H7N3O	C(N)NC(=O)N	Ureas	127.3023269
N-(Aminomethyl)urea|C06383	134.0571119	-1	[M+HCOO]-	CKLDBLDTILPFHV-UHFFFAOYSA-N	C2H7N3O	C(N)NC(=O)N	Ureas	132.5817718
N-(Hydroxymethyl)urea|C06384	89.03562748	-1	[M-H]-	VGGLHLAESQEWCR-UHFFFAOYSA-N	C2H6N2O2	C(NC(=O)N)O	Isoureas	123.0235614
N-(Hydroxymethyl)urea|C06384	111.0176275	-1	[M+Na-2H]-	VGGLHLAESQEWCR-UHFFFAOYSA-N	C2H6N2O2	C(NC(=O)N)O	Isoureas	127.8192743
N-(Hydroxymethyl)urea|C06384	135.0411275	-1	[M+HCOO]-	VGGLHLAESQEWCR-UHFFFAOYSA-N	C2H6N2O2	C(NC(=O)N)O	Isoureas	133.0850064
Dimethylenetriurea|C06385	203.0897883	-1	[M-H]-	OKNSZPQWMKXIEO-UHFFFAOYSA-N	C5H12N6O3	C(NC(=O)N)NC(=O)NCNC(=O)N	Oligourea amides	143.4908334
Dimethylenetriurea|C06385	225.0717883	-1	[M+Na-2H]-	OKNSZPQWMKXIEO-UHFFFAOYSA-N	C5H12N6O3	C(NC(=O)N)NC(=O)NCNC(=O)N	Oligourea amides	144.6637313
Dimethylenetriurea|C06385	249.0952883	-1	[M+HCOO]-	OKNSZPQWMKXIEO-UHFFFAOYSA-N	C5H12N6O3	C(NC(=O)N)NC(=O)NCNC(=O)N	Oligourea amides	146.0173275
Trimethylenetetraurea|C06386	275.1221511	-1	[M-H]-	NORSOBXRJTUXCY-UHFFFAOYSA-N	C7H16N8O4	C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N	Oligourea amides	162.6901727
Trimethylenetetraurea|C06386	297.1041511	-1	[M+Na-2H]-	NORSOBXRJTUXCY-UHFFFAOYSA-N	C7H16N8O4	C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N	Oligourea amides	163.1385122
Trimethylenetetraurea|C06386	321.1276511	-1	[M+HCOO]-	NORSOBXRJTUXCY-UHFFFAOYSA-N	C7H16N8O4	C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N	Oligourea amides	163.7252119
4-Chlorobenzoyl-CoA|C06387	904.0951517	-1	[M-H]-	DEPSOKCZMQPCBI-TYHXJLICSA-N	C28H39ClN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O	Acyl CoAs	253.4327878
4-Chlorobenzoyl-CoA|C06387	926.0771517	-1	[M+Na-2H]-	DEPSOKCZMQPCBI-TYHXJLICSA-N	C28H39ClN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O	Acyl CoAs	257.7016021
4-Chlorobenzoyl-CoA|C06387	950.1006517	-1	[M+HCOO]-	DEPSOKCZMQPCBI-TYHXJLICSA-N	C28H39ClN7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O	Acyl CoAs	262.4154353
16-alpha-Hydroxypregnenolone|C06390	331.2278451	-1	[M-H]-	ZAKJZPQDUPCXSD-WQQCJBPISA-N	C21H32O3	CC(=O)[C@H]1[C@@H](CC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	188.8654036
16-alpha-Hydroxypregnenolone|C06390	353.2098451	-1	[M+Na-2H]-	ZAKJZPQDUPCXSD-WQQCJBPISA-N	C21H32O3	CC(=O)[C@H]1[C@@H](CC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	189.3345026
16-alpha-Hydroxypregnenolone|C06390	377.2333451	-1	[M+HCOO]-	ZAKJZPQDUPCXSD-WQQCJBPISA-N	C21H32O3	CC(=O)[C@H]1[C@@H](CC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	189.9968278
Algestone|C06391	345.2071097	-1	[M-H]-	CXDWHYOBSJTRJU-SRWWVFQWSA-N	C21H30O4	CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O	Gluco/mineralocorticoids, progestogins and derivatives	190.792145
Algestone|C06391	367.1891097	-1	[M+Na-2H]-	CXDWHYOBSJTRJU-SRWWVFQWSA-N	C21H30O4	CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O	Gluco/mineralocorticoids, progestogins and derivatives	191.2142163
Algestone|C06391	391.2126097	-1	[M+HCOO]-	CXDWHYOBSJTRJU-SRWWVFQWSA-N	C21H30O4	CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O	Gluco/mineralocorticoids, progestogins and derivatives	191.8257498
16,17-Didehydropregnenolone|C06392	313.2172804	-1	[M-H]-	YLFRRPUBVUAHSR-LXQXBXIXSA-N	C21H30O2	CC(=O)C1=CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	20-oxosteroids	186.4783848
16,17-Didehydropregnenolone|C06392	335.1992804	-1	[M+Na-2H]-	YLFRRPUBVUAHSR-LXQXBXIXSA-N	C21H30O2	CC(=O)C1=CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	20-oxosteroids	186.8177204
16,17-Didehydropregnenolone|C06392	359.2227804	-1	[M+HCOO]-	YLFRRPUBVUAHSR-LXQXBXIXSA-N	C21H30O2	CC(=O)C1=CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	20-oxosteroids	187.3351615
delta-Cadinene|C06394	203.180501	-1	[M-H]-	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	C15H24	CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C	Sesquiterpenoids	156.9465953
delta-Cadinene|C06394	225.162501	-1	[M+Na-2H]-	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	C15H24	CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C	Sesquiterpenoids	157.550441
delta-Cadinene|C06394	249.186001	-1	[M+HCOO]-	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	C15H24	CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C	Sesquiterpenoids	158.3133641
ADP-D-glycero-beta-D-manno-heptose|C06397	618.0855033	-1	[M-H]-	KMSFWBYFWSKGGR-FQBROAFUSA-N	C17H27N5O16P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O	Purine nucleotide sugars	218.6448062
ADP-D-glycero-beta-D-manno-heptose|C06397	640.0675033	-1	[M+Na-2H]-	KMSFWBYFWSKGGR-FQBROAFUSA-N	C17H27N5O16P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O	Purine nucleotide sugars	219.882532
ADP-D-glycero-beta-D-manno-heptose|C06397	664.0910033	-1	[M+HCOO]-	KMSFWBYFWSKGGR-FQBROAFUSA-N	C17H27N5O16P2	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O	Purine nucleotide sugars	221.3877127
Hydrogenobyrinate|C06399	879.4033031	-1	[M-H]-	FJDBIDBCPIOVPG-QQHNNQQLSA-N	C45H60N4O14	C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)O	Precorrins	263.0828647
Hydrogenobyrinate|C06399	901.3853031	-1	[M+Na-2H]-	FJDBIDBCPIOVPG-QQHNNQQLSA-N	C45H60N4O14	C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)O	Precorrins	268.9820952
Hydrogenobyrinate|C06399	925.4088031	-1	[M+HCOO]-	FJDBIDBCPIOVPG-QQHNNQQLSA-N	C45H60N4O14	C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)O	Precorrins	275.4854115
Precorrin 3B|C06406	893.3097965	-1	[M-H]-	XJMAPDWWEYBIHV-PZDGQPBOSA-N	C43H50N4O17	C[C@@]12CC(=O)O[C@@]13[C@@](C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C\6/[C@H]([C@](/C(=C/C(=N3)[C@H]2CCC(=O)O)/N6)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)O	Tetrapyrroles and derivatives	270.8991071
Precorrin 3B|C06406	915.2917965	-1	[M+Na-2H]-	XJMAPDWWEYBIHV-PZDGQPBOSA-N	C43H50N4O17	C[C@@]12CC(=O)O[C@@]13[C@@](C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C\6/[C@H]([C@](/C(=C/C(=N3)[C@H]2CCC(=O)O)/N6)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)O	Tetrapyrroles and derivatives	276.4017214
Precorrin 3B|C06406	939.3152965	-1	[M+HCOO]-	XJMAPDWWEYBIHV-PZDGQPBOSA-N	C43H50N4O17	C[C@@]12CC(=O)O[C@@]13[C@@](C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C\6/[C@H]([C@](/C(=C/C(=N3)[C@H]2CCC(=O)O)/N6)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)O	Tetrapyrroles and derivatives	282.4749593
Precorrin 4|C06407	907.3254466	-1	[M-H]-	IOBDBIPWYQGVMM-VLMJWMIZSA-N	C44H52N4O17	CC(=O)C12C3=C([C@@](C(=N3)CC4=C(C(=C(N4)CC5=C([C@](C(=N5)/C=C(\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O	Tetrapyrroles and derivatives	273.8969543
Precorrin 4|C06407	929.3074466	-1	[M+Na-2H]-	IOBDBIPWYQGVMM-VLMJWMIZSA-N	C44H52N4O17	CC(=O)C12C3=C([C@@](C(=N3)CC4=C(C(=C(N4)CC5=C([C@](C(=N5)/C=C(\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O	Tetrapyrroles and derivatives	279.4837998
Precorrin 4|C06407	953.3309466	-1	[M+HCOO]-	IOBDBIPWYQGVMM-VLMJWMIZSA-N	C44H52N4O17	CC(=O)C12C3=C([C@@](C(=N3)CC4=C(C(=C(N4)CC5=C([C@](C(=N5)/C=C(\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O	Tetrapyrroles and derivatives	285.6428867
Precorrin 8X|C06408	879.4033031	-1	[M-H]-	IGCZFSMEIXUSJY-RATFVIFXSA-N	C45H60N4O14	C[C@H]1C2=N[C@@](CC3=N/C(=C(\C4=N[C@@](C5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)(C(=C2CCC(=O)O)C)C	Precorrins	261.8645754
Precorrin 8X|C06408	901.3853031	-1	[M+Na-2H]-	IGCZFSMEIXUSJY-RATFVIFXSA-N	C45H60N4O14	C[C@H]1C2=N[C@@](CC3=N/C(=C(\C4=N[C@@](C5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)(C(=C2CCC(=O)O)C)C	Precorrins	267.7553922
Precorrin 8X|C06408	925.4088031	-1	[M+HCOO]-	IGCZFSMEIXUSJY-RATFVIFXSA-N	C45H60N4O14	C[C@H]1C2=N[C@@](CC3=N/C(=C(\C4=N[C@@](C5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)(C(=C2CCC(=O)O)C)C	Precorrins	274.2494138
Quinoline|C06413	128.0505493	-1	[M-H]-	SMWDFEZZVXVKRB-UHFFFAOYSA-N	C9H7N	C1=CC=C2C(=C1)C=CC=N2	Quinolines and derivatives	123.2883113
Quinoline|C06413	150.0325493	-1	[M+Na-2H]-	SMWDFEZZVXVKRB-UHFFFAOYSA-N	C9H7N	C1=CC=C2C(=C1)C=CC=N2	Quinolines and derivatives	124.3217487
Quinoline|C06413	174.0560493	-1	[M+HCOO]-	SMWDFEZZVXVKRB-UHFFFAOYSA-N	C9H7N	C1=CC=C2C(=C1)C=CC=N2	Quinolines and derivatives	125.5178498
4-Quinolinecarboxylic acid|C06414	172.0403785	-1	[M-H]-	VQMSRUREDGBWKT-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C(=CC=N2)C(=O)O	Quinoline carboxylic acids	134.3396487
4-Quinolinecarboxylic acid|C06414	194.0223785	-1	[M+Na-2H]-	VQMSRUREDGBWKT-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C(=CC=N2)C(=O)O	Quinoline carboxylic acids	134.6230008
4-Quinolinecarboxylic acid|C06414	218.0458785	-1	[M+HCOO]-	VQMSRUREDGBWKT-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C(=CC=N2)C(=O)O	Quinoline carboxylic acids	135.0130184
Precorrin 5|C06416	921.3410967	-1	[M-H]-	OUPXZNRNMLYOGK-FNFWWFRLSA-N	C45H54N4O17	CC(=O)C12C3=C([C@@](C(=N3)CC4=N[C@@](CC5=C([C@](C(=N5)/C=C(\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)CCC(=O)O)CC(=O)O	Precorrins	275.9747281
Precorrin 5|C06416	943.3230967	-1	[M+Na-2H]-	OUPXZNRNMLYOGK-FNFWWFRLSA-N	C45H54N4O17	CC(=O)C12C3=C([C@@](C(=N3)CC4=N[C@@](CC5=C([C@](C(=N5)/C=C(\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)CCC(=O)O)CC(=O)O	Precorrins	281.6901833
Precorrin 5|C06416	967.3465967	-1	[M+HCOO]-	OUPXZNRNMLYOGK-FNFWWFRLSA-N	C45H54N4O17	CC(=O)C12C3=C([C@@](C(=N3)CC4=N[C@@](CC5=C([C@](C(=N5)/C=C(\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)CCC(=O)O)CC(=O)O	Precorrins	287.9829826
Octanoic acid|C06423	143.1077299	-1	[M-H]-	WWZKQHOCKIZLMA-UHFFFAOYSA-N	C8H16O2	CCCCCCCC(=O)O	Medium-chain fatty acids	136.4847243
Octanoic acid|C06423	165.0897299	-1	[M+Na-2H]-	WWZKQHOCKIZLMA-UHFFFAOYSA-N	C8H16O2	CCCCCCCC(=O)O	Medium-chain fatty acids	138.7548914
Octanoic acid|C06423	189.1132299	-1	[M+HCOO]-	WWZKQHOCKIZLMA-UHFFFAOYSA-N	C8H16O2	CCCCCCCC(=O)O	Medium-chain fatty acids	141.3128951
Tetradecanoic acid|C06424	227.2016304	-1	[M-H]-	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C14H28O2	CCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	162.9336085
Tetradecanoic acid|C06424	249.1836304	-1	[M+Na-2H]-	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C14H28O2	CCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	164.0767264
Tetradecanoic acid|C06424	273.2071304	-1	[M+HCOO]-	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C14H28O2	CCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	165.4580675
Icosanoic acid|C06425	311.2955308	-1	[M-H]-	VKOBVWXKNCXXDE-UHFFFAOYSA-N	C20H40O2	CCCCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	186.1084862
Icosanoic acid|C06425	333.2775308	-1	[M+Na-2H]-	VKOBVWXKNCXXDE-UHFFFAOYSA-N	C20H40O2	CCCCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	187.6276516
Icosanoic acid|C06425	357.3010308	-1	[M+HCOO]-	VKOBVWXKNCXXDE-UHFFFAOYSA-N	C20H40O2	CCCCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	189.4579816
(6Z,9Z,12Z)-Octadecatrienoic acid|C06426	277.2172804	-1	[M-H]-	VZCCETWTMQHEPK-QNEBEIHSSA-N	C18H30O2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O	Lineolic acids and derivatives	176.8425099
(6Z,9Z,12Z)-Octadecatrienoic acid|C06426	299.1992804	-1	[M+Na-2H]-	VZCCETWTMQHEPK-QNEBEIHSSA-N	C18H30O2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O	Lineolic acids and derivatives	178.3437807
(6Z,9Z,12Z)-Octadecatrienoic acid|C06426	323.2227804	-1	[M+HCOO]-	VZCCETWTMQHEPK-QNEBEIHSSA-N	C18H30O2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O	Lineolic acids and derivatives	180.1405674
(9Z,12Z,15Z)-Octadecatrienoic acid|C06427	277.2172804	-1	[M-H]-	DTOSIQBPPRVQHS-PDBXOOCHSA-N	C18H30O2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	176.8832294
(9Z,12Z,15Z)-Octadecatrienoic acid|C06427	299.1992804	-1	[M+Na-2H]-	DTOSIQBPPRVQHS-PDBXOOCHSA-N	C18H30O2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	178.3890421
(9Z,12Z,15Z)-Octadecatrienoic acid|C06427	323.2227804	-1	[M+HCOO]-	DTOSIQBPPRVQHS-PDBXOOCHSA-N	C18H30O2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	180.1907842
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid|C06428	301.2172804	-1	[M-H]-	JAZBEHYOTPTENJ-JLNKQSITSA-N	C20H30O2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	180.416601
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid|C06428	323.1992804	-1	[M+Na-2H]-	JAZBEHYOTPTENJ-JLNKQSITSA-N	C20H30O2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	181.9798992
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid|C06428	347.2227804	-1	[M+HCOO]-	JAZBEHYOTPTENJ-JLNKQSITSA-N	C20H30O2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	183.8532558
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid|C06429	327.2329305	-1	[M-H]-	MBMBGCFOFBJSGT-KUBAVDMBSA-N	C22H32O2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	Very long-chain fatty acids	185.6522935
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid|C06429	349.2149305	-1	[M+Na-2H]-	MBMBGCFOFBJSGT-KUBAVDMBSA-N	C22H32O2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	Very long-chain fatty acids	187.4714909
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid|C06429	373.2384305	-1	[M+HCOO]-	MBMBGCFOFBJSGT-KUBAVDMBSA-N	C22H32O2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	Very long-chain fatty acids	189.6322015
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine|C06432	1077.307183	-1	[M-H]-	FOEDSVRZGQIXSP-XSOIKTQOSA-N	C37H60N8O25P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	312.0229879
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine|C06432	1099.289183	-1	[M+Na-2H]-	FOEDSVRZGQIXSP-XSOIKTQOSA-N	C37H60N8O25P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	316.9083266
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine|C06432	1123.312683	-1	[M+HCOO]-	FOEDSVRZGQIXSP-XSOIKTQOSA-N	C37H60N8O25P2	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C	Pyrimidine nucleotide sugars	322.259617
5'-Benzoylphosphoadenosine|C06433	450.0819993	-1	[M-H]-	PTJTVELTWZMHPG-XNIJJKJLSA-N	C17H18N5O8P	C1=CC=C(C=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O	Purine ribonucleoside monophosphates	191.3860774
5'-Benzoylphosphoadenosine|C06433	472.0639993	-1	[M+Na-2H]-	PTJTVELTWZMHPG-XNIJJKJLSA-N	C17H18N5O8P	C1=CC=C(C=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O	Purine ribonucleoside monophosphates	191.529613
5'-Benzoylphosphoadenosine|C06433	496.0874993	-1	[M+HCOO]-	PTJTVELTWZMHPG-XNIJJKJLSA-N	C17H18N5O8P	C1=CC=C(C=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O	Purine ribonucleoside monophosphates	191.8302643
5'-Butyrylphosphoinosine|C06435	417.081665	-1	[M-H]-	OZEQQZFAGTZYSQ-FRJWGUMJSA-N	C14H19N4O9P	CCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2NC=NC3=O)O)O	Purine ribonucleoside monophosphates	186.4963605
5'-Butyrylphosphoinosine|C06435	439.063665	-1	[M+Na-2H]-	OZEQQZFAGTZYSQ-FRJWGUMJSA-N	C14H19N4O9P	CCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2NC=NC3=O)O)O	Purine ribonucleoside monophosphates	186.5510683
5'-Butyrylphosphoinosine|C06435	463.087165	-1	[M+HCOO]-	OZEQQZFAGTZYSQ-FRJWGUMJSA-N	C14H19N4O9P	CCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2NC=NC3=O)O)O	Purine ribonucleoside monophosphates	186.750904
5'-Butyrylphosphouridine|C06436	393.0704316	-1	[M-H]-	LMOXEPLBUSTKOV-FAQVLOEFSA-N	C13H19N2O10P	CCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O	NA	181.3694926
5'-Butyrylphosphouridine|C06436	415.0524316	-1	[M+Na-2H]-	LMOXEPLBUSTKOV-FAQVLOEFSA-N	C13H19N2O10P	CCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O	NA	181.6180306
5'-Butyrylphosphouridine|C06436	439.0759316	-1	[M+HCOO]-	LMOXEPLBUSTKOV-FAQVLOEFSA-N	C13H19N2O10P	CCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O	NA	182.0251042
Prostaglandin D1|C06438	353.2333245	-1	[M-H]-	CIMMACURCPXICP-PNQRDDRVSA-N	C20H34O5	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)O)O	Prostaglandins and related compounds	192.3277313
Prostaglandin D1|C06438	375.2153245	-1	[M+Na-2H]-	CIMMACURCPXICP-PNQRDDRVSA-N	C20H34O5	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)O)O	Prostaglandins and related compounds	193.5727807
Prostaglandin D1|C06438	399.2388245	-1	[M+HCOO]-	CIMMACURCPXICP-PNQRDDRVSA-N	C20H34O5	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)O)O	Prostaglandins and related compounds	195.0995615
Prostaglandin E3|C06439	349.2020243	-1	[M-H]-	CBOMORHDRONZRN-QLOYDKTKSA-N	C20H30O5	CC/C=C\C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O	Prostaglandins and related compounds	189.9157699
Prostaglandin E3|C06439	371.1840243	-1	[M+Na-2H]-	CBOMORHDRONZRN-QLOYDKTKSA-N	C20H30O5	CC/C=C\C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O	Prostaglandins and related compounds	191.257257
Prostaglandin E3|C06439	395.2075243	-1	[M+HCOO]-	CBOMORHDRONZRN-QLOYDKTKSA-N	C20H30O5	CC/C=C\C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O	Prostaglandins and related compounds	192.8866945
2-Dehydro-D-glucono-1,5-lactone|C06440	175.024788	-1	[M-H]-	JOGPHXUZRSLSAS-JJYYJPOSSA-N	C6H8O6	C([C@@H]1[C@H]([C@@H](C(=O)C(=O)O1)O)O)O	Delta valerolactones	129.7081996
2-Dehydro-D-glucono-1,5-lactone|C06440	197.006788	-1	[M+Na-2H]-	JOGPHXUZRSLSAS-JJYYJPOSSA-N	C6H8O6	C([C@@H]1[C@H]([C@@H](C(=O)C(=O)O1)O)O)O	Delta valerolactones	130.6413
2-Dehydro-D-glucono-1,5-lactone|C06440	221.030288	-1	[M+HCOO]-	JOGPHXUZRSLSAS-JJYYJPOSSA-N	C6H8O6	C([C@@H]1[C@H]([C@@H](C(=O)C(=O)O1)O)O)O	Delta valerolactones	131.7341933
L-Xylulose 1-phosphate|C06441	229.011854	-1	[M-H]-	XALHHFQIICWKJR-PYHARJCCSA-N	C5H11O8P	C1[C@@H]([C@H](C(O1)(COP(=O)(O)O)O)O)O	Pentose phosphates	140.1032764
L-Xylulose 1-phosphate|C06441	250.993854	-1	[M+Na-2H]-	XALHHFQIICWKJR-PYHARJCCSA-N	C5H11O8P	C1[C@@H]([C@H](C(O1)(COP(=O)(O)O)O)O)O	Pentose phosphates	140.7656863
L-Xylulose 1-phosphate|C06441	275.017354	-1	[M+HCOO]-	XALHHFQIICWKJR-PYHARJCCSA-N	C5H11O8P	C1[C@@H]([C@H](C(O1)(COP(=O)(O)O)O)O)O	Pentose phosphates	141.5739132
N(gamma)-Acetyldiaminobutyrate|C06442	159.0774923	-1	[M-H]-	YLZRFVZUZIJABA-YFKPBYRVSA-N	C6H12N2O3	CC(=O)NCC[C@@H](C(=O)O)N	Alpha amino acids	132.1420621
N(gamma)-Acetyldiaminobutyrate|C06442	181.0594923	-1	[M+Na-2H]-	YLZRFVZUZIJABA-YFKPBYRVSA-N	C6H12N2O3	CC(=O)NCC[C@@H](C(=O)O)N	Alpha amino acids	134.0466834
N(gamma)-Acetyldiaminobutyrate|C06442	205.0829923	-1	[M+HCOO]-	YLZRFVZUZIJABA-YFKPBYRVSA-N	C6H12N2O3	CC(=O)NCC[C@@H](C(=O)O)N	Alpha amino acids	136.194765
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine|C06446	417.1303158	-1	[M-H]-	KQPFLOCEYZIIRD-ZDUSSCGKSA-N	C20H22N2O8	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC=C2)O)O	Hippuric acids	191.1631379
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine|C06446	439.1123158	-1	[M+Na-2H]-	KQPFLOCEYZIIRD-ZDUSSCGKSA-N	C20H22N2O8	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC=C2)O)O	Hippuric acids	191.6465822
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine|C06446	463.1358158	-1	[M+HCOO]-	KQPFLOCEYZIIRD-ZDUSSCGKSA-N	C20H22N2O8	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC=C2)O)O	Hippuric acids	192.3196336
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide|C06447	416.1463003	-1	[M-H]-	NCOSLLNHKCFPFO-ZDUSSCGKSA-N	C20H23N3O7	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](C(=O)N)NC(=O)C2=C(C(=CC=C2)O)O	NA	191.7594678
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide|C06447	438.1283003	-1	[M+Na-2H]-	NCOSLLNHKCFPFO-ZDUSSCGKSA-N	C20H23N3O7	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](C(=O)N)NC(=O)C2=C(C(=CC=C2)O)O	NA	192.2876432
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide|C06447	462.1518003	-1	[M+HCOO]-	NCOSLLNHKCFPFO-ZDUSSCGKSA-N	C20H23N3O7	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](C(=O)N)NC(=O)C2=C(C(=CC=C2)O)O	NA	193.0099453
Myxochelin C|C06450	538.1830797	-1	[M-H]-	PQFUTLNOFNJSTL-HNNXBMFYSA-N	C27H29N3O9	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CNC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O	NA	211.5052051
Myxochelin C|C06450	560.1650797	-1	[M+Na-2H]-	PQFUTLNOFNJSTL-HNNXBMFYSA-N	C27H29N3O9	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CNC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O	NA	212.9740195
Myxochelin C|C06450	584.1885797	-1	[M+HCOO]-	PQFUTLNOFNJSTL-HNNXBMFYSA-N	C27H29N3O9	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CNC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O	NA	214.7271291
2-Hydroxyethylphosphonate|C06451	125.0008954	-1	[M-H]-	SEHJHHHUIGULEI-UHFFFAOYSA-N	C2H7O4P	C(CP(=O)(O)O)O	Organic phosphonic acids	124.607482
2-Hydroxyethylphosphonate|C06451	146.9828954	-1	[M+Na-2H]-	SEHJHHHUIGULEI-UHFFFAOYSA-N	C2H7O4P	C(CP(=O)(O)O)O	Organic phosphonic acids	128.5144287
2-Hydroxyethylphosphonate|C06451	171.0063954	-1	[M+HCOO]-	SEHJHHHUIGULEI-UHFFFAOYSA-N	C2H7O4P	C(CP(=O)(O)O)O	Organic phosphonic acids	132.8190793
(S)-2-Hydroxypropylphosphonate|C06452	139.0165455	-1	[M-H]-	ZFVCONUOLQASEW-VKHMYHEASA-N	C3H9O4P	C[C@@H](CP(=O)(O)O)O	Organic phosphonic acids	125.7846951
(S)-2-Hydroxypropylphosphonate|C06452	160.9985455	-1	[M+Na-2H]-	ZFVCONUOLQASEW-VKHMYHEASA-N	C3H9O4P	C[C@@H](CP(=O)(O)O)O	Organic phosphonic acids	129.0809453
(S)-2-Hydroxypropylphosphonate|C06452	185.0220455	-1	[M+HCOO]-	ZFVCONUOLQASEW-VKHMYHEASA-N	C3H9O4P	C[C@@H](CP(=O)(O)O)O	Organic phosphonic acids	132.7277378
Fosfomycin|C06454	137.0008954	-1	[M-H]-	YMDXZJFXQJVXBF-STHAYSLISA-N	C3H7O4P	C[C@H]1[C@H](O1)P(=O)(O)O	Organic phosphonic acids	123.64373
Fosfomycin|C06454	158.9828954	-1	[M+Na-2H]-	YMDXZJFXQJVXBF-STHAYSLISA-N	C3H7O4P	C[C@H]1[C@H](O1)P(=O)(O)O	Organic phosphonic acids	126.3023391
Fosfomycin|C06454	183.0063954	-1	[M+HCOO]-	YMDXZJFXQJVXBF-STHAYSLISA-N	C3H7O4P	C[C@H]1[C@H](O1)P(=O)(O)O	Organic phosphonic acids	129.2543699
Hydroxymethylphosphonate|C06455	110.9852453	-1	[M-H]-	GTTBQSNGUYHPNK-UHFFFAOYSA-N	CH5O4P	C(O)P(=O)(O)O	Organic phosphonic acids	126.6944027
Hydroxymethylphosphonate|C06455	132.9672453	-1	[M+Na-2H]-	GTTBQSNGUYHPNK-UHFFFAOYSA-N	CH5O4P	C(O)P(=O)(O)O	Organic phosphonic acids	131.4785769
Hydroxymethylphosphonate|C06455	156.9907453	-1	[M+HCOO]-	GTTBQSNGUYHPNK-UHFFFAOYSA-N	CH5O4P	C(O)P(=O)(O)O	Organic phosphonic acids	136.7290475
Phosphonoformate|C06456	124.9645099	-1	[M-H]-	ZJAOAACCNHFJAH-UHFFFAOYSA-N	CH3O5P	C(=O)(O)P(=O)(O)O	Organic phosphonic acids	122.9898433
Phosphonoformate|C06456	146.9465099	-1	[M+Na-2H]-	ZJAOAACCNHFJAH-UHFFFAOYSA-N	CH3O5P	C(=O)(O)P(=O)(O)O	Organic phosphonic acids	126.9788816
Phosphonoformate|C06456	170.9700099	-1	[M+HCOO]-	ZJAOAACCNHFJAH-UHFFFAOYSA-N	CH3O5P	C(=O)(O)P(=O)(O)O	Organic phosphonic acids	131.364332
Bialaphos|C06457	322.1173222	-1	[M-H]-	GINJFDRNADDBIN-FXQIFTODSA-N	C11H22N3O6P	C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N	Peptides	171.5653059
Bialaphos|C06457	344.0993222	-1	[M+Na-2H]-	GINJFDRNADDBIN-FXQIFTODSA-N	C11H22N3O6P	C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N	Peptides	171.9441875
Bialaphos|C06457	368.1228222	-1	[M+HCOO]-	GINJFDRNADDBIN-FXQIFTODSA-N	C11H22N3O6P	C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N	Peptides	172.4769392
N-Trimethyl-2-aminoethylphosphonate|C06459	167.0716551	-1	[M-H]-	VCANKBLUHKRQLL-UHFFFAOYSA-O	C5H15NO3P	C[N+](C)(C)CCP(=O)(O)O	Organic phosphonic acids	142.6514652
N-Trimethyl-2-aminoethylphosphonate|C06459	189.0536551	-1	[M+Na-2H]-	VCANKBLUHKRQLL-UHFFFAOYSA-O	C5H15NO3P	C[N+](C)(C)CCP(=O)(O)O	Organic phosphonic acids	144.7074937
N-Trimethyl-2-aminoethylphosphonate|C06459	213.0771551	-1	[M+HCOO]-	VCANKBLUHKRQLL-UHFFFAOYSA-O	C5H15NO3P	C[N+](C)(C)CCP(=O)(O)O	Organic phosphonic acids	147.0018141
Leukotriene F4|C06462	567.2745377	-1	[M-H]-	PYSODLWHFWCFLV-VJBFNVCUSA-N	C28H44N2O8S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Leukotrienes	233.4221898
Leukotriene F4|C06462	589.2565377	-1	[M+Na-2H]-	PYSODLWHFWCFLV-VJBFNVCUSA-N	C28H44N2O8S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Leukotrienes	237.500113
Leukotriene F4|C06462	613.2800377	-1	[M+HCOO]-	PYSODLWHFWCFLV-VJBFNVCUSA-N	C28H44N2O8S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Leukotrienes	242.1124854
Neuraminic acid|C06469	266.0881166	-1	[M-H]-	CERZMXAJYMMUDR-QBTAGHCHSA-N	C9H17NO8	C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)N)O	Neuraminic acids	153.1249115
Neuraminic acid|C06469	288.0701166	-1	[M+Na-2H]-	CERZMXAJYMMUDR-QBTAGHCHSA-N	C9H17NO8	C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)N)O	Neuraminic acids	153.0140438
Neuraminic acid|C06469	312.0936166	-1	[M+HCOO]-	CERZMXAJYMMUDR-QBTAGHCHSA-N	C9H17NO8	C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)N)O	Neuraminic acids	153.0061571
Muramic acid|C06470	250.093202	-1	[M-H]-	MSFSPUZXLOGKHJ-PGYHGBPZSA-N	C9H17NO7	C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1N)O)CO)O	Sugar acids and derivatives	153.2257186
Muramic acid|C06470	272.075202	-1	[M+Na-2H]-	MSFSPUZXLOGKHJ-PGYHGBPZSA-N	C9H17NO7	C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1N)O)CO)O	Sugar acids and derivatives	153.4712288
Muramic acid|C06470	296.098702	-1	[M+HCOO]-	MSFSPUZXLOGKHJ-PGYHGBPZSA-N	C9H17NO7	C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1N)O)CO)O	Sugar acids and derivatives	153.8419438
3,6-Anhydrogalactose|C06474	161.0455235	-1	[M-H]-	WZYRMLAWNVOIEX-BGPJRJDNSA-N	C6H10O5	C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O	Tetrahydrofurans	128.6690238
3,6-Anhydrogalactose|C06474	183.0275235	-1	[M+Na-2H]-	WZYRMLAWNVOIEX-BGPJRJDNSA-N	C6H10O5	C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O	Tetrahydrofurans	129.9526748
3,6-Anhydrogalactose|C06474	207.0510235	-1	[M+HCOO]-	WZYRMLAWNVOIEX-BGPJRJDNSA-N	C6H10O5	C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O	Tetrahydrofurans	131.4259231
Prostaglandin F1alpha|C06475	355.2489745	-1	[M-H]-	DZUXGQBLFALXCR-CDIPTNKSSA-N	C20H36O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O	Prostaglandins and related compounds	193.0163352
Prostaglandin F1alpha|C06475	377.2309745	-1	[M+Na-2H]-	DZUXGQBLFALXCR-CDIPTNKSSA-N	C20H36O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O	Prostaglandins and related compounds	194.2086942
Prostaglandin F1alpha|C06475	401.2544745	-1	[M+HCOO]-	DZUXGQBLFALXCR-CDIPTNKSSA-N	C20H36O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O	Prostaglandins and related compounds	195.6791962
Prostaglandin F3alpha|C06476	351.2176744	-1	[M-H]-	SAKGBZWJAIABSY-SAMSIYEGSA-N	C20H32O5	CC/C=C\C[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O	Prostaglandins and related compounds	190.4237796
Prostaglandin F3alpha|C06476	373.1996744	-1	[M+Na-2H]-	SAKGBZWJAIABSY-SAMSIYEGSA-N	C20H32O5	CC/C=C\C[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O	Prostaglandins and related compounds	191.8375169
Prostaglandin F3alpha|C06476	397.2231744	-1	[M+HCOO]-	SAKGBZWJAIABSY-SAMSIYEGSA-N	C20H32O5	CC/C=C\C[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O	Prostaglandins and related compounds	193.5469225
1,5-Anhydro-D-fructose|C06485	161.0455235	-1	[M-H]-	OCLOLUFOLJIQDC-HSUXUTPPSA-N	C6H10O5	C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O	Oxanes	128.264569
1,5-Anhydro-D-fructose|C06485	183.0275235	-1	[M+Na-2H]-	OCLOLUFOLJIQDC-HSUXUTPPSA-N	C6H10O5	C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O	Oxanes	129.531338
1,5-Anhydro-D-fructose|C06485	207.0510235	-1	[M+HCOO]-	OCLOLUFOLJIQDC-HSUXUTPPSA-N	C6H10O5	C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O	Oxanes	130.9861638
XV638|C06488	757.2272106	-1	[M-H]-	JDALSSGOBMTZEP-NWJWHWDBSA-N	C41H38N6O5S2	C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC(=C3)C(=O)NC4=NC=CS4)CC5=CC=CC(=C5)C(=O)NC6=NC=CS6)CC7=CC=CC=C7)O)O	Benzamides	242.2013099
XV638|C06488	779.2092106	-1	[M+Na-2H]-	JDALSSGOBMTZEP-NWJWHWDBSA-N	C41H38N6O5S2	C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC(=C3)C(=O)NC4=NC=CS4)CC5=CC=CC(=C5)C(=O)NC6=NC=CS6)CC7=CC=CC=C7)O)O	Benzamides	245.7028159
XV638|C06488	803.2327106	-1	[M+HCOO]-	JDALSSGOBMTZEP-NWJWHWDBSA-N	C41H38N6O5S2	C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC(=C3)C(=O)NC4=NC=CS4)CC5=CC=CC(=C5)C(=O)NC6=NC=CS6)CC7=CC=CC=C7)O)O	Benzamides	249.651408
Compound VII|C06489	347.1167704	-1	[M-H]-	FCSKOFQQCWLGMV-UHFFFAOYSA-N	C18H21ClN2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl	Phenol ethers	184.4402347
Compound VII|C06489	369.0987704	-1	[M+Na-2H]-	FCSKOFQQCWLGMV-UHFFFAOYSA-N	C18H21ClN2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl	Phenol ethers	184.6168841
Compound VII|C06489	393.1222704	-1	[M+HCOO]-	FCSKOFQQCWLGMV-UHFFFAOYSA-N	C18H21ClN2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl	Phenol ethers	184.9542693
WIN VI|C06490	313.1557427	-1	[M-H]-	IWZDYGHUSXWPPM-UHFFFAOYSA-N	C18H22N2O3	CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	180.4965688
WIN VI|C06490	335.1377427	-1	[M+Na-2H]-	IWZDYGHUSXWPPM-UHFFFAOYSA-N	C18H22N2O3	CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	180.5980562
WIN VI|C06490	359.1612427	-1	[M+HCOO]-	IWZDYGHUSXWPPM-UHFFFAOYSA-N	C18H22N2O3	CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	180.8505216
Compound WIN VIII|C06491	471.1094921	-1	[M-H]-	JLSNWEWWUSOSMP-UHFFFAOYSA-N	C21H26Cl2N2O6	C1COC(=N1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)COCOCCO)Cl	Dichlorobenzenes	202.9258735
Compound WIN VIII|C06491	493.0914921	-1	[M+Na-2H]-	JLSNWEWWUSOSMP-UHFFFAOYSA-N	C21H26Cl2N2O6	C1COC(=N1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)COCOCCO)Cl	Dichlorobenzenes	204.2805332
Compound WIN VIII|C06491	517.1149921	-1	[M+HCOO]-	JLSNWEWWUSOSMP-UHFFFAOYSA-N	C21H26Cl2N2O6	C1COC(=N1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)COCOCCO)Cl	Dichlorobenzenes	205.9153016
Compound II(R/S)|C06492	389.1637206	-1	[M-H]-	WOJFAPUTPSWFLJ-UHFFFAOYSA-N	C21H27ClN2O3	CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl	Phenol ethers	194.723568
Compound II(R/S)|C06492	411.1457206	-1	[M+Na-2H]-	WOJFAPUTPSWFLJ-UHFFFAOYSA-N	C21H27ClN2O3	CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl	Phenol ethers	195.6755603
Compound II(R/S)|C06492	435.1692206	-1	[M+HCOO]-	WOJFAPUTPSWFLJ-UHFFFAOYSA-N	C21H27ClN2O3	CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl	Phenol ethers	196.8729157
WIN54954|C06493	381.077798	-1	[M-H]-	JJDHAOLOHQTGMG-UHFFFAOYSA-N	C18H20Cl2N2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	188.0314637
WIN54954|C06493	403.059798	-1	[M+Na-2H]-	JJDHAOLOHQTGMG-UHFFFAOYSA-N	C18H20Cl2N2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	188.2643215
WIN54954|C06493	427.083298	-1	[M+HCOO]-	JJDHAOLOHQTGMG-UHFFFAOYSA-N	C18H20Cl2N2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	188.6656185
Compound V(S)|C06494	327.1713928	-1	[M-H]-	UXIYKMARWUSIKU-UHFFFAOYSA-N	C19H24N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C	Phenol ethers	183.9012318
Compound V(S)|C06494	349.1533928	-1	[M+Na-2H]-	UXIYKMARWUSIKU-UHFFFAOYSA-N	C19H24N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C	Phenol ethers	184.2134186
Compound V(S)|C06494	373.1768928	-1	[M+HCOO]-	UXIYKMARWUSIKU-UHFFFAOYSA-N	C19H24N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C	Phenol ethers	184.7001586
Compound III(S)|C06495	369.2183431	-1	[M-H]-	PZDSRPCFNWOUFP-UHFFFAOYSA-N	C22H30N2O3	CCC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	192.3588508
Compound III(S)|C06495	391.2003431	-1	[M+Na-2H]-	PZDSRPCFNWOUFP-UHFFFAOYSA-N	C22H30N2O3	CCC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	193.3706186
Compound III(S)|C06495	415.2238431	-1	[M+HCOO]-	PZDSRPCFNWOUFP-UHFFFAOYSA-N	C22H30N2O3	CCC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	194.6350875
Compound IV|C06496	341.1870429	-1	[M-H]-	FKLJPTJMIBLJAV-UHFFFAOYSA-N	C20H26N2O3	CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	187.2272788
Compound IV|C06496	363.1690429	-1	[M+Na-2H]-	FKLJPTJMIBLJAV-UHFFFAOYSA-N	C20H26N2O3	CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	187.7821192
Compound IV|C06496	387.1925429	-1	[M+HCOO]-	FKLJPTJMIBLJAV-UHFFFAOYSA-N	C20H26N2O3	CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	188.5418462
WIN I(S)|C06497	355.202693	-1	[M-H]-	NEAZMARKCJKUMF-UHFFFAOYSA-N	C21H28N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	190.1454108
WIN I(S)|C06497	377.184693	-1	[M+Na-2H]-	NEAZMARKCJKUMF-UHFFFAOYSA-N	C21H28N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	190.9410532
WIN I(S)|C06497	401.208193	-1	[M+HCOO]-	NEAZMARKCJKUMF-UHFFFAOYSA-N	C21H28N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	191.9669006
WIN56291|C06499	353.0464979	-1	[M-H]-	TUGBWRGTMLOFAX-UHFFFAOYSA-N	C16H16Cl2N2O3	CC1=NOC(=C1)CCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	178.9860089
WIN56291|C06499	375.0284979	-1	[M+Na-2H]-	TUGBWRGTMLOFAX-UHFFFAOYSA-N	C16H16Cl2N2O3	CC1=NOC(=C1)CCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	178.7106061
WIN56291|C06499	399.0519979	-1	[M+HCOO]-	TUGBWRGTMLOFAX-UHFFFAOYSA-N	C16H16Cl2N2O3	CC1=NOC(=C1)CCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	178.544992
5'-Guanylylmethylenebisphosphonate|C06500	520.0040957	-1	[M-H]-	PHBDHXOBFUBCJD-KQYNXXCUSA-N	C11H18N5O13P3	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside monophosphates	192.6481605
5'-Guanylylmethylenebisphosphonate|C06500	541.9860957	-1	[M+Na-2H]-	PHBDHXOBFUBCJD-KQYNXXCUSA-N	C11H18N5O13P3	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside monophosphates	192.7906021
5'-Guanylylmethylenebisphosphonate|C06500	566.0095957	-1	[M+HCOO]-	PHBDHXOBFUBCJD-KQYNXXCUSA-N	C11H18N5O13P3	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)NC(=NC2=O)N	Purine ribonucleoside monophosphates	193.0931987
Phosphotyrosine|C06501	260.0329238	-1	[M-H]-	DCWXELXMIBXGTH-QMMMGPOBSA-N	C9H12NO6P	C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O	Phenylalanine and derivatives	152.6616624
Phosphotyrosine|C06501	282.0149238	-1	[M+Na-2H]-	DCWXELXMIBXGTH-QMMMGPOBSA-N	C9H12NO6P	C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O	Phenylalanine and derivatives	152.9898187
Phosphotyrosine|C06501	306.0384238	-1	[M+HCOO]-	DCWXELXMIBXGTH-QMMMGPOBSA-N	C9H12NO6P	C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O	Phenylalanine and derivatives	153.4536522
4,6-Diamino-5-formamidopyrimidine|C06502	152.0577599	-1	[M-H]-	MVYUVUOSXNYQLL-UHFFFAOYSA-N	C5H7N5O	C1=NC(=C(C(=N1)N)NC=O)N	Aminopyrimidines and derivatives	127.8687126
4,6-Diamino-5-formamidopyrimidine|C06502	174.0397599	-1	[M+Na-2H]-	MVYUVUOSXNYQLL-UHFFFAOYSA-N	C5H7N5O	C1=NC(=C(C(=N1)N)NC=O)N	Aminopyrimidines and derivatives	129.2453165
4,6-Diamino-5-formamidopyrimidine|C06502	198.0632599	-1	[M+HCOO]-	MVYUVUOSXNYQLL-UHFFFAOYSA-N	C5H7N5O	C1=NC(=C(C(=N1)N)NC=O)N	Aminopyrimidines and derivatives	130.8102671
Hydrogenobyrinate a,c diamide|C06503	877.4352719	-1	[M-H]-	ZGGWTIPDUOTHRA-QQHNNQQLSA-N	C45H62N6O12	C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)N	Precorrins	260.7198735
Hydrogenobyrinate a,c diamide|C06503	899.4172719	-1	[M+Na-2H]-	ZGGWTIPDUOTHRA-QQHNNQQLSA-N	C45H62N6O12	C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)N	Precorrins	266.7157253
Hydrogenobyrinate a,c diamide|C06503	923.4407719	-1	[M+HCOO]-	ZGGWTIPDUOTHRA-QQHNNQQLSA-N	C45H62N6O12	C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)N	Precorrins	273.3237026
Cob(II)yrinate a,c diamide|C06504	935.3606419	-1	[M-H]-	IADMSJRJSGLGJI-OKJGWHJPSA-M	C45H61CoN6O12	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)N)CCC(=O)O.[Co+2]	NA	282.7160119
Cob(II)yrinate a,c diamide|C06504	957.3426419	-1	[M+Na-2H]-	IADMSJRJSGLGJI-OKJGWHJPSA-M	C45H61CoN6O12	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)N)CCC(=O)O.[Co+2]	NA	288.8609682
Cob(II)yrinate a,c diamide|C06504	981.3661419	-1	[M+HCOO]-	IADMSJRJSGLGJI-OKJGWHJPSA-M	C45H61CoN6O12	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)N)CCC(=O)O.[Co+2]	NA	295.6147499
Cob(I)yrinate a,c diamide|C06505	935.3606419	-1	[M-H]-	RIOREOKPRNNJQD-YYYLUSCNSA-M	C45H61CoN6O12	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)N)CCC(=O)O.[Co]	NA	294.4956098
Cob(I)yrinate a,c diamide|C06505	957.3426419	-1	[M+Na-2H]-	RIOREOKPRNNJQD-YYYLUSCNSA-M	C45H61CoN6O12	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)N)CCC(=O)O.[Co]	NA	300.8563783
Cob(I)yrinate a,c diamide|C06505	981.3661419	-1	[M+HCOO]-	RIOREOKPRNNJQD-YYYLUSCNSA-M	C45H61CoN6O12	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)N)CCC(=O)O.[Co]	NA	307.8341637
Adenosyl cobyrinate a,c diamide|C06506	1185.454656	-1	[M-H]-	OQTDHDDYVKUSEW-QOCQOLRHSA-M	C55H73CoN11O15	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)N)CCC(=O)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	NA	287.3089214
Adenosyl cobyrinate a,c diamide|C06506	1207.436656	-1	[M+Na-2H]-	OQTDHDDYVKUSEW-QOCQOLRHSA-M	C55H73CoN11O15	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)N)CCC(=O)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	NA	293.595759
Adenosyl cobyrinate a,c diamide|C06506	1231.460156	-1	[M+HCOO]-	OQTDHDDYVKUSEW-QOCQOLRHSA-M	C55H73CoN11O15	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)N)CCC(=O)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	NA	300.4176279
Adenosyl cobyrinate hexaamide|C06507	1181.518594	-1	[M-H]-	VVTADDMFKOUTNR-QOCQOLRHSA-M	C55H77CoN15O11	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)/C)(C)CCC(=O)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	NA	283.6932415
Adenosyl cobyrinate hexaamide|C06507	1203.500594	-1	[M+Na-2H]-	VVTADDMFKOUTNR-QOCQOLRHSA-M	C55H77CoN15O11	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)/C)(C)CCC(=O)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	NA	290.1273029
Adenosyl cobyrinate hexaamide|C06507	1227.524094	-1	[M+HCOO]-	VVTADDMFKOUTNR-QOCQOLRHSA-M	C55H77CoN15O11	C/C/1=C/2\[C@H]([C@]([C@@]([N-]2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)/C)(C)CCC(=O)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	NA	297.1056096
2'-Norberbamunine|C06512	581.2656872	-1	[M-H]-	MLNXJBWXCQOCIN-URLMMPGGSA-N	C35H38N2O6	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C[C@H]5C6=CC(=C(C=C6CCN5)OC)O)O)OC	Benzylisoquinolines	227.3919551
2'-Norberbamunine|C06512	603.2476872	-1	[M+Na-2H]-	MLNXJBWXCQOCIN-URLMMPGGSA-N	C35H38N2O6	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C[C@H]5C6=CC(=C(C=C6CCN5)OC)O)O)OC	Benzylisoquinolines	229.1922303
2'-Norberbamunine|C06512	627.2711872	-1	[M+HCOO]-	MLNXJBWXCQOCIN-URLMMPGGSA-N	C35H38N2O6	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C[C@H]5C6=CC(=C(C=C6CCN5)OC)O)O)OC	Benzylisoquinolines	231.319891
Obamegine|C06513	593.2656872	-1	[M-H]-	XGEAUXVPBXUBKN-WUFINQPMSA-N	C36H38N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC	Lignans, neolignans and related compounds	234.2816529
Obamegine|C06513	615.2476872	-1	[M+Na-2H]-	XGEAUXVPBXUBKN-WUFINQPMSA-N	C36H38N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC	Lignans, neolignans and related compounds	235.5927116
Obamegine|C06513	639.2711872	-1	[M+HCOO]-	XGEAUXVPBXUBKN-WUFINQPMSA-N	C36H38N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC	Lignans, neolignans and related compounds	237.1898626
Aromoline|C06514	593.2656872	-1	[M-H]-	ZVVVPJJQRQNTAT-URLMMPGGSA-N	C36H38N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=CC(=C(C(=C7CCN6C)OC)O)O3)C=C5)OC	Lignans, neolignans and related compounds	233.7775736
Aromoline|C06514	615.2476872	-1	[M+Na-2H]-	ZVVVPJJQRQNTAT-URLMMPGGSA-N	C36H38N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=CC(=C(C(=C7CCN6C)OC)O)O3)C=C5)OC	Lignans, neolignans and related compounds	235.166074
Aromoline|C06514	639.2711872	-1	[M+HCOO]-	ZVVVPJJQRQNTAT-URLMMPGGSA-N	C36H38N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=CC(=C(C(=C7CCN6C)OC)O)O3)C=C5)OC	Lignans, neolignans and related compounds	236.8470889
(R)-Norreticuline|C06516	314.1397583	-1	[M-H]-	FVEMXQCEJGGXJB-CQSZACIVSA-N	C18H21NO4	COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)O	Benzylisoquinolines	180.1711031
(R)-Norreticuline|C06516	336.1217583	-1	[M+Na-2H]-	FVEMXQCEJGGXJB-CQSZACIVSA-N	C18H21NO4	COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)O	Benzylisoquinolines	180.0809204
(R)-Norreticuline|C06516	360.1452583	-1	[M+HCOO]-	FVEMXQCEJGGXJB-CQSZACIVSA-N	C18H21NO4	COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)O	Benzylisoquinolines	180.1229111
Cuscohygrine|C06521	223.1815636	-1	[M-H]-	ZEBIACKKLGVLFZ-UHFFFAOYSA-N	C13H24N2O	CN1CCCC1CC(=O)CC2CCCN2C	Alkaloids and derivatives	162.0933266
Cuscohygrine|C06521	245.1635636	-1	[M+Na-2H]-	ZEBIACKKLGVLFZ-UHFFFAOYSA-N	C13H24N2O	CN1CCCC1CC(=O)CC2CCCN2C	Alkaloids and derivatives	162.6614693
Cuscohygrine|C06521	269.1870636	-1	[M+HCOO]-	ZEBIACKKLGVLFZ-UHFFFAOYSA-N	C13H24N2O	CN1CCCC1CC(=O)CC2CCCN2C	Alkaloids and derivatives	163.4006241
Strychnine|C06522	333.1608281	-1	[M-H]-	QMGVPVSNSZLJIA-FVWCLLPLSA-N	C21H22N2O2	C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75	Strychnos alkaloids	190.7595192
Strychnine|C06522	355.1428281	-1	[M+Na-2H]-	QMGVPVSNSZLJIA-FVWCLLPLSA-N	C21H22N2O2	C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75	Strychnos alkaloids	190.0625265
Strychnine|C06522	379.1663281	-1	[M+HCOO]-	QMGVPVSNSZLJIA-FVWCLLPLSA-N	C21H22N2O2	C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75	Strychnos alkaloids	189.4452926
Coniine|C06523	126.1287997	-1	[M-H]-	NDNUANOUGZGEPO-QMMMGPOBSA-N	C8H17N	CCC[C@H]1CCCCN1	Alkaloids and derivatives	132.8491171
Coniine|C06523	148.1107997	-1	[M+Na-2H]-	NDNUANOUGZGEPO-QMMMGPOBSA-N	C8H17N	CCC[C@H]1CCCCN1	Alkaloids and derivatives	135.0004798
Coniine|C06523	172.1342997	-1	[M+HCOO]-	NDNUANOUGZGEPO-QMMMGPOBSA-N	C8H17N	CCC[C@H]1CCCCN1	Alkaloids and derivatives	137.4248
Nornicotine|C06524	147.0927485	-1	[M-H]-	MYKUKUCHPMASKF-UHFFFAOYSA-N	C9H12N2	C1CC(NC1)C2=CN=CC=C2	Pyrrolidinylpyridines	134.5052353
Nornicotine|C06524	169.0747485	-1	[M+Na-2H]-	MYKUKUCHPMASKF-UHFFFAOYSA-N	C9H12N2	C1CC(NC1)C2=CN=CC=C2	Pyrrolidinylpyridines	135.4485533
Nornicotine|C06524	193.0982485	-1	[M+HCOO]-	MYKUKUCHPMASKF-UHFFFAOYSA-N	C9H12N2	C1CC(NC1)C2=CN=CC=C2	Pyrrolidinylpyridines	136.5586088
Gentianine|C06525	174.0560286	-1	[M-H]-	DFNZYFAJQPLJFI-UHFFFAOYSA-N	C10H9NO2	C=CC1=C2CCOC(=O)C2=CN=C1	Pyranopyridines	137.0477712
Gentianine|C06525	196.0380286	-1	[M+Na-2H]-	DFNZYFAJQPLJFI-UHFFFAOYSA-N	C10H9NO2	C=CC1=C2CCOC(=O)C2=CN=C1	Pyranopyridines	137.4705604
Gentianine|C06525	220.0615286	-1	[M+HCOO]-	DFNZYFAJQPLJFI-UHFFFAOYSA-N	C10H9NO2	C=CC1=C2CCOC(=O)C2=CN=C1	Pyranopyridines	138.0125558
Quinine|C06526	323.1764782	-1	[M-H]-	LOUPRKONTZGTKE-VOMFEXJBSA-N	C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O	Cinchona alkaloids	186.3232797
Quinine|C06526	345.1584782	-1	[M+Na-2H]-	LOUPRKONTZGTKE-VOMFEXJBSA-N	C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O	Cinchona alkaloids	186.3456492
Quinine|C06526	369.1819782	-1	[M+HCOO]-	LOUPRKONTZGTKE-VOMFEXJBSA-N	C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O	Cinchona alkaloids	186.5181149
Cinchonine|C06528	293.1659135	-1	[M-H]-	KMPWYEUPVWOPIM-FGVBSWQGSA-N	C19H22N2O	C=C[C@H]1CN2CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O	Cinchona alkaloids	180.2129844
Cinchonine|C06528	315.1479135	-1	[M+Na-2H]-	KMPWYEUPVWOPIM-FGVBSWQGSA-N	C19H22N2O	C=C[C@H]1CN2CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O	Cinchona alkaloids	180.0058415
Cinchonine|C06528	339.1714135	-1	[M+HCOO]-	KMPWYEUPVWOPIM-FGVBSWQGSA-N	C19H22N2O	C=C[C@H]1CN2CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O	Cinchona alkaloids	179.9205406
Cupreine|C06530	309.1608281	-1	[M-H]-	VJFMSYZSFUWQPZ-BPBOJLQBSA-N	C19H22N2O2	C=C[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O	Cinchona alkaloids	182.2523874
Cupreine|C06530	331.1428281	-1	[M+Na-2H]-	VJFMSYZSFUWQPZ-BPBOJLQBSA-N	C19H22N2O2	C=C[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O	Cinchona alkaloids	182.0962236
Cupreine|C06530	355.1663281	-1	[M+HCOO]-	VJFMSYZSFUWQPZ-BPBOJLQBSA-N	C19H22N2O2	C=C[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O	Cinchona alkaloids	182.0690618
alpha-Erythroidine|C06531	272.1291936	-1	[M-H]-	IXPDLJKEPLTCOU-FFSVYQOJSA-N	C16H19NO3	CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1	Erythrinanes	170.0748223
alpha-Erythroidine|C06531	294.1111936	-1	[M+Na-2H]-	IXPDLJKEPLTCOU-FFSVYQOJSA-N	C16H19NO3	CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1	Erythrinanes	169.7050029
alpha-Erythroidine|C06531	318.1346936	-1	[M+HCOO]-	IXPDLJKEPLTCOU-FFSVYQOJSA-N	C16H19NO3	CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1	Erythrinanes	169.4229399
beta-Erythroidine|C06532	272.1291936	-1	[M-H]-	PXWINCSLFXUWBZ-BBRMVZONSA-N	C16H19NO3	CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4	Indoles and derivatives	170.3163861
beta-Erythroidine|C06532	294.1111936	-1	[M+Na-2H]-	PXWINCSLFXUWBZ-BBRMVZONSA-N	C16H19NO3	CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4	Indoles and derivatives	169.932013
beta-Erythroidine|C06532	318.1346936	-1	[M+HCOO]-	PXWINCSLFXUWBZ-BBRMVZONSA-N	C16H19NO3	CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4	Indoles and derivatives	169.6340631
Papaverine|C06533	338.1397583	-1	[M-H]-	XQYZDYMELSJDRZ-UHFFFAOYSA-N	C20H21NO4	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	Benzylisoquinolines	187.1708486
Papaverine|C06533	360.1217583	-1	[M+Na-2H]-	XQYZDYMELSJDRZ-UHFFFAOYSA-N	C20H21NO4	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	Benzylisoquinolines	187.0113633
Papaverine|C06533	384.1452583	-1	[M+HCOO]-	XQYZDYMELSJDRZ-UHFFFAOYSA-N	C20H21NO4	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	Benzylisoquinolines	186.9825105
Heroin|C06534	368.150323	-1	[M-H]-	GVGLGOZIDCSQPN-PVHGPHFFSA-N	C21H23NO5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C	Morphinans	191.6340934
Heroin|C06534	390.132323	-1	[M+Na-2H]-	GVGLGOZIDCSQPN-PVHGPHFFSA-N	C21H23NO5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C	Morphinans	191.4471734
Heroin|C06534	414.155823	-1	[M+HCOO]-	GVGLGOZIDCSQPN-PVHGPHFFSA-N	C21H23NO5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C	Morphinans	191.3866041
Physostigmine|C06535	274.1560771	-1	[M-H]-	PIJVFDBKTWXHHD-HIFRSBDPSA-N	C15H21N3O2	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Pyrroloindoles	172.2382031
Physostigmine|C06535	296.1380771	-1	[M+Na-2H]-	PIJVFDBKTWXHHD-HIFRSBDPSA-N	C15H21N3O2	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Pyrroloindoles	172.1405881
Physostigmine|C06535	320.1615771	-1	[M+HCOO]-	PIJVFDBKTWXHHD-HIFRSBDPSA-N	C15H21N3O2	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Pyrroloindoles	172.1565571
Harmaline|C06536	213.1033132	-1	[M-H]-	QJOZJXNKVMFAET-UHFFFAOYSA-N	C13H14N2O	CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1	Harmala alkaloids	154.6283255
Harmaline|C06536	235.0853132	-1	[M+Na-2H]-	QJOZJXNKVMFAET-UHFFFAOYSA-N	C13H14N2O	CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1	Harmala alkaloids	154.5126881
Harmaline|C06536	259.1088132	-1	[M+HCOO]-	QJOZJXNKVMFAET-UHFFFAOYSA-N	C13H14N2O	CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1	Harmala alkaloids	154.4906424
Harmalol|C06537	199.0876631	-1	[M-H]-	CRQDWQWZCNKKAC-UHFFFAOYSA-N	C12H12N2O	CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1	Harmala alkaloids	149.0941289
Harmalol|C06537	221.0696631	-1	[M+Na-2H]-	CRQDWQWZCNKKAC-UHFFFAOYSA-N	C12H12N2O	CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1	Harmala alkaloids	148.9896149
Harmalol|C06537	245.0931631	-1	[M+HCOO]-	CRQDWQWZCNKKAC-UHFFFAOYSA-N	C12H12N2O	CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1	Harmala alkaloids	148.9730431
Harmine|C06538	211.0876631	-1	[M-H]-	BXNJHAXVSOCGBA-UHFFFAOYSA-N	C13H12N2O	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC	Harmala alkaloids	152.1045124
Harmine|C06538	233.0696631	-1	[M+Na-2H]-	BXNJHAXVSOCGBA-UHFFFAOYSA-N	C13H12N2O	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC	Harmala alkaloids	151.7923275
Harmine|C06538	257.0931631	-1	[M+HCOO]-	BXNJHAXVSOCGBA-UHFFFAOYSA-N	C13H12N2O	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC	Harmala alkaloids	151.5535039
Reserpine|C06539	607.2660812	-1	[M-H]-	QEVHRUUCFGRFIF-MDEJGZGSSA-N	C33H40N2O9	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	Yohimbine alkaloids	236.7791636
Reserpine|C06539	629.2480812	-1	[M+Na-2H]-	QEVHRUUCFGRFIF-MDEJGZGSSA-N	C33H40N2O9	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	Yohimbine alkaloids	239.6493345
Reserpine|C06539	653.2715812	-1	[M+HCOO]-	QEVHRUUCFGRFIF-MDEJGZGSSA-N	C33H40N2O9	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	Yohimbine alkaloids	242.9347637
Rescinnamine|C06540	633.2817313	-1	[M-H]-	SZLZWPPUNLXJEA-QEGASFHISA-N	C35H42N2O9	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)OC)OC	Yohimbine alkaloids	240.4428928
Rescinnamine|C06540	655.2637313	-1	[M+Na-2H]-	SZLZWPPUNLXJEA-QEGASFHISA-N	C35H42N2O9	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)OC)OC	Yohimbine alkaloids	243.6663643
Rescinnamine|C06540	679.2872313	-1	[M+HCOO]-	SZLZWPPUNLXJEA-QEGASFHISA-N	C35H42N2O9	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)OC)OC	Yohimbine alkaloids	247.331727
Deserpidine|C06541	577.2555165	-1	[M-H]-	CVBMAZKKCSYWQR-WCGOZPBSSA-N	C32H38N2O8	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	Yohimbine alkaloids	231.8630522
Deserpidine|C06541	599.2375165	-1	[M+Na-2H]-	CVBMAZKKCSYWQR-WCGOZPBSSA-N	C32H38N2O8	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	Yohimbine alkaloids	234.233762
Deserpidine|C06541	623.2610165	-1	[M+HCOO]-	CVBMAZKKCSYWQR-WCGOZPBSSA-N	C32H38N2O8	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	Yohimbine alkaloids	236.9800613
Ajmaline|C06542	325.1921283	-1	[M-H]-	CJDRUOGAGYHKKD-UORGRDHFSA-N	C20H26N2O2	CC[C@H]1[C@@H]2CC3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C	Ajmaline-sarpagine alkaloids	188.6741715
Ajmaline|C06542	347.1741283	-1	[M+Na-2H]-	CJDRUOGAGYHKKD-UORGRDHFSA-N	C20H26N2O2	CC[C@H]1[C@@H]2CC3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C	Ajmaline-sarpagine alkaloids	188.4238089
Ajmaline|C06542	371.1976283	-1	[M+HCOO]-	CJDRUOGAGYHKKD-UORGRDHFSA-N	C20H26N2O2	CC[C@H]1[C@@H]2CC3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C	Ajmaline-sarpagine alkaloids	188.2966794
Solanidine|C06543	396.3271653	-1	[M-H]-	JVKYZPBMZPJNAJ-OQFNDJACSA-N	C27H43NO	C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C	Solanidines and derivatives	205.2653582
Solanidine|C06543	418.3091653	-1	[M+Na-2H]-	JVKYZPBMZPJNAJ-OQFNDJACSA-N	C27H43NO	C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C	Solanidines and derivatives	206.6280801
Solanidine|C06543	442.3326653	-1	[M+HCOO]-	JVKYZPBMZPJNAJ-OQFNDJACSA-N	C27H43NO	C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C	Solanidines and derivatives	208.2860825
Veratridine|C06544	672.3389119	-1	[M-H]-	FVECELJHCSPHKY-UIHGVQCZSA-N	C36H51NO11	CC1CCC2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7(C(CCC6([C@@]5(O7)C[C@]4(C3CN2C1)O)C)OC(=O)C8=CC(=C(C=C8)OC)OC)O)O)O)O)(C)O	Cerveratrum-type alkaloids	237.2647773
Veratridine|C06544	694.3209119	-1	[M+Na-2H]-	FVECELJHCSPHKY-UIHGVQCZSA-N	C36H51NO11	CC1CCC2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7(C(CCC6([C@@]5(O7)C[C@]4(C3CN2C1)O)C)OC(=O)C8=CC(=C(C=C8)OC)OC)O)O)O)O)(C)O	Cerveratrum-type alkaloids	241.285566
Veratridine|C06544	718.3444119	-1	[M+HCOO]-	FVECELJHCSPHKY-UIHGVQCZSA-N	C36H51NO11	CC1CCC2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7(C(CCC6([C@@]5(O7)C[C@]4(C3CN2C1)O)C)OC(=O)C8=CC(=C(C=C8)OC)OC)O)O)O)O)(C)O	Cerveratrum-type alkaloids	245.8134622
Conessine|C06545	355.3118496	-1	[M-H]-	GPLGAQQQNWMVMM-MYAJQUOBSA-N	C24H40N2	C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C	Conanine-type alkaloids	195.3736829
Conessine|C06545	377.2938496	-1	[M+Na-2H]-	GPLGAQQQNWMVMM-MYAJQUOBSA-N	C24H40N2	C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C	Conanine-type alkaloids	196.3208986
Conessine|C06545	401.3173496	-1	[M+HCOO]-	GPLGAQQQNWMVMM-MYAJQUOBSA-N	C24H40N2	C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C	Conanine-type alkaloids	197.5141544
Mescaline|C06546	210.1135435	-1	[M-H]-	RHCSKNNOAZULRK-UHFFFAOYSA-N	C11H17NO3	COC1=CC(=CC(=C1OC)OC)CCN	Phenethylamines	150.2089421
Mescaline|C06546	232.0955435	-1	[M+Na-2H]-	RHCSKNNOAZULRK-UHFFFAOYSA-N	C11H17NO3	COC1=CC(=CC(=C1OC)OC)CCN	Phenethylamines	151.0124833
Mescaline|C06546	256.1190435	-1	[M+HCOO]-	RHCSKNNOAZULRK-UHFFFAOYSA-N	C11H17NO3	COC1=CC(=CC(=C1OC)OC)CCN	Phenethylamines	151.9865116
Arsonoacetate|C06550	182.9279948	-1	[M-H]-	SIYRQHPXBLWQRE-UHFFFAOYSA-N	C2H5AsO5	C(C(=O)O)[As](=O)(O)O	NA	138.6765591
Arsonoacetate|C06550	204.9099948	-1	[M+Na-2H]-	SIYRQHPXBLWQRE-UHFFFAOYSA-N	C2H5AsO5	C(C(=O)O)[As](=O)(O)O	NA	141.805491
Arsonoacetate|C06550	228.9334948	-1	[M+HCOO]-	SIYRQHPXBLWQRE-UHFFFAOYSA-N	C2H5AsO5	C(C(=O)O)[As](=O)(O)O	NA	145.2687436
Atrazine|C06551	214.0864732	-1	[M-H]-	MXWJVTOOROXGIU-UHFFFAOYSA-N	C8H14ClN5	CCNC1=NC(=NC(=N1)Cl)NC(C)C	Chloro-s-triazines	147.3174312
Atrazine|C06551	236.0684732	-1	[M+Na-2H]-	MXWJVTOOROXGIU-UHFFFAOYSA-N	C8H14ClN5	CCNC1=NC(=NC(=N1)Cl)NC(C)C	Chloro-s-triazines	148.3551202
Atrazine|C06551	260.0919732	-1	[M+HCOO]-	MXWJVTOOROXGIU-UHFFFAOYSA-N	C8H14ClN5	CCNC1=NC(=NC(=N1)Cl)NC(C)C	Chloro-s-triazines	149.571241
Hydroxyatrazine|C06552	196.1203602	-1	[M-H]-	NFMIMWNQWAWNDW-UHFFFAOYSA-N	C8H15N5O	CCNC1=NC(=O)N=C(N1)NC(C)C	1,3,5-triazines	145.3809803
Hydroxyatrazine|C06552	218.1023602	-1	[M+Na-2H]-	NFMIMWNQWAWNDW-UHFFFAOYSA-N	C8H15N5O	CCNC1=NC(=O)N=C(N1)NC(C)C	1,3,5-triazines	146.3855332
Hydroxyatrazine|C06552	242.1258602	-1	[M+HCOO]-	NFMIMWNQWAWNDW-UHFFFAOYSA-N	C8H15N5O	CCNC1=NC(=O)N=C(N1)NC(C)C	1,3,5-triazines	147.5640695
N-Isopropylammelide|C06553	169.0730756	-1	[M-H]-	DBFMBHXVWIURSV-UHFFFAOYSA-N	C6H10N4O2	CC(C)NC1=NC(=O)NC(=O)N1	N-aliphatic s-triazines	134.5220596
N-Isopropylammelide|C06553	191.0550756	-1	[M+Na-2H]-	DBFMBHXVWIURSV-UHFFFAOYSA-N	C6H10N4O2	CC(C)NC1=NC(=O)NC(=O)N1	N-aliphatic s-triazines	135.7686324
N-Isopropylammelide|C06553	215.0785756	-1	[M+HCOO]-	DBFMBHXVWIURSV-UHFFFAOYSA-N	C6H10N4O2	CC(C)NC1=NC(=O)NC(=O)N1	N-aliphatic s-triazines	137.1992481
Cyanuric acid|C06554	128.010141	-1	[M-H]-	ZFSLODLOARCGLH-UHFFFAOYSA-N	C3H3N3O3	C1(=O)NC(=O)NC(=O)N1	1,3,5-triazines	119.0156529
Cyanuric acid|C06554	149.992141	-1	[M+Na-2H]-	ZFSLODLOARCGLH-UHFFFAOYSA-N	C3H3N3O3	C1(=O)NC(=O)NC(=O)N1	1,3,5-triazines	121.2201424
Cyanuric acid|C06554	174.015641	-1	[M+HCOO]-	ZFSLODLOARCGLH-UHFFFAOYSA-N	C3H3N3O3	C1(=O)NC(=O)NC(=O)N1	1,3,5-triazines	123.6690245
Biuret|C06555	102.0308764	-1	[M-H]-	OHJMTUPIZMNBFR-UHFFFAOYSA-N	C2H5N3O2	C(=O)(N)NC(=O)N	Isoureas	120.7488894
Biuret|C06555	124.0128764	-1	[M+Na-2H]-	OHJMTUPIZMNBFR-UHFFFAOYSA-N	C2H5N3O2	C(=O)(N)NC(=O)N	Isoureas	124.7703661
Biuret|C06555	148.0363764	-1	[M+HCOO]-	OHJMTUPIZMNBFR-UHFFFAOYSA-N	C2H5N3O2	C(=O)(N)NC(=O)N	Isoureas	129.1942547
Deisopropylatrazine|C06556	172.039523	-1	[M-H]-	IVENSCMCQBJAKW-UHFFFAOYSA-N	C5H8ClN5	CCNC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	133.0295867
Deisopropylatrazine|C06556	194.021523	-1	[M+Na-2H]-	IVENSCMCQBJAKW-UHFFFAOYSA-N	C5H8ClN5	CCNC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	134.6055462
Deisopropylatrazine|C06556	218.045023	-1	[M+HCOO]-	IVENSCMCQBJAKW-UHFFFAOYSA-N	C5H8ClN5	CCNC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	136.3899278
Deisopropylhydroxyatrazine|C06557	154.07341	-1	[M-H]-	XRVCXZWINJOORX-UHFFFAOYSA-N	C5H9N5O	CCNC1=NC(=O)N=C(N1)N	1,3,5-triazines	130.6570562
Deisopropylhydroxyatrazine|C06557	176.05541	-1	[M+Na-2H]-	XRVCXZWINJOORX-UHFFFAOYSA-N	C5H9N5O	CCNC1=NC(=O)N=C(N1)N	1,3,5-triazines	132.1835779
Deisopropylhydroxyatrazine|C06557	200.07891	-1	[M+HCOO]-	XRVCXZWINJOORX-UHFFFAOYSA-N	C5H9N5O	CCNC1=NC(=O)N=C(N1)N	1,3,5-triazines	133.9124307
N-Ethylammelide|C06558	155.0574256	-1	[M-H]-	ILHRXTGGTUPFJR-UHFFFAOYSA-N	C5H8N4O2	CCNC1=NC(=O)NC(=O)N1	1,3,5-triazines	130.1801372
N-Ethylammelide|C06558	177.0394256	-1	[M+Na-2H]-	ILHRXTGGTUPFJR-UHFFFAOYSA-N	C5H8N4O2	CCNC1=NC(=O)NC(=O)N1	1,3,5-triazines	131.6732494
N-Ethylammelide|C06558	201.0629256	-1	[M+HCOO]-	ILHRXTGGTUPFJR-UHFFFAOYSA-N	C5H8N4O2	CCNC1=NC(=O)NC(=O)N1	1,3,5-triazines	133.3648593
Deethylatrazine|C06559	186.0551731	-1	[M-H]-	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	C6H10ClN5	CC(C)NC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	137.5701155
Deethylatrazine|C06559	208.0371731	-1	[M+Na-2H]-	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	C6H10ClN5	CC(C)NC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	138.9183775
Deethylatrazine|C06559	232.0606731	-1	[M+HCOO]-	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	C6H10ClN5	CC(C)NC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	140.4623944
Deisopropyldeethylatrazine|C06560	144.0082228	-1	[M-H]-	FVFVNNKYKYZTJU-UHFFFAOYSA-N	C3H4ClN5	C1(=NC(=NC(=N1)Cl)N)N	Chloro-s-triazines	122.9210412
Deisopropyldeethylatrazine|C06560	165.9902228	-1	[M+Na-2H]-	FVFVNNKYKYZTJU-UHFFFAOYSA-N	C3H4ClN5	C1(=NC(=NC(=N1)Cl)N)N	Chloro-s-triazines	125.2298761
Deisopropyldeethylatrazine|C06560	190.0137228	-1	[M+HCOO]-	FVFVNNKYKYZTJU-UHFFFAOYSA-N	C3H4ClN5	C1(=NC(=NC(=N1)Cl)N)N	Chloro-s-triazines	127.7955899
Naringenin chalcone|C06561	271.0611736	-1	[M-H]-	YQHMWTPYORBCMF-ZZXKWVIFSA-N	C15H12O5	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxychalcones	161.6604035
Naringenin chalcone|C06561	293.0431736	-1	[M+Na-2H]-	YQHMWTPYORBCMF-ZZXKWVIFSA-N	C15H12O5	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxychalcones	161.2907597
Naringenin chalcone|C06561	317.0666736	-1	[M+HCOO]-	YQHMWTPYORBCMF-ZZXKWVIFSA-N	C15H12O5	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxychalcones	161.0132859
(+)-Catechin|C06562	289.0717383	-1	[M-H]-	PFTAWBLQPZVEMU-DZGCQCFKSA-N	C15H14O6	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	Catechins	167.2576758
(+)-Catechin|C06562	311.0537383	-1	[M+Na-2H]-	PFTAWBLQPZVEMU-DZGCQCFKSA-N	C15H14O6	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	Catechins	166.806161
(+)-Catechin|C06562	335.0772383	-1	[M+HCOO]-	PFTAWBLQPZVEMU-DZGCQCFKSA-N	C15H14O6	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	Catechins	166.4424378
Genistein|C06563	269.0455235	-1	[M-H]-	TZBJGXHYKVUXJN-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O	Isoflavones	161.5037462
Genistein|C06563	291.0275235	-1	[M+Na-2H]-	TZBJGXHYKVUXJN-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O	Isoflavones	160.7394513
Genistein|C06563	315.0510235	-1	[M+HCOO]-	TZBJGXHYKVUXJN-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O	Isoflavones	160.0269083
Deacetoxycephalosporin C|C06565	356.0921565	-1	[M-H]-	NNQIJOYQWYKBOW-JWKOBGCHSA-N	C14H19N3O6S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O	Cephalosporins	178.6125387
Deacetoxycephalosporin C|C06565	378.0741565	-1	[M+Na-2H]-	NNQIJOYQWYKBOW-JWKOBGCHSA-N	C14H19N3O6S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O	Cephalosporins	178.6728661
Deacetoxycephalosporin C|C06565	402.0976565	-1	[M+HCOO]-	NNQIJOYQWYKBOW-JWKOBGCHSA-N	C14H19N3O6S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O	Cephalosporins	178.8719166
Cephamycin C|C06566	445.1034495	-1	[M-H]-	LXWBXEWUSAABOA-VXSYNFHWSA-N	C16H22N4O9S	CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N	Cephalosporin 3'-carbamates	194.52656
Cephamycin C|C06566	467.0854495	-1	[M+Na-2H]-	LXWBXEWUSAABOA-VXSYNFHWSA-N	C16H22N4O9S	CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N	Cephalosporin 3'-carbamates	194.9980764
Cephamycin C|C06566	491.1089495	-1	[M+HCOO]-	LXWBXEWUSAABOA-VXSYNFHWSA-N	C16H22N4O9S	CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N	Cephalosporin 3'-carbamates	195.6593997
O-Carbamoyl-deacetylcephalosporin C|C06568	415.0928848	-1	[M-H]-	LSRDVUINCBDNAZ-JWKOBGCHSA-N	C15H20N4O8S	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)COC(=O)N	Cephalosporin 3'-carbamates	187.9890786
O-Carbamoyl-deacetylcephalosporin C|C06568	437.0748848	-1	[M+Na-2H]-	LSRDVUINCBDNAZ-JWKOBGCHSA-N	C15H20N4O8S	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)COC(=O)N	Cephalosporin 3'-carbamates	188.1612696
O-Carbamoyl-deacetylcephalosporin C|C06568	461.0983848	-1	[M+HCOO]-	LSRDVUINCBDNAZ-JWKOBGCHSA-N	C15H20N4O8S	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)COC(=O)N	Cephalosporin 3'-carbamates	188.492905
7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C|C06569	431.0877994	-1	[M-H]-	JMCGENBWRIPSAH-LNSLMCEBSA-N	C15H20N4O9S	C1C(=C(N2[C@H](S1)[C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)O)C(=O)O)COC(=O)N	Cephalosporin 3'-carbamates	190.2672475
7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C|C06569	453.0697994	-1	[M+Na-2H]-	JMCGENBWRIPSAH-LNSLMCEBSA-N	C15H20N4O9S	C1C(=C(N2[C@H](S1)[C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)O)C(=O)O)COC(=O)N	Cephalosporin 3'-carbamates	190.4388809
7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C|C06569	477.0932994	-1	[M+HCOO]-	JMCGENBWRIPSAH-LNSLMCEBSA-N	C15H20N4O9S	C1C(=C(N2[C@H](S1)[C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)O)C(=O)O)COC(=O)N	Cephalosporin 3'-carbamates	190.7715546
Tetracycline|C06570	443.1459659	-1	[M-H]-	NWXMGUDVXFXRIG-WESIUVDSSA-N	C22H24N2O8	C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	Tetracyclines	205.5974003
Tetracycline|C06570	465.1279659	-1	[M+Na-2H]-	NWXMGUDVXFXRIG-WESIUVDSSA-N	C22H24N2O8	C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	Tetracyclines	206.1035406
Tetracycline|C06570	489.1514659	-1	[M+HCOO]-	NWXMGUDVXFXRIG-WESIUVDSSA-N	C22H24N2O8	C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	Tetracyclines	206.8127142
Chlortetracycline|C06571	477.1069936	-1	[M-H]-	DHPRQBPJLMKORJ-XRNKAMNCSA-N	C22H23ClN2O8	C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	Tetracyclines	210.3048354
Chlortetracycline|C06571	499.0889936	-1	[M+Na-2H]-	DHPRQBPJLMKORJ-XRNKAMNCSA-N	C22H23ClN2O8	C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	Tetracyclines	211.0970561
Chlortetracycline|C06571	523.1124936	-1	[M+HCOO]-	DHPRQBPJLMKORJ-XRNKAMNCSA-N	C22H23ClN2O8	C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	Tetracyclines	212.1176814
Nystatin|C06572	924.4962005	-1	[M-H]-	ZDFDJJJGIRGMBE-AFARJNEBSA-N	C47H75NO17	C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(/C=C/C=C/CC/C=C/C=C/C=C/C=C2)C)O)C)C)O)O)O)O)O)O)C(=O)O)O)O)N)O	Aminoglycosides	303.7176605
Nystatin|C06572	946.4782005	-1	[M+Na-2H]-	ZDFDJJJGIRGMBE-AFARJNEBSA-N	C47H75NO17	C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(/C=C/C=C/CC/C=C/C=C/C=C/C=C2)C)O)C)C)O)O)O)O)O)O)C(=O)O)O)O)N)O	Aminoglycosides	311.3991861
Nystatin|C06572	970.5017005	-1	[M+HCOO]-	ZDFDJJJGIRGMBE-AFARJNEBSA-N	C47H75NO17	C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(/C=C/C=C/CC/C=C/C=C/C=C/C=C2)C)O)C)C)O)O)O)O)O)O)C(=O)O)O)O)N)O	Aminoglycosides	319.8027577
Amphotericin B|C06573	922.4805505	-1	[M-H]-	APKFDSVGJQXUKY-INPOYWNPSA-N	C47H73NO17	C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O	Aminoglycosides	302.672702
Amphotericin B|C06573	944.4625505	-1	[M+Na-2H]-	APKFDSVGJQXUKY-INPOYWNPSA-N	C47H73NO17	C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O	Aminoglycosides	310.1953896
Amphotericin B|C06573	968.4860505	-1	[M+HCOO]-	APKFDSVGJQXUKY-INPOYWNPSA-N	C47H73NO17	C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O	Aminoglycosides	318.4298482
Ampicillin|C06574	348.1023272	-1	[M-H]-	AVKUERGKIZMTKX-NJBDSQKTSA-N	C16H19N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C	Penicillins	179.5025732
Ampicillin|C06574	370.0843272	-1	[M+Na-2H]-	AVKUERGKIZMTKX-NJBDSQKTSA-N	C16H19N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C	Penicillins	179.5263794
Ampicillin|C06574	394.1078272	-1	[M+HCOO]-	AVKUERGKIZMTKX-NJBDSQKTSA-N	C16H19N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C	Penicillins	179.6848771
p-Cymene|C06575	133.1022506	-1	[M-H]-	HFPZCAJZSCWRBC-UHFFFAOYSA-N	C10H14	CC1=CC=C(C=C1)C(C)C	Aromatic monoterpenoids	129.1840295
p-Cymene|C06575	155.0842506	-1	[M+Na-2H]-	HFPZCAJZSCWRBC-UHFFFAOYSA-N	C10H14	CC1=CC=C(C=C1)C(C)C	Aromatic monoterpenoids	130.8830862
p-Cymene|C06575	179.1077506	-1	[M+HCOO]-	HFPZCAJZSCWRBC-UHFFFAOYSA-N	C10H14	CC1=CC=C(C=C1)C(C)C	Aromatic monoterpenoids	132.8128706
p-Cumic alcohol|C06576	149.0971652	-1	[M-H]-	OIGWAXDAPKFNCQ-UHFFFAOYSA-N	C10H14O	CC(C)C1=CC=C(C=C1)CO	Aromatic monoterpenoids	135.2073761
p-Cumic alcohol|C06576	171.0791652	-1	[M+Na-2H]-	OIGWAXDAPKFNCQ-UHFFFAOYSA-N	C10H14O	CC(C)C1=CC=C(C=C1)CO	Aromatic monoterpenoids	136.6654896
p-Cumic alcohol|C06576	195.1026652	-1	[M+HCOO]-	OIGWAXDAPKFNCQ-UHFFFAOYSA-N	C10H14O	CC(C)C1=CC=C(C=C1)CO	Aromatic monoterpenoids	138.3373921
4-Isopropylbenzaldehyde|C06577	147.0815151	-1	[M-H]-	WTWBUQJHJGUZCY-UHFFFAOYSA-N	C10H12O	CC(C)C1=CC=C(C=C1)C=O	Aromatic monoterpenoids	133.0144873
4-Isopropylbenzaldehyde|C06577	169.0635151	-1	[M+Na-2H]-	WTWBUQJHJGUZCY-UHFFFAOYSA-N	C10H12O	CC(C)C1=CC=C(C=C1)C=O	Aromatic monoterpenoids	134.3706157
4-Isopropylbenzaldehyde|C06577	193.0870151	-1	[M+HCOO]-	WTWBUQJHJGUZCY-UHFFFAOYSA-N	C10H12O	CC(C)C1=CC=C(C=C1)C=O	Aromatic monoterpenoids	135.9293134
p-Cumate|C06578	163.0764297	-1	[M-H]-	CKMXAIVXVKGGFM-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C=C1)C(=O)O	Aromatic monoterpenoids	136.0257092
p-Cumate|C06578	185.0584297	-1	[M+Na-2H]-	CKMXAIVXVKGGFM-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C=C1)C(=O)O	Aromatic monoterpenoids	137.1164395
p-Cumate|C06578	209.0819297	-1	[M+HCOO]-	CKMXAIVXVKGGFM-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C=C1)C(=O)O	Aromatic monoterpenoids	138.3892257
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate|C06579	197.081909	-1	[M-H]-	BUZNWVREDOAOGD-DTWKUNHWSA-N	C10H14O4	CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)O	Menthane monoterpenoids	144.0723561
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate|C06579	219.063909	-1	[M+Na-2H]-	BUZNWVREDOAOGD-DTWKUNHWSA-N	C10H14O4	CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)O	Menthane monoterpenoids	144.8717214
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate|C06579	243.087409	-1	[M+HCOO]-	BUZNWVREDOAOGD-DTWKUNHWSA-N	C10H14O4	CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)O	Menthane monoterpenoids	145.8359187
2,3-Dihydroxy-p-cumate|C06580	195.066259	-1	[M-H]-	ZHDLAGPONFNQMZ-UHFFFAOYSA-N	C10H12O4	CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O	Aromatic monoterpenoids	142.0164489
2,3-Dihydroxy-p-cumate|C06580	217.048259	-1	[M+Na-2H]-	ZHDLAGPONFNQMZ-UHFFFAOYSA-N	C10H12O4	CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O	Aromatic monoterpenoids	142.7045631
2,3-Dihydroxy-p-cumate|C06580	241.071759	-1	[M+HCOO]-	ZHDLAGPONFNQMZ-UHFFFAOYSA-N	C10H12O4	CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O	Aromatic monoterpenoids	143.5454428
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate|C06581	227.0560882	-1	[M-H]-	QIADQBIXDULDTJ-XYMCEGRYSA-N	C10H12O6	CC(C)C(=O)/C=C\C(=C(/C(=O)O)\O)\C(=O)O	Medium-chain keto acids and derivatives	147.5788286
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate|C06581	249.0380882	-1	[M+Na-2H]-	QIADQBIXDULDTJ-XYMCEGRYSA-N	C10H12O6	CC(C)C(=O)/C=C\C(=C(/C(=O)O)\O)\C(=O)O	Medium-chain keto acids and derivatives	148.2885869
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate|C06581	273.0615882	-1	[M+HCOO]-	QIADQBIXDULDTJ-XYMCEGRYSA-N	C10H12O6	CC(C)C(=O)/C=C\C(=C(/C(=O)O)\O)\C(=O)O	Medium-chain keto acids and derivatives	149.1630845
4-Chlorobiphenyl|C06584	187.031978	-1	[M-H]-	FPWNLURCHDRMHC-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	134.9021812
4-Chlorobiphenyl|C06584	209.013978	-1	[M+Na-2H]-	FPWNLURCHDRMHC-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	134.9697086
4-Chlorobiphenyl|C06584	233.037478	-1	[M+HCOO]-	FPWNLURCHDRMHC-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	135.1326004
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl|C06585	221.0374574	-1	[M-H]-	AUTJOUWLKSMLFP-NWDGAFQWSA-N	C12H11ClO2	C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O	Chlorobenzenes	147.7047011
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl|C06585	243.0194574	-1	[M+Na-2H]-	AUTJOUWLKSMLFP-NWDGAFQWSA-N	C12H11ClO2	C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O	Chlorobenzenes	147.8503319
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl|C06585	267.0429574	-1	[M+HCOO]-	AUTJOUWLKSMLFP-NWDGAFQWSA-N	C12H11ClO2	C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O	Chlorobenzenes	148.1084017
2,3-Dihydroxy-4'-chlorobiphenyl|C06586	219.0218073	-1	[M-H]-	DVSRTUCUOATCJD-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=C(C(=C1)O)O)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	142.8776715
2,3-Dihydroxy-4'-chlorobiphenyl|C06586	241.0038073	-1	[M+Na-2H]-	DVSRTUCUOATCJD-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=C(C(=C1)O)O)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	142.7246814
2,3-Dihydroxy-4'-chlorobiphenyl|C06586	265.0273073	-1	[M+HCOO]-	DVSRTUCUOATCJD-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=C(C(=C1)O)O)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	142.6546846
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate|C06587	251.0116365	-1	[M-H]-	AIUXSVZNECQYBE-PGSNLPAFSA-N	C12H9ClO4	C1=CC(=CC=C1/C(=C/C=C/C(=O)C(=O)O)/O)Cl	Medium-chain keto acids and derivatives	151.6089267
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate|C06587	272.9936365	-1	[M+Na-2H]-	AIUXSVZNECQYBE-PGSNLPAFSA-N	C12H9ClO4	C1=CC(=CC=C1/C(=C/C=C/C(=O)C(=O)O)/O)Cl	Medium-chain keto acids and derivatives	151.7576568
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate|C06587	297.0171365	-1	[M+HCOO]-	AIUXSVZNECQYBE-PGSNLPAFSA-N	C12H9ClO4	C1=CC(=CC=C1/C(=C/C=C/C(=O)C(=O)O)/O)Cl	Medium-chain keto acids and derivatives	152.0322747
Biphenyl|C06588	153.0709504	-1	[M-H]-	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	C12H10	C1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	131.3969119
Biphenyl|C06588	175.0529504	-1	[M+Na-2H]-	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	C12H10	C1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	131.7380302
Biphenyl|C06588	199.0764504	-1	[M+HCOO]-	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	C12H10	C1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	132.1925132
cis-2,3-Dihydro-2,3-dihydroxybiphenyl|C06589	187.0764297	-1	[M-H]-	UMAHGMFKBJHGME-NWDGAFQWSA-N	C12H12O2	C1=CC=C(C=C1)C2=CC=C[C@@H]([C@@H]2O)O	Benzene and substituted derivatives	142.7997445
cis-2,3-Dihydro-2,3-dihydroxybiphenyl|C06589	209.0584297	-1	[M+Na-2H]-	UMAHGMFKBJHGME-NWDGAFQWSA-N	C12H12O2	C1=CC=C(C=C1)C2=CC=C[C@@H]([C@@H]2O)O	Benzene and substituted derivatives	143.0561941
cis-2,3-Dihydro-2,3-dihydroxybiphenyl|C06589	233.0819297	-1	[M+HCOO]-	UMAHGMFKBJHGME-NWDGAFQWSA-N	C12H12O2	C1=CC=C(C=C1)C2=CC=C[C@@H]([C@@H]2O)O	Benzene and substituted derivatives	143.4283916
epsilon-Caprolactam|C06593	112.0767641	-1	[M-H]-	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	C6H11NO	C1CCC(=O)NCC1	Caprolactams	123.2290078
epsilon-Caprolactam|C06593	134.0587641	-1	[M+Na-2H]-	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	C6H11NO	C1CCC(=O)NCC1	Caprolactams	125.7561587
epsilon-Caprolactam|C06593	158.0822641	-1	[M+HCOO]-	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	C6H11NO	C1CCC(=O)NCC1	Caprolactams	128.5739074
1,2,4-Trichlorobenzene|C06594	178.9227332	-1	[M-H]-	PBKONEOXTCPAFI-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C=C1Cl)Cl)Cl	Chlorobenzenes	118.5447066
1,2,4-Trichlorobenzene|C06594	200.9047332	-1	[M+Na-2H]-	PBKONEOXTCPAFI-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C=C1Cl)Cl)Cl	Chlorobenzenes	120.4243068
1,2,4-Trichlorobenzene|C06594	224.9282332	-1	[M+HCOO]-	PBKONEOXTCPAFI-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C=C1Cl)Cl)Cl	Chlorobenzenes	122.53519
gamma-Pentachlorocyclohexene|C06596	250.8760886	-1	[M-H]-	MQYAVRUCONBHOR-JSTMLOLSSA-N	C6H5Cl5	C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	134.41366
gamma-Pentachlorocyclohexene|C06596	272.8580886	-1	[M+Na-2H]-	MQYAVRUCONBHOR-JSTMLOLSSA-N	C6H5Cl5	C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	135.8256808
gamma-Pentachlorocyclohexene|C06596	296.8815886	-1	[M+HCOO]-	MQYAVRUCONBHOR-JSTMLOLSSA-N	C6H5Cl5	C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	137.4410402
1,3,4,6-Tetrachloro-1,4-cyclohexadiene|C06597	214.8994109	-1	[M-H]-	HKAJKOBDBFGGIU-AWFVSMACSA-N	C6H4Cl4	C1=C([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl	Vinyl chlorides	130.811229
1,3,4,6-Tetrachloro-1,4-cyclohexadiene|C06597	236.8814109	-1	[M+Na-2H]-	HKAJKOBDBFGGIU-AWFVSMACSA-N	C6H4Cl4	C1=C([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl	Vinyl chlorides	132.5383846
1,3,4,6-Tetrachloro-1,4-cyclohexadiene|C06597	260.9049109	-1	[M+HCOO]-	HKAJKOBDBFGGIU-AWFVSMACSA-N	C6H4Cl4	C1=C([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl	Vinyl chlorides	134.4901943
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol|C06598	196.9332979	-1	[M-H]-	KRQUJBMPSDPYMT-UHFFFAOYSA-N	C6H5Cl3O	C1=C(C(C=C(C1O)Cl)Cl)Cl	Chlorohydrins	132.6424633
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol|C06598	218.9152979	-1	[M+Na-2H]-	KRQUJBMPSDPYMT-UHFFFAOYSA-N	C6H5Cl3O	C1=C(C(C=C(C1O)Cl)Cl)Cl	Chlorohydrins	134.4635843
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol|C06598	242.9387979	-1	[M+HCOO]-	KRQUJBMPSDPYMT-UHFFFAOYSA-N	C6H5Cl3O	C1=C(C(C=C(C1O)Cl)Cl)Cl	Chlorohydrins	136.5164798
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol|C06599	178.9671848	-1	[M-H]-	CPXFTNFOQXXRBF-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C=C(C1O)Cl)O)Cl	Chlorohydrins	131.5334923
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol|C06599	200.9491848	-1	[M+Na-2H]-	CPXFTNFOQXXRBF-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C=C(C1O)Cl)O)Cl	Chlorohydrins	133.3726446
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol|C06599	224.9726848	-1	[M+HCOO]-	CPXFTNFOQXXRBF-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C=C(C1O)Cl)O)Cl	Chlorohydrins	135.4438799
2,5-Dichlorohydroquinone|C06600	176.9515348	-1	[M-H]-	AYNPIRVEWMUJDE-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C(=CC(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	124.8391337
2,5-Dichlorohydroquinone|C06600	198.9335348	-1	[M+Na-2H]-	AYNPIRVEWMUJDE-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C(=CC(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	126.4691964
2,5-Dichlorohydroquinone|C06600	222.9570348	-1	[M+HCOO]-	AYNPIRVEWMUJDE-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C(=CC(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	128.3102624
Chlorohydroquinone|C06601	142.9905071	-1	[M-H]-	AJPXTSMULZANCB-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1O)Cl)O	1,4-dihydroxy-2-halobenzenoids	122.2096296
Chlorohydroquinone|C06601	164.9725071	-1	[M+Na-2H]-	AJPXTSMULZANCB-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1O)Cl)O	1,4-dihydroxy-2-halobenzenoids	124.2536961
Chlorohydroquinone|C06601	188.9960071	-1	[M+HCOO]-	AJPXTSMULZANCB-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1O)Cl)O	1,4-dihydroxy-2-halobenzenoids	126.5412829
2,5-Dichlorophenol|C06602	160.9566201	-1	[M-H]-	RANCECPPZPIPNO-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)O)Cl	Dichlorobenzenes	121.5228977
2,5-Dichlorophenol|C06602	182.9386201	-1	[M+Na-2H]-	RANCECPPZPIPNO-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)O)Cl	Dichlorobenzenes	123.5106484
2,5-Dichlorophenol|C06602	206.9621201	-1	[M+HCOO]-	RANCECPPZPIPNO-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)O)Cl	Dichlorobenzenes	125.7380747
cis,cis-4-Hydroxymuconic semialdehyde|C06603	141.0193087	-1	[M-H]-	RJJITLLPAKUQGB-BXTBVDPRSA-N	C6H6O4	C(=C\C(=O)O)\C(=O)/C=C/O	Medium-chain keto acids and derivatives	126.3021399
cis,cis-4-Hydroxymuconic semialdehyde|C06603	163.0013087	-1	[M+Na-2H]-	RJJITLLPAKUQGB-BXTBVDPRSA-N	C6H6O4	C(=C\C(=O)O)\C(=O)/C=C/O	Medium-chain keto acids and derivatives	128.3874681
cis,cis-4-Hydroxymuconic semialdehyde|C06603	187.0248087	-1	[M+HCOO]-	RJJITLLPAKUQGB-BXTBVDPRSA-N	C6H6O4	C(=C\C(=O)O)\C(=O)/C=C/O	Medium-chain keto acids and derivatives	130.7281155
Parathion|C06604	290.0257303	-1	[M-H]-	LCCNCVORNKJIRZ-UHFFFAOYSA-N	C10H14NO5PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	157.1992868
Parathion|C06604	312.0077303	-1	[M+Na-2H]-	LCCNCVORNKJIRZ-UHFFFAOYSA-N	C10H14NO5PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	157.152854
Parathion|C06604	336.0312303	-1	[M+HCOO]-	LCCNCVORNKJIRZ-UHFFFAOYSA-N	C10H14NO5PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	157.2099271
Aminoparathion|C06605	260.0515511	-1	[M-H]-	XIZOTXGJXSTQDI-UHFFFAOYSA-N	C10H16NO3PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)N	Phenyl thiophosphates	156.0030911
Aminoparathion|C06605	282.0335511	-1	[M+Na-2H]-	XIZOTXGJXSTQDI-UHFFFAOYSA-N	C10H16NO3PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)N	Phenyl thiophosphates	156.544086
Aminoparathion|C06605	306.0570511	-1	[M+HCOO]-	XIZOTXGJXSTQDI-UHFFFAOYSA-N	C10H16NO3PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)N	Phenyl thiophosphates	157.235884
Paraoxon|C06606	274.0485739	-1	[M-H]-	WYMSBXTXOHUIGT-UHFFFAOYSA-N	C10H14NO6P	CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	157.2100271
Paraoxon|C06606	296.0305739	-1	[M+Na-2H]-	WYMSBXTXOHUIGT-UHFFFAOYSA-N	C10H14NO6P	CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	157.3158441
Paraoxon|C06606	320.0540739	-1	[M+HCOO]-	WYMSBXTXOHUIGT-UHFFFAOYSA-N	C10H14NO6P	CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	157.5345386
Diethylthiophosphoric acid|C06607	169.0093519	-1	[M-H]-	PKUWKAXTAVNIJR-UHFFFAOYSA-N	C4H11O3PS	CCOP(=S)(O)OCC	Thiophosphate diesters	138.5197677
Diethylthiophosphoric acid|C06607	190.9913519	-1	[M+Na-2H]-	PKUWKAXTAVNIJR-UHFFFAOYSA-N	C4H11O3PS	CCOP(=S)(O)OCC	Thiophosphate diesters	141.3721302
Diethylthiophosphoric acid|C06607	215.0148519	-1	[M+HCOO]-	PKUWKAXTAVNIJR-UHFFFAOYSA-N	C4H11O3PS	CCOP(=S)(O)OCC	Thiophosphate diesters	144.5459781
Diethylphosphoric acid|C06608	153.0321956	-1	[M-H]-	UCQFCFPECQILOL-UHFFFAOYSA-N	C4H11O4P	CCOP(=O)(O)OCC	Dialkyl phosphates	132.8402807
Diethylphosphoric acid|C06608	175.0141956	-1	[M+Na-2H]-	UCQFCFPECQILOL-UHFFFAOYSA-N	C4H11O4P	CCOP(=O)(O)OCC	Dialkyl phosphates	135.782706
Diethylphosphoric acid|C06608	199.0376956	-1	[M+HCOO]-	UCQFCFPECQILOL-UHFFFAOYSA-N	C4H11O4P	CCOP(=O)(O)OCC	Dialkyl phosphates	139.0507096
trans-1,3-Dichloropropene|C06609	108.9617055	-1	[M-H]-	UOORRWUZONOOLO-OWOJBTEDSA-N	C3H4Cl2	C(/C=C/Cl)Cl	Vinyl chlorides	140.613286
trans-1,3-Dichloropropene|C06609	130.9437055	-1	[M+Na-2H]-	UOORRWUZONOOLO-OWOJBTEDSA-N	C3H4Cl2	C(/C=C/Cl)Cl	Vinyl chlorides	146.1485673
trans-1,3-Dichloropropene|C06609	154.9672055	-1	[M+HCOO]-	UOORRWUZONOOLO-OWOJBTEDSA-N	C3H4Cl2	C(/C=C/Cl)Cl	Vinyl chlorides	152.2217943
trans-3-Chloro-2-propene-1-ol|C06611	90.9955925	-1	[M-H]-	HJGHXDNIPAWLLE-OWOJBTEDSA-N	C3H5ClO	C(/C=C/Cl)O	Vinyl chlorides	137.6105858
trans-3-Chloro-2-propene-1-ol|C06611	112.9775925	-1	[M+Na-2H]-	HJGHXDNIPAWLLE-OWOJBTEDSA-N	C3H5ClO	C(/C=C/Cl)O	Vinyl chlorides	143.1729291
trans-3-Chloro-2-propene-1-ol|C06611	137.0010925	-1	[M+HCOO]-	HJGHXDNIPAWLLE-OWOJBTEDSA-N	C3H5ClO	C(/C=C/Cl)O	Vinyl chlorides	149.275852
trans-3-Chloroallyl aldehyde|C06613	88.97994242	-1	[M-H]-	ZSOPPQGHWJVKJB-OWOJBTEDSA-N	C3H3ClO	C(=C/Cl)\C=O	Enals	135.5520411
trans-3-Chloroallyl aldehyde|C06613	110.9619424	-1	[M+Na-2H]-	ZSOPPQGHWJVKJB-OWOJBTEDSA-N	C3H3ClO	C(=C/Cl)\C=O	Enals	141.0700938
trans-3-Chloroallyl aldehyde|C06613	134.9854424	-1	[M+HCOO]-	ZSOPPQGHWJVKJB-OWOJBTEDSA-N	C3H3ClO	C(=C/Cl)\C=O	Enals	147.1232875
trans-3-Chloroacrylic acid|C06614	104.974857	-1	[M-H]-	MHMUCYJKZUZMNJ-OWOJBTEDSA-N	C3H3ClO2	C(=C/Cl)\C(=O)O	Acrylic acids and derivatives	128.7295905
trans-3-Chloroacrylic acid|C06614	126.956857	-1	[M+Na-2H]-	MHMUCYJKZUZMNJ-OWOJBTEDSA-N	C3H3ClO2	C(=C/Cl)\C(=O)O	Acrylic acids and derivatives	133.3318327
trans-3-Chloroacrylic acid|C06614	150.980357	-1	[M+HCOO]-	MHMUCYJKZUZMNJ-OWOJBTEDSA-N	C3H3ClO2	C(=C/Cl)\C(=O)O	Acrylic acids and derivatives	138.39062
Erythromycin C|C06616	718.4382917	-1	[M-H]-	MWFRKHPRXPSWNT-QNPWSHAKSA-N	C36H65NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	258.072667
Erythromycin C|C06616	740.4202917	-1	[M+Na-2H]-	MWFRKHPRXPSWNT-QNPWSHAKSA-N	C36H65NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	263.3790114
Erythromycin C|C06616	764.4437917	-1	[M+HCOO]-	MWFRKHPRXPSWNT-QNPWSHAKSA-N	C36H65NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	269.292871
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose|C06620	527.0473268	-1	[M-H]-	FHKRUUVTZNTHKJ-NJIBTWPXSA-N	C16H22N2O14P2	C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O	Pyrimidine nucleotide sugars	202.8070167
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose|C06620	549.0293268	-1	[M+Na-2H]-	FHKRUUVTZNTHKJ-NJIBTWPXSA-N	C16H22N2O14P2	C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O	Pyrimidine nucleotide sugars	203.8575995
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose|C06620	573.0528268	-1	[M+HCOO]-	FHKRUUVTZNTHKJ-NJIBTWPXSA-N	C16H22N2O14P2	C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O	Pyrimidine nucleotide sugars	205.1522817
dTDP-4-oxo-2,6-dideoxy-L-allose|C06622	529.0629769	-1	[M-H]-	AONILRCSLAIOQE-LSUSWQKBSA-N	C16H24N2O14P2	C[C@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	203.8708142
dTDP-4-oxo-2,6-dideoxy-L-allose|C06622	551.0449769	-1	[M+Na-2H]-	AONILRCSLAIOQE-LSUSWQKBSA-N	C16H24N2O14P2	C[C@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	204.9782018
dTDP-4-oxo-2,6-dideoxy-L-allose|C06622	575.0684769	-1	[M+HCOO]-	AONILRCSLAIOQE-LSUSWQKBSA-N	C16H24N2O14P2	C[C@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	206.3356619
Oxytetracycline|C06624	459.1408805	-1	[M-H]-	OWFJMIVZYSDULZ-PXOLEDIWSA-N	C22H24N2O9	C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O	Tetracyclines	208.1846569
Oxytetracycline|C06624	481.1228805	-1	[M+Na-2H]-	OWFJMIVZYSDULZ-PXOLEDIWSA-N	C22H24N2O9	C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O	Tetracyclines	208.7105145
Oxytetracycline|C06624	505.1463805	-1	[M+HCOO]-	OWFJMIVZYSDULZ-PXOLEDIWSA-N	C22H24N2O9	C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O	Tetracyclines	209.4423282
Malonamoyl-CoA|C06625	851.1242876	-1	[M-H]-	KRWKKOAUSKOTIG-DVVLENMVSA-N	C24H39N8O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)N)O	Acyl CoAs	254.9106234
Malonamoyl-CoA|C06625	873.1062876	-1	[M+Na-2H]-	KRWKKOAUSKOTIG-DVVLENMVSA-N	C24H39N8O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)N)O	Acyl CoAs	258.8769827
Malonamoyl-CoA|C06625	897.1297876	-1	[M+HCOO]-	KRWKKOAUSKOTIG-DVVLENMVSA-N	C24H39N8O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)N)O	Acyl CoAs	263.2866488
4-Ketoanhydrochlortetracycline|C06626	430.0334942	-1	[M-H]-	QVXDDJGWOXLKSL-JKNYTWMOSA-N	C20H14ClNO8	CC1=C2C[C@H]3C(=O)C(=C(C(=O)[C@]3(C(=O)C2=C(C4=C(C=CC(=C14)Cl)O)O)O)C(=O)N)O	Tetracyclines	196.3595179
4-Ketoanhydrochlortetracycline|C06626	452.0154942	-1	[M+Na-2H]-	QVXDDJGWOXLKSL-JKNYTWMOSA-N	C20H14ClNO8	CC1=C2C[C@H]3C(=O)C(=C(C(=O)[C@]3(C(=O)C2=C(C4=C(C=CC(=C14)Cl)O)O)O)C(=O)N)O	Tetracyclines	196.358334
4-Ketoanhydrochlortetracycline|C06626	476.0389942	-1	[M+HCOO]-	QVXDDJGWOXLKSL-JKNYTWMOSA-N	C20H14ClNO8	CC1=C2C[C@H]3C(=O)C(=C(C(=O)[C@]3(C(=O)C2=C(C4=C(C=CC(=C14)Cl)O)O)O)C(=O)N)O	Tetracyclines	196.5078543
4-Keto-anhydrotetracycline|C06627	396.0724666	-1	[M-H]-	OJQSYBOSDDVFNO-LXGOIASLSA-N	C20H15NO8	CC1=C2C[C@H]3C(=O)C(=C(C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)N)O	Tetracyclines	191.8306494
4-Keto-anhydrotetracycline|C06627	418.0544666	-1	[M+Na-2H]-	OJQSYBOSDDVFNO-LXGOIASLSA-N	C20H15NO8	CC1=C2C[C@H]3C(=O)C(=C(C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)N)O	Tetracyclines	191.6387997
4-Keto-anhydrotetracycline|C06627	442.0779666	-1	[M+HCOO]-	OJQSYBOSDDVFNO-LXGOIASLSA-N	C20H15NO8	CC1=C2C[C@H]3C(=O)C(=C(C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)N)O	Tetracyclines	191.5786304
4-Hydroxy-6-methylpretetramide|C06628	380.0775519	-1	[M-H]-	WSYJHDYOVBGOSR-UHFFFAOYSA-N	C20H15NO7	CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)O)O)O)O	Tetracyclines	188.7550668
4-Hydroxy-6-methylpretetramide|C06628	402.0595519	-1	[M+Na-2H]-	WSYJHDYOVBGOSR-UHFFFAOYSA-N	C20H15NO7	CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)O)O)O)O	Tetracyclines	188.2855457
4-Hydroxy-6-methylpretetramide|C06628	426.0830519	-1	[M+HCOO]-	WSYJHDYOVBGOSR-UHFFFAOYSA-N	C20H15NO7	CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)O)O)O)O	Tetracyclines	187.921286
6-Methylpretetramide|C06629	364.0826373	-1	[M-H]-	WBDQDVXPSGTJAV-UHFFFAOYSA-N	C20H15NO6	CC1=C2C=C3C=C(C(=C(C3=C(C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)O	Tetracyclines	186.4087824
6-Methylpretetramide|C06629	386.0646373	-1	[M+Na-2H]-	WBDQDVXPSGTJAV-UHFFFAOYSA-N	C20H15NO6	CC1=C2C=C3C=C(C(=C(C3=C(C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)O	Tetracyclines	185.8331978
6-Methylpretetramide|C06629	410.0881373	-1	[M+HCOO]-	WBDQDVXPSGTJAV-UHFFFAOYSA-N	C20H15NO6	CC1=C2C=C3C=C(C(=C(C3=C(C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)O	Tetracyclines	185.3512523
3-O-alpha-Mycarosylerythronolide B|C06630	545.3330982	-1	[M-H]-	WWWXDCNRNMZGEN-UPOWUTDQSA-N	C28H50O10	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O)(C)O)C)C)O)C	Macrolides and analogues	230.6541554
3-O-alpha-Mycarosylerythronolide B|C06630	567.3150982	-1	[M+Na-2H]-	WWWXDCNRNMZGEN-UPOWUTDQSA-N	C28H50O10	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O)(C)O)C)C)O)C	Macrolides and analogues	234.0196285
3-O-alpha-Mycarosylerythronolide B|C06630	591.3385982	-1	[M+HCOO]-	WWWXDCNRNMZGEN-UPOWUTDQSA-N	C28H50O10	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O)(C)O)C)C)O)C	Macrolides and analogues	237.8561297
Erythromycin D|C06633	702.443377	-1	[M-H]-	CLQUUOKNEOQBSW-KEGKUKQHSA-N	C36H65NO12	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C	Aminoglycosides	251.4529356
Erythromycin D|C06633	724.425377	-1	[M+Na-2H]-	CLQUUOKNEOQBSW-KEGKUKQHSA-N	C36H65NO12	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C	Aminoglycosides	256.6844142
Erythromycin D|C06633	748.448877	-1	[M+HCOO]-	CLQUUOKNEOQBSW-KEGKUKQHSA-N	C36H65NO12	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C	Aminoglycosides	262.5205752
Erythromycin E|C06634	746.4332063	-1	[M-H]-	PRUSTPADOGZAML-MQLBXLHUSA-N	C37H65NO14	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@H]2[C@@H](COC3(O2)C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C(=O)O1)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	258.0706167
Erythromycin E|C06634	768.4152063	-1	[M+Na-2H]-	PRUSTPADOGZAML-MQLBXLHUSA-N	C37H65NO14	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@H]2[C@@H](COC3(O2)C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C(=O)O1)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	263.5122306
Erythromycin E|C06634	792.4387063	-1	[M+HCOO]-	PRUSTPADOGZAML-MQLBXLHUSA-N	C37H65NO14	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@H]2[C@@H](COC3(O2)C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C(=O)O1)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	269.5643131
Erythronolide B|C06635	401.2544539	-1	[M-H]-	ZFBRGCCVTUPRFQ-HWRKYNCUSA-N	C21H38O7	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)(C)O)C)C)O)C	Macrolides and analogues	204.9588428
Erythronolide B|C06635	423.2364539	-1	[M+Na-2H]-	ZFBRGCCVTUPRFQ-HWRKYNCUSA-N	C21H38O7	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)(C)O)C)C)O)C	Macrolides and analogues	206.6816716
Erythronolide B|C06635	447.2599539	-1	[M+HCOO]-	ZFBRGCCVTUPRFQ-HWRKYNCUSA-N	C21H38O7	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)(C)O)C)C)O)C	Macrolides and analogues	208.7251772
TDE|C06636	316.9463611	-1	[M-H]-	AHJKRLASYNVKDZ-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	Diphenylmethanes	147.7100063
TDE|C06636	338.9283611	-1	[M+Na-2H]-	AHJKRLASYNVKDZ-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	Diphenylmethanes	147.0271877
TDE|C06636	362.9518611	-1	[M+HCOO]-	AHJKRLASYNVKDZ-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	Diphenylmethanes	146.4049027
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene|C06637	280.9696834	-1	[M-H]-	LNKQQZFLNUVWQQ-UHFFFAOYSA-N	C14H9Cl3	C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	146.8488255
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene|C06637	302.9516834	-1	[M+Na-2H]-	LNKQQZFLNUVWQQ-UHFFFAOYSA-N	C14H9Cl3	C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	146.2693573
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene|C06637	326.9751834	-1	[M+HCOO]-	LNKQQZFLNUVWQQ-UHFFFAOYSA-N	C14H9Cl3	C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	145.7520112
1-Chloro-2,2-bis(4'-chlorophenyl)ethane|C06638	282.9853335	-1	[M-H]-	CHBOSHOWERDCMH-UHFFFAOYSA-N	C14H11Cl3	C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	148.5212549
1-Chloro-2,2-bis(4'-chlorophenyl)ethane|C06638	304.9673335	-1	[M+Na-2H]-	CHBOSHOWERDCMH-UHFFFAOYSA-N	C14H11Cl3	C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	147.9677262
1-Chloro-2,2-bis(4'-chlorophenyl)ethane|C06638	328.9908335	-1	[M+HCOO]-	CHBOSHOWERDCMH-UHFFFAOYSA-N	C14H11Cl3	C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	147.4803386
2,2-Bis(4'-chlorophenyl)ethanol|C06639	265.0192205	-1	[M-H]-	ZVIDYKRNLNAXFT-UHFFFAOYSA-N	C14H12Cl2O	C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	153.9715743
2,2-Bis(4'-chlorophenyl)ethanol|C06639	287.0012205	-1	[M+Na-2H]-	ZVIDYKRNLNAXFT-UHFFFAOYSA-N	C14H12Cl2O	C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	153.6980058
2,2-Bis(4'-chlorophenyl)ethanol|C06639	311.0247205	-1	[M+HCOO]-	ZVIDYKRNLNAXFT-UHFFFAOYSA-N	C14H12Cl2O	C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	153.5135565
Bis(4'-chlorophenyl)acetate|C06640	278.998485	-1	[M-H]-	YIOCIFXUGBYCJR-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl	Diphenylmethanes	154.2389943
Bis(4'-chlorophenyl)acetate|C06640	300.980485	-1	[M+Na-2H]-	YIOCIFXUGBYCJR-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl	Diphenylmethanes	153.764858
Bis(4'-chlorophenyl)acetate|C06640	325.003985	-1	[M+HCOO]-	YIOCIFXUGBYCJR-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl	Diphenylmethanes	153.363523
Bis(4'-chlorophenyl)methane|C06641	235.0086558	-1	[M-H]-	LQGSWLJZAKVBJH-UHFFFAOYSA-N	C13H10Cl2	C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	140.8229864
Bis(4'-chlorophenyl)methane|C06641	256.9906558	-1	[M+Na-2H]-	LQGSWLJZAKVBJH-UHFFFAOYSA-N	C13H10Cl2	C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	140.4129318
Bis(4'-chlorophenyl)methane|C06641	281.0141558	-1	[M+HCOO]-	LQGSWLJZAKVBJH-UHFFFAOYSA-N	C13H10Cl2	C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	140.070783
unsym-Bis(4'-chlorophenyl)ethylene|C06642	247.0086558	-1	[M-H]-	IEAUXBMXWDAYID-UHFFFAOYSA-N	C14H10Cl2	C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl	Diphenylmethanes	143.8520231
unsym-Bis(4'-chlorophenyl)ethylene|C06642	268.9906558	-1	[M+Na-2H]-	IEAUXBMXWDAYID-UHFFFAOYSA-N	C14H10Cl2	C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl	Diphenylmethanes	143.3008097
unsym-Bis(4'-chlorophenyl)ethylene|C06642	293.0141558	-1	[M+HCOO]-	IEAUXBMXWDAYID-UHFFFAOYSA-N	C14H10Cl2	C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl	Diphenylmethanes	142.8081716
4,4'-Dichlorobenzophenone|C06643	248.9879203	-1	[M-H]-	OKISUZLXOYGIFP-UHFFFAOYSA-N	C13H8Cl2O	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl	Benzophenones	144.6998507
4,4'-Dichlorobenzophenone|C06643	270.9699203	-1	[M+Na-2H]-	OKISUZLXOYGIFP-UHFFFAOYSA-N	C13H8Cl2O	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl	Benzophenones	144.2553711
4,4'-Dichlorobenzophenone|C06643	294.9934203	-1	[M+HCOO]-	OKISUZLXOYGIFP-UHFFFAOYSA-N	C13H8Cl2O	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl	Benzophenones	143.8779084
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene|C06644	346.9205403	-1	[M-H]-	FLLUEFJGXSALFO-UHFFFAOYSA-N	C14H8Cl4O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=C(C(=C(C=C2)Cl)O)O)Cl	Diphenylmethanes	154.1327032
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene|C06644	368.9025403	-1	[M+Na-2H]-	FLLUEFJGXSALFO-UHFFFAOYSA-N	C14H8Cl4O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=C(C(=C(C=C2)Cl)O)O)Cl	Diphenylmethanes	153.4427392
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene|C06644	392.9260403	-1	[M+HCOO]-	FLLUEFJGXSALFO-UHFFFAOYSA-N	C14H8Cl4O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=C(C(=C(C=C2)Cl)O)O)Cl	Diphenylmethanes	152.8174314
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate|C06645	378.9103695	-1	[M-H]-	UTGDEXKGRFRGPM-HFACTSAFSA-N	C14H8Cl4O4	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)/C=C/C(=C(/C(=O)O)\O)/Cl)Cl	Medium-chain keto acids and derivatives	169.3717493
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate|C06645	400.8923695	-1	[M+Na-2H]-	UTGDEXKGRFRGPM-HFACTSAFSA-N	C14H8Cl4O4	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)/C=C/C(=C(/C(=O)O)\O)/Cl)Cl	Medium-chain keto acids and derivatives	169.4697864
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate|C06645	424.9158695	-1	[M+HCOO]-	UTGDEXKGRFRGPM-HFACTSAFSA-N	C14H8Cl4O4	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)/C=C/C(=C(/C(=O)O)\O)/Cl)Cl	Medium-chain keto acids and derivatives	169.713451
2-(4'-Chlorophenyl)-3,3-dichloropropenoate|C06646	248.9282125	-1	[M-H]-	VENGXMIQYSHOTO-UHFFFAOYSA-N	C9H5Cl3O2	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)O)Cl	Chlorobenzenes	139.0934596
2-(4'-Chlorophenyl)-3,3-dichloropropenoate|C06646	270.9102125	-1	[M+Na-2H]-	VENGXMIQYSHOTO-UHFFFAOYSA-N	C9H5Cl3O2	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)O)Cl	Chlorobenzenes	139.5874787
2-(4'-Chlorophenyl)-3,3-dichloropropenoate|C06646	294.9337125	-1	[M+HCOO]-	VENGXMIQYSHOTO-UHFFFAOYSA-N	C9H5Cl3O2	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)O)Cl	Chlorobenzenes	140.2152615
4-Chloroacetophenone|C06647	153.0112426	-1	[M-H]-	BUZYGTVTZYSBCU-UHFFFAOYSA-N	C8H7ClO	CC(=O)C1=CC=C(C=C1)Cl	Alkyl-phenylketones	127.1835762
4-Chloroacetophenone|C06647	174.9932426	-1	[M+Na-2H]-	BUZYGTVTZYSBCU-UHFFFAOYSA-N	C8H7ClO	CC(=O)C1=CC=C(C=C1)Cl	Alkyl-phenylketones	128.8079045
4-Chloroacetophenone|C06647	199.0167426	-1	[M+HCOO]-	BUZYGTVTZYSBCU-UHFFFAOYSA-N	C8H7ClO	CC(=O)C1=CC=C(C=C1)Cl	Alkyl-phenylketones	130.6495269
4-Chlorobenzaldehyde|C06648	138.9955925	-1	[M-H]-	AVPYQKSLYISFPO-UHFFFAOYSA-N	C7H5ClO	C1=CC(=CC=C1C=O)Cl	Benzoyl derivatives	122.6497255
4-Chlorobenzaldehyde|C06648	160.9775925	-1	[M+Na-2H]-	AVPYQKSLYISFPO-UHFFFAOYSA-N	C7H5ClO	C1=CC(=CC=C1C=O)Cl	Benzoyl derivatives	124.6091956
4-Chlorobenzaldehyde|C06648	185.0010925	-1	[M+HCOO]-	AVPYQKSLYISFPO-UHFFFAOYSA-N	C7H5ClO	C1=CC(=CC=C1C=O)Cl	Benzoyl derivatives	126.8081554
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06649	384.9128681	-1	[M-H]-	GSABQSGIWIDCHM-LWNNLKQOSA-N	C14H11Cl5O2	C1=CC(=CC=C1C(C2=CC=C([C@H]([C@H]2O)O)Cl)C(Cl)(Cl)Cl)Cl	Chlorobenzenes	170.8726175
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06649	406.8948681	-1	[M+Na-2H]-	GSABQSGIWIDCHM-LWNNLKQOSA-N	C14H11Cl5O2	C1=CC(=CC=C1C(C2=CC=C([C@H]([C@H]2O)O)Cl)C(Cl)(Cl)Cl)Cl	Chlorobenzenes	170.8823121
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06649	430.9183681	-1	[M+HCOO]-	GSABQSGIWIDCHM-LWNNLKQOSA-N	C14H11Cl5O2	C1=CC(=CC=C1C(C2=CC=C([C@H]([C@H]2O)O)Cl)C(Cl)(Cl)Cl)Cl	Chlorobenzenes	171.0250811
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06650	382.897218	-1	[M-H]-	WCDSWTZUKCXFRE-UHFFFAOYSA-N	C14H9Cl5O2	C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	156.1105585
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06650	404.879218	-1	[M+Na-2H]-	WCDSWTZUKCXFRE-UHFFFAOYSA-N	C14H9Cl5O2	C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	155.4702781
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06650	428.902718	-1	[M+HCOO]-	WCDSWTZUKCXFRE-UHFFFAOYSA-N	C14H9Cl5O2	C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	154.9060078
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate|C06651	414.8870472	-1	[M-H]-	HXBWHTRCTIAYBX-ZCRLHDOISA-N	C14H9Cl5O4	C1=CC(=CC=C1C(C(=O)/C=C\C(=C(\C(=O)O)/O)\Cl)C(Cl)(Cl)Cl)Cl	Medium-chain keto acids and derivatives	174.8535954
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate|C06651	436.8690472	-1	[M+Na-2H]-	HXBWHTRCTIAYBX-ZCRLHDOISA-N	C14H9Cl5O4	C1=CC(=CC=C1C(C(=O)/C=C\C(=C(\C(=O)O)/O)\Cl)C(Cl)(Cl)Cl)Cl	Medium-chain keto acids and derivatives	175.1142575
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate|C06651	460.8925472	-1	[M+HCOO]-	HXBWHTRCTIAYBX-ZCRLHDOISA-N	C14H9Cl5O4	C1=CC(=CC=C1C(C(=O)/C=C\C(=C(\C(=O)O)/O)\Cl)C(Cl)(Cl)Cl)Cl	Medium-chain keto acids and derivatives	175.5397589
Erythromycin B|C06653	716.4590271	-1	[M-H]-	IDRYSCOQVVUBIJ-PPGFLMPOSA-N	C37H67NO12	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C	Aminoglycosides	251.2311907
Erythromycin B|C06653	738.4410271	-1	[M+Na-2H]-	IDRYSCOQVVUBIJ-PPGFLMPOSA-N	C37H67NO12	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C	Aminoglycosides	256.7100354
Erythromycin B|C06653	762.4645271	-1	[M+HCOO]-	IDRYSCOQVVUBIJ-PPGFLMPOSA-N	C37H67NO12	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C	Aminoglycosides	262.8100091
4-Amino-anhydrotetracycline|C06654	397.1041011	-1	[M-H]-	IBTVIYOZSFOEBW-OWYOPICZSA-N	C20H18N2O7	CC1=C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N	Tetracyclines	193.2494668
4-Amino-anhydrotetracycline|C06654	419.0861011	-1	[M+Na-2H]-	IBTVIYOZSFOEBW-OWYOPICZSA-N	C20H18N2O7	CC1=C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N	Tetracyclines	193.2039629
4-Amino-anhydrotetracycline|C06654	443.1096011	-1	[M+HCOO]-	IBTVIYOZSFOEBW-OWYOPICZSA-N	C20H18N2O7	CC1=C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N	Tetracyclines	193.3049816
L-N2-(2-Carboxyethyl)arginine|C06655	245.1255052	-1	[M-H]-	OHWCFZJEIHZWMN-LURJTMIESA-N	C9H18N4O4	C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N	L-alpha-amino acids	155.6266512
L-N2-(2-Carboxyethyl)arginine|C06655	267.1075052	-1	[M+Na-2H]-	OHWCFZJEIHZWMN-LURJTMIESA-N	C9H18N4O4	C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N	L-alpha-amino acids	156.3066176
L-N2-(2-Carboxyethyl)arginine|C06655	291.1310052	-1	[M+HCOO]-	OHWCFZJEIHZWMN-LURJTMIESA-N	C9H18N4O4	C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N	L-alpha-amino acids	157.1521647
Deoxyguanidinoproclavaminic acid|C06656	227.1149405	-1	[M-H]-	UYADDEKIZFRINK-LURJTMIESA-N	C9H16N4O3	C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O	Monobactams	151.2707701
Deoxyguanidinoproclavaminic acid|C06656	249.0969405	-1	[M+Na-2H]-	UYADDEKIZFRINK-LURJTMIESA-N	C9H16N4O3	C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O	Monobactams	151.6865345
Deoxyguanidinoproclavaminic acid|C06656	273.1204405	-1	[M+HCOO]-	UYADDEKIZFRINK-LURJTMIESA-N	C9H16N4O3	C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O	Monobactams	152.237559
Guanidinoproclavaminic acid|C06657	243.1098551	-1	[M-H]-	MPNWPLYZGCKKFY-VDTYLAMSSA-N	C9H16N4O4	C1CN(C1=O)[C@@H]([C@@H](CCN=C(N)N)O)C(=O)O	Monobactams	153.7026868
Guanidinoproclavaminic acid|C06657	265.0918551	-1	[M+Na-2H]-	MPNWPLYZGCKKFY-VDTYLAMSSA-N	C9H16N4O4	C1CN(C1=O)[C@@H]([C@@H](CCN=C(N)N)O)C(=O)O	Monobactams	153.9560784
Guanidinoproclavaminic acid|C06657	289.1153551	-1	[M+HCOO]-	MPNWPLYZGCKKFY-VDTYLAMSSA-N	C9H16N4O4	C1CN(C1=O)[C@@H]([C@@H](CCN=C(N)N)O)C(=O)O	Monobactams	154.3331072
Proclavaminic acid|C06658	201.088057	-1	[M-H]-	NMCINKPVAOXDJH-VDTYLAMSSA-N	C8H14N2O4	C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O	Monobactams	141.7325728
Proclavaminic acid|C06658	223.070057	-1	[M+Na-2H]-	NMCINKPVAOXDJH-VDTYLAMSSA-N	C8H14N2O4	C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O	Monobactams	142.3570488
Proclavaminic acid|C06658	247.093557	-1	[M+HCOO]-	NMCINKPVAOXDJH-VDTYLAMSSA-N	C8H14N2O4	C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O	Monobactams	143.1244366
Dihydroclavaminic acid|C06659	199.072407	-1	[M-H]-	BONQGFBLZGPXMG-PIYBLCFFSA-N	C8H12N2O4	C1[C@H]2N(C1=O)[C@@H]([C@H](O2)CCN)C(=O)O	Alpha amino acids and derivatives	141.9192642
Dihydroclavaminic acid|C06659	221.054407	-1	[M+Na-2H]-	BONQGFBLZGPXMG-PIYBLCFFSA-N	C8H12N2O4	C1[C@H]2N(C1=O)[C@@H]([C@H](O2)CCN)C(=O)O	Alpha amino acids and derivatives	142.1884617
Dihydroclavaminic acid|C06659	245.077907	-1	[M+HCOO]-	BONQGFBLZGPXMG-PIYBLCFFSA-N	C8H12N2O4	C1[C@H]2N(C1=O)[C@@H]([C@H](O2)CCN)C(=O)O	Alpha amino acids and derivatives	142.5678062
Clavaminic acid|C06660	197.0567569	-1	[M-H]-	GQHALSXZONOXGJ-WHJCQOFKSA-N	C8H10N2O4	C1[C@H]2N(C1=O)[C@@H](/C(=C/CN)/O2)C(=O)O	Alpha amino acids and derivatives	140.5592026
Clavaminic acid|C06660	219.0387569	-1	[M+Na-2H]-	GQHALSXZONOXGJ-WHJCQOFKSA-N	C8H10N2O4	C1[C@H]2N(C1=O)[C@@H](/C(=C/CN)/O2)C(=O)O	Alpha amino acids and derivatives	140.7991216
Clavaminic acid|C06660	243.0622569	-1	[M+HCOO]-	GQHALSXZONOXGJ-WHJCQOFKSA-N	C8H10N2O4	C1[C@H]2N(C1=O)[C@@H](/C(=C/CN)/O2)C(=O)O	Alpha amino acids and derivatives	141.1447966
Clavulanate-9-aldehyde|C06661	196.0251224	-1	[M-H]-	NABDJFSYSZIMMH-PBFISZAISA-N	C8H7NO5	C1[C@@H]2N(C1=O)[C@H](/C(=C/C=O)/O2)C(=O)O	Alpha amino acids and derivatives	138.5986925
Clavulanate-9-aldehyde|C06661	218.0071224	-1	[M+Na-2H]-	NABDJFSYSZIMMH-PBFISZAISA-N	C8H7NO5	C1[C@@H]2N(C1=O)[C@H](/C(=C/C=O)/O2)C(=O)O	Alpha amino acids and derivatives	138.7633015
Clavulanate-9-aldehyde|C06661	242.0306224	-1	[M+HCOO]-	NABDJFSYSZIMMH-PBFISZAISA-N	C8H7NO5	C1[C@@H]2N(C1=O)[C@H](/C(=C/C=O)/O2)C(=O)O	Alpha amino acids and derivatives	139.0244253
Clavulanic acid|C06662	198.0407725	-1	[M-H]-	HZZVJAQRINQKSD-PBFISZAISA-N	C8H9NO5	C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O	Alpha amino acids and derivatives	139.9457064
Clavulanic acid|C06662	220.0227725	-1	[M+Na-2H]-	HZZVJAQRINQKSD-PBFISZAISA-N	C8H9NO5	C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O	Alpha amino acids and derivatives	140.1749524
Clavulanic acid|C06662	244.0462725	-1	[M+HCOO]-	HZZVJAQRINQKSD-PBFISZAISA-N	C8H9NO5	C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O	Alpha amino acids and derivatives	140.5083108
Thienamycin|C06664	271.0757781	-1	[M-H]-	WKDDRNSBRWANNC-ATRFCDNQSA-N	C11H16N2O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O	Thienamycins	162.3589576
Thienamycin|C06664	293.0577781	-1	[M+Na-2H]-	WKDDRNSBRWANNC-ATRFCDNQSA-N	C11H16N2O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O	Thienamycins	162.4302794
Thienamycin|C06664	317.0812781	-1	[M+HCOO]-	WKDDRNSBRWANNC-ATRFCDNQSA-N	C11H16N2O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O	Thienamycins	162.6235613
Imipenem|C06665	298.0866772	-1	[M-H]-	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	C12H17N3O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	Thienamycins	168.9615378
Imipenem|C06665	320.0686772	-1	[M+Na-2H]-	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	C12H17N3O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	Thienamycins	169.0071729
Imipenem|C06665	344.0921772	-1	[M+HCOO]-	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	C12H17N3O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	Thienamycins	169.1814382
Clavamycin A|C06667	413.1313785	-1	[M-H]-	SAFJOTXIKNUGOJ-LNWOBJSJSA-N	C16H22N4O9	C1[C@H]2N(C1=O)C[C@@H](O2)C(C(C(=O)NC(C([C@H]3CN4[C@@H](O3)CC4=O)O)C(=O)O)N)O	Dipeptides	190.5618911
Clavamycin A|C06667	435.1133785	-1	[M+Na-2H]-	SAFJOTXIKNUGOJ-LNWOBJSJSA-N	C16H22N4O9	C1[C@H]2N(C1=O)C[C@@H](O2)C(C(C(=O)NC(C([C@H]3CN4[C@@H](O3)CC4=O)O)C(=O)O)N)O	Dipeptides	190.0224765
Clavamycin A|C06667	459.1368785	-1	[M+HCOO]-	SAFJOTXIKNUGOJ-LNWOBJSJSA-N	C16H22N4O9	C1[C@H]2N(C1=O)C[C@@H](O2)C(C(C(=O)NC(C([C@H]3CN4[C@@H](O3)CC4=O)O)C(=O)O)N)O	Dipeptides	189.5787991
Valclavam|C06668	328.1513856	-1	[M-H]-	YCGXMNQNHBKSKZ-JVYUANJDSA-N	C14H23N3O6	CC(C)C(C(=O)NC(C(C[C@H]1CN2[C@@H](O1)CC2=O)O)C(=O)O)N	Dipeptides	178.0649836
Valclavam|C06668	350.1333856	-1	[M+Na-2H]-	YCGXMNQNHBKSKZ-JVYUANJDSA-N	C14H23N3O6	CC(C)C(C(=O)NC(C(C[C@H]1CN2[C@@H](O1)CC2=O)O)C(=O)O)N	Dipeptides	178.1098095
Valclavam|C06668	374.1568856	-1	[M+HCOO]-	YCGXMNQNHBKSKZ-JVYUANJDSA-N	C14H23N3O6	CC(C)C(C(=O)NC(C(C[C@H]1CN2[C@@H](O1)CC2=O)O)C(=O)O)N	Dipeptides	178.2895211
(5R)-Carbapen-2-em-3-carboxylate|C06669	152.0352931	-1	[M-H]-	BSIMZHVOQZIAOY-SCSAIBSYSA-N	C7H7NO3	C1C=C(N2[C@H]1CC2=O)C(=O)O	Carbapenems	128.2719601
(5R)-Carbapen-2-em-3-carboxylate|C06669	174.0172931	-1	[M+Na-2H]-	BSIMZHVOQZIAOY-SCSAIBSYSA-N	C7H7NO3	C1C=C(N2[C@H]1CC2=O)C(=O)O	Carbapenems	129.0975793
(5R)-Carbapen-2-em-3-carboxylate|C06669	198.0407931	-1	[M+HCOO]-	BSIMZHVOQZIAOY-SCSAIBSYSA-N	C7H7NO3	C1C=C(N2[C@H]1CC2=O)C(=O)O	Carbapenems	130.0713572
2,4-Dichlorobenzoate|C06670	188.9515348	-1	[M-H]-	ATCRIUVQKHMXSH-UHFFFAOYSA-N	C7H4Cl2O2	C1=CC(=C(C=C1Cl)Cl)C(=O)O	Dichlorobenzoic acids	128.012148
2,4-Dichlorobenzoate|C06670	210.9335348	-1	[M+Na-2H]-	ATCRIUVQKHMXSH-UHFFFAOYSA-N	C7H4Cl2O2	C1=CC(=C(C=C1Cl)Cl)C(=O)O	Dichlorobenzoic acids	129.238673
2,4-Dichlorobenzoate|C06670	234.9570348	-1	[M+HCOO]-	ATCRIUVQKHMXSH-UHFFFAOYSA-N	C7H4Cl2O2	C1=CC(=C(C=C1Cl)Cl)C(=O)O	Dichlorobenzoic acids	130.6470672
2,4-Dichlorobenzoyl-CoA|C06671	938.0561793	-1	[M-H]-	MBVYUVNTXZVQRL-TYHXJLICSA-N	C28H38Cl2N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(C=C(C=C4)Cl)Cl)O	Acyl CoAs	256.6909233
2,4-Dichlorobenzoyl-CoA|C06671	960.0381793	-1	[M+Na-2H]-	MBVYUVNTXZVQRL-TYHXJLICSA-N	C28H38Cl2N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(C=C(C=C4)Cl)Cl)O	Acyl CoAs	260.9768118
2,4-Dichlorobenzoyl-CoA|C06671	984.0616793	-1	[M+HCOO]-	MBVYUVNTXZVQRL-TYHXJLICSA-N	C28H38Cl2N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(C=C(C=C4)Cl)Cl)O	Acyl CoAs	265.6987951
Vanillate|C06672	167.0349588	-1	[M-H]-	WKOLLVMJNQIZCI-UHFFFAOYSA-N	C8H8O4	COC1=C(C=CC(=C1)C(=O)O)O	M-methoxybenzoic acids and derivatives	131.5524865
Vanillate|C06672	189.0169588	-1	[M+Na-2H]-	WKOLLVMJNQIZCI-UHFFFAOYSA-N	C8H8O4	COC1=C(C=CC(=C1)C(=O)O)O	M-methoxybenzoic acids and derivatives	132.6084778
Vanillate|C06672	213.0404588	-1	[M+HCOO]-	WKOLLVMJNQIZCI-UHFFFAOYSA-N	C8H8O4	COC1=C(C=CC(=C1)C(=O)O)O	M-methoxybenzoic acids and derivatives	133.8334909
4-Carboxy-4'-sulfoazobenzene|C06673	305.0237425	-1	[M-H]-	IDPOSZGKQSRDFE-UHFFFAOYSA-N	C13H10N2O5S	C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O	Azobenzenes	164.378043
4-Carboxy-4'-sulfoazobenzene|C06673	327.0057425	-1	[M+Na-2H]-	IDPOSZGKQSRDFE-UHFFFAOYSA-N	C13H10N2O5S	C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O	Azobenzenes	163.7640513
4-Carboxy-4'-sulfoazobenzene|C06673	351.0292425	-1	[M+HCOO]-	IDPOSZGKQSRDFE-UHFFFAOYSA-N	C13H10N2O5S	C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O	Azobenzenes	163.2093853
4-Sulfocatechol|C06674	188.9862943	-1	[M-H]-	LTPDITOEDOAWRU-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C=C1S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	131.5954143
4-Sulfocatechol|C06674	210.9682943	-1	[M+Na-2H]-	LTPDITOEDOAWRU-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C=C1S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	132.6589544
4-Sulfocatechol|C06674	234.9917943	-1	[M+HCOO]-	LTPDITOEDOAWRU-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C=C1S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	133.8893842
3-Sulfomuconate|C06675	220.9761236	-1	[M-H]-	WEJLTUKIYDTEKT-BXTBVDPRSA-N	C6H6O7S	C(=C\C(=O)O)\C(=C/C(=O)O)\S(=O)(=O)O	Medium-chain fatty acids	136.4549638
3-Sulfomuconate|C06675	242.9581236	-1	[M+Na-2H]-	WEJLTUKIYDTEKT-BXTBVDPRSA-N	C6H6O7S	C(=C\C(=O)O)\C(=C/C(=O)O)\S(=O)(=O)O	Medium-chain fatty acids	137.3463381
3-Sulfomuconate|C06675	266.9816236	-1	[M+HCOO]-	WEJLTUKIYDTEKT-BXTBVDPRSA-N	C6H6O7S	C(=C\C(=O)O)\C(=C/C(=O)O)\S(=O)(=O)O	Medium-chain fatty acids	138.4013055
4-Sulfolactone|C06676	220.9761236	-1	[M-H]-	WEEOYKXHMIPYQX-UHFFFAOYSA-N	C6H6O7S	C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O	Butenolides	136.3157767
4-Sulfolactone|C06676	242.9581236	-1	[M+Na-2H]-	WEEOYKXHMIPYQX-UHFFFAOYSA-N	C6H6O7S	C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O	Butenolides	136.8635356
4-Sulfolactone|C06676	266.9816236	-1	[M+HCOO]-	WEEOYKXHMIPYQX-UHFFFAOYSA-N	C6H6O7S	C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O	Butenolides	137.544066
Toluene-4-sulfonate|C06677	171.0121152	-1	[M-H]-	JOXIMZWYDAKGHI-UHFFFAOYSA-N	C7H8O3S	CC1=CC=C(C=C1)S(=O)(=O)O	p-Methylbenzenesulfonates	130.5188963
Toluene-4-sulfonate|C06677	192.9941152	-1	[M+Na-2H]-	JOXIMZWYDAKGHI-UHFFFAOYSA-N	C7H8O3S	CC1=CC=C(C=C1)S(=O)(=O)O	p-Methylbenzenesulfonates	131.8776208
Toluene-4-sulfonate|C06677	217.0176152	-1	[M+HCOO]-	JOXIMZWYDAKGHI-UHFFFAOYSA-N	C7H8O3S	CC1=CC=C(C=C1)S(=O)(=O)O	p-Methylbenzenesulfonates	133.4307405
4-Sulfobenzyl alcohol|C06678	187.0070298	-1	[M-H]-	VVQVMHASNBSOOC-UHFFFAOYSA-N	C7H8O4S	C1=CC(=CC=C1CO)S(=O)(=O)O	Benzenesulfonic acids and derivatives	134.6714646
4-Sulfobenzyl alcohol|C06678	208.9890298	-1	[M+Na-2H]-	VVQVMHASNBSOOC-UHFFFAOYSA-N	C7H8O4S	C1=CC(=CC=C1CO)S(=O)(=O)O	Benzenesulfonic acids and derivatives	135.7696603
4-Sulfobenzyl alcohol|C06678	233.0125298	-1	[M+HCOO]-	VVQVMHASNBSOOC-UHFFFAOYSA-N	C7H8O4S	C1=CC(=CC=C1CO)S(=O)(=O)O	Benzenesulfonic acids and derivatives	137.0434345
4-Sulfobenzaldehyde|C06679	184.9913797	-1	[M-H]-	XSAOGXMGZVFIIE-UHFFFAOYSA-N	C7H6O4S	C1=CC(=CC=C1C=O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	132.9273901
4-Sulfobenzaldehyde|C06679	206.9733797	-1	[M+Na-2H]-	XSAOGXMGZVFIIE-UHFFFAOYSA-N	C7H6O4S	C1=CC(=CC=C1C=O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	133.9404798
4-Sulfobenzaldehyde|C06679	230.9968797	-1	[M+HCOO]-	XSAOGXMGZVFIIE-UHFFFAOYSA-N	C7H6O4S	C1=CC(=CC=C1C=O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	135.1196129
4-Hydroxyphthalate|C06680	181.0142233	-1	[M-H]-	MWRVRCAFWBBXTL-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C=C1O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	132.5235384
4-Hydroxyphthalate|C06680	202.9962233	-1	[M+Na-2H]-	MWRVRCAFWBBXTL-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C=C1O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	133.2401525
4-Hydroxyphthalate|C06680	227.0197233	-1	[M+HCOO]-	MWRVRCAFWBBXTL-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C=C1O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	134.0964855
Mitomycin|C06681	333.1204198	-1	[M-H]-	NWIBSHFKIJFRCO-WUDYKRTCSA-N	C15H18N4O5	CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N	Mitomycins	180.9615603
Mitomycin|C06681	355.1024198	-1	[M+Na-2H]-	NWIBSHFKIJFRCO-WUDYKRTCSA-N	C15H18N4O5	CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N	Mitomycins	180.5712547
Mitomycin|C06681	379.1259198	-1	[M+HCOO]-	NWIBSHFKIJFRCO-WUDYKRTCSA-N	C15H18N4O5	CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N	Mitomycins	180.2826934
DL-Cycloserine|C06682	101.0356275	-1	[M-H]-	DYDCUQKUCUHJBH-UHFFFAOYSA-N	C3H6N2O2	C1C(C(=O)NO1)N	Alpha amino acids and derivatives	114.2077405
DL-Cycloserine|C06682	123.0176275	-1	[M+Na-2H]-	DYDCUQKUCUHJBH-UHFFFAOYSA-N	C3H6N2O2	C1C(C(=O)NO1)N	Alpha amino acids and derivatives	117.3190083
DL-Cycloserine|C06682	147.0411275	-1	[M+HCOO]-	DYDCUQKUCUHJBH-UHFFFAOYSA-N	C3H6N2O2	C1C(C(=O)NO1)N	Alpha amino acids and derivatives	120.7578416
Ceftriaxone|C06683	553.0387581	-1	[M-H]-	VAAUVRVFOQPIGI-SPQHTLEESA-N	C18H18N8O7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O	Cephalosporins	199.6399023
Ceftriaxone|C06683	575.0207581	-1	[M+Na-2H]-	VAAUVRVFOQPIGI-SPQHTLEESA-N	C18H18N8O7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O	Cephalosporins	200.5544969
Ceftriaxone|C06683	599.0442581	-1	[M+HCOO]-	VAAUVRVFOQPIGI-SPQHTLEESA-N	C18H18N8O7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O	Cephalosporins	201.6940198
Valinomycin|C06684	1109.623861	-1	[M-H]-	FCFNRCROJUBPLU-UYBNATROSA-N	C54H90N6O18	C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)NC(C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C	Cyclic depsipeptides	261.4853256
Valinomycin|C06684	1131.605861	-1	[M+Na-2H]-	FCFNRCROJUBPLU-UYBNATROSA-N	C54H90N6O18	C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)NC(C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C	Cyclic depsipeptides	267.4255269
Valinomycin|C06684	1155.629361	-1	[M+HCOO]-	FCFNRCROJUBPLU-UYBNATROSA-N	C54H90N6O18	C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)NC(C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C	Cyclic depsipeptides	273.8511736
Cycloheximide|C06685	280.1554084	-1	[M-H]-	YPHMISFOHDHNIV-FSZOTQKASA-N	C15H23NO4	C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C	Tetrahydropyridines	171.0170185
Cycloheximide|C06685	302.1374084	-1	[M+Na-2H]-	YPHMISFOHDHNIV-FSZOTQKASA-N	C15H23NO4	C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C	Tetrahydropyridines	171.2616537
Cycloheximide|C06685	326.1609084	-1	[M+HCOO]-	YPHMISFOHDHNIV-FSZOTQKASA-N	C15H23NO4	C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C	Tetrahydropyridines	171.6556946
Griseofulvin|C06686	351.0640661	-1	[M-H]-	DDUHZTYCFQRHIY-RBHXEPJQSA-N	C17H17ClO6	C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC	Benzofurans	183.3775214
Griseofulvin|C06686	373.0460661	-1	[M+Na-2H]-	DDUHZTYCFQRHIY-RBHXEPJQSA-N	C17H17ClO6	C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC	Benzofurans	183.400641
Griseofulvin|C06686	397.0695661	-1	[M+HCOO]-	DDUHZTYCFQRHIY-RBHXEPJQSA-N	C17H17ClO6	C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC	Benzofurans	183.5625163
Norfloxacin|C06687	318.1259198	-1	[M-H]-	OGJPXUAPXNRGGI-UHFFFAOYSA-N	C16H18FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	Quinoline carboxylic acids	176.0303231
Norfloxacin|C06687	340.1079198	-1	[M+Na-2H]-	OGJPXUAPXNRGGI-UHFFFAOYSA-N	C16H18FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	Quinoline carboxylic acids	175.7396117
Norfloxacin|C06687	364.1314198	-1	[M+HCOO]-	OGJPXUAPXNRGGI-UHFFFAOYSA-N	C16H18FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	Quinoline carboxylic acids	175.5518139
Rifampicin|C06688	821.3978238	-1	[M-H]-	FZYOVNIOYYPUPY-ZTWDQPHTSA-N	C43H58N4O12	C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C	Macrolactams	261.5721652
Rifampicin|C06688	843.3798238	-1	[M+Na-2H]-	FZYOVNIOYYPUPY-ZTWDQPHTSA-N	C43H58N4O12	C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C	Macrolactams	267.3950572
Rifampicin|C06688	867.4033238	-1	[M+HCOO]-	FZYOVNIOYYPUPY-ZTWDQPHTSA-N	C43H58N4O12	C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C	Macrolactams	273.8293773
Candicidin D|C06690	1107.564615	-1	[M-H]-	YKSVGLFNJPQDJE-NINSUVFSSA-N	C59H84N2O18	C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)C(=O)O)O)N)O	Aminoglycosides	311.9406564
Candicidin D|C06690	1129.546615	-1	[M+Na-2H]-	YKSVGLFNJPQDJE-NINSUVFSSA-N	C59H84N2O18	C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)C(=O)O)O)N)O	Aminoglycosides	318.78754
Candicidin D|C06690	1153.570115	-1	[M+HCOO]-	YKSVGLFNJPQDJE-NINSUVFSSA-N	C59H84N2O18	C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)C(=O)O)O)N)O	Aminoglycosides	326.1870929
Actinorhodin|C06691	633.1249557	-1	[M-H]-	FXTIILIJTTYSLT-WYUUTHIRSA-N	C32H26O14	C[C@@H]1C2=C(C3=C(C(=O)C=C(C3=O)C4=CC(=O)C5=C(C4=O)C(=C6[C@H](O[C@@H](CC6=C5O)CC(=O)O)C)O)C(=C2C[C@H](O1)CC(=O)O)O)O	Isochromanequinones	247.9171588
Actinorhodin|C06691	655.1069557	-1	[M+Na-2H]-	FXTIILIJTTYSLT-WYUUTHIRSA-N	C32H26O14	C[C@@H]1C2=C(C3=C(C(=O)C=C(C3=O)C4=CC(=O)C5=C(C4=O)C(=C6[C@H](O[C@@H](CC6=C5O)CC(=O)O)C)O)C(=C2C[C@H](O1)CC(=O)O)O)O	Isochromanequinones	251.0448607
Actinorhodin|C06691	679.1304557	-1	[M+HCOO]-	FXTIILIJTTYSLT-WYUUTHIRSA-N	C32H26O14	C[C@@H]1C2=C(C3=C(C(=O)C=C(C3=O)C4=CC(=O)C5=C(C4=O)C(=C6[C@H](O[C@@H](CC6=C5O)CC(=O)O)C)O)C(=C2C[C@H](O1)CC(=O)O)O)O	Isochromanequinones	254.6112775
Polyoxin B|C06692	506.1375861	-1	[M-H]-	YFZNSPMAOIVQRP-KHZLDBTCSA-N	C17H25N5O13	C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C(C(=O)O)NC(=O)C(C(C(COC(=O)N)O)O)N)O)O)CO	Dipeptides	207.5369698
Polyoxin B|C06692	528.1195861	-1	[M+Na-2H]-	YFZNSPMAOIVQRP-KHZLDBTCSA-N	C17H25N5O13	C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C(C(=O)O)NC(=O)C(C(C(COC(=O)N)O)O)N)O)O)CO	Dipeptides	208.0575059
Polyoxin B|C06692	552.1430861	-1	[M+HCOO]-	YFZNSPMAOIVQRP-KHZLDBTCSA-N	C17H25N5O13	C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C(C(=O)O)NC(=O)C(C(C(COC(=O)N)O)O)N)O)O)CO	Dipeptides	208.7792862
Monensin|C06693	669.4219133	-1	[M-H]-	GAOZTHIDHYLHMS-KEOBGNEYSA-N	C36H62O11	CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C	Heterocyclic fatty acids	252.0189316
Monensin|C06693	691.4039133	-1	[M+Na-2H]-	GAOZTHIDHYLHMS-KEOBGNEYSA-N	C36H62O11	CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C	Heterocyclic fatty acids	257.7756533
Monensin|C06693	715.4274133	-1	[M+HCOO]-	GAOZTHIDHYLHMS-KEOBGNEYSA-N	C36H62O11	CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C	Heterocyclic fatty acids	264.1925369
Fusidic acid|C06694	515.3377896	-1	[M-H]-	IECPWNUMDGFDKC-MZJAQBGESA-N	C31H48O6	C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C	Steroid esters	222.4400187
Fusidic acid|C06694	537.3197896	-1	[M+Na-2H]-	IECPWNUMDGFDKC-MZJAQBGESA-N	C31H48O6	C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C	Steroid esters	225.3499512
Fusidic acid|C06694	561.3432896	-1	[M+HCOO]-	IECPWNUMDGFDKC-MZJAQBGESA-N	C31H48O6	C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C	Steroid esters	228.6930877
2-Oxazolidinone|C06695	86.02472844	-1	[M-H]-	IZXIZTKNFFYFOF-UHFFFAOYSA-N	C3H5NO2	C1COC(=O)N1	Oxazolines	116.9569542
2-Oxazolidinone|C06695	108.0067284	-1	[M+Na-2H]-	IZXIZTKNFFYFOF-UHFFFAOYSA-N	C3H5NO2	C1COC(=O)N1	Oxazolines	120.789285
2-Oxazolidinone|C06695	132.0302284	-1	[M+HCOO]-	IZXIZTKNFFYFOF-UHFFFAOYSA-N	C3H5NO2	C1COC(=O)N1	Oxazolines	125.0088382
Lead|C06696	206.9693521	-1	[M-H]-	WABPQHHGFIMREM-UHFFFAOYSA-N	Pb	[Pb]	NA	225.6690844
Lead|C06696	228.9513521	-1	[M+Na-2H]-	WABPQHHGFIMREM-UHFFFAOYSA-N	Pb	[Pb]	NA	237.3541446
Lead|C06696	252.9748521	-1	[M+HCOO]-	WABPQHHGFIMREM-UHFFFAOYSA-N	Pb	[Pb]	NA	250.0671465
Arsenite|C06697	121.8990404	-1	[M-H]-	OWTFKEBRIAXSMO-UHFFFAOYSA-N	AsO3	[O-][As]([O-])[O-]	NA	143.9026781
Arsenite|C06697	143.8810404	-1	[M+Na-2H]-	OWTFKEBRIAXSMO-UHFFFAOYSA-N	AsO3	[O-][As]([O-])[O-]	NA	150.7979609
Arsenite|C06697	167.9045404	-1	[M+HCOO]-	OWTFKEBRIAXSMO-UHFFFAOYSA-N	AsO3	[O-][As]([O-])[O-]	NA	158.3332448
Phosphonic acid|C06701	79.96685557	-1	[M-H]-	XNQULTQRGBXLIA-UHFFFAOYSA-O	H2O3P	O[P+](=O)O	NA	148.7057354
Phosphonic acid|C06701	101.9488556	-1	[M+Na-2H]-	XNQULTQRGBXLIA-UHFFFAOYSA-O	H2O3P	O[P+](=O)O	NA	155.5109825
Phosphonic acid|C06701	125.9723556	-1	[M+HCOO]-	XNQULTQRGBXLIA-UHFFFAOYSA-O	H2O3P	O[P+](=O)O	NA	162.9546943
Silver|C06710	105.897797	-1	[M-H]-	BQCADISMDOOEFD-UHFFFAOYSA-N	Ag	[Ag]	NA	160.1253137
Silver|C06710	127.879797	-1	[M+Na-2H]-	BQCADISMDOOEFD-UHFFFAOYSA-N	Ag	[Ag]	NA	171.8391406
Silver|C06710	151.903297	-1	[M+HCOO]-	BQCADISMDOOEFD-UHFFFAOYSA-N	Ag	[Ag]	NA	184.6073253
Fluoren-9-ol|C06711	181.065865	-1	[M-H]-	AFMVESZOYKHDBJ-UHFFFAOYSA-N	C13H10O	C1=CC=C2C(=C1)C(C3=CC=CC=C32)O	Fluorenes	141.2906056
Fluoren-9-ol|C06711	203.047865	-1	[M+Na-2H]-	AFMVESZOYKHDBJ-UHFFFAOYSA-N	C13H10O	C1=CC=C2C(=C1)C(C3=CC=CC=C32)O	Fluorenes	141.045179
Fluoren-9-ol|C06711	227.071365	-1	[M+HCOO]-	AFMVESZOYKHDBJ-UHFFFAOYSA-N	C13H10O	C1=CC=C2C(=C1)C(C3=CC=CC=C32)O	Fluorenes	140.8644602
Fluoren-9-one|C06712	179.0502149	-1	[M-H]-	YLQWCDOCJODRMT-UHFFFAOYSA-N	C13H8O	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O	Fluorenes	139.0449122
Fluoren-9-one|C06712	201.0322149	-1	[M+Na-2H]-	YLQWCDOCJODRMT-UHFFFAOYSA-N	C13H8O	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O	Fluorenes	138.6660627
Fluoren-9-one|C06712	225.0557149	-1	[M+HCOO]-	YLQWCDOCJODRMT-UHFFFAOYSA-N	C13H8O	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O	Fluorenes	138.3378337
3-Hydroxypimeloyl-CoA|C06714	924.1658181	-1	[M-H]-	VGEBXBQECGWCRH-JXUSAFQPSA-N	C28H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CCCC(=O)O)O)O	3-hydroxyacyl CoAs	270.8099611
3-Hydroxypimeloyl-CoA|C06714	946.1478181	-1	[M+Na-2H]-	VGEBXBQECGWCRH-JXUSAFQPSA-N	C28H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CCCC(=O)O)O)O	3-hydroxyacyl CoAs	275.4815259
3-Hydroxypimeloyl-CoA|C06714	970.1713181	-1	[M+HCOO]-	VGEBXBQECGWCRH-JXUSAFQPSA-N	C28H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CCCC(=O)O)O)O	3-hydroxyacyl CoAs	280.6293253
3-Oxopimeloyl-CoA|C06715	922.1501681	-1	[M-H]-	KJXFOFKTZDJLMQ-UYRKPTJQSA-N	C28H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)O)O	3-oxo-acyl CoAs	269.1292805
3-Oxopimeloyl-CoA|C06715	944.1321681	-1	[M+Na-2H]-	KJXFOFKTZDJLMQ-UYRKPTJQSA-N	C28H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)O)O	3-oxo-acyl CoAs	273.7790039
3-Oxopimeloyl-CoA|C06715	968.1556681	-1	[M+HCOO]-	KJXFOFKTZDJLMQ-UYRKPTJQSA-N	C28H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)O)O	3-oxo-acyl CoAs	278.9023763
Mycothiol|C06717	485.1446456	-1	[M-H]-	MQBCDKMPXVYCGO-MGQAWMCHSA-N	C17H30N2O12S	CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O	N-acyl-alpha-hexosamines	203.8314124
Mycothiol|C06717	507.1266456	-1	[M+Na-2H]-	MQBCDKMPXVYCGO-MGQAWMCHSA-N	C17H30N2O12S	CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O	N-acyl-alpha-hexosamines	204.1355418
Mycothiol|C06717	531.1501456	-1	[M+HCOO]-	MQBCDKMPXVYCGO-MGQAWMCHSA-N	C17H30N2O12S	CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O	N-acyl-alpha-hexosamines	204.6213337
S-Formylmycothiol|C06718	513.1395603	-1	[M-H]-	JFPVMCRFDBEEHF-JPFSBEFCSA-N	C18H30N2O13S	CC(=O)N[C@@H](CSC=O)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O	N-acyl-alpha-hexosamines	205.3788841
S-Formylmycothiol|C06718	535.1215603	-1	[M+Na-2H]-	JFPVMCRFDBEEHF-JPFSBEFCSA-N	C18H30N2O13S	CC(=O)N[C@@H](CSC=O)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O	N-acyl-alpha-hexosamines	205.7915988
S-Formylmycothiol|C06718	559.1450603	-1	[M+HCOO]-	JFPVMCRFDBEEHF-JPFSBEFCSA-N	C18H30N2O13S	CC(=O)N[C@@H](CSC=O)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O	N-acyl-alpha-hexosamines	206.3985644
Dihydrophloroglucinol|C06719	127.0400442	-1	[M-H]-	JUOPGIRJUCFNBD-UHFFFAOYSA-N	C6H8O3	C1C(CC(=O)C=C1O)O	Cyclohexenones	122.4627548
Dihydrophloroglucinol|C06719	149.0220442	-1	[M+Na-2H]-	JUOPGIRJUCFNBD-UHFFFAOYSA-N	C6H8O3	C1C(CC(=O)C=C1O)O	Cyclohexenones	124.5884751
Dihydrophloroglucinol|C06719	173.0455442	-1	[M+HCOO]-	JUOPGIRJUCFNBD-UHFFFAOYSA-N	C6H8O3	C1C(CC(=O)C=C1O)O	Cyclohexenones	126.9647081
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate|C06720	169.0506089	-1	[M-H]-	AXRMZRLNCOVFJZ-POYBYMJQSA-N	C8H10O4	CC1=CC=C[C@@]([C@H]1O)(C(=O)O)O	Beta hydroxy acids and derivatives	132.6094215
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate|C06720	191.0326089	-1	[M+Na-2H]-	AXRMZRLNCOVFJZ-POYBYMJQSA-N	C8H10O4	CC1=CC=C[C@@]([C@H]1O)(C(=O)O)O	Beta hydroxy acids and derivatives	133.7607256
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate|C06720	215.0561089	-1	[M+HCOO]-	AXRMZRLNCOVFJZ-POYBYMJQSA-N	C8H10O4	CC1=CC=C[C@@]([C@H]1O)(C(=O)O)O	Beta hydroxy acids and derivatives	135.0903209
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene|C06721	217.0328506	-1	[M-H]-	OOOXLVUNFHBSNL-PRHODGIISA-N	C12H10O2S	C1=CC=C2C(=C1)C3=C(S2)C=C[C@H]([C@H]3O)O	1-benzothiophenes	148.9552892
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene|C06721	239.0148506	-1	[M+Na-2H]-	OOOXLVUNFHBSNL-PRHODGIISA-N	C12H10O2S	C1=CC=C2C(=C1)C3=C(S2)C=C[C@H]([C@H]3O)O	1-benzothiophenes	148.7274512
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene|C06721	263.0383506	-1	[M+HCOO]-	OOOXLVUNFHBSNL-PRHODGIISA-N	C12H10O2S	C1=CC=C2C(=C1)C3=C(S2)C=C[C@H]([C@H]3O)O	1-benzothiophenes	148.5768076
1,2-Dihydroxydibenzothiophene|C06722	215.0172006	-1	[M-H]-	VKHFOUIAKVUCEF-UHFFFAOYSA-N	C12H8O2S	C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3O)O	Dibenzothiophenes	144.6835804
1,2-Dihydroxydibenzothiophene|C06722	236.9992006	-1	[M+Na-2H]-	VKHFOUIAKVUCEF-UHFFFAOYSA-N	C12H8O2S	C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3O)O	Dibenzothiophenes	144.1983336
1,2-Dihydroxydibenzothiophene|C06722	261.0227006	-1	[M+HCOO]-	VKHFOUIAKVUCEF-UHFFFAOYSA-N	C12H8O2S	C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3O)O	Dibenzothiophenes	143.7647002
6-Carboxyhex-2-enoyl-CoA|C06723	906.1552534	-1	[M-H]-	JLSPXYVUFSDGNY-RGWPIYMPSA-N	C28H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCC(=O)O)O	Medium-chain 2-enoyl CoAs	266.1232865
6-Carboxyhex-2-enoyl-CoA|C06723	928.1372534	-1	[M+Na-2H]-	JLSPXYVUFSDGNY-RGWPIYMPSA-N	C28H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCC(=O)O)O	Medium-chain 2-enoyl CoAs	270.8178126
6-Carboxyhex-2-enoyl-CoA|C06723	952.1607534	-1	[M+HCOO]-	JLSPXYVUFSDGNY-RGWPIYMPSA-N	C28H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCC(=O)O)O	Medium-chain 2-enoyl CoAs	275.9928429
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline|C06725	190.0509432	-1	[M-H]-	IYHQVDIUZANYNW-UHFFFAOYSA-N	C10H9NO3	CC1=CC2=C(C=CC(=C2O)O)NC1=O	Hydroxyquinolones	139.6089769
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline|C06725	212.0329432	-1	[M+Na-2H]-	IYHQVDIUZANYNW-UHFFFAOYSA-N	C10H9NO3	CC1=CC2=C(C=CC(=C2O)O)NC1=O	Hydroxyquinolones	139.7598886
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline|C06725	236.0564432	-1	[M+HCOO]-	IYHQVDIUZANYNW-UHFFFAOYSA-N	C10H9NO3	CC1=CC2=C(C=CC(=C2O)O)NC1=O	Hydroxyquinolones	140.0122709
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline|C06726	192.0665933	-1	[M-H]-	SQVOTYNRTIAIBT-UHFFFAOYSA-N	C10H11NO3	CC1=CC2=C(C=CC(C2O)O)NC1=O	Hydroxyquinolones	142.3479115
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline|C06726	214.0485933	-1	[M+Na-2H]-	SQVOTYNRTIAIBT-UHFFFAOYSA-N	C10H11NO3	CC1=CC2=C(C=CC(C2O)O)NC1=O	Hydroxyquinolones	142.662547
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline|C06726	238.0720933	-1	[M+HCOO]-	SQVOTYNRTIAIBT-UHFFFAOYSA-N	C10H11NO3	CC1=CC2=C(C=CC(C2O)O)NC1=O	Hydroxyquinolones	143.0957491
cis-1,2-Dihydro-3-ethylcatechol|C06727	139.0764297	-1	[M-H]-	BACDCBUEYBFLFV-JGVFFNPUSA-N	C8H12O2	CCC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	129.9277451
cis-1,2-Dihydro-3-ethylcatechol|C06727	161.0584297	-1	[M+Na-2H]-	BACDCBUEYBFLFV-JGVFFNPUSA-N	C8H12O2	CCC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	131.7126398
cis-1,2-Dihydro-3-ethylcatechol|C06727	185.0819297	-1	[M+HCOO]-	BACDCBUEYBFLFV-JGVFFNPUSA-N	C8H12O2	CCC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	133.730401
3-Ethylcatechol|C06728	137.0607796	-1	[M-H]-	UUCQGNWZASKXNN-UHFFFAOYSA-N	C8H10O2	CCC1=C(C(=CC=C1)O)O	Catechols	126.8325186
3-Ethylcatechol|C06728	159.0427796	-1	[M+Na-2H]-	UUCQGNWZASKXNN-UHFFFAOYSA-N	C8H10O2	CCC1=C(C(=CC=C1)O)O	Catechols	128.5192447
3-Ethylcatechol|C06728	183.0662796	-1	[M+HCOO]-	UUCQGNWZASKXNN-UHFFFAOYSA-N	C8H10O2	CCC1=C(C(=CC=C1)O)O	Catechols	130.4279419
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate|C06729	169.0506089	-1	[M-H]-	KWQSYZVAOWYCNP-UHFFFAOYSA-N	C8H10O4	CC1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	133.6412736
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate|C06729	191.0326089	-1	[M+Na-2H]-	KWQSYZVAOWYCNP-UHFFFAOYSA-N	C8H10O4	CC1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	134.7622758
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate|C06729	215.0561089	-1	[M+HCOO]-	KWQSYZVAOWYCNP-UHFFFAOYSA-N	C8H10O4	CC1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	136.0625147
4-Methylcatechol|C06730	123.0451296	-1	[M-H]-	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	C7H8O2	CC1=CC(=C(C=C1)O)O	Catechols	121.5866975
4-Methylcatechol|C06730	145.0271296	-1	[M+Na-2H]-	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	C7H8O2	CC1=CC(=C(C=C1)O)O	Catechols	123.6344147
4-Methylcatechol|C06730	169.0506296	-1	[M+HCOO]-	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	C7H8O2	CC1=CC(=C(C=C1)O)O	Catechols	125.929085
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate|C06731	169.0506089	-1	[M-H]-	LHEBXDITPBTHSR-UHFFFAOYSA-N	C8H10O4	CC1=CC=CC(C1(C(=O)O)O)O	Beta hydroxy acids and derivatives	132.6209682
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate|C06731	191.0326089	-1	[M+Na-2H]-	LHEBXDITPBTHSR-UHFFFAOYSA-N	C8H10O4	CC1=CC=CC(C1(C(=O)O)O)O	Beta hydroxy acids and derivatives	133.7716078
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate|C06731	215.0561089	-1	[M+HCOO]-	LHEBXDITPBTHSR-UHFFFAOYSA-N	C8H10O4	CC1=CC=CC(C1(C(=O)O)O)O	Beta hydroxy acids and derivatives	135.1004807
alpha,beta-Didehydrotryptophan|C06732	201.0669276	-1	[M-H]-	HXAJMKJPBQFASJ-UITAMQMPSA-N	C11H10N2O2	C1=CC=C2C(=C1)C(=CN2)/C=C(/C(=O)O)\N	Alpha amino acids	144.8078254
alpha,beta-Didehydrotryptophan|C06732	223.0489276	-1	[M+Na-2H]-	HXAJMKJPBQFASJ-UITAMQMPSA-N	C11H10N2O2	C1=CC=C2C(=C1)C(=CN2)/C=C(/C(=O)O)\N	Alpha amino acids	144.8879581
alpha,beta-Didehydrotryptophan|C06732	247.0724276	-1	[M+HCOO]-	HXAJMKJPBQFASJ-UITAMQMPSA-N	C11H10N2O2	C1=CC=C2C(=C1)C(=CN2)/C=C(/C(=O)O)\N	Alpha amino acids	145.071096
8'-apo-beta-Carotenol|C06733	417.3162663	-1	[M-H]-	YKSARTKNUYWHKA-DOKBYWHISA-N	C30H42O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CO)/C)/C	Triterpenoids	205.4231832
8'-apo-beta-Carotenol|C06733	439.2982663	-1	[M+Na-2H]-	YKSARTKNUYWHKA-DOKBYWHISA-N	C30H42O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CO)/C)/C	Triterpenoids	207.3115164
8'-apo-beta-Carotenol|C06733	463.3217663	-1	[M+HCOO]-	YKSARTKNUYWHKA-DOKBYWHISA-N	C30H42O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CO)/C)/C	Triterpenoids	209.5578111
14'-apo-beta-Carotenal|C06734	309.2223658	-1	[M-H]-	NGISIFNAHMKVQR-SSRYJDFZSA-N	C22H30O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=O)/C)/C	Diterpenoids	184.2154424
14'-apo-beta-Carotenal|C06734	331.2043658	-1	[M+Na-2H]-	NGISIFNAHMKVQR-SSRYJDFZSA-N	C22H30O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=O)/C)/C	Diterpenoids	184.9278132
14'-apo-beta-Carotenal|C06734	355.2278658	-1	[M+HCOO]-	NGISIFNAHMKVQR-SSRYJDFZSA-N	C22H30O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=O)/C)/C	Diterpenoids	185.8633113
(E)-11-Tetradecenoyl-CoA|C06736	974.2906248	-1	[M-H]-	WFGNMSCJASVFQK-XNKJMYHLSA-N	C35H60N7O17P3S	CC/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	290.1077756
(E)-11-Tetradecenoyl-CoA|C06736	996.2726248	-1	[M+Na-2H]-	WFGNMSCJASVFQK-XNKJMYHLSA-N	C35H60N7O17P3S	CC/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	295.9454889
(E)-11-Tetradecenoyl-CoA|C06736	1020.296125	-1	[M+HCOO]-	WFGNMSCJASVFQK-XNKJMYHLSA-N	C35H60N7O17P3S	CC/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	302.3233564
Glucosyl-limonin|C06740	649.2501564	-1	[M-H]-	FYIKIBQJAJRKQM-WNCNYDOCSA-N	C32H42O14	C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Limonoids	235.4987737
Glucosyl-limonin|C06740	671.2321564	-1	[M+Na-2H]-	FYIKIBQJAJRKQM-WNCNYDOCSA-N	C32H42O14	C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Limonoids	238.4731182
Glucosyl-limonin|C06740	695.2556564	-1	[M+HCOO]-	FYIKIBQJAJRKQM-WNCNYDOCSA-N	C32H42O14	C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Limonoids	241.8659172
2'-Hydroxybiphenyl-2-sulfinate|C06742	233.0277653	-1	[M-H]-	HPKSNFTYZHYEKV-UHFFFAOYSA-N	C12H10O3S	C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O	Biphenyls and derivatives	148.1714014
2'-Hydroxybiphenyl-2-sulfinate|C06742	255.0097653	-1	[M+Na-2H]-	HPKSNFTYZHYEKV-UHFFFAOYSA-N	C12H10O3S	C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O	Biphenyls and derivatives	148.0480074
2'-Hydroxybiphenyl-2-sulfinate|C06742	279.0332653	-1	[M+HCOO]-	HPKSNFTYZHYEKV-UHFFFAOYSA-N	C12H10O3S	C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O	Biphenyls and derivatives	148.0133657
N-(2-Phenylethyl)-acetamide|C06746	162.0924141	-1	[M-H]-	MODKMHXGCGKTLE-UHFFFAOYSA-N	C10H13NO	CC(=O)NCCC1=CC=CC=C1	N-acetyl-2-arylethylamines	138.2869614
N-(2-Phenylethyl)-acetamide|C06746	184.0744141	-1	[M+Na-2H]-	MODKMHXGCGKTLE-UHFFFAOYSA-N	C10H13NO	CC(=O)NCCC1=CC=CC=C1	N-acetyl-2-arylethylamines	139.4565157
N-(2-Phenylethyl)-acetamide|C06746	208.0979141	-1	[M+HCOO]-	MODKMHXGCGKTLE-UHFFFAOYSA-N	C10H13NO	CC(=O)NCCC1=CC=CC=C1	N-acetyl-2-arylethylamines	140.8150287
Phenylmethanesulfonyl fluoride|C06747	173.0077787	-1	[M-H]-	YBYRMVIVWMBXKQ-UHFFFAOYSA-N	C7H7FO2S	C1=CC=C(C=C1)CS(=O)(=O)F	Benzene and substituted derivatives	129.9516851
Phenylmethanesulfonyl fluoride|C06747	194.9897787	-1	[M+Na-2H]-	YBYRMVIVWMBXKQ-UHFFFAOYSA-N	C7H7FO2S	C1=CC=C(C=C1)CS(=O)(=O)F	Benzene and substituted derivatives	131.2605325
Phenylmethanesulfonyl fluoride|C06747	219.0132787	-1	[M+HCOO]-	YBYRMVIVWMBXKQ-UHFFFAOYSA-N	C7H7FO2S	C1=CC=C(C=C1)CS(=O)(=O)F	Benzene and substituted derivatives	132.7582888
6-Hydroxycyclohex-1-ene-1-carbonyl-CoA|C06749	890.1603388	-1	[M-H]-	WBCJUEJWJADAGR-CRVKRRNDSA-N	C28H44N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O)O	Acyl CoAs	253.4684279
6-Hydroxycyclohex-1-ene-1-carbonyl-CoA|C06749	912.1423388	-1	[M+Na-2H]-	WBCJUEJWJADAGR-CRVKRRNDSA-N	C28H44N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O)O	Acyl CoAs	257.7392795
6-Hydroxycyclohex-1-ene-1-carbonyl-CoA|C06749	936.1658388	-1	[M+HCOO]-	WBCJUEJWJADAGR-CRVKRRNDSA-N	C28H44N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O)O	Acyl CoAs	262.4639786
1,2-Dichloroethane|C06752	96.96170552	-1	[M-H]-	WSLDOOZREJYCGB-UHFFFAOYSA-N	C2H4Cl2	C(CCl)Cl	Organochlorides	154.3487397
1,2-Dichloroethane|C06752	118.9437055	-1	[M+Na-2H]-	WSLDOOZREJYCGB-UHFFFAOYSA-N	C2H4Cl2	C(CCl)Cl	Organochlorides	161.1001826
1,2-Dichloroethane|C06752	142.9672055	-1	[M+HCOO]-	WSLDOOZREJYCGB-UHFFFAOYSA-N	C2H4Cl2	C(CCl)Cl	Organochlorides	168.4904525
2-Chloroethanol|C06753	78.9955925	-1	[M-H]-	SZIFAVKTNFCBPC-UHFFFAOYSA-N	C2H5ClO	C(CCl)O	Chlorohydrins	150.9938982
2-Chloroethanol|C06753	100.9775925	-1	[M+Na-2H]-	SZIFAVKTNFCBPC-UHFFFAOYSA-N	C2H5ClO	C(CCl)O	Chlorohydrins	157.7788435
2-Chloroethanol|C06753	125.0010925	-1	[M+HCOO]-	SZIFAVKTNFCBPC-UHFFFAOYSA-N	C2H5ClO	C(CCl)O	Chlorohydrins	165.2064264
Chloroacetaldehyde|C06754	76.97994242	-1	[M-H]-	QSKPIOLLBIHNAC-UHFFFAOYSA-N	C2H3ClO	C(C=O)Cl	Organochlorides	148.9743229
Chloroacetaldehyde|C06754	98.96194242	-1	[M+Na-2H]-	QSKPIOLLBIHNAC-UHFFFAOYSA-N	C2H3ClO	C(C=O)Cl	Organochlorides	155.7240644
Chloroacetaldehyde|C06754	122.9854424	-1	[M+HCOO]-	QSKPIOLLBIHNAC-UHFFFAOYSA-N	C2H3ClO	C(C=O)Cl	Organochlorides	163.1119599
Chloroacetic acid|C06755	92.97485704	-1	[M-H]-	FOCAUTSVDIKZOP-UHFFFAOYSA-N	C2H3ClO2	C(C(=O)O)Cl	Alpha-halocarboxylic acids	135.2626921
Chloroacetic acid|C06755	114.956857	-1	[M+Na-2H]-	FOCAUTSVDIKZOP-UHFFFAOYSA-N	C2H3ClO2	C(C(=O)O)Cl	Alpha-halocarboxylic acids	140.853761
Chloroacetic acid|C06755	138.980357	-1	[M+HCOO]-	FOCAUTSVDIKZOP-UHFFFAOYSA-N	C2H3ClO2	C(C(=O)O)Cl	Alpha-halocarboxylic acids	146.9832142
p-Xylene|C06756	105.0709504	-1	[M-H]-	URLKBWYHVLBVBO-UHFFFAOYSA-N	C8H10	CC1=CC=C(C=C1)C	p-Xylenes	117.6579953
p-Xylene|C06756	127.0529504	-1	[M+Na-2H]-	URLKBWYHVLBVBO-UHFFFAOYSA-N	C8H10	CC1=CC=C(C=C1)C	p-Xylenes	120.0947792
p-Xylene|C06756	151.0764504	-1	[M+HCOO]-	URLKBWYHVLBVBO-UHFFFAOYSA-N	C8H10	CC1=CC=C(C=C1)C	p-Xylenes	122.8147037
4-Methylbenzyl alcohol|C06757	121.065865	-1	[M-H]-	KMTDMTZBNYGUNX-UHFFFAOYSA-N	C8H10O	CC1=CC=C(C=C1)CO	Benzyl alcohols	124.8630545
4-Methylbenzyl alcohol|C06757	143.047865	-1	[M+Na-2H]-	KMTDMTZBNYGUNX-UHFFFAOYSA-N	C8H10O	CC1=CC=C(C=C1)CO	Benzyl alcohols	126.9216076
4-Methylbenzyl alcohol|C06757	167.071365	-1	[M+HCOO]-	KMTDMTZBNYGUNX-UHFFFAOYSA-N	C8H10O	CC1=CC=C(C=C1)CO	Benzyl alcohols	129.2336262
p-Tolualdehyde|C06758	119.0502149	-1	[M-H]-	FXLOVSHXALFLKQ-UHFFFAOYSA-N	C8H8O	CC1=CC=C(C=C1)C=O	Benzoyl derivatives	122.144545
p-Tolualdehyde|C06758	141.0322149	-1	[M+Na-2H]-	FXLOVSHXALFLKQ-UHFFFAOYSA-N	C8H8O	CC1=CC=C(C=C1)C=O	Benzoyl derivatives	124.1104866
p-Tolualdehyde|C06758	165.0557149	-1	[M+HCOO]-	FXLOVSHXALFLKQ-UHFFFAOYSA-N	C8H8O	CC1=CC=C(C=C1)C=O	Benzoyl derivatives	126.3195883
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde|C06760	155.0349588	-1	[M-H]-	RCQVZEIXOOIRRL-MQQKCMAXSA-N	C7H8O4	C/C(=C\O)/C=C/C(=O)C(=O)O	Medium-chain keto acids and derivatives	130.4826516
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde|C06760	177.0169588	-1	[M+Na-2H]-	RCQVZEIXOOIRRL-MQQKCMAXSA-N	C7H8O4	C/C(=C\O)/C=C/C(=O)C(=O)O	Medium-chain keto acids and derivatives	132.2844898
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde|C06760	201.0404588	-1	[M+HCOO]-	RCQVZEIXOOIRRL-MQQKCMAXSA-N	C7H8O4	C/C(=C\O)/C=C/C(=O)C(=O)O	Medium-chain keto acids and derivatives	134.3219754
(4E)-2-Oxohexenoic acid|C06761	127.0400442	-1	[M-H]-	XGNKMQBCAVIQOR-NSCUHMNNSA-N	C6H8O3	C/C=C/CC(=O)C(=O)O	Medium-chain keto acids and derivatives	126.5164881
(4E)-2-Oxohexenoic acid|C06761	149.0220442	-1	[M+Na-2H]-	XGNKMQBCAVIQOR-NSCUHMNNSA-N	C6H8O3	C/C=C/CC(=O)C(=O)O	Medium-chain keto acids and derivatives	129.1336046
(4E)-2-Oxohexenoic acid|C06761	173.0455442	-1	[M+HCOO]-	XGNKMQBCAVIQOR-NSCUHMNNSA-N	C6H8O3	C/C=C/CC(=O)C(=O)O	Medium-chain keto acids and derivatives	132.051667
4-Hydroxy-2-oxohexanoic acid|C06762	145.0506089	-1	[M-H]-	ALFQPWXBAWHVDP-UHFFFAOYSA-N	C6H10O4	CCC(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	129.0404635
4-Hydroxy-2-oxohexanoic acid|C06762	167.0326089	-1	[M+Na-2H]-	ALFQPWXBAWHVDP-UHFFFAOYSA-N	C6H10O4	CCC(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	131.2423266
4-Hydroxy-2-oxohexanoic acid|C06762	191.0561089	-1	[M+HCOO]-	ALFQPWXBAWHVDP-UHFFFAOYSA-N	C6H10O4	CCC(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	133.7128813
Nojirimycin|C06763	178.0720726	-1	[M-H]-	BGMYHTUCJVZIRP-GASJEMHNSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O)O	Piperidines	132.0733795
Nojirimycin|C06763	200.0540726	-1	[M+Na-2H]-	BGMYHTUCJVZIRP-GASJEMHNSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O)O	Piperidines	133.0694605
Nojirimycin|C06763	224.0775726	-1	[M+HCOO]-	BGMYHTUCJVZIRP-GASJEMHNSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O)O	Piperidines	134.2346692
Tetranactin|C06764	791.4950783	-1	[M-H]-	NKNPHSJWQZXWIX-DCVDGXQQSA-N	C44H72O12	CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O[C@H](C[C@@H]4CC[C@@H](O4)[C@H](C(=O)O[C@@H](C[C@H]5CC[C@H](O5)[C@@H](C(=O)O1)C)CC)C)CC)C)CC)C	Macrolides and analogues	243.9594716
Tetranactin|C06764	813.4770783	-1	[M+Na-2H]-	NKNPHSJWQZXWIX-DCVDGXQQSA-N	C44H72O12	CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O[C@H](C[C@@H]4CC[C@@H](O4)[C@H](C(=O)O[C@@H](C[C@H]5CC[C@H](O5)[C@@H](C(=O)O1)C)CC)C)CC)C)CC)C	Macrolides and analogues	249.2553254
Tetranactin|C06764	837.5005783	-1	[M+HCOO]-	NKNPHSJWQZXWIX-DCVDGXQQSA-N	C44H72O12	CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O[C@H](C[C@@H]4CC[C@@H](O4)[C@H](C(=O)O[C@@H](C[C@H]5CC[C@H](O5)[C@@H](C(=O)O1)C)CC)C)CC)C)CC)C	Macrolides and analogues	255.1290265
Hemine|C06767	650.1388459	-1	[M-H]-	BTIJJDXEELBZFS-CVAGSFOQSA-K	C34H32ClFeN4O4	CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(Cl)(N2C1=C8)N56)C(C)=C3CCC(O)=O	NA	246.5530388
Hemine|C06767	672.1208459	-1	[M+Na-2H]-	BTIJJDXEELBZFS-CVAGSFOQSA-K	C34H32ClFeN4O4	CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(Cl)(N2C1=C8)N56)C(C)=C3CCC(O)=O	NA	248.5677142
Hemine|C06767	696.1443459	-1	[M+HCOO]-	BTIJJDXEELBZFS-CVAGSFOQSA-K	C34H32ClFeN4O4	CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(Cl)(N2C1=C8)N56)C(C)=C3CCC(O)=O	NA	250.9291417
Vibriobactin|C06769	704.2573074	-1	[M-H]-	SNUNDXZQRUCXRW-DBIMOCAASA-N	C35H39N5O11	C[C@H]1[C@@H](N/C(=C/2\C=CC=C(C2=O)O)/O1)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)[C@@H]4[C@H](O/C(=C\5/C=CC=C(C5=O)O)/N4)C	Alpha amino acids and derivatives	231.8802266
Vibriobactin|C06769	726.2393074	-1	[M+Na-2H]-	SNUNDXZQRUCXRW-DBIMOCAASA-N	C35H39N5O11	C[C@H]1[C@@H](N/C(=C/2\C=CC=C(C2=O)O)/O1)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)[C@@H]4[C@H](O/C(=C\5/C=CC=C(C5=O)O)/N4)C	Alpha amino acids and derivatives	234.9478719
Vibriobactin|C06769	750.2628074	-1	[M+HCOO]-	SNUNDXZQRUCXRW-DBIMOCAASA-N	C35H39N5O11	C[C@H]1[C@@H](N/C(=C/2\C=CC=C(C2=O)O)/O1)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)[C@@H]4[C@H](O/C(=C\5/C=CC=C(C5=O)O)/N4)C	Alpha amino acids and derivatives	238.4179656
Triethanolamine|C06771	148.0978935	-1	[M-H]-	GSEJCLTVZPLZKY-UHFFFAOYSA-N	C6H15NO3	C(CO)N(CCO)CCO	1,2-aminoalcohols	131.7513654
Triethanolamine|C06771	170.0798935	-1	[M+Na-2H]-	GSEJCLTVZPLZKY-UHFFFAOYSA-N	C6H15NO3	C(CO)N(CCO)CCO	1,2-aminoalcohols	134.2585476
Triethanolamine|C06771	194.1033935	-1	[M+HCOO]-	GSEJCLTVZPLZKY-UHFFFAOYSA-N	C6H15NO3	C(CO)N(CCO)CCO	1,2-aminoalcohols	137.0573397
Diethanolamine|C06772	104.0716787	-1	[M-H]-	ZBCBWPMODOFKDW-UHFFFAOYSA-N	C4H11NO2	C(CO)NCCO	1,2-aminoalcohols	126.9594803
Diethanolamine|C06772	126.0536787	-1	[M+Na-2H]-	ZBCBWPMODOFKDW-UHFFFAOYSA-N	C4H11NO2	C(CO)NCCO	1,2-aminoalcohols	130.9501427
Diethanolamine|C06772	150.0771787	-1	[M+HCOO]-	ZBCBWPMODOFKDW-UHFFFAOYSA-N	C4H11NO2	C(CO)NCCO	1,2-aminoalcohols	135.352403
11-O-Demethylpradinone II|C06773	479.0619615	-1	[M-H]-	WPQNJCYILUYTQH-MBSDFSHPSA-N	C24H16O11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)O	Tetracenequinones	209.4252334
11-O-Demethylpradinone II|C06773	501.0439615	-1	[M+Na-2H]-	WPQNJCYILUYTQH-MBSDFSHPSA-N	C24H16O11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)O	Tetracenequinones	209.7081258
11-O-Demethylpradinone II|C06773	525.0674615	-1	[M+HCOO]-	WPQNJCYILUYTQH-MBSDFSHPSA-N	C24H16O11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)O	Tetracenequinones	210.1777883
11-O-Demethyl-7-methoxypradinone II|C06774	493.0776115	-1	[M-H]-	KHCWAAXIQILFRK-CVDCTZTESA-N	C25H18O11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3OC)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)O	Tetracenequinones	214.2376433
11-O-Demethyl-7-methoxypradinone II|C06774	515.0596115	-1	[M+Na-2H]-	KHCWAAXIQILFRK-CVDCTZTESA-N	C25H18O11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3OC)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)O	Tetracenequinones	214.7544339
11-O-Demethyl-7-methoxypradinone II|C06774	539.0831115	-1	[M+HCOO]-	KHCWAAXIQILFRK-CVDCTZTESA-N	C25H18O11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3OC)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)O	Tetracenequinones	215.4800817
11-O-Demethylpradinone I|C06775	463.0670468	-1	[M-H]-	ROFMCMXCPNFONV-SFTDATJTSA-N	C24H16O10	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)O	Tetracenequinones	207.0624101
11-O-Demethylpradinone I|C06775	485.0490468	-1	[M+Na-2H]-	ROFMCMXCPNFONV-SFTDATJTSA-N	C24H16O10	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)O	Tetracenequinones	207.2114457
11-O-Demethylpradinone I|C06775	509.0725468	-1	[M+HCOO]-	ROFMCMXCPNFONV-SFTDATJTSA-N	C24H16O10	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)O	Tetracenequinones	207.5346994
11-O-Demethylpradimicinone I|C06776	534.1041607	-1	[M-H]-	IJJFUQHXTUKIGS-KADLPKKJSA-N	C27H21NO11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	221.0727196
11-O-Demethylpradimicinone I|C06776	556.0861607	-1	[M+Na-2H]-	IJJFUQHXTUKIGS-KADLPKKJSA-N	C27H21NO11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	222.2608494
11-O-Demethylpradimicinone I|C06776	580.1096607	-1	[M+HCOO]-	IJJFUQHXTUKIGS-KADLPKKJSA-N	C27H21NO11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	223.7195463
Pradimicinone I|C06777	548.1198107	-1	[M-H]-	MXDWXJYFRRURMW-BCGWSGGWSA-N	C28H23NO11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3)C(=O)C5=C(C=C(C=C5C4=O)OC)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	224.8615283
Pradimicinone I|C06777	570.1018107	-1	[M+Na-2H]-	MXDWXJYFRRURMW-BCGWSGGWSA-N	C28H23NO11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3)C(=O)C5=C(C=C(C=C5C4=O)OC)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	226.3537082
Pradimicinone I|C06777	594.1253107	-1	[M+HCOO]-	MXDWXJYFRRURMW-BCGWSGGWSA-N	C28H23NO11	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3)C(=O)C5=C(C=C(C=C5C4=O)OC)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	228.1435784
11-O-Demethylpradimicinone II|C06778	550.0990753	-1	[M-H]-	ZYIREGFVRPWOMN-MAVRXOSISA-N	C27H21NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	223.4925982
11-O-Demethylpradimicinone II|C06778	572.0810753	-1	[M+Na-2H]-	ZYIREGFVRPWOMN-MAVRXOSISA-N	C27H21NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	224.8166458
11-O-Demethylpradimicinone II|C06778	596.1045753	-1	[M+HCOO]-	ZYIREGFVRPWOMN-MAVRXOSISA-N	C27H21NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	226.4226392
11-O-Demethyl-7-methoxypradimicinone II|C06779	564.1147254	-1	[M-H]-	LUUJABHWSNILKN-ZMZKXLKISA-N	C28H23NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3OC)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	227.8957738
11-O-Demethyl-7-methoxypradimicinone II|C06779	586.0967254	-1	[M+Na-2H]-	LUUJABHWSNILKN-ZMZKXLKISA-N	C28H23NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3OC)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	229.4782008
11-O-Demethyl-7-methoxypradimicinone II|C06779	610.1202254	-1	[M+HCOO]-	LUUJABHWSNILKN-ZMZKXLKISA-N	C28H23NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3OC)C(=O)C5=C(C=C(C=C5C4=O)O)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	231.3649444
Pradimicinone II|C06780	564.1147254	-1	[M-H]-	SBIJXMUETDVEQB-CJERNAKNSA-N	C28H23NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)OC)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	227.334433
Pradimicinone II|C06780	586.0967254	-1	[M+Na-2H]-	SBIJXMUETDVEQB-CJERNAKNSA-N	C28H23NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)OC)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	228.9675723
Pradimicinone II|C06780	610.1202254	-1	[M+HCOO]-	SBIJXMUETDVEQB-CJERNAKNSA-N	C28H23NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)OC)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	230.9098322
7-Methoxypradimicinone II|C06781	578.1303754	-1	[M-H]-	GRWBRZRHHYOYGA-ZCUHFZEISA-N	C29H25NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3OC)C(=O)C5=C(C=C(C=C5C4=O)OC)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	231.6625289
7-Methoxypradimicinone II|C06781	600.1123754	-1	[M+Na-2H]-	GRWBRZRHHYOYGA-ZCUHFZEISA-N	C29H25NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3OC)C(=O)C5=C(C=C(C=C5C4=O)OC)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	233.5520593
7-Methoxypradimicinone II|C06781	624.1358754	-1	[M+HCOO]-	GRWBRZRHHYOYGA-ZCUHFZEISA-N	C29H25NO12	CC1=C(C(=C2C(=C1)[C@@H]([C@H](C3=C2C(=C4C(=C3OC)C(=O)C5=C(C=C(C=C5C4=O)OC)O)O)O)O)O)C(=O)NC(C)C(=O)O	Tetracenequinones	235.7724843
7-Hydroxylpradimicin A|C06782	855.2465275	-1	[M-H]-	VBTCKXSLQWDWIM-RJZZKAENSA-N	C40H44N2O19	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3O)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC	Tetracenequinones	266.559129
7-Hydroxylpradimicin A|C06782	877.2285275	-1	[M+Na-2H]-	VBTCKXSLQWDWIM-RJZZKAENSA-N	C40H44N2O19	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3O)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC	Tetracenequinones	271.421044
7-Hydroxylpradimicin A|C06782	901.2520275	-1	[M+HCOO]-	VBTCKXSLQWDWIM-RJZZKAENSA-N	C40H44N2O19	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3O)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC	Tetracenequinones	276.8085101
Pradimicin B|C06783	707.2093541	-1	[M-H]-	DHQWPIXFALDZDJ-DFKBRRSPSA-N	C35H36N2O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O)NC	Tetracenequinones	249.8108302
Pradimicin B|C06783	729.1913541	-1	[M+Na-2H]-	DHQWPIXFALDZDJ-DFKBRRSPSA-N	C35H36N2O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O)NC	Tetracenequinones	253.371788
Pradimicin B|C06783	753.2148541	-1	[M+HCOO]-	DHQWPIXFALDZDJ-DFKBRRSPSA-N	C35H36N2O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O)NC	Tetracenequinones	257.3896534
Pradimicin A|C06784	839.2516129	-1	[M-H]-	WPICPWIIIBCXCV-WPOPPVFYSA-N	C40H44N2O18	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC	Tetracenequinones	263.2663507
Pradimicin A|C06784	861.2336129	-1	[M+Na-2H]-	WPICPWIIIBCXCV-WPOPPVFYSA-N	C40H44N2O18	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC	Tetracenequinones	268.0624771
Pradimicin A|C06784	885.2571129	-1	[M+HCOO]-	WPICPWIIIBCXCV-WPOPPVFYSA-N	C40H44N2O18	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC	Tetracenequinones	273.3832218
Dexylosylpradimicin C|C06785	693.193704	-1	[M-H]-	RLAZQZRIYCOWMY-OVAHQGMASA-N	C34H34N2O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O)N	Tetracenequinones	247.6801267
Dexylosylpradimicin C|C06785	715.175704	-1	[M+Na-2H]-	RLAZQZRIYCOWMY-OVAHQGMASA-N	C34H34N2O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O)N	Tetracenequinones	250.9538097
Dexylosylpradimicin C|C06785	739.199204	-1	[M+HCOO]-	RLAZQZRIYCOWMY-OVAHQGMASA-N	C34H34N2O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O)N	Tetracenequinones	254.6632879
Pradimicin C|C06786	825.2359628	-1	[M-H]-	IHIIRQILYAXIOH-FWFMMWRZSA-N	C39H42N2O18	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N	Tetracenequinones	262.3346178
Pradimicin C|C06786	847.2179628	-1	[M+Na-2H]-	IHIIRQILYAXIOH-FWFMMWRZSA-N	C39H42N2O18	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N	Tetracenequinones	266.9305191
Pradimicin C|C06786	871.2414628	-1	[M+HCOO]-	IHIIRQILYAXIOH-FWFMMWRZSA-N	C39H42N2O18	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N	Tetracenequinones	272.0398909
Dexylosylbenanomicin A|C06787	694.1777196	-1	[M-H]-	PRUXMUKWYBVNMB-OVAHQGMASA-N	C34H33NO15	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O)O	Tetracenequinones	247.8229072
Dexylosylbenanomicin A|C06787	716.1597196	-1	[M+Na-2H]-	PRUXMUKWYBVNMB-OVAHQGMASA-N	C34H33NO15	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O)O	Tetracenequinones	251.039926
Dexylosylbenanomicin A|C06787	740.1832196	-1	[M+HCOO]-	PRUXMUKWYBVNMB-OVAHQGMASA-N	C34H33NO15	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O)O	Tetracenequinones	254.6877489
Benanomicin A|C06788	826.2199784	-1	[M-H]-	GOYUMGXIFMGKFN-FWFMMWRZSA-N	C39H41NO19	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O	Tetracenequinones	262.2640154
Benanomicin A|C06788	848.2019784	-1	[M+Na-2H]-	GOYUMGXIFMGKFN-FWFMMWRZSA-N	C39H41NO19	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O	Tetracenequinones	266.8189849
Benanomicin A|C06788	872.2254784	-1	[M+HCOO]-	GOYUMGXIFMGKFN-FWFMMWRZSA-N	C39H41NO19	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O	Tetracenequinones	271.8837731
Tetrachloroethene|C06789	162.8681107	-1	[M-H]-	CYTYCFOTNPOANT-UHFFFAOYSA-N	C2Cl4	C(=C(Cl)Cl)(Cl)Cl	Vinyl chlorides	135.0592711
Tetrachloroethene|C06789	184.8501107	-1	[M+Na-2H]-	CYTYCFOTNPOANT-UHFFFAOYSA-N	C2Cl4	C(=C(Cl)Cl)(Cl)Cl	Vinyl chlorides	139.7135008
Tetrachloroethene|C06789	208.8736107	-1	[M+HCOO]-	CYTYCFOTNPOANT-UHFFFAOYSA-N	C2Cl4	C(=C(Cl)Cl)(Cl)Cl	Vinyl chlorides	144.8258965
Trichloroethene|C06790	128.9070831	-1	[M-H]-	XSTXAVWGXDQKEL-UHFFFAOYSA-N	C2HCl3	C(=C(Cl)Cl)Cl	Vinyl chlorides	142.0944397
Trichloroethene|C06790	150.8890831	-1	[M+Na-2H]-	XSTXAVWGXDQKEL-UHFFFAOYSA-N	C2HCl3	C(=C(Cl)Cl)Cl	Vinyl chlorides	147.6846608
Trichloroethene|C06790	174.9125831	-1	[M+HCOO]-	XSTXAVWGXDQKEL-UHFFFAOYSA-N	C2HCl3	C(=C(Cl)Cl)Cl	Vinyl chlorides	153.8123321
trans-1,2-Dichloroethene|C06791	94.94605544	-1	[M-H]-	KFUSEUYYWQURPO-OWOJBTEDSA-N	C2H2Cl2	C(=C/Cl)\Cl	Vinyl chlorides	153.7532857
trans-1,2-Dichloroethene|C06791	116.9280554	-1	[M+Na-2H]-	KFUSEUYYWQURPO-OWOJBTEDSA-N	C2H2Cl2	C(=C/Cl)\Cl	Vinyl chlorides	160.5057804
trans-1,2-Dichloroethene|C06791	140.9515554	-1	[M+HCOO]-	KFUSEUYYWQURPO-OWOJBTEDSA-N	C2H2Cl2	C(=C/Cl)\Cl	Vinyl chlorides	167.8954741
Vinyl chloride|C06793	60.9850278	-1	[M-H]-	BZHJMEDXRYGGRV-UHFFFAOYSA-N	C2H3Cl	C=CCl	Vinyl chlorides	173.0780413
Vinyl chloride|C06793	82.9670278	-1	[M+Na-2H]-	BZHJMEDXRYGGRV-UHFFFAOYSA-N	C2H3Cl	C=CCl	Vinyl chlorides	181.4037319
Vinyl chloride|C06793	106.9905278	-1	[M+HCOO]-	BZHJMEDXRYGGRV-UHFFFAOYSA-N	C2H3Cl	C=CCl	Vinyl chlorides	190.5019712
Granaticin|C06799	443.098347	-1	[M-H]-	ONQCWTVJMHJRFM-LHKCJDRRSA-N	C22H20O10	C[C@H]1C2=C(C3=C(C(=C2[C@H]4[C@@H](O1)CC(=O)O4)O)C(=O)C5=C(C3=O)[C@]6([C@H](O[C@@H]5C[C@H]6O)C)O)O	Hydroxyanthraquinones	205.7548077
Granaticin|C06799	465.080347	-1	[M+Na-2H]-	ONQCWTVJMHJRFM-LHKCJDRRSA-N	C22H20O10	C[C@H]1C2=C(C3=C(C(=C2[C@H]4[C@@H](O1)CC(=O)O4)O)C(=O)C5=C(C3=O)[C@]6([C@H](O[C@@H]5C[C@H]6O)C)O)O	Hydroxyanthraquinones	205.9243039
Granaticin|C06799	489.103847	-1	[M+HCOO]-	ONQCWTVJMHJRFM-LHKCJDRRSA-N	C22H20O10	C[C@H]1C2=C(C3=C(C(=C2[C@H]4[C@@H](O1)CC(=O)O4)O)C(=O)C5=C(C3=O)[C@]6([C@H](O[C@@H]5C[C@H]6O)C)O)O	Hydroxyanthraquinones	206.2697661
Aflatoxin B1|C06800	311.0560882	-1	[M-H]-	OQIQSTLJSLGHID-UHFFFAOYSA-N	C17H12O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1	Difurocoumarocyclopentenones	175.5064403
Aflatoxin B1|C06800	333.0380882	-1	[M+Na-2H]-	OQIQSTLJSLGHID-UHFFFAOYSA-N	C17H12O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1	Difurocoumarocyclopentenones	174.5863526
Aflatoxin B1|C06800	357.0615882	-1	[M+HCOO]-	OQIQSTLJSLGHID-UHFFFAOYSA-N	C17H12O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1	Difurocoumarocyclopentenones	173.711132
Tetracenomycin C|C06801	471.0932616	-1	[M-H]-	ULHJWHCSSAEMLW-UEVCKROQSA-N	C23H20O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)OC)C(=O)OC	Tetracenequinones	209.0000405
Tetracenomycin C|C06801	493.0752616	-1	[M+Na-2H]-	ULHJWHCSSAEMLW-UEVCKROQSA-N	C23H20O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)OC)C(=O)OC	Tetracenequinones	209.7564914
Tetracenomycin C|C06801	517.0987616	-1	[M+HCOO]-	ULHJWHCSSAEMLW-UEVCKROQSA-N	C23H20O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)OC)C(=O)OC	Tetracenequinones	210.739773
Acarbose|C06802	644.2407139	-1	[M-H]-	XUFXOAAUWZOOIT-UGEKTDRHSA-N	C25H43NO18	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO	Aminocyclitol glycosides	230.2256638
Acarbose|C06802	666.2227139	-1	[M+Na-2H]-	XUFXOAAUWZOOIT-UGEKTDRHSA-N	C25H43NO18	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO	Aminocyclitol glycosides	231.6760706
Acarbose|C06802	690.2462139	-1	[M+HCOO]-	XUFXOAAUWZOOIT-UGEKTDRHSA-N	C25H43NO18	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO	Aminocyclitol glycosides	233.4215956
Acebutolol|C06803	335.1976076	-1	[M-H]-	GOEMGAFJFRBGGG-UHFFFAOYSA-N	C18H28N2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	Alkyl-phenylketones	181.9641104
Acebutolol|C06803	357.1796076	-1	[M+Na-2H]-	GOEMGAFJFRBGGG-UHFFFAOYSA-N	C18H28N2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	Alkyl-phenylketones	182.8592505
Acebutolol|C06803	381.2031076	-1	[M+HCOO]-	GOEMGAFJFRBGGG-UHFFFAOYSA-N	C18H28N2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	Alkyl-phenylketones	183.9745702
Acetaminophen|C06804	150.0560286	-1	[M-H]-	RZVAJINKPMORJF-UHFFFAOYSA-N	C8H9NO2	CC(=O)NC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	131.5556187
Acetaminophen|C06804	172.0380286	-1	[M+Na-2H]-	RZVAJINKPMORJF-UHFFFAOYSA-N	C8H9NO2	CC(=O)NC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	132.9777568
Acetaminophen|C06804	196.0615286	-1	[M+HCOO]-	RZVAJINKPMORJF-UHFFFAOYSA-N	C8H9NO2	CC(=O)NC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	134.5985124
Acetazolamide|C06805	220.9808321	-1	[M-H]-	BZKPWHYZMXOIDC-UHFFFAOYSA-N	C4H6N4O3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)N	Thiadiazole sulfonamides	138.7090278
Acetazolamide|C06805	242.9628321	-1	[M+Na-2H]-	BZKPWHYZMXOIDC-UHFFFAOYSA-N	C4H6N4O3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)N	Thiadiazole sulfonamides	139.6619995
Acetazolamide|C06805	266.9863321	-1	[M+HCOO]-	BZKPWHYZMXOIDC-UHFFFAOYSA-N	C4H6N4O3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)N	Thiadiazole sulfonamides	140.7751858
Acetohexamide|C06806	323.1070783	-1	[M-H]-	VGZSUPCWNCWDAN-UHFFFAOYSA-N	C15H20N2O4S	CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2	Alkyl-phenylketones	173.4854802
Acetohexamide|C06806	345.0890783	-1	[M+Na-2H]-	VGZSUPCWNCWDAN-UHFFFAOYSA-N	C15H20N2O4S	CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2	Alkyl-phenylketones	173.6687788
Acetohexamide|C06806	369.1125783	-1	[M+HCOO]-	VGZSUPCWNCWDAN-UHFFFAOYSA-N	C15H20N2O4S	CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2	Alkyl-phenylketones	173.9973174
Acetophenazine|C06807	410.1907484	-1	[M-H]-	WNTYBHLDCKXEOT-UHFFFAOYSA-N	C23H29N3O2S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO	Phenothiazines	194.9562542
Acetophenazine|C06807	432.1727484	-1	[M+Na-2H]-	WNTYBHLDCKXEOT-UHFFFAOYSA-N	C23H29N3O2S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO	Phenothiazines	195.3207482
Acetophenazine|C06807	456.1962484	-1	[M+HCOO]-	WNTYBHLDCKXEOT-UHFFFAOYSA-N	C23H29N3O2S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO	Phenothiazines	195.8679668
Acetohydroxamic acid|C06808	74.02472844	-1	[M-H]-	RRUDCFGSUDOHDG-UHFFFAOYSA-N	C2H5NO2	CC(=O)NO	Acetohydroxamic acids	127.5424298
Acetohydroxamic acid|C06808	96.00672844	-1	[M+Na-2H]-	RRUDCFGSUDOHDG-UHFFFAOYSA-N	C2H5NO2	CC(=O)NO	Acetohydroxamic acids	133.1629858
Acetohydroxamic acid|C06808	120.0302284	-1	[M+HCOO]-	RRUDCFGSUDOHDG-UHFFFAOYSA-N	C2H5NO2	CC(=O)NO	Acetohydroxamic acids	139.3264575
Acetylcysteine|C06809	162.0230142	-1	[M-H]-	PWKSKIMOESPYIA-BYPYZUCNSA-N	C5H9NO3S	CC(=O)N[C@@H](CS)C(=O)O	N-acyl-L-alpha-amino acids	132.1170243
Acetylcysteine|C06809	184.0050142	-1	[M+Na-2H]-	PWKSKIMOESPYIA-BYPYZUCNSA-N	C5H9NO3S	CC(=O)N[C@@H](CS)C(=O)O	N-acyl-L-alpha-amino acids	134.5285617
Acetylcysteine|C06809	208.0285142	-1	[M+HCOO]-	PWKSKIMOESPYIA-BYPYZUCNSA-N	C5H9NO3S	CC(=O)N[C@@H](CS)C(=O)O	N-acyl-L-alpha-amino acids	137.2211433
Aciclovir|C06810	224.0788893	-1	[M-H]-	MKUXAQIIEYXACX-UHFFFAOYSA-N	C8H11N5O3	C1=NC2=C(N1COCCO)NC(=NC2=O)N	Hypoxanthines	149.1764798
Aciclovir|C06810	246.0608893	-1	[M+Na-2H]-	MKUXAQIIEYXACX-UHFFFAOYSA-N	C8H11N5O3	C1=NC2=C(N1COCCO)NC(=NC2=O)N	Hypoxanthines	149.2621033
Aciclovir|C06810	270.0843893	-1	[M+HCOO]-	MKUXAQIIEYXACX-UHFFFAOYSA-N	C8H11N5O3	C1=NC2=C(N1COCCO)NC(=NC2=O)N	Hypoxanthines	149.4447286
Lincomycin|C06812	405.2064581	-1	[M-H]-	OJMMVQQUTAEWLP-KIDUDLJLSA-N	C18H34N2O6S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O	Proline and derivatives	193.6773263
Lincomycin|C06812	427.1884581	-1	[M+Na-2H]-	OJMMVQQUTAEWLP-KIDUDLJLSA-N	C18H34N2O6S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O	Proline and derivatives	194.7428715
Lincomycin|C06812	451.2119581	-1	[M+HCOO]-	OJMMVQQUTAEWLP-KIDUDLJLSA-N	C18H34N2O6S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O	Proline and derivatives	196.0566996
Nitrobenzene|C06813	122.0247284	-1	[M-H]-	LQNUZADURLCDLV-UHFFFAOYSA-N	C6H5NO2	C1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	117.2903408
Nitrobenzene|C06813	144.0067284	-1	[M+Na-2H]-	LQNUZADURLCDLV-UHFFFAOYSA-N	C6H5NO2	C1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	119.1904964
Nitrobenzene|C06813	168.0302284	-1	[M+HCOO]-	LQNUZADURLCDLV-UHFFFAOYSA-N	C6H5NO2	C1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	121.3184948
Alprazolam|C06817	307.0755742	-1	[M-H]-	VREFGVBLTWBCJP-UHFFFAOYSA-N	C17H13ClN4	CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4	1,2,4-triazolo[4,3-a][1,4]benzodiazepines	173.0518558
Alprazolam|C06817	329.0575742	-1	[M+Na-2H]-	VREFGVBLTWBCJP-UHFFFAOYSA-N	C17H13ClN4	CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4	1,2,4-triazolo[4,3-a][1,4]benzodiazepines	172.1239651
Alprazolam|C06817	353.0810742	-1	[M+HCOO]-	VREFGVBLTWBCJP-UHFFFAOYSA-N	C17H13ClN4	CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4	1,2,4-triazolo[4,3-a][1,4]benzodiazepines	171.239404
Amantadine|C06818	150.1287997	-1	[M-H]-	DKNWSYNQZKUICI-UHFFFAOYSA-N	C10H17N	C1C2CC3CC1CC(C2)(C3)N	Monoalkylamines	136.2653845
Amantadine|C06818	172.1107997	-1	[M+Na-2H]-	DKNWSYNQZKUICI-UHFFFAOYSA-N	C10H17N	C1C2CC3CC1CC(C2)(C3)N	Monoalkylamines	137.0051721
Amantadine|C06818	196.1342997	-1	[M+HCOO]-	DKNWSYNQZKUICI-UHFFFAOYSA-N	C10H17N	C1C2CC3CC1CC(C2)(C3)N	Monoalkylamines	137.8891819
Amifostine|C06819	213.0468001	-1	[M-H]-	JKOQGQFVAUAYPM-UHFFFAOYSA-N	C5H15N2O3PS	C(CN)CNCCSP(=O)(O)O	Organothiophosphorus compounds	144.6793625
Amifostine|C06819	235.0288001	-1	[M+Na-2H]-	JKOQGQFVAUAYPM-UHFFFAOYSA-N	C5H15N2O3PS	C(CN)CNCCSP(=O)(O)O	Organothiophosphorus compounds	146.5085274
Amifostine|C06819	259.0523001	-1	[M+HCOO]-	JKOQGQFVAUAYPM-UHFFFAOYSA-N	C5H15N2O3PS	C(CN)CNCCSP(=O)(O)O	Organothiophosphorus compounds	148.5849529
Amikacin|C06820	584.2784368	-1	[M-H]-	LKCWBDHBTVXHDL-RMDFUYIESA-N	C22H43N5O13	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N	4,6-disubstituted 2-deoxystreptamines	204.1349255
Amikacin|C06820	606.2604368	-1	[M+Na-2H]-	LKCWBDHBTVXHDL-RMDFUYIESA-N	C22H43N5O13	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N	4,6-disubstituted 2-deoxystreptamines	204.2418501
Amikacin|C06820	630.2839368	-1	[M+HCOO]-	LKCWBDHBTVXHDL-RMDFUYIESA-N	C22H43N5O13	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N	4,6-disubstituted 2-deoxystreptamines	204.5398124
Amiloride|C06821	228.0405856	-1	[M-H]-	XSDQTOBWRPYKKA-UHFFFAOYSA-N	C6H8ClN7O	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	Aminopyrazines	144.4164415
Amiloride|C06821	250.0225856	-1	[M+Na-2H]-	XSDQTOBWRPYKKA-UHFFFAOYSA-N	C6H8ClN7O	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	Aminopyrazines	144.9740374
Amiloride|C06821	274.0460856	-1	[M+HCOO]-	XSDQTOBWRPYKKA-UHFFFAOYSA-N	C6H8ClN7O	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	Aminopyrazines	145.6657107
Amiodarone|C06823	644.01639	-1	[M-H]-	IYIKLHRQXLHMJQ-UHFFFAOYSA-N	C25H29I2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I	Aryl-phenylketones	224.5109821
Amiodarone|C06823	665.99839	-1	[M+Na-2H]-	IYIKLHRQXLHMJQ-UHFFFAOYSA-N	C25H29I2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I	Aryl-phenylketones	226.7313543
Amiodarone|C06823	690.02189	-1	[M+HCOO]-	IYIKLHRQXLHMJQ-UHFFFAOYSA-N	C25H29I2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I	Aryl-phenylketones	229.3041696
Amitriptyline|C06824	276.1757499	-1	[M-H]-	KRMDCWKBEZIMAB-UHFFFAOYSA-N	C20H23N	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	176.3268766
Amitriptyline|C06824	298.1577499	-1	[M+Na-2H]-	KRMDCWKBEZIMAB-UHFFFAOYSA-N	C20H23N	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	176.0055069
Amitriptyline|C06824	322.1812499	-1	[M+HCOO]-	KRMDCWKBEZIMAB-UHFFFAOYSA-N	C20H23N	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	175.7816867
Amlodipine|C06825	407.1378998	-1	[M-H]-	HTIQEAQVCYTUBX-UHFFFAOYSA-N	C20H25ClN2O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	Dihydropyridinecarboxylic acids and derivatives	195.8161683
Amlodipine|C06825	429.1198998	-1	[M+Na-2H]-	HTIQEAQVCYTUBX-UHFFFAOYSA-N	C20H25ClN2O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	Dihydropyridinecarboxylic acids and derivatives	196.5049573
Amlodipine|C06825	453.1433998	-1	[M+HCOO]-	HTIQEAQVCYTUBX-UHFFFAOYSA-N	C20H25ClN2O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	Dihydropyridinecarboxylic acids and derivatives	197.4022154
Amoxicillin|C06827	364.0972419	-1	[M-H]-	LSQZJLSUYDQPKJ-NJBDSQKTSA-N	C16H19N3O5S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C	Penicillins	181.7694467
Amoxicillin|C06827	386.0792419	-1	[M+Na-2H]-	LSQZJLSUYDQPKJ-NJBDSQKTSA-N	C16H19N3O5S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C	Penicillins	181.8518428
Amoxicillin|C06827	410.1027419	-1	[M+HCOO]-	LSQZJLSUYDQPKJ-NJBDSQKTSA-N	C16H19N3O5S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C	Penicillins	182.0772543
Anisotropine methylbromide|C06830	360.1543416	-1	[M-H]-	QSFKGMJOKUZAJM-JXMYBXCISA-M	C17H32BrNO2	CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]	Tropane alkaloids	187.000245
Anisotropine methylbromide|C06830	382.1363416	-1	[M+Na-2H]-	QSFKGMJOKUZAJM-JXMYBXCISA-M	C17H32BrNO2	CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]	Tropane alkaloids	188.4575022
Anisotropine methylbromide|C06830	406.1598416	-1	[M+HCOO]-	QSFKGMJOKUZAJM-JXMYBXCISA-M	C17H32BrNO2	CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]	Tropane alkaloids	190.1436474
Dithranol|C06831	225.0556943	-1	[M-H]-	NUZWLKWWNNJHPT-UHFFFAOYSA-N	C14H10O3	C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O	Anthracenes	151.0018391
Dithranol|C06831	247.0376943	-1	[M+Na-2H]-	NUZWLKWWNNJHPT-UHFFFAOYSA-N	C14H10O3	C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O	Anthracenes	150.3399743
Dithranol|C06831	271.0611943	-1	[M+HCOO]-	NUZWLKWWNNJHPT-UHFFFAOYSA-N	C14H10O3	C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O	Anthracenes	149.719259
Astemizole|C06832	457.2408901	-1	[M-H]-	GXDALQBWZGODGZ-UHFFFAOYSA-N	C28H31FN4O	COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F	Benzimidazoles	205.651307
Astemizole|C06832	479.2228901	-1	[M+Na-2H]-	GXDALQBWZGODGZ-UHFFFAOYSA-N	C28H31FN4O	COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F	Benzimidazoles	205.8823148
Astemizole|C06832	503.2463901	-1	[M+HCOO]-	GXDALQBWZGODGZ-UHFFFAOYSA-N	C28H31FN4O	COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F	Benzimidazoles	206.2935119
Atorvastatin|C06834	557.2457007	-1	[M-H]-	XUKUURHRXDUEBC-KAYWLYCHSA-N	C33H35FN2O5	CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	Diphenylpyrroles	226.8927637
Atorvastatin|C06834	579.2277007	-1	[M+Na-2H]-	XUKUURHRXDUEBC-KAYWLYCHSA-N	C33H35FN2O5	CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	Diphenylpyrroles	228.5138691
Atorvastatin|C06834	603.2512007	-1	[M+HCOO]-	XUKUURHRXDUEBC-KAYWLYCHSA-N	C33H35FN2O5	CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	Diphenylpyrroles	230.4447423
Atovaquone|C06835	365.0949723	-1	[M-H]-	BSJMWHQBCZFXBR-UHFFFAOYSA-N	C22H19ClO3	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	Naphthoquinones	190.3060418
Atovaquone|C06835	387.0769723	-1	[M+Na-2H]-	BSJMWHQBCZFXBR-UHFFFAOYSA-N	C22H19ClO3	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	Naphthoquinones	190.1283614
Atovaquone|C06835	411.1004723	-1	[M+HCOO]-	BSJMWHQBCZFXBR-UHFFFAOYSA-N	C22H19ClO3	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	Naphthoquinones	190.0910211
Azathioprine|C06837	276.0308935	-1	[M-H]-	LMEKQMALGUDUQG-UHFFFAOYSA-N	C9H7N7O2S	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	Diarylthioethers	156.2404881
Azathioprine|C06837	298.0128935	-1	[M+Na-2H]-	LMEKQMALGUDUQG-UHFFFAOYSA-N	C9H7N7O2S	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	Diarylthioethers	155.6489309
Azathioprine|C06837	322.0363935	-1	[M+HCOO]-	LMEKQMALGUDUQG-UHFFFAOYSA-N	C9H7N7O2S	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	Diarylthioethers	155.1019609
Azithromycin|C06838	747.5012263	-1	[M-H]-	MQTOSJVFKKJCRP-OHJWJPDZSA-N	C38H72N2O12	CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	Aminoglycosides	253.827224
Azithromycin|C06838	769.4832263	-1	[M+Na-2H]-	MQTOSJVFKKJCRP-OHJWJPDZSA-N	C38H72N2O12	CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	Aminoglycosides	259.2503829
Azithromycin|C06838	793.5067263	-1	[M+HCOO]-	MQTOSJVFKKJCRP-OHJWJPDZSA-N	C38H72N2O12	CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	Aminoglycosides	265.2724477
Azlocillin|C06839	460.1296046	-1	[M-H]-	JTWOMNBEOCYFNV-NFFDBFGFSA-N	C20H23N5O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C	Peptides	197.7713472
Azlocillin|C06839	482.1116046	-1	[M+Na-2H]-	JTWOMNBEOCYFNV-NFFDBFGFSA-N	C20H23N5O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C	Peptides	198.256079
Azlocillin|C06839	506.1351046	-1	[M+HCOO]-	JTWOMNBEOCYFNV-NFFDBFGFSA-N	C20H23N5O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C	Peptides	198.9320454
Aztreonam|C06840	434.0445546	-1	[M-H]-	WZPBZJONDBGPKJ-VEHQQRBSSA-N	C13H17N5O8S2	C[C@H]1[C@@H](C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N\OC(C)(C)C(=O)O)/C2=CSC(=N2)[NH3+]	Monobactams	188.2317579
Aztreonam|C06840	456.0265546	-1	[M+Na-2H]-	WZPBZJONDBGPKJ-VEHQQRBSSA-N	C13H17N5O8S2	C[C@H]1[C@@H](C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N\OC(C)(C)C(=O)O)/C2=CSC(=N2)[NH3+]	Monobactams	188.3174877
Aztreonam|C06840	480.0500546	-1	[M+HCOO]-	WZPBZJONDBGPKJ-VEHQQRBSSA-N	C13H17N5O8S2	C[C@H]1[C@@H](C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N\OC(C)(C)C(=O)O)/C2=CSC(=N2)[NH3+]	Monobactams	188.5461294
Beclomethasone|C06842	407.1630519	-1	[M-H]-	NBMKJKDGKREAPL-DVTGEIKXSA-N	C22H29ClO5	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C	21-hydroxysteroids	199.405199
Beclomethasone|C06842	429.1450519	-1	[M+Na-2H]-	NBMKJKDGKREAPL-DVTGEIKXSA-N	C22H29ClO5	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C	21-hydroxysteroids	200.1770231
Beclomethasone|C06842	453.1685519	-1	[M+HCOO]-	NBMKJKDGKREAPL-DVTGEIKXSA-N	C22H29ClO5	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C	21-hydroxysteroids	201.1750327
Benazepril|C06843	423.1925222	-1	[M-H]-	XPCFTKFZXHTYIP-PMACEKPBSA-N	C24H28N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O	Dipeptides	198.2964402
Benazepril|C06843	445.1745222	-1	[M+Na-2H]-	XPCFTKFZXHTYIP-PMACEKPBSA-N	C24H28N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O	Dipeptides	198.951457
Benazepril|C06843	469.1980222	-1	[M+HCOO]-	XPCFTKFZXHTYIP-PMACEKPBSA-N	C24H28N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O	Dipeptides	199.8186811
Benztropine|C06846	306.1863146	-1	[M-H]-	GIJXKZJWITVLHI-YOFSQIOKSA-N	C21H25NO	CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	182.5123507
Benztropine|C06846	328.1683146	-1	[M+Na-2H]-	GIJXKZJWITVLHI-YOFSQIOKSA-N	C21H25NO	CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	182.31588
Benztropine|C06846	352.1918146	-1	[M+HCOO]-	GIJXKZJWITVLHI-YOFSQIOKSA-N	C21H25NO	CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	182.2391736
Bepridil|C06847	365.259814	-1	[M-H]-	UIEATEWHFDRYRU-UHFFFAOYSA-N	C24H34N2O	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	Phenylbenzamines	192.9691164
Bepridil|C06847	387.241814	-1	[M+Na-2H]-	UIEATEWHFDRYRU-UHFFFAOYSA-N	C24H34N2O	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	Phenylbenzamines	193.2936577
Bepridil|C06847	411.265314	-1	[M+HCOO]-	UIEATEWHFDRYRU-UHFFFAOYSA-N	C24H34N2O	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	Phenylbenzamines	193.7913924
Betamethasone|C06848	391.1926025	-1	[M-H]-	UREBDLICKHMUKA-DVTGEIKXSA-N	C22H29FO5	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C	21-hydroxysteroids	196.9334891
Betamethasone|C06848	413.1746025	-1	[M+Na-2H]-	UREBDLICKHMUKA-DVTGEIKXSA-N	C22H29FO5	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C	21-hydroxysteroids	197.5116988
Betamethasone|C06848	437.1981025	-1	[M+HCOO]-	UREBDLICKHMUKA-DVTGEIKXSA-N	C22H29FO5	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C	21-hydroxysteroids	198.2984459
Betaxolol|C06849	306.207444	-1	[M-H]-	NWIUTZDMDHAVTP-UHFFFAOYSA-N	C18H29NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	Tyrosols and derivatives	177.4166208
Betaxolol|C06849	328.189444	-1	[M+Na-2H]-	NWIUTZDMDHAVTP-UHFFFAOYSA-N	C18H29NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	Tyrosols and derivatives	178.0871151
Betaxolol|C06849	352.212944	-1	[M+HCOO]-	NWIUTZDMDHAVTP-UHFFFAOYSA-N	C18H29NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	Tyrosols and derivatives	178.9554505
Bethanechol|C06850	160.1217029	-1	[M-H]-	NZUPCNDJBJXXRF-UHFFFAOYSA-O	C7H17N2O2	CC(C[N+](C)(C)C)OC(=O)N	Tetraalkylammonium salts	146.192122
Bethanechol|C06850	182.1037029	-1	[M+Na-2H]-	NZUPCNDJBJXXRF-UHFFFAOYSA-O	C7H17N2O2	CC(C[N+](C)(C)C)OC(=O)N	Tetraalkylammonium salts	148.077727
Bethanechol|C06850	206.1272029	-1	[M+HCOO]-	NZUPCNDJBJXXRF-UHFFFAOYSA-O	C7H17N2O2	CC(C[N+](C)(C)C)OC(=O)N	Tetraalkylammonium salts	150.1921904
Bisoprolol|C06852	324.2180087	-1	[M-H]-	VHYCDWMUTMEGQY-UHFFFAOYSA-N	C18H31NO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	Benzylethers	180.2221063
Bisoprolol|C06852	346.2000087	-1	[M+Na-2H]-	VHYCDWMUTMEGQY-UHFFFAOYSA-N	C18H31NO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	Benzylethers	181.3372321
Bisoprolol|C06852	370.2235087	-1	[M+HCOO]-	VHYCDWMUTMEGQY-UHFFFAOYSA-N	C18H31NO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	Benzylethers	182.6918406
Bitolterol|C06853	460.2129233	-1	[M-H]-	FZGVEKPRDOIXJY-UHFFFAOYSA-N	C28H31NO5	CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C	Depsides and depsidones	211.8315619
Bitolterol|C06853	482.1949233	-1	[M+Na-2H]-	FZGVEKPRDOIXJY-UHFFFAOYSA-N	C28H31NO5	CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C	Depsides and depsidones	212.0019554
Bitolterol|C06853	506.2184233	-1	[M+HCOO]-	FZGVEKPRDOIXJY-UHFFFAOYSA-N	C28H31NO5	CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C	Depsides and depsidones	212.3458154
Bretylium|C06855	241.0471368	-1	[M-H]-	AAQOQKQBGPPFNS-UHFFFAOYSA-N	C11H17BrN	CC[N+](C)(C)CC1=CC=CC=C1Br	Phenylmethylamines	159.2267012
Bretylium|C06855	263.0291368	-1	[M+Na-2H]-	AAQOQKQBGPPFNS-UHFFFAOYSA-N	C11H17BrN	CC[N+](C)(C)CC1=CC=CC=C1Br	Phenylmethylamines	160.6182291
Bretylium|C06855	287.0526368	-1	[M+HCOO]-	AAQOQKQBGPPFNS-UHFFFAOYSA-N	C11H17BrN	CC[N+](C)(C)CC1=CC=CC=C1Br	Phenylmethylamines	162.2063015
Bromocriptine|C06856	652.2139818	-1	[M-H]-	OZVBMTJYIDMWIL-AYFBDAFISA-N	C32H40BrN5O5	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O	Lysergamides	226.2615931
Bromocriptine|C06856	674.1959818	-1	[M+Na-2H]-	OZVBMTJYIDMWIL-AYFBDAFISA-N	C32H40BrN5O5	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O	Lysergamides	228.9919174
Bromocriptine|C06856	698.2194818	-1	[M+HCOO]-	OZVBMTJYIDMWIL-AYFBDAFISA-N	C32H40BrN5O5	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O	Lysergamides	232.1096263
Brompheniramine|C06857	317.0658609	-1	[M-H]-	ZDIGNSYAACHWNL-UHFFFAOYSA-N	C16H19BrN2	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	Pheniramines	171.1899563
Brompheniramine|C06857	339.0478609	-1	[M+Na-2H]-	ZDIGNSYAACHWNL-UHFFFAOYSA-N	C16H19BrN2	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	Pheniramines	171.5388402
Brompheniramine|C06857	363.0713609	-1	[M+HCOO]-	ZDIGNSYAACHWNL-UHFFFAOYSA-N	C16H19BrN2	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	Pheniramines	172.0481669
Bupropion|C06860	238.100392	-1	[M-H]-	SNPPWIUOZRMYNY-UHFFFAOYSA-N	C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	Alkyl-phenylketones	156.9472878
Bupropion|C06860	260.082392	-1	[M+Na-2H]-	SNPPWIUOZRMYNY-UHFFFAOYSA-N	C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	Alkyl-phenylketones	157.5973656
Bupropion|C06860	284.105892	-1	[M+HCOO]-	SNPPWIUOZRMYNY-UHFFFAOYSA-N	C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	Alkyl-phenylketones	158.4126726
Buspirone|C06861	384.2404755	-1	[M-H]-	QWCRAEMEVRGPNT-UHFFFAOYSA-N	C21H31N5O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4	N-arylpiperazines	188.853864
Buspirone|C06861	406.2224755	-1	[M+Na-2H]-	QWCRAEMEVRGPNT-UHFFFAOYSA-N	C21H31N5O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4	N-arylpiperazines	189.3326692
Buspirone|C06861	430.2459755	-1	[M+HCOO]-	QWCRAEMEVRGPNT-UHFFFAOYSA-N	C21H31N5O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4	N-arylpiperazines	190.0024926
Busulfan|C06862	245.0158803	-1	[M-H]-	COVZYZSDYWQREU-UHFFFAOYSA-N	C6H14O6S2	CS(=O)(=O)OCCCCOS(=O)(=O)C	Organosulfonic acid esters	148.4127378
Busulfan|C06862	266.9978803	-1	[M+Na-2H]-	COVZYZSDYWQREU-UHFFFAOYSA-N	C6H14O6S2	CS(=O)(=O)OCCCCOS(=O)(=O)C	Organosulfonic acid esters	149.7592806
Busulfan|C06862	291.0213803	-1	[M+HCOO]-	COVZYZSDYWQREU-UHFFFAOYSA-N	C6H14O6S2	CS(=O)(=O)OCCCCOS(=O)(=O)C	Organosulfonic acid esters	151.3177674
Butorphanol|C06863	326.2125294	-1	[M-H]-	IFKLAQQSCNILHL-QHAWAJNXSA-N	C21H29NO2	C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	Phenanthrenes and derivatives	183.412572
Butorphanol|C06863	348.1945294	-1	[M+Na-2H]-	IFKLAQQSCNILHL-QHAWAJNXSA-N	C21H29NO2	C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	Phenanthrenes and derivatives	183.3688644
Butorphanol|C06863	372.2180294	-1	[M+HCOO]-	IFKLAQQSCNILHL-QHAWAJNXSA-N	C21H29NO2	C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	Phenanthrenes and derivatives	183.4635242
Capsaicin|C06866	304.1917939	-1	[M-H]-	YKPUWZUDDOIDPM-SOFGYWHQSA-N	C18H27NO3	CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	Methoxyphenols	178.4004496
Capsaicin|C06866	326.1737939	-1	[M+Na-2H]-	YKPUWZUDDOIDPM-SOFGYWHQSA-N	C18H27NO3	CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	Methoxyphenols	179.194298
Capsaicin|C06866	350.1972939	-1	[M+HCOO]-	YKPUWZUDDOIDPM-SOFGYWHQSA-N	C18H27NO3	CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	Methoxyphenols	180.2015232
Captopril|C06867	216.0699645	-1	[M-H]-	FAKRSMQSSFJEIM-RQJHMYQMSA-N	C9H15NO3S	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	N-acyl-alpha amino acids	147.9327357
Captopril|C06867	238.0519645	-1	[M+Na-2H]-	FAKRSMQSSFJEIM-RQJHMYQMSA-N	C9H15NO3S	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	N-acyl-alpha amino acids	148.8795502
Captopril|C06867	262.0754645	-1	[M+HCOO]-	FAKRSMQSSFJEIM-RQJHMYQMSA-N	C9H15NO3S	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	N-acyl-alpha amino acids	150.0033886
Carbamazepine|C06868	235.0876631	-1	[M-H]-	FFGPTBGBLSHEPO-UHFFFAOYSA-N	C15H12N2O	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N	Dibenzazepines	156.1087318
Carbamazepine|C06868	257.0696631	-1	[M+Na-2H]-	FFGPTBGBLSHEPO-UHFFFAOYSA-N	C15H12N2O	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N	Dibenzazepines	155.4522216
Carbamazepine|C06868	281.0931631	-1	[M+HCOO]-	FFGPTBGBLSHEPO-UHFFFAOYSA-N	C15H12N2O	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N	Dibenzazepines	154.8468126
Carbenicillin|C06869	377.0812574	-1	[M-H]-	FPPNZSSZRUTDAP-UWFZAAFLSA-N	C17H18N2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C	Dipeptides	183.4948668
Carbenicillin|C06869	399.0632574	-1	[M+Na-2H]-	FPPNZSSZRUTDAP-UWFZAAFLSA-N	C17H18N2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C	Dipeptides	183.4918111
Carbenicillin|C06869	423.0867574	-1	[M+HCOO]-	FPPNZSSZRUTDAP-UWFZAAFLSA-N	C17H18N2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C	Dipeptides	183.6244822
Carbidopa-levodopa|C06870	422.156865	-1	[M-H]-	IVTMXOXVAHXCHI-ZCMDIHMWSA-N	C19H25N3O8	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Phenylpropanoic acids	193.8524026
Carbidopa-levodopa|C06870	444.138865	-1	[M+Na-2H]-	IVTMXOXVAHXCHI-ZCMDIHMWSA-N	C19H25N3O8	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Phenylpropanoic acids	194.4346766
Carbidopa-levodopa|C06870	468.162365	-1	[M+HCOO]-	IVTMXOXVAHXCHI-ZCMDIHMWSA-N	C19H25N3O8	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Phenylpropanoic acids	195.212103
Carbinoxamine|C06871	289.1112911	-1	[M-H]-	OJFSXZCBGQGRNV-UHFFFAOYSA-N	C16H19ClN2O	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Benzylethers	170.9162295
Carbinoxamine|C06871	311.0932911	-1	[M+Na-2H]-	OJFSXZCBGQGRNV-UHFFFAOYSA-N	C16H19ClN2O	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Benzylethers	170.9428679
Carbinoxamine|C06871	335.1167911	-1	[M+HCOO]-	OJFSXZCBGQGRNV-UHFFFAOYSA-N	C16H19ClN2O	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Benzylethers	171.1009669
Carboprost|C06872	367.2489745	-1	[M-H]-	DLJKPYFALUEJCK-IIELGFQLSA-N	C21H36O5	CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O	Prostaglandins and related compounds	195.2120104
Carboprost|C06872	389.2309745	-1	[M+Na-2H]-	DLJKPYFALUEJCK-IIELGFQLSA-N	C21H36O5	CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O	Prostaglandins and related compounds	196.8724035
Carboprost|C06872	413.2544745	-1	[M+HCOO]-	DLJKPYFALUEJCK-IIELGFQLSA-N	C21H36O5	CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O	Prostaglandins and related compounds	198.8543792
Carmustine|C06873	211.999882	-1	[M-H]-	DLGOEMSEDOSKAD-UHFFFAOYSA-N	C5H9Cl2N3O2	C(CCl)NC(=O)N(CCCl)N=O	Nitrosoureas	141.1372896
Carmustine|C06873	233.981882	-1	[M+Na-2H]-	DLGOEMSEDOSKAD-UHFFFAOYSA-N	C5H9Cl2N3O2	C(CCl)NC(=O)N(CCCl)N=O	Nitrosoureas	142.8868766
Carmustine|C06873	258.005382	-1	[M+HCOO]-	DLGOEMSEDOSKAD-UHFFFAOYSA-N	C5H9Cl2N3O2	C(CCl)NC(=O)N(CCCl)N=O	Nitrosoureas	144.8683936
Carteolol|C06874	291.1713928	-1	[M-H]-	LWAFSWPYPHEXKX-UHFFFAOYSA-N	C16H24N2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O	Hydroquinolines	174.0296317
Carteolol|C06874	313.1533928	-1	[M+Na-2H]-	LWAFSWPYPHEXKX-UHFFFAOYSA-N	C16H24N2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O	Hydroquinolines	174.414413
Carteolol|C06874	337.1768928	-1	[M+HCOO]-	LWAFSWPYPHEXKX-UHFFFAOYSA-N	C16H24N2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O	Hydroquinolines	174.9634718
Carvedilol|C06875	405.1819575	-1	[M-H]-	OGHNVEJMJSYVRP-UHFFFAOYSA-N	C24H26N2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	Carbazoles	199.31171
Carvedilol|C06875	427.1639575	-1	[M+Na-2H]-	OGHNVEJMJSYVRP-UHFFFAOYSA-N	C24H26N2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	Carbazoles	199.3298338
Carvedilol|C06875	451.1874575	-1	[M+HCOO]-	OGHNVEJMJSYVRP-UHFFFAOYSA-N	C24H26N2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	Carbazoles	199.5049112
Nitrosobenzene|C06876	106.0298138	-1	[M-H]-	NLRKCXQQSUWLCH-UHFFFAOYSA-N	C6H5NO	C1=CC=C(C=C1)N=O	Benzene and substituted derivatives	116.0317049
Nitrosobenzene|C06876	128.0118138	-1	[M+Na-2H]-	NLRKCXQQSUWLCH-UHFFFAOYSA-N	C6H5NO	C1=CC=C(C=C1)N=O	Benzene and substituted derivatives	118.4463767
Nitrosobenzene|C06876	152.0353138	-1	[M+HCOO]-	NLRKCXQQSUWLCH-UHFFFAOYSA-N	C6H5NO	C1=CC=C(C=C1)N=O	Benzene and substituted derivatives	121.1326387
Cefaclor|C06877	366.0320547	-1	[M-H]-	QYIYFLOTGYLRGG-GPCCPHFNSA-N	C15H14ClN3O4S	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl	N-acyl-alpha amino acids and derivatives	177.3358874
Cefaclor|C06877	388.0140547	-1	[M+Na-2H]-	QYIYFLOTGYLRGG-GPCCPHFNSA-N	C15H14ClN3O4S	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl	N-acyl-alpha amino acids and derivatives	177.1966659
Cefaclor|C06877	412.0375547	-1	[M+HCOO]-	QYIYFLOTGYLRGG-GPCCPHFNSA-N	C15H14ClN3O4S	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl	N-acyl-alpha amino acids and derivatives	177.1755867
Cefadroxil|C06878	362.0815918	-1	[M-H]-	BOEGTKLJZSQCCD-UEKVPHQBSA-N	C16H17N3O5S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O	Cephalosporins	180.0430137
Cefadroxil|C06878	384.0635918	-1	[M+Na-2H]-	BOEGTKLJZSQCCD-UEKVPHQBSA-N	C16H17N3O5S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O	Cephalosporins	179.9688898
Cefadroxil|C06878	408.0870918	-1	[M+HCOO]-	BOEGTKLJZSQCCD-UEKVPHQBSA-N	C16H17N3O5S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O	Cephalosporins	180.0223319
Cefamandole|C06879	461.0707098	-1	[M-H]-	OLVCFLKTBJRLHI-AXAPSJFSSA-N	C18H18N6O5S2	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)O	Cephalosporins	193.0824726
Cefamandole|C06879	483.0527098	-1	[M+Na-2H]-	OLVCFLKTBJRLHI-AXAPSJFSSA-N	C18H18N6O5S2	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)O	Cephalosporins	193.4205057
Cefamandole|C06879	507.0762098	-1	[M+HCOO]-	OLVCFLKTBJRLHI-AXAPSJFSSA-N	C18H18N6O5S2	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)O	Cephalosporins	193.9356942
Cefazolin|C06880	453.022714	-1	[M-H]-	MLYYVTUWGNIJIB-BXKDBHETSA-N	C14H14N8O4S3	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O	Cephalosporins	185.1143758
Cefazolin|C06880	475.004714	-1	[M+Na-2H]-	MLYYVTUWGNIJIB-BXKDBHETSA-N	C14H14N8O4S3	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O	Cephalosporins	185.1864387
Cefazolin|C06880	499.028214	-1	[M+HCOO]-	MLYYVTUWGNIJIB-BXKDBHETSA-N	C14H14N8O4S3	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O	Cephalosporins	185.4039074
Cefixime|C06881	452.0339899	-1	[M-H]-	OKBVVJOGVLARMR-QSWIMTSFSA-N	C16H15N5O7S2	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporins	188.8841102
Cefixime|C06881	474.0159899	-1	[M+Na-2H]-	OKBVVJOGVLARMR-QSWIMTSFSA-N	C16H15N5O7S2	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporins	189.0248912
Cefixime|C06881	498.0394899	-1	[M+HCOO]-	OKBVVJOGVLARMR-QSWIMTSFSA-N	C16H15N5O7S2	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporins	189.3189917
Cefonicid|C06882	541.0275247	-1	[M-H]-	DYAIAHUQIPBDIP-AXAPSJFSSA-N	C18H18N6O8S3	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O	Cephalosporins	198.9468486
Cefonicid|C06882	563.0095247	-1	[M+Na-2H]-	DYAIAHUQIPBDIP-AXAPSJFSSA-N	C18H18N6O8S3	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O	Cephalosporins	199.7617672
Cefonicid|C06882	587.0330247	-1	[M+HCOO]-	DYAIAHUQIPBDIP-AXAPSJFSSA-N	C18H18N6O8S3	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O	Cephalosporins	200.7984366
Cefoperazone|C06883	644.135101	-1	[M-H]-	GCFBRXLSHGKWDP-XCGNWRKASA-N	C25H27N9O8S2	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	Peptides	215.7414069
Cefoperazone|C06883	666.117101	-1	[M+Na-2H]-	GCFBRXLSHGKWDP-XCGNWRKASA-N	C25H27N9O8S2	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	Peptides	217.8187292
Cefoperazone|C06883	690.140601	-1	[M+HCOO]-	GCFBRXLSHGKWDP-XCGNWRKASA-N	C25H27N9O8S2	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	Peptides	220.2225965
Ceforanide|C06884	518.0921736	-1	[M-H]-	SLAYUXIURFNXPG-CRAIPNDOSA-N	C20H21N7O6S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O	Cephalosporins	199.9223426
Ceforanide|C06884	540.0741736	-1	[M+Na-2H]-	SLAYUXIURFNXPG-CRAIPNDOSA-N	C20H21N7O6S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O	Cephalosporins	200.7941283
Ceforanide|C06884	564.0976736	-1	[M+HCOO]-	SLAYUXIURFNXPG-CRAIPNDOSA-N	C20H21N7O6S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O	Cephalosporins	201.8941367
Cefotaxime|C06885	454.04964	-1	[M-H]-	GPRBEKHLDVQUJE-QSWIMTSFSA-N	C16H17N5O7S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporin 3'-esters	190.3302941
Cefotaxime|C06885	476.03164	-1	[M+Na-2H]-	GPRBEKHLDVQUJE-QSWIMTSFSA-N	C16H17N5O7S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporin 3'-esters	190.652355
Cefotaxime|C06885	500.05514	-1	[M+HCOO]-	GPRBEKHLDVQUJE-QSWIMTSFSA-N	C16H17N5O7S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporin 3'-esters	191.1429966
Cefotetan|C06886	573.9948446	-1	[M-H]-	SRZNHPXWXCNNDU-RHBCBLIFSA-N	C17H17N7O8S4	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O	Cephamycins	198.4124302
Cefotetan|C06886	595.9768446	-1	[M+Na-2H]-	SRZNHPXWXCNNDU-RHBCBLIFSA-N	C17H17N7O8S4	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O	Cephamycins	199.3614745
Cefotetan|C06886	620.0003446	-1	[M+HCOO]-	SRZNHPXWXCNNDU-RHBCBLIFSA-N	C17H17N7O8S4	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O	Cephamycins	200.5367973
Cefoxitin|C06887	426.043492	-1	[M-H]-	WZOZEZRFJCJXNZ-ZBFHGGJFSA-N	C16H17N3O7S2	CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3	Cephalosporin 3'-carbamates	187.9892143
Cefoxitin|C06887	448.025492	-1	[M+Na-2H]-	WZOZEZRFJCJXNZ-ZBFHGGJFSA-N	C16H17N3O7S2	CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3	Cephalosporin 3'-carbamates	188.2224621
Cefoxitin|C06887	472.048992	-1	[M+HCOO]-	WZOZEZRFJCJXNZ-ZBFHGGJFSA-N	C16H17N3O7S2	CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3	Cephalosporin 3'-carbamates	188.6181291
Cefprozil|C06888	388.0972419	-1	[M-H]-	WDLWHQDACQUCJR-ZAMMOSSLSA-N	C18H19N3O5S	C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O	Cephalosporins	185.3186874
Cefprozil|C06888	410.0792419	-1	[M+Na-2H]-	WDLWHQDACQUCJR-ZAMMOSSLSA-N	C18H19N3O5S	C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O	Cephalosporins	185.4608563
Cefprozil|C06888	434.1027419	-1	[M+HCOO]-	WDLWHQDACQUCJR-ZAMMOSSLSA-N	C18H19N3O5S	C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O	Cephalosporins	185.7566023
Ceftazidime|C06889	545.0918392	-1	[M-H]-	ORFOPKXBNMVMKC-DWVKKRMSSA-N	C22H22N6O7S2	CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	Cephalosporins	203.0782219
Ceftazidime|C06889	567.0738392	-1	[M+Na-2H]-	ORFOPKXBNMVMKC-DWVKKRMSSA-N	C22H22N6O7S2	CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	Cephalosporins	203.9773139
Ceftazidime|C06889	591.0973392	-1	[M+HCOO]-	ORFOPKXBNMVMKC-DWVKKRMSSA-N	C22H22N6O7S2	CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	Cephalosporins	205.1053083
Ceftizoxime|C06890	382.0285106	-1	[M-H]-	NNULBSISHYWZJU-LLKWHZGFSA-N	C13H13N5O5S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O	Cephalosporins	176.8954727
Ceftizoxime|C06890	404.0105106	-1	[M+Na-2H]-	NNULBSISHYWZJU-LLKWHZGFSA-N	C13H13N5O5S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O	Cephalosporins	176.6930435
Ceftizoxime|C06890	428.0340106	-1	[M+HCOO]-	NNULBSISHYWZJU-LLKWHZGFSA-N	C13H13N5O5S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O	Cephalosporins	176.5999741
D-2,3-Diketo 4-deoxy-epi-inositol|C06891	159.0298734	-1	[M-H]-	YHPMNQOQULEBNK-CJPQEGFPSA-N	C6H8O5	C1=C(C(=O)[C@@H]([C@H]([C@@H]1O)O)O)O	Cyclohexenones	125.9074936
D-2,3-Diketo 4-deoxy-epi-inositol|C06891	181.0118734	-1	[M+Na-2H]-	YHPMNQOQULEBNK-CJPQEGFPSA-N	C6H8O5	C1=C(C(=O)[C@@H]([C@H]([C@@H]1O)O)O)O	Cyclohexenones	127.1983455
D-2,3-Diketo 4-deoxy-epi-inositol|C06891	205.0353734	-1	[M+HCOO]-	YHPMNQOQULEBNK-CJPQEGFPSA-N	C6H8O5	C1=C(C(=O)[C@@H]([C@H]([C@@H]1O)O)O)O	Cyclohexenones	128.6715035
2-Deoxy-5-keto-D-gluconic acid|C06892	177.0404381	-1	[M-H]-	UCYNJPYWOSFBAT-CVYQJGLWSA-N	C6H10O6	C([C@H]([C@@H](C(=O)CO)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	131.3841801
2-Deoxy-5-keto-D-gluconic acid|C06892	199.0224381	-1	[M+Na-2H]-	UCYNJPYWOSFBAT-CVYQJGLWSA-N	C6H10O6	C([C@H]([C@@H](C(=O)CO)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	132.7767184
2-Deoxy-5-keto-D-gluconic acid|C06892	223.0459381	-1	[M+HCOO]-	UCYNJPYWOSFBAT-CVYQJGLWSA-N	C6H10O6	C([C@H]([C@@H](C(=O)CO)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	134.3722883
2-Deoxy-5-keto-D-gluconic acid 6-phosphate|C06893	257.0067687	-1	[M-H]-	OLUPOJQIFXQXIT-CVYQJGLWSA-N	C6H11O9P	C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O	Glycerone phosphates	146.3655446
2-Deoxy-5-keto-D-gluconic acid 6-phosphate|C06893	278.9887687	-1	[M+Na-2H]-	OLUPOJQIFXQXIT-CVYQJGLWSA-N	C6H11O9P	C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O	Glycerone phosphates	146.962516
2-Deoxy-5-keto-D-gluconic acid 6-phosphate|C06893	303.0122687	-1	[M+HCOO]-	OLUPOJQIFXQXIT-CVYQJGLWSA-N	C6H11O9P	C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O	Glycerone phosphates	147.7102708
Cefuroxime|C06894	423.0615846	-1	[M-H]-	JFPVXVDWJQMJEE-IZRZKJBUSA-N	C16H16N4O8S	CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	Cephalosporin 3'-carbamates	188.7641566
Cefuroxime|C06894	445.0435846	-1	[M+Na-2H]-	JFPVXVDWJQMJEE-IZRZKJBUSA-N	C16H16N4O8S	CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	Cephalosporin 3'-carbamates	188.8652039
Cefuroxime|C06894	469.0670846	-1	[M+HCOO]-	JFPVXVDWJQMJEE-IZRZKJBUSA-N	C16H16N4O8S	CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	Cephalosporin 3'-carbamates	189.1169133
Cephalexin|C06895	346.0866772	-1	[M-H]-	ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	C16H17N3O4S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O	Cephalosporins	177.8220362
Cephalexin|C06895	368.0686772	-1	[M+Na-2H]-	ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	C16H17N3O4S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O	Cephalosporins	177.6911649
Cephalexin|C06895	392.0921772	-1	[M+HCOO]-	ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	C16H17N3O4S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O	Cephalosporins	177.6796003
Cephapirin|C06896	422.0485774	-1	[M-H]-	UQLLWWBDSUHNEB-CZUORRHYSA-N	C17H17N3O6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O	Cephalosporin 3'-esters	185.9660896
Cephapirin|C06896	444.0305774	-1	[M+Na-2H]-	UQLLWWBDSUHNEB-CZUORRHYSA-N	C17H17N3O6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O	Cephalosporin 3'-esters	186.2062409
Cephapirin|C06896	468.0540774	-1	[M+HCOO]-	UQLLWWBDSUHNEB-CZUORRHYSA-N	C17H17N3O6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O	Cephalosporin 3'-esters	186.6084245
Cephradine|C06897	348.1023272	-1	[M-H]-	RDLPVSKMFDYCOR-UEKVPHQBSA-N	C16H19N3O4S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O	Cephalosporins	178.5990931
Cephradine|C06897	370.0843272	-1	[M+Na-2H]-	RDLPVSKMFDYCOR-UEKVPHQBSA-N	C16H19N3O4S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O	Cephalosporins	178.5743539
Cephradine|C06897	394.1078272	-1	[M+HCOO]-	RDLPVSKMFDYCOR-UEKVPHQBSA-N	C16H19N3O4S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O	Cephalosporins	178.6799937
Chloral hydrate|C06899	162.9125624	-1	[M-H]-	RNFNDJAIBTYOQL-UHFFFAOYSA-N	C2H3Cl3O2	C(C(Cl)(Cl)Cl)(O)O	Chlorohydrins	134.8925718
Chloral hydrate|C06899	184.8945624	-1	[M+Na-2H]-	RNFNDJAIBTYOQL-UHFFFAOYSA-N	C2H3Cl3O2	C(C(Cl)(Cl)Cl)(O)O	Chlorohydrins	138.915369
Chloral hydrate|C06899	208.9180624	-1	[M+HCOO]-	RNFNDJAIBTYOQL-UHFFFAOYSA-N	C2H3Cl3O2	C(C(Cl)(Cl)Cl)(O)O	Chlorohydrins	143.3449196
Chlorambucil|C06900	302.0719844	-1	[M-H]-	JCKYGMPEJWAADB-UHFFFAOYSA-N	C14H19Cl2NO2	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	Nitrogen mustard compounds	169.1529736
Chlorambucil|C06900	324.0539844	-1	[M+Na-2H]-	JCKYGMPEJWAADB-UHFFFAOYSA-N	C14H19Cl2NO2	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	Nitrogen mustard compounds	169.6288863
Chlorambucil|C06900	348.0774844	-1	[M+HCOO]-	JCKYGMPEJWAADB-UHFFFAOYSA-N	C14H19Cl2NO2	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	Nitrogen mustard compounds	170.2731581
Chlorhexidine|C06902	503.1958966	-1	[M-H]-	GHXZTYHSJHQHIJ-UHFFFAOYSA-N	C22H30Cl2N10	C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl	Chlorobenzenes	207.7902447
Chlorhexidine|C06902	525.1778966	-1	[M+Na-2H]-	GHXZTYHSJHQHIJ-UHFFFAOYSA-N	C22H30Cl2N10	C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl	Chlorobenzenes	209.7091807
Chlorhexidine|C06902	549.2013966	-1	[M+HCOO]-	GHXZTYHSJHQHIJ-UHFFFAOYSA-N	C22H30Cl2N10	C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl	Chlorobenzenes	211.9525825
Chlorpheniramine|C06905	273.1163764	-1	[M-H]-	SOYKEARSMXGVTM-UHFFFAOYSA-N	C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Pheniramines	168.092454
Chlorpheniramine|C06905	295.0983764	-1	[M+Na-2H]-	SOYKEARSMXGVTM-UHFFFAOYSA-N	C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Pheniramines	168.1509955
Chlorpheniramine|C06905	319.1218764	-1	[M+HCOO]-	SOYKEARSMXGVTM-UHFFFAOYSA-N	C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Pheniramines	168.3396848
Chlorpromazine|C06906	317.0884474	-1	[M-H]-	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	C17H19ClN2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Phenothiazines	170.8744136
Chlorpromazine|C06906	339.0704474	-1	[M+Na-2H]-	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	C17H19ClN2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Phenothiazines	170.2386513
Chlorpromazine|C06906	363.0939474	-1	[M+HCOO]-	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	C17H19ClN2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Phenothiazines	169.6647475
Cidofovir|C06909	278.0547219	-1	[M-H]-	VWFCHDSQECPREK-UHFFFAOYSA-N	C8H14N3O6P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	Pyrimidones	155.9864238
Cidofovir|C06909	300.0367219	-1	[M+Na-2H]-	VWFCHDSQECPREK-UHFFFAOYSA-N	C8H14N3O6P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	Pyrimidones	156.3130956
Cidofovir|C06909	324.0602219	-1	[M+HCOO]-	VWFCHDSQECPREK-UHFFFAOYSA-N	C8H14N3O6P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	Pyrimidones	156.77003
Cisapride|C06910	464.1757625	-1	[M-H]-	DCSUBABJRXZOMT-UHFFFAOYSA-N	C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	Aminobenzamides	202.6823622
Cisapride|C06910	486.1577625	-1	[M+Na-2H]-	DCSUBABJRXZOMT-UHFFFAOYSA-N	C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	Aminobenzamides	203.7596747
Cisapride|C06910	510.1812625	-1	[M+HCOO]-	DCSUBABJRXZOMT-UHFFFAOYSA-N	C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	Aminobenzamides	205.0842675
Cisplatin|C06911	297.9482947	-1	[M-H]-	LXZZYRPGZAFOLE-UHFFFAOYSA-L	Cl2H6N2Pt	N.N.Cl[Pt]Cl	NA	265.7402511
Cisplatin|C06911	319.9302947	-1	[M+Na-2H]-	LXZZYRPGZAFOLE-UHFFFAOYSA-L	Cl2H6N2Pt	N.N.Cl[Pt]Cl	NA	274.0889629
Cisplatin|C06911	343.9537947	-1	[M+HCOO]-	LXZZYRPGZAFOLE-UHFFFAOYSA-L	Cl2H6N2Pt	N.N.Cl[Pt]Cl	NA	283.1753148
Clarithromycin|C06912	746.4695918	-1	[M-H]-	AGOYDEPGAOXOCK-KCBOHYOISA-N	C38H69NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O	Aminoglycosides	257.2788634
Clarithromycin|C06912	768.4515918	-1	[M+Na-2H]-	AGOYDEPGAOXOCK-KCBOHYOISA-N	C38H69NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O	Aminoglycosides	263.0672182
Clarithromycin|C06912	792.4750918	-1	[M+HCOO]-	AGOYDEPGAOXOCK-KCBOHYOISA-N	C38H69NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O	Aminoglycosides	269.4939711
Clemastine|C06913	342.1629923	-1	[M-H]-	YNNUSGIPVFPVBX-VQCQRNETSA-N	C21H26ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C	Diphenylmethanes	188.0424601
Clemastine|C06913	364.1449923	-1	[M+Na-2H]-	YNNUSGIPVFPVBX-VQCQRNETSA-N	C21H26ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C	Diphenylmethanes	188.1736946
Clemastine|C06913	388.1684923	-1	[M+HCOO]-	YNNUSGIPVFPVBX-VQCQRNETSA-N	C21H26ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C	Diphenylmethanes	188.4598571
Clindamycin|C06914	423.1725711	-1	[M-H]-	KDLRVYVGXIQJDK-AWPVFWJPSA-N	C18H33ClN2O5S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl	Proline and derivatives	194.4942543
Clindamycin|C06914	445.1545711	-1	[M+Na-2H]-	KDLRVYVGXIQJDK-AWPVFWJPSA-N	C18H33ClN2O5S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl	Proline and derivatives	195.7913218
Clindamycin|C06914	469.1780711	-1	[M+HCOO]-	KDLRVYVGXIQJDK-AWPVFWJPSA-N	C18H33ClN2O5S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl	Proline and derivatives	197.3567358
Clofazimine|C06915	471.1148522	-1	[M-H]-	WDQPAMHFFCXSNU-UHFFFAOYSA-N	C27H22Cl2N4	CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl	Phenazines and derivatives	172.0870558
Clofazimine|C06915	493.0968522	-1	[M+Na-2H]-	WDQPAMHFFCXSNU-UHFFFAOYSA-N	C27H22Cl2N4	CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl	Phenazines and derivatives	170.5970699
Clofazimine|C06915	517.1203522	-1	[M+HCOO]-	WDQPAMHFFCXSNU-UHFFFAOYSA-N	C27H22Cl2N4	CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl	Phenazines and derivatives	169.1356055
Clofibrate|C06916	241.0636721	-1	[M-H]-	KNHUKKLJHYUCFP-UHFFFAOYSA-N	C12H15ClO3	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	154.5972788
Clofibrate|C06916	263.0456721	-1	[M+Na-2H]-	KNHUKKLJHYUCFP-UHFFFAOYSA-N	C12H15ClO3	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	155.0303182
Clofibrate|C06916	287.0691721	-1	[M+HCOO]-	KNHUKKLJHYUCFP-UHFFFAOYSA-N	C12H15ClO3	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	155.6008935
Clomiphene|C06917	404.1786424	-1	[M-H]-	GKIRPKYJQBWNGO-OCEACIFDSA-N	C26H28ClNO	CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3	Stilbenes	195.5302548
Clomiphene|C06917	426.1606424	-1	[M+Na-2H]-	GKIRPKYJQBWNGO-OCEACIFDSA-N	C26H28ClNO	CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3	Stilbenes	195.1304984
Clomiphene|C06917	450.1841424	-1	[M+HCOO]-	GKIRPKYJQBWNGO-OCEACIFDSA-N	C26H28ClNO	CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3	Stilbenes	194.8564939
Clomipramine|C06918	313.1476766	-1	[M-H]-	GDLIGKIOYRNHDA-UHFFFAOYSA-N	C19H23ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	Dibenzazepines	180.9750286
Clomipramine|C06918	335.1296766	-1	[M+Na-2H]-	GDLIGKIOYRNHDA-UHFFFAOYSA-N	C19H23ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	Dibenzazepines	180.7064613
Clomipramine|C06918	359.1531766	-1	[M+HCOO]-	GDLIGKIOYRNHDA-UHFFFAOYSA-N	C19H23ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	Dibenzazepines	180.5501527
Clorazepate|C06921	313.03852	-1	[M-H]-	XDDJGVMJFWAHJX-UHFFFAOYSA-N	C16H11ClN2O3	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O	1,4-benzodiazepines	168.8937912
Clorazepate|C06921	335.02052	-1	[M+Na-2H]-	XDDJGVMJFWAHJX-UHFFFAOYSA-N	C16H11ClN2O3	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O	1,4-benzodiazepines	168.1697002
Clorazepate|C06921	359.04402	-1	[M+HCOO]-	XDDJGVMJFWAHJX-UHFFFAOYSA-N	C16H11ClN2O3	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O	1,4-benzodiazepines	167.5043386
Clotrimazole|C06922	343.1007264	-1	[M-H]-	VNFPBHJOKIVQEB-UHFFFAOYSA-N	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4	Triphenyl compounds	179.9077522
Clotrimazole|C06922	365.0827264	-1	[M+Na-2H]-	VNFPBHJOKIVQEB-UHFFFAOYSA-N	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4	Triphenyl compounds	178.6911346
Clotrimazole|C06922	389.1062264	-1	[M+HCOO]-	VNFPBHJOKIVQEB-UHFFFAOYSA-N	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4	Triphenyl compounds	177.5015478
Cloxacillin|C06923	434.0582695	-1	[M-H]-	LQOLIRLGBULYKD-JKIFEVAISA-N	C19H18ClN3O5S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	196.3308495
Cloxacillin|C06923	456.0402695	-1	[M+Na-2H]-	LQOLIRLGBULYKD-JKIFEVAISA-N	C19H18ClN3O5S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	196.4293345
Cloxacillin|C06923	480.0637695	-1	[M+HCOO]-	LQOLIRLGBULYKD-JKIFEVAISA-N	C19H18ClN3O5S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	196.6847304
Clozapine|C06924	325.1225244	-1	[M-H]-	ZUXABONWMNSFBN-UHFFFAOYSA-N	C18H19ClN4	CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	Dibenzodiazepines	178.3700784
Clozapine|C06924	347.1045244	-1	[M+Na-2H]-	ZUXABONWMNSFBN-UHFFFAOYSA-N	C18H19ClN4	CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	Dibenzodiazepines	177.6005071
Clozapine|C06924	371.1280244	-1	[M+HCOO]-	ZUXABONWMNSFBN-UHFFFAOYSA-N	C18H19ClN4	CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	Dibenzodiazepines	176.8870948
Cromolyn|C06928	467.0619615	-1	[M-H]-	IMZMKUWMOSJXDT-UHFFFAOYSA-N	C23H16O11	C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O	Chromones	200.5937514
Cromolyn|C06928	489.0439615	-1	[M+Na-2H]-	IMZMKUWMOSJXDT-UHFFFAOYSA-N	C23H16O11	C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O	Chromones	200.5942954
Cromolyn|C06928	513.0674615	-1	[M+HCOO]-	IMZMKUWMOSJXDT-UHFFFAOYSA-N	C23H16O11	C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O	Chromones	200.7502241
Cyclizine|C06930	265.1709989	-1	[M-H]-	UVKZSORBKUEBAZ-UHFFFAOYSA-N	C18H22N2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	Diphenylmethanes	172.2602427
Cyclizine|C06930	287.1529989	-1	[M+Na-2H]-	UVKZSORBKUEBAZ-UHFFFAOYSA-N	C18H22N2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	Diphenylmethanes	171.8857536
Cyclizine|C06930	311.1764989	-1	[M+HCOO]-	UVKZSORBKUEBAZ-UHFFFAOYSA-N	C18H22N2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	Diphenylmethanes	171.6025871
Cyclobenzaprine|C06931	274.1600998	-1	[M-H]-	JURKNVYFZMSNLP-UHFFFAOYSA-N	C20H21N	CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	Dibenzocycloheptenes	174.8526726
Cyclobenzaprine|C06931	296.1420998	-1	[M+Na-2H]-	JURKNVYFZMSNLP-UHFFFAOYSA-N	C20H21N	CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	Dibenzocycloheptenes	174.3556495
Cyclobenzaprine|C06931	320.1655998	-1	[M+HCOO]-	JURKNVYFZMSNLP-UHFFFAOYSA-N	C20H21N	CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	Dibenzocycloheptenes	173.9383911
Cyclopentolate|C06932	290.1761439	-1	[M-H]-	SKYSRIRYMSLOIN-UHFFFAOYSA-N	C17H25NO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O	Benzene and substituted derivatives	174.2235251
Cyclopentolate|C06932	312.1581439	-1	[M+Na-2H]-	SKYSRIRYMSLOIN-UHFFFAOYSA-N	C17H25NO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O	Benzene and substituted derivatives	174.5848393
Cyclopentolate|C06932	336.1816439	-1	[M+HCOO]-	SKYSRIRYMSLOIN-UHFFFAOYSA-N	C17H25NO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O	Benzene and substituted derivatives	175.1090939
Cyclophosphamide|C06933	277.0280845	-1	[M-H]-	PWOQRKCAHTVFLB-UHFFFAOYSA-N	C7H17Cl2N2O3P	C1CNP(=O)(OC1)N(CCCl)CCCl.O	Nitrogen mustard compounds	153.8544779
Cyclophosphamide|C06933	299.0100845	-1	[M+Na-2H]-	PWOQRKCAHTVFLB-UHFFFAOYSA-N	C7H17Cl2N2O3P	C1CNP(=O)(OC1)N(CCCl)CCCl.O	Nitrogen mustard compounds	155.2491377
Cyclophosphamide|C06933	323.0335845	-1	[M+HCOO]-	PWOQRKCAHTVFLB-UHFFFAOYSA-N	C7H17Cl2N2O3P	C1CNP(=O)(OC1)N(CCCl)CCCl.O	Nitrogen mustard compounds	156.8636486
Cyproheptadine|C06935	286.1600998	-1	[M-H]-	JJCFRYNCJDLXIK-UHFFFAOYSA-N	C21H21N	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1	Dibenzocycloheptenes	178.2533708
Cyproheptadine|C06935	308.1420998	-1	[M+Na-2H]-	JJCFRYNCJDLXIK-UHFFFAOYSA-N	C21H21N	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1	Dibenzocycloheptenes	177.3672884
Cyproheptadine|C06935	332.1655998	-1	[M+HCOO]-	JJCFRYNCJDLXIK-UHFFFAOYSA-N	C21H21N	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1	Dibenzocycloheptenes	176.5287429
Dacarbazine|C06936	181.084309	-1	[M-H]-	OMJKFYKNWZZKTK-UXBLZVDNSA-N	C6H10N6O	CN(C)N/N=C/1\C(=NC=N1)C(=O)N	Imidazoles	137.0336345
Dacarbazine|C06936	203.066309	-1	[M+Na-2H]-	OMJKFYKNWZZKTK-UXBLZVDNSA-N	C6H10N6O	CN(C)N/N=C/1\C(=NC=N1)C(=O)N	Imidazoles	137.9165607
Dacarbazine|C06936	227.089809	-1	[M+HCOO]-	OMJKFYKNWZZKTK-UXBLZVDNSA-N	C6H10N6O	CN(C)N/N=C/1\C(=NC=N1)C(=O)N	Imidazoles	138.9543034
Danazol|C06938	336.1968793	-1	[M-H]-	POZRVZJJTULAOH-LHZXLZLDSA-N	C22H27NO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5	Estrane steroids	191.7895993
Danazol|C06938	358.1788793	-1	[M+Na-2H]-	POZRVZJJTULAOH-LHZXLZLDSA-N	C22H27NO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5	Estrane steroids	191.7154477
Danazol|C06938	382.2023793	-1	[M+HCOO]-	POZRVZJJTULAOH-LHZXLZLDSA-N	C22H27NO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5	Estrane steroids	191.7839404
Dantrolene|C06939	313.0578195	-1	[M-H]-	OZOMQRBLCMDCEG-VIZOYTHASA-N	C14H10N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	Hydantoins	171.1657897
Dantrolene|C06939	335.0398195	-1	[M+Na-2H]-	OZOMQRBLCMDCEG-VIZOYTHASA-N	C14H10N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	Hydantoins	170.4575193
Dantrolene|C06939	359.0633195	-1	[M+HCOO]-	OZOMQRBLCMDCEG-VIZOYTHASA-N	C14H10N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	Hydantoins	169.8160316
Deferoxamine|C06940	559.3460629	-1	[M-H]-	UBQYURCVBFRUQT-UHFFFAOYSA-N	C25H48N6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O	Acetohydroxamic acids	222.7074909
Deferoxamine|C06940	581.3280629	-1	[M+Na-2H]-	UBQYURCVBFRUQT-UHFFFAOYSA-N	C25H48N6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O	Acetohydroxamic acids	224.2215948
Deferoxamine|C06940	605.3515629	-1	[M+HCOO]-	UBQYURCVBFRUQT-UHFFFAOYSA-N	C25H48N6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O	Acetohydroxamic acids	226.0355233
Delavirdine|C06941	455.18706	-1	[M-H]-	WHBIGIKBNXZKFE-UHFFFAOYSA-N	C22H28N6O3S	CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C	Pyridinylpiperazines	201.4953261
Delavirdine|C06941	477.16906	-1	[M+Na-2H]-	WHBIGIKBNXZKFE-UHFFFAOYSA-N	C22H28N6O3S	CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C	Pyridinylpiperazines	202.3802972
Delavirdine|C06941	501.19256	-1	[M+HCOO]-	WHBIGIKBNXZKFE-UHFFFAOYSA-N	C22H28N6O3S	CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C	Pyridinylpiperazines	203.4992801
Desipramine|C06943	265.1709989	-1	[M-H]-	HCYAFALTSJYZDH-UHFFFAOYSA-N	C18H22N2	CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	172.8958622
Desipramine|C06943	287.1529989	-1	[M+Na-2H]-	HCYAFALTSJYZDH-UHFFFAOYSA-N	C18H22N2	CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	172.6536687
Desipramine|C06943	311.1764989	-1	[M+HCOO]-	HCYAFALTSJYZDH-UHFFFAOYSA-N	C18H22N2	CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	172.5174222
Desmopressin|C06944	1067.419656	-1	[M-H]-	NFLWUMRGJYTJIN-UHFFFAOYSA-N	C46H64N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	Oligopeptides	276.7524438
Desmopressin|C06944	1089.401656	-1	[M+Na-2H]-	NFLWUMRGJYTJIN-UHFFFAOYSA-N	C46H64N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	Oligopeptides	281.9784289
Desmopressin|C06944	1113.425156	-1	[M+HCOO]-	NFLWUMRGJYTJIN-UHFFFAOYSA-N	C46H64N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	Oligopeptides	287.6822239
Dextromethorphan|C06947	270.1863146	-1	[M-H]-	MKXZASYAUGDDCJ-NJAFHUGGSA-N	C18H25NO	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC	Morphinans	174.4304287
Dextromethorphan|C06947	292.1683146	-1	[M+Na-2H]-	MKXZASYAUGDDCJ-NJAFHUGGSA-N	C18H25NO	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC	Morphinans	174.3485155
Dextromethorphan|C06947	316.1918146	-1	[M+HCOO]-	MKXZASYAUGDDCJ-NJAFHUGGSA-N	C18H25NO	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC	Morphinans	174.3865189
Diazepam|C06948	283.0643408	-1	[M-H]-	AAOVKJBEBIDNHE-UHFFFAOYSA-N	C16H13ClN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1,4-benzodiazepines	166.0152706
Diazepam|C06948	305.0463408	-1	[M+Na-2H]-	AAOVKJBEBIDNHE-UHFFFAOYSA-N	C16H13ClN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1,4-benzodiazepines	165.4217986
Diazepam|C06948	329.0698408	-1	[M+HCOO]-	AAOVKJBEBIDNHE-UHFFFAOYSA-N	C16H13ClN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1,4-benzodiazepines	164.8945178
Diazoxide|C06949	228.9843762	-1	[M-H]-	GDLBFKVLRPITMI-UHFFFAOYSA-N	C8H7ClN2O2S	CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl	1,2,4-benzothiadiazine-1,1-dioxides	142.8785676
Diazoxide|C06949	250.9663762	-1	[M+Na-2H]-	GDLBFKVLRPITMI-UHFFFAOYSA-N	C8H7ClN2O2S	CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl	1,2,4-benzothiadiazine-1,1-dioxides	143.2923507
Diazoxide|C06949	274.9898762	-1	[M+HCOO]-	GDLBFKVLRPITMI-UHFFFAOYSA-N	C8H7ClN2O2S	CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl	1,2,4-benzothiadiazine-1,1-dioxides	143.8277968
Dicloxacillin|C06950	468.0192971	-1	[M-H]-	YFAGHNZHGGCZAX-JKIFEVAISA-N	C19H17Cl2N3O5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	N-acyl-alpha amino acids and derivatives	199.3593841
Dicloxacillin|C06950	490.0012971	-1	[M+Na-2H]-	YFAGHNZHGGCZAX-JKIFEVAISA-N	C19H17Cl2N3O5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	N-acyl-alpha amino acids and derivatives	199.5363408
Dicloxacillin|C06950	514.0247971	-1	[M+HCOO]-	YFAGHNZHGGCZAX-JKIFEVAISA-N	C19H17Cl2N3O5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	N-acyl-alpha amino acids and derivatives	199.8789988
Dicyclomine|C06951	308.2594796	-1	[M-H]-	CURUTKGFNZGFSE-UHFFFAOYSA-N	C19H35NO2	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	Carboxylic acid esters	179.9316299
Dicyclomine|C06951	330.2414796	-1	[M+Na-2H]-	CURUTKGFNZGFSE-UHFFFAOYSA-N	C19H35NO2	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	Carboxylic acid esters	180.751321
Dicyclomine|C06951	354.2649796	-1	[M+HCOO]-	CURUTKGFNZGFSE-UHFFFAOYSA-N	C19H35NO2	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	Carboxylic acid esters	181.786944
Cimetidine|C06952	251.1084156	-1	[M-H]-	AQIXAKUUQRKLND-UHFFFAOYSA-N	C10H16N6S	CC1=C(N=CN1)CSCCNC(=NC)NC#N	Imidazoles	158.7149052
Cimetidine|C06952	273.0904156	-1	[M+Na-2H]-	AQIXAKUUQRKLND-UHFFFAOYSA-N	C10H16N6S	CC1=C(N=CN1)CSCCNC(=NC)NC#N	Imidazoles	159.3084955
Cimetidine|C06952	297.1139156	-1	[M+HCOO]-	AQIXAKUUQRKLND-UHFFFAOYSA-N	C10H16N6S	CC1=C(N=CN1)CSCCNC(=NC)NC#N	Imidazoles	160.0603577
Didanosine|C06953	235.0836403	-1	[M-H]-	BXZVVICBKDXVGW-NKWVEPMBSA-N	C10H12N4O3	C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O	Purine 2',3'-dideoxyribonucleosides	154.1389508
Didanosine|C06953	257.0656403	-1	[M+Na-2H]-	BXZVVICBKDXVGW-NKWVEPMBSA-N	C10H12N4O3	C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O	Purine 2',3'-dideoxyribonucleosides	153.7969808
Didanosine|C06953	281.0891403	-1	[M+HCOO]-	BXZVVICBKDXVGW-NKWVEPMBSA-N	C10H12N4O3	C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O	Purine 2',3'-dideoxyribonucleosides	153.5232471
Diethylpropion|C06954	204.1393644	-1	[M-H]-	XXEPPPIWZFICOJ-UHFFFAOYSA-N	C13H19NO	CCN(CC)C(C)C(=O)C1=CC=CC=C1	Alkyl-phenylketones	152.2670843
Diethylpropion|C06954	226.1213644	-1	[M+Na-2H]-	XXEPPPIWZFICOJ-UHFFFAOYSA-N	C13H19NO	CCN(CC)C(C)C(=O)C1=CC=CC=C1	Alkyl-phenylketones	152.9843067
Diethylpropion|C06954	250.1448644	-1	[M+HCOO]-	XXEPPPIWZFICOJ-UHFFFAOYSA-N	C13H19NO	CCN(CC)C(C)C(=O)C1=CC=CC=C1	Alkyl-phenylketones	153.8679708
Digitoxin|C06955	763.4273926	-1	[M-H]-	WDJUZGPOPHTGOT-XUDUSOBPSA-N	C41H64O13	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O	Cardenolide glycosides and derivatives	233.8443239
Digitoxin|C06955	785.4093926	-1	[M+Na-2H]-	WDJUZGPOPHTGOT-XUDUSOBPSA-N	C41H64O13	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O	Cardenolide glycosides and derivatives	239.0132502
Digitoxin|C06955	809.4328926	-1	[M+HCOO]-	WDJUZGPOPHTGOT-XUDUSOBPSA-N	C41H64O13	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O	Cardenolide glycosides and derivatives	244.7514429
Digoxin|C06956	779.4223072	-1	[M-H]-	LTMHDMANZUZIPE-PUGKRICDSA-N	C41H64O14	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O	Cardenolide glycosides and derivatives	239.9590357
Digoxin|C06956	801.4043072	-1	[M+Na-2H]-	LTMHDMANZUZIPE-PUGKRICDSA-N	C41H64O14	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O	Cardenolide glycosides and derivatives	245.1331917
Digoxin|C06956	825.4278072	-1	[M+HCOO]-	LTMHDMANZUZIPE-PUGKRICDSA-N	C41H64O14	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O	Cardenolide glycosides and derivatives	250.8736467
Dihydrotachysterol|C06957	397.3475665	-1	[M-H]-	ILYCWAKSDCYMBB-PBDFLTHWSA-N	C28H46O	C[C@H]\1CC[C@@H](C/C1=C\C=C\2/CCC[C@]3(C2CCC3[C@H](C)/C=C/[C@H](C)C(C)C)C)O	Vitamin D and derivatives	206.0944867
Dihydrotachysterol|C06957	419.3295665	-1	[M+Na-2H]-	ILYCWAKSDCYMBB-PBDFLTHWSA-N	C28H46O	C[C@H]\1CC[C@@H](C/C1=C\C=C\2/CCC[C@]3(C2CCC3[C@H](C)/C=C/[C@H](C)C(C)C)C)O	Vitamin D and derivatives	208.1665526
Dihydrotachysterol|C06957	443.3530665	-1	[M+HCOO]-	ILYCWAKSDCYMBB-PBDFLTHWSA-N	C28H46O	C[C@H]\1CC[C@@H](C/C1=C\C=C\2/CCC[C@]3(C2CCC3[C@H](C)/C=C/[C@H](C)C(C)C)C)O	Vitamin D and derivatives	210.6021029
Diltiazem|C06958	413.1540285	-1	[M-H]-	HSUGRBWQSSZJOP-RTWAWAEBSA-N	C22H26N2O4S	CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	Benzothiazepines	199.1127043
Diltiazem|C06958	435.1360285	-1	[M+Na-2H]-	HSUGRBWQSSZJOP-RTWAWAEBSA-N	C22H26N2O4S	CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	Benzothiazepines	199.5124629
Diltiazem|C06958	459.1595285	-1	[M+HCOO]-	HSUGRBWQSSZJOP-RTWAWAEBSA-N	C22H26N2O4S	CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	Benzothiazepines	200.0970223
Diphenhydramine|C06960	254.1550145	-1	[M-H]-	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	C17H21NO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	167.0610894
Diphenhydramine|C06960	276.1370145	-1	[M+Na-2H]-	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	C17H21NO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	166.9773989
Diphenhydramine|C06960	300.1605145	-1	[M+HCOO]-	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	C17H21NO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	167.0074357
Diphenidol|C06961	308.2019647	-1	[M-H]-	OGAKLTJNUQRZJU-UHFFFAOYSA-N	C21H27NO	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	181.5810894
Diphenidol|C06961	330.1839647	-1	[M+Na-2H]-	OGAKLTJNUQRZJU-UHFFFAOYSA-N	C21H27NO	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	181.688147
Diphenidol|C06961	354.2074647	-1	[M+HCOO]-	OGAKLTJNUQRZJU-UHFFFAOYSA-N	C21H27NO	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	181.944612
Dipivefrin|C06963	350.1972733	-1	[M-H]-	OCUJLLGVOUDECM-UHFFFAOYSA-N	C19H29NO5	CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C	Phenol esters	191.7550666
Dipivefrin|C06963	372.1792733	-1	[M+Na-2H]-	OCUJLLGVOUDECM-UHFFFAOYSA-N	C19H29NO5	CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C	Phenol esters	192.3207595
Dipivefrin|C06963	396.2027733	-1	[M+HCOO]-	OCUJLLGVOUDECM-UHFFFAOYSA-N	C19H29NO5	CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C	Phenol esters	193.0753704
Disopyramide|C06965	338.2237628	-1	[M-H]-	UVTNFZQICZKOEM-UHFFFAOYSA-N	C21H29N3O	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	Pheniramines	190.0478981
Disopyramide|C06965	360.2057628	-1	[M+Na-2H]-	UVTNFZQICZKOEM-UHFFFAOYSA-N	C21H29N3O	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	Pheniramines	190.5715706
Disopyramide|C06965	384.2292628	-1	[M+HCOO]-	UVTNFZQICZKOEM-UHFFFAOYSA-N	C21H29N3O	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	Pheniramines	191.2877974
Dobutamine|C06967	300.1604938	-1	[M-H]-	JRWZLRBJNMZMFE-UHFFFAOYSA-N	C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	Catecholamines and derivatives	176.6558287
Dobutamine|C06967	322.1424938	-1	[M+Na-2H]-	JRWZLRBJNMZMFE-UHFFFAOYSA-N	C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	Catecholamines and derivatives	176.85624
Dobutamine|C06967	346.1659938	-1	[M+HCOO]-	JRWZLRBJNMZMFE-UHFFFAOYSA-N	C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	Catecholamines and derivatives	177.2106849
Dorzolamide|C06969	323.0199201	-1	[M-H]-	IAVUPMFITXYVAF-XPUUQOCRSA-N	C10H16N2O4S3	CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C	2,3,5-trisubstituted thiophenes	166.1966486
Dorzolamide|C06969	345.0019201	-1	[M+Na-2H]-	IAVUPMFITXYVAF-XPUUQOCRSA-N	C10H16N2O4S3	CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C	2,3,5-trisubstituted thiophenes	166.4815321
Dorzolamide|C06969	369.0254201	-1	[M+HCOO]-	IAVUPMFITXYVAF-XPUUQOCRSA-N	C10H16N2O4S3	CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C	2,3,5-trisubstituted thiophenes	166.9105027
Doxazosin|C06970	450.1782691	-1	[M-H]-	RUZYUOTYCVRMRZ-UHFFFAOYSA-N	C23H25N5O5	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	N-arylpiperazines	202.3827743
Doxazosin|C06970	472.1602691	-1	[M+Na-2H]-	RUZYUOTYCVRMRZ-UHFFFAOYSA-N	C23H25N5O5	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	N-arylpiperazines	202.7477443
Doxazosin|C06970	496.1837691	-1	[M+HCOO]-	RUZYUOTYCVRMRZ-UHFFFAOYSA-N	C23H25N5O5	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	N-arylpiperazines	203.2958816
Doxepin|C06971	278.1550145	-1	[M-H]-	ODQWQRRAPPTVAG-GZTJUZNOSA-N	C19H21NO	CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31	Dibenzoxepines	174.985608
Doxepin|C06971	300.1370145	-1	[M+Na-2H]-	ODQWQRRAPPTVAG-GZTJUZNOSA-N	C19H21NO	CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31	Dibenzoxepines	174.5953218
Doxepin|C06971	324.1605145	-1	[M+HCOO]-	ODQWQRRAPPTVAG-GZTJUZNOSA-N	C19H21NO	CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31	Dibenzoxepines	174.2972885
Dronabinol|C06972	313.2172804	-1	[M-H]-	CYQFCXCEBYINGO-IAGOWNOFSA-N	C21H30O2	CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1)O	2,2-dimethyl-1-benzopyrans	188.0841489
Dronabinol|C06972	335.1992804	-1	[M+Na-2H]-	CYQFCXCEBYINGO-IAGOWNOFSA-N	C21H30O2	CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1)O	2,2-dimethyl-1-benzopyrans	188.6630796
Dronabinol|C06972	359.2227804	-1	[M+HCOO]-	CYQFCXCEBYINGO-IAGOWNOFSA-N	C21H30O2	CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1)O	2,2-dimethyl-1-benzopyrans	189.4467038
Doxycycline|C06973	443.1459659	-1	[M-H]-	SGKRLCUYIXIAHR-AKNGSSGZSA-N	C22H24N2O8	C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	Tetracyclines	205.4015135
Doxycycline|C06973	465.1279659	-1	[M+Na-2H]-	SGKRLCUYIXIAHR-AKNGSSGZSA-N	C22H24N2O8	C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	Tetracyclines	205.8797604
Doxycycline|C06973	489.1514659	-1	[M+HCOO]-	SGKRLCUYIXIAHR-AKNGSSGZSA-N	C22H24N2O8	C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	Tetracyclines	206.5586092
Echothiophate|C06975	255.1063264	-1	[M-H]-	BJOLKYGKSZKIGU-UHFFFAOYSA-N	C9H23NO3PS	CCOP(=O)(OCC)SCC[N+](C)(C)C	Tetraalkylammonium salts	162.9315788
Echothiophate|C06975	277.0883264	-1	[M+Na-2H]-	BJOLKYGKSZKIGU-UHFFFAOYSA-N	C9H23NO3PS	CCOP(=O)(OCC)SCC[N+](C)(C)C	Tetraalkylammonium salts	164.4414687
Echothiophate|C06975	301.1118264	-1	[M+HCOO]-	BJOLKYGKSZKIGU-UHFFFAOYSA-N	C9H23NO3PS	CCOP(=O)(OCC)SCC[N+](C)(C)C	Tetraalkylammonium salts	166.1608329
Edrophonium|C06976	165.1158893	-1	[M-H]-	VWLHWLSRQJQWRG-UHFFFAOYSA-O	C10H16NO	CC[N+](C)(C)C1=CC(=CC=C1)O	Aniline and substituted anilines	148.1029399
Edrophonium|C06976	187.0978893	-1	[M+Na-2H]-	VWLHWLSRQJQWRG-UHFFFAOYSA-O	C10H16NO	CC[N+](C)(C)C1=CC(=CC=C1)O	Aniline and substituted anilines	149.4298203
Edrophonium|C06976	211.1213893	-1	[M+HCOO]-	VWLHWLSRQJQWRG-UHFFFAOYSA-O	C10H16NO	CC[N+](C)(C)C1=CC(=CC=C1)O	Aniline and substituted anilines	150.9387659
Enalapril|C06977	375.1925222	-1	[M-H]-	GBXSMTUPTTWBMN-XIRDDKMYSA-N	C20H28N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O	Dipeptides	189.3497282
Enalapril|C06977	397.1745222	-1	[M+Na-2H]-	GBXSMTUPTTWBMN-XIRDDKMYSA-N	C20H28N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O	Dipeptides	190.0203001
Enalapril|C06977	421.1980222	-1	[M+HCOO]-	GBXSMTUPTTWBMN-XIRDDKMYSA-N	C20H28N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O	Dipeptides	190.8993095
Encainide|C06978	351.2077784	-1	[M-H]-	PJWPNDMDCLXCOM-UHFFFAOYSA-N	C22H28N2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC	Benzanilides	191.0297855
Encainide|C06978	373.1897784	-1	[M+Na-2H]-	PJWPNDMDCLXCOM-UHFFFAOYSA-N	C22H28N2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC	Benzanilides	191.6086485
Encainide|C06978	397.2132784	-1	[M+HCOO]-	PJWPNDMDCLXCOM-UHFFFAOYSA-N	C22H28N2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC	Benzanilides	192.3948622
Enoxacin|C06979	319.1211688	-1	[M-H]-	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	C15H17FN4O3	CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	Naphthyridine carboxylic acids and derivatives	175.3686972
Enoxacin|C06979	341.1031688	-1	[M+Na-2H]-	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	C15H17FN4O3	CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	Naphthyridine carboxylic acids and derivatives	175.0434534
Enoxacin|C06979	365.1266688	-1	[M+HCOO]-	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	C15H17FN4O3	CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	Naphthyridine carboxylic acids and derivatives	174.8173622
Esmolol|C06980	294.1710585	-1	[M-H]-	AQNDDEOPVVGCPG-UHFFFAOYSA-N	C16H25NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	Phenol ethers	174.0256009
Esmolol|C06980	316.1530585	-1	[M+Na-2H]-	AQNDDEOPVVGCPG-UHFFFAOYSA-N	C16H25NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	Phenol ethers	174.7714272
Esmolol|C06980	340.1765585	-1	[M+HCOO]-	AQNDDEOPVVGCPG-UHFFFAOYSA-N	C16H25NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	Phenol ethers	175.7176939
Estazolam|C06981	293.0599241	-1	[M-H]-	CDCHDCWJMGXXRH-UHFFFAOYSA-N	C16H11ClN4	C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4	1,2,4-triazolo[4,3-a][1,4]benzodiazepines	168.1840191
Estazolam|C06981	315.0419241	-1	[M+Na-2H]-	CDCHDCWJMGXXRH-UHFFFAOYSA-N	C16H11ClN4	C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4	1,2,4-triazolo[4,3-a][1,4]benzodiazepines	167.1944002
Estazolam|C06981	339.0654241	-1	[M+HCOO]-	CDCHDCWJMGXXRH-UHFFFAOYSA-N	C16H11ClN4	C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4	1,2,4-triazolo[4,3-a][1,4]benzodiazepines	166.2379438
Ethambutol|C06984	203.1764782	-1	[M-H]-	AEUTYOVWOVBAKS-UWVGGRQHSA-N	C10H24N2O2	CC[C@@H](CO)NCCN[C@@H](CC)CO	1,2-aminoalcohols	150.1461132
Ethambutol|C06984	225.1584782	-1	[M+Na-2H]-	AEUTYOVWOVBAKS-UWVGGRQHSA-N	C10H24N2O2	CC[C@@H](CO)NCCN[C@@H](CC)CO	1,2-aminoalcohols	151.6176397
Ethambutol|C06984	249.1819782	-1	[M+HCOO]-	AEUTYOVWOVBAKS-UWVGGRQHSA-N	C10H24N2O2	CC[C@@H](CO)NCCN[C@@H](CC)CO	1,2-aminoalcohols	153.3179616
Spirodilactone|C06986	203.0349588	-1	[M-H]-	ZKEVGLUAKGKGMO-UHFFFAOYSA-N	C11H8O4	C1CC2(C3=CC=CC=C3C(=O)O2)OC1=O	Benzofuranones	144.8546247
Spirodilactone|C06986	225.0169588	-1	[M+Na-2H]-	ZKEVGLUAKGKGMO-UHFFFAOYSA-N	C11H8O4	C1CC2(C3=CC=CC=C3C(=O)O2)OC1=O	Benzofuranones	144.5557612
Spirodilactone|C06986	249.0404588	-1	[M+HCOO]-	ZKEVGLUAKGKGMO-UHFFFAOYSA-N	C11H8O4	C1CC2(C3=CC=CC=C3C(=O)O2)OC1=O	Benzofuranones	144.3237488
beta-1,2,3,4,5,6-Hexachlorocyclohexane|C06988	286.8527663	-1	[M-H]-	JLYXXMFPNIAWKQ-UHFFFAOYSA-N	C6H6Cl6	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl	Cyclohexyl halides	137.2239413
beta-1,2,3,4,5,6-Hexachlorocyclohexane|C06988	308.8347663	-1	[M+Na-2H]-	JLYXXMFPNIAWKQ-UHFFFAOYSA-N	C6H6Cl6	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl	Cyclohexyl halides	138.3590866
beta-1,2,3,4,5,6-Hexachlorocyclohexane|C06988	332.8582663	-1	[M+HCOO]-	JLYXXMFPNIAWKQ-UHFFFAOYSA-N	C6H6Cl6	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl	Cyclohexyl halides	139.6799136
delta-3,4,5,6-Tetrachlorocyclohexene|C06989	216.915061	-1	[M-H]-	CHTOKGBXCBVHQO-UHFFFAOYSA-N	C6H6Cl4	C1=CC(C(C(C1Cl)Cl)Cl)Cl	Organochlorides	132.0374313
delta-3,4,5,6-Tetrachlorocyclohexene|C06989	238.897061	-1	[M+Na-2H]-	CHTOKGBXCBVHQO-UHFFFAOYSA-N	C6H6Cl4	C1=CC(C(C(C1Cl)Cl)Cl)Cl	Organochlorides	133.7793703
delta-3,4,5,6-Tetrachlorocyclohexene|C06989	262.920561	-1	[M+HCOO]-	CHTOKGBXCBVHQO-UHFFFAOYSA-N	C6H6Cl4	C1=CC(C(C(C1Cl)Cl)Cl)Cl	Organochlorides	135.7489916
Chlorobenzene|C06990	111.0006779	-1	[M-H]-	MVPPADPHJFYWMZ-UHFFFAOYSA-N	C6H5Cl	C1=CC=C(C=C1)Cl	Chlorobenzenes	115.5530377
Chlorobenzene|C06990	132.9826779	-1	[M+Na-2H]-	MVPPADPHJFYWMZ-UHFFFAOYSA-N	C6H5Cl	C1=CC=C(C=C1)Cl	Chlorobenzenes	118.5535136
Chlorobenzene|C06990	157.0061779	-1	[M+HCOO]-	MVPPADPHJFYWMZ-UHFFFAOYSA-N	C6H5Cl	C1=CC=C(C=C1)Cl	Chlorobenzenes	121.8759773
Etodolac|C06991	286.1448437	-1	[M-H]-	NNYBQONXHNTVIJ-UHFFFAOYSA-N	C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	Indolyl carboxylic acids and derivatives	175.0790817
Etodolac|C06991	308.1268437	-1	[M+Na-2H]-	NNYBQONXHNTVIJ-UHFFFAOYSA-N	C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	Indolyl carboxylic acids and derivatives	174.9884334
Etodolac|C06991	332.1503437	-1	[M+HCOO]-	NNYBQONXHNTVIJ-UHFFFAOYSA-N	C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	Indolyl carboxylic acids and derivatives	175.0204742
Fenfluramine|C06996	230.1161843	-1	[M-H]-	DBGIVFWFUFKIQN-UHFFFAOYSA-N	C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	Amphetamines and derivatives	152.5349626
Fenfluramine|C06996	252.0981843	-1	[M+Na-2H]-	DBGIVFWFUFKIQN-UHFFFAOYSA-N	C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	Amphetamines and derivatives	152.9394161
Fenfluramine|C06996	276.1216843	-1	[M+HCOO]-	DBGIVFWFUFKIQN-UHFFFAOYSA-N	C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	Amphetamines and derivatives	153.4840295
Fenoprofen|C06997	241.0869944	-1	[M-H]-	RDJGLLICXDHJDY-UHFFFAOYSA-N	C15H14O3	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	Diphenylethers	158.2281025
Fenoprofen|C06997	263.0689944	-1	[M+Na-2H]-	RDJGLLICXDHJDY-UHFFFAOYSA-N	C15H14O3	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	Diphenylethers	157.8430344
Fenoprofen|C06997	287.0924944	-1	[M+HCOO]-	RDJGLLICXDHJDY-UHFFFAOYSA-N	C15H14O3	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	Diphenylethers	157.5288928
Fexofenadine|C06999	500.280609	-1	[M-H]-	RWTNPBWLLIMQHL-UHFFFAOYSA-N	C32H39NO4	CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O	Diphenylmethanes	214.8693297
Fexofenadine|C06999	522.262609	-1	[M+Na-2H]-	RWTNPBWLLIMQHL-UHFFFAOYSA-N	C32H39NO4	CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O	Diphenylmethanes	216.7454591
Fexofenadine|C06999	546.286109	-1	[M+HCOO]-	RWTNPBWLLIMQHL-UHFFFAOYSA-N	C32H39NO4	CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O	Diphenylmethanes	218.9561617
Flecainide|C07001	413.130512	-1	[M-H]-	DJBNUMBKLMJRSA-UHFFFAOYSA-N	C17H20F6N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	Benzamides	186.1029861
Flecainide|C07001	435.112512	-1	[M+Na-2H]-	DJBNUMBKLMJRSA-UHFFFAOYSA-N	C17H20F6N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	Benzamides	186.3021928
Flecainide|C07001	459.136012	-1	[M+HCOO]-	DJBNUMBKLMJRSA-UHFFFAOYSA-N	C17H20F6N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	Benzamides	186.6602215
Fluconazole|C07002	305.0967655	-1	[M-H]-	RFHAOTPXVQNOHP-UHFFFAOYSA-N	C13H12F2N6O	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	Fluorobenzenes	167.1880279
Fluconazole|C07002	327.0787655	-1	[M+Na-2H]-	RFHAOTPXVQNOHP-UHFFFAOYSA-N	C13H12F2N6O	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	Fluorobenzenes	166.6438999
Fluconazole|C07002	351.1022655	-1	[M+HCOO]-	RFHAOTPXVQNOHP-UHFFFAOYSA-N	C13H12F2N6O	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	Fluorobenzenes	166.1678629
Fludrocortisone|C07004	379.1926025	-1	[M-H]-	AAXVEMMRQDVLJB-BULBTXNYSA-N	C21H29FO5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F	21-hydroxysteroids	194.0697613
Fludrocortisone|C07004	401.1746025	-1	[M+Na-2H]-	AAXVEMMRQDVLJB-BULBTXNYSA-N	C21H29FO5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F	21-hydroxysteroids	194.5631682
Fludrocortisone|C07004	425.1981025	-1	[M+HCOO]-	AAXVEMMRQDVLJB-BULBTXNYSA-N	C21H29FO5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F	21-hydroxysteroids	195.2561562
Flunisolide|C07005	433.2031672	-1	[M-H]-	XSFJVAJPIHIPKU-XWCQMRHXSA-N	C24H31FO6	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O	21-hydroxysteroids	205.0130085
Flunisolide|C07005	455.1851672	-1	[M+Na-2H]-	XSFJVAJPIHIPKU-XWCQMRHXSA-N	C24H31FO6	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O	21-hydroxysteroids	205.852191
Flunisolide|C07005	479.2086672	-1	[M+HCOO]-	XSFJVAJPIHIPKU-XWCQMRHXSA-N	C24H31FO6	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O	21-hydroxysteroids	206.9274427
Fluocinolone|C07006	411.1624452	-1	[M-H]-	UUOUOERPONYGOS-CLCRDYEYSA-N	C21H26F2O6	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O	21-hydroxysteroids	197.259371
Fluocinolone|C07006	433.1444452	-1	[M+Na-2H]-	UUOUOERPONYGOS-CLCRDYEYSA-N	C21H26F2O6	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O	21-hydroxysteroids	197.7286798
Fluocinolone|C07006	457.1679452	-1	[M+HCOO]-	UUOUOERPONYGOS-CLCRDYEYSA-N	C21H26F2O6	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O	21-hydroxysteroids	198.3964789
Fluocinonide|C07007	493.2043101	-1	[M-H]-	WJOHZNCJWYWUJD-IUGZLZTKSA-N	C26H32F2O7	CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C	Gluco/mineralocorticoids, progestogins and derivatives	214.127647
Fluocinonide|C07007	515.1863101	-1	[M+Na-2H]-	WJOHZNCJWYWUJD-IUGZLZTKSA-N	C26H32F2O7	CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C	Gluco/mineralocorticoids, progestogins and derivatives	215.5680085
Fluocinonide|C07007	539.2098101	-1	[M+HCOO]-	WJOHZNCJWYWUJD-IUGZLZTKSA-N	C26H32F2O7	CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C	Gluco/mineralocorticoids, progestogins and derivatives	217.300528
Fluphenazine|C07010	436.1675683	-1	[M-H]-	PLDUPXSUYLZYBN-UHFFFAOYSA-N	C22H26F3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Phenothiazines	193.8048699
Fluphenazine|C07010	458.1495683	-1	[M+Na-2H]-	PLDUPXSUYLZYBN-UHFFFAOYSA-N	C22H26F3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Phenothiazines	193.6668855
Fluphenazine|C07010	482.1730683	-1	[M+HCOO]-	PLDUPXSUYLZYBN-UHFFFAOYSA-N	C22H26F3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Phenothiazines	193.6657197
Flurbiprofen|C07013	243.082658	-1	[M-H]-	SYTBZMRGLBWNTM-UHFFFAOYSA-N	C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	Biphenyls and derivatives	156.2610879
Flurbiprofen|C07013	265.064658	-1	[M+Na-2H]-	SYTBZMRGLBWNTM-UHFFFAOYSA-N	C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	Biphenyls and derivatives	155.8623995
Flurbiprofen|C07013	289.088158	-1	[M+HCOO]-	SYTBZMRGLBWNTM-UHFFFAOYSA-N	C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	Biphenyls and derivatives	155.5429356
Fluvastatin|C07014	410.1772867	-1	[M-H]-	FJLGEFLZQAZZCD-JUFISIKESA-N	C24H26FNO4	CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F	Phenylpyrroles	201.6698912
Fluvastatin|C07014	432.1592867	-1	[M+Na-2H]-	FJLGEFLZQAZZCD-JUFISIKESA-N	C24H26FNO4	CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F	Phenylpyrroles	202.2336297
Fluvastatin|C07014	456.1827867	-1	[M+HCOO]-	FJLGEFLZQAZZCD-JUFISIKESA-N	C24H26FNO4	CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F	Phenylpyrroles	203.0111621
Fosinopril|C07016	562.2938898	-1	[M-H]-	BIDNLKIUORFRQP-AJTMIRJTSA-N	C30H46NO7P	CCC(=O)O[C@H](C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3	Proline and derivatives	210.4162002
Fosinopril|C07016	584.2758898	-1	[M+Na-2H]-	BIDNLKIUORFRQP-AJTMIRJTSA-N	C30H46NO7P	CCC(=O)O[C@H](C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3	Proline and derivatives	213.1588393
Fosinopril|C07016	608.2993898	-1	[M+HCOO]-	BIDNLKIUORFRQP-AJTMIRJTSA-N	C30H46NO7P	CCC(=O)O[C@H](C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3	Proline and derivatives	216.3036541
Furosemide|C07017	329.0004202	-1	[M-H]-	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	C12H11ClN2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	Aminobenzenesulfonamides	164.8614623
Furosemide|C07017	350.9824202	-1	[M+Na-2H]-	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	C12H11ClN2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	Aminobenzenesulfonamides	164.6418305
Furosemide|C07017	375.0059202	-1	[M+HCOO]-	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	C12H11ClN2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	Aminobenzenesulfonamides	164.5177356
Gabapentin|C07018	170.1186289	-1	[M-H]-	UGJMXCAKCUNAIE-UHFFFAOYSA-N	C9H17NO2	C1CCC(CC1)(CC(=O)O)CN	Gamma amino acids and derivatives	138.6869475
Gabapentin|C07018	192.1006289	-1	[M+Na-2H]-	UGJMXCAKCUNAIE-UHFFFAOYSA-N	C9H17NO2	C1CCC(CC1)(CC(=O)O)CN	Gamma amino acids and derivatives	139.9024901
Gabapentin|C07018	216.1241289	-1	[M+HCOO]-	UGJMXCAKCUNAIE-UHFFFAOYSA-N	C9H17NO2	C1CCC(CC1)(CC(=O)O)CN	Gamma amino acids and derivatives	141.3118147
Ganciclovir|C07019	254.089454	-1	[M-H]-	IRSCQMHQWWYFCW-UHFFFAOYSA-N	C9H13N5O4	C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N	Hypoxanthines	155.4157215
Ganciclovir|C07019	276.071454	-1	[M+Na-2H]-	IRSCQMHQWWYFCW-UHFFFAOYSA-N	C9H13N5O4	C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N	Hypoxanthines	155.3069325
Ganciclovir|C07019	300.094954	-1	[M+HCOO]-	IRSCQMHQWWYFCW-UHFFFAOYSA-N	C9H13N5O4	C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N	Hypoxanthines	155.2855755
Gemfibrozil|C07020	249.1495947	-1	[M-H]-	HEMJJKBWTPKOJG-UHFFFAOYSA-N	C15H22O3	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	Phenol ethers	164.5355441
Gemfibrozil|C07020	271.1315947	-1	[M+Na-2H]-	HEMJJKBWTPKOJG-UHFFFAOYSA-N	C15H22O3	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	Phenol ethers	164.9579894
Gemfibrozil|C07020	295.1550947	-1	[M+HCOO]-	HEMJJKBWTPKOJG-UHFFFAOYSA-N	C15H22O3	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	Phenol ethers	165.5320986
Glyburide|C07022	492.1365199	-1	[M-H]-	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	C23H28ClN3O5S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	Benzenesulfonamides	201.7737783
Glyburide|C07022	514.1185199	-1	[M+Na-2H]-	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	C23H28ClN3O5S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	Benzenesulfonamides	203.0731297
Glyburide|C07022	538.1420199	-1	[M+HCOO]-	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	C23H28ClN3O5S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	Benzenesulfonamides	204.6411477
Granisetron|C07023	311.1877116	-1	[M-H]-	MFWNKCLOYSRHCJ-AGUYFDCRSA-N	C18H24N4O	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	Indazole-3-carboxamides	178.7741393
Granisetron|C07023	333.1697116	-1	[M+Na-2H]-	MFWNKCLOYSRHCJ-AGUYFDCRSA-N	C18H24N4O	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	Indazole-3-carboxamides	178.6847547
Granisetron|C07023	357.1932116	-1	[M+HCOO]-	MFWNKCLOYSRHCJ-AGUYFDCRSA-N	C18H24N4O	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	Indazole-3-carboxamides	178.7188214
3'-Keto-3'-deoxy-ATP|C07024	503.9727955	-1	[M-H]-	DWVQEFBZTUVQKH-XMRAEQSQSA-N	C10H14N5O13P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	6-aminopurines	189.0044968
3'-Keto-3'-deoxy-ATP|C07024	525.9547955	-1	[M+Na-2H]-	DWVQEFBZTUVQKH-XMRAEQSQSA-N	C10H14N5O13P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	6-aminopurines	189.1367088
3'-Keto-3'-deoxy-ATP|C07024	549.9782955	-1	[M+HCOO]-	DWVQEFBZTUVQKH-XMRAEQSQSA-N	C10H14N5O13P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	6-aminopurines	189.4241108
3'-Keto-3'-deoxy-AMP|C07025	344.0401345	-1	[M-H]-	VTZWDWJFPLLWGN-XMRAEQSQSA-N	C10H12N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)O)O	6-aminopurines	169.2059418
3'-Keto-3'-deoxy-AMP|C07025	366.0221345	-1	[M+Na-2H]-	VTZWDWJFPLLWGN-XMRAEQSQSA-N	C10H12N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)O)O	6-aminopurines	168.6970596
3'-Keto-3'-deoxy-AMP|C07025	390.0456345	-1	[M+HCOO]-	VTZWDWJFPLLWGN-XMRAEQSQSA-N	C10H12N5O7P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)O)O	6-aminopurines	168.2637014
3'-Amino-3'-deoxy-AMP|C07026	345.071769	-1	[M-H]-	WIVGZDLLXCRANL-QYYRPYCUSA-N	C10H15N6O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)N)O	Purine 3'-deoxyribonucleoside monophosphates	171.1177592
3'-Amino-3'-deoxy-AMP|C07026	367.053769	-1	[M+Na-2H]-	WIVGZDLLXCRANL-QYYRPYCUSA-N	C10H15N6O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)N)O	Purine 3'-deoxyribonucleoside monophosphates	170.7138797
3'-Amino-3'-deoxy-AMP|C07026	391.077269	-1	[M+HCOO]-	WIVGZDLLXCRANL-QYYRPYCUSA-N	C10H15N6O6P	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)N)O	Purine 3'-deoxyribonucleoside monophosphates	170.3969611
N6,N6,O-Tridemethylpuromycin-5'-phosphate|C07027	508.1350976	-1	[M-H]-	KFKVKJLSMMCPPC-YCOMJZELSA-N	C19H24N7O8P	C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N)COP(=O)(O)O)N)O	Purine 3'-deoxyribonucleoside monophosphates	204.5554996
N6,N6,O-Tridemethylpuromycin-5'-phosphate|C07027	530.1170976	-1	[M+Na-2H]-	KFKVKJLSMMCPPC-YCOMJZELSA-N	C19H24N7O8P	C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N)COP(=O)(O)O)N)O	Purine 3'-deoxyribonucleoside monophosphates	205.3711246
N6,N6,O-Tridemethylpuromycin-5'-phosphate|C07027	554.1405976	-1	[M+HCOO]-	KFKVKJLSMMCPPC-YCOMJZELSA-N	C19H24N7O8P	C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N)COP(=O)(O)O)N)O	Purine 3'-deoxyribonucleoside monophosphates	206.4139227
N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate|C07028	550.1456623	-1	[M-H]-	RCAQZKLXYOXGDM-YXDKPKCJSA-N	C21H26N7O9P	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N)COP(=O)(O)O	Purine 3'-deoxyribonucleoside monophosphates	212.6388201
N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate|C07028	572.1276623	-1	[M+Na-2H]-	RCAQZKLXYOXGDM-YXDKPKCJSA-N	C21H26N7O9P	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N)COP(=O)(O)O	Purine 3'-deoxyribonucleoside monophosphates	213.8948159
N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate|C07028	596.1511623	-1	[M+HCOO]-	RCAQZKLXYOXGDM-YXDKPKCJSA-N	C21H26N7O9P	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N)COP(=O)(O)O	Purine 3'-deoxyribonucleoside monophosphates	215.4170422
N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate|C07029	564.1613123	-1	[M-H]-	SBVCMDTYCKPOOK-NVWDDTSBSA-N	C22H28N7O9P	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4NC)COP(=O)(O)O	Purine 3'-deoxyribonucleoside monophosphates	215.7302046
N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate|C07029	586.1433123	-1	[M+Na-2H]-	SBVCMDTYCKPOOK-NVWDDTSBSA-N	C22H28N7O9P	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4NC)COP(=O)(O)O	Purine 3'-deoxyribonucleoside monophosphates	217.3137701
N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate|C07029	610.1668123	-1	[M+HCOO]-	SBVCMDTYCKPOOK-NVWDDTSBSA-N	C22H28N7O9P	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4NC)COP(=O)(O)O	Purine 3'-deoxyribonucleoside monophosphates	219.1921394
N-Acetyl-O-demethylpuromycin-5'-phosphate|C07030	578.1769624	-1	[M-H]-	DXFVIAQLRPNPPO-PXBBLBRZSA-N	C23H30N7O9P	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)COP(=O)(O)O	Purine 3'-deoxyribonucleoside monophosphates	219.7509381
N-Acetyl-O-demethylpuromycin-5'-phosphate|C07030	600.1589624	-1	[M+Na-2H]-	DXFVIAQLRPNPPO-PXBBLBRZSA-N	C23H30N7O9P	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)COP(=O)(O)O	Purine 3'-deoxyribonucleoside monophosphates	221.6070409
N-Acetyl-O-demethylpuromycin-5'-phosphate|C07030	624.1824624	-1	[M+HCOO]-	DXFVIAQLRPNPPO-PXBBLBRZSA-N	C23H30N7O9P	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)COP(=O)(O)O	Purine 3'-deoxyribonucleoside monophosphates	223.7810612
N-Acetyl-O-demethylpuromycin|C07031	498.2106319	-1	[M-H]-	ZMYRMMCUDKHWQQ-PXBBLBRZSA-N	C23H29N7O6	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)CO	Purine 3'-deoxyribonucleosides	209.7958819
N-Acetyl-O-demethylpuromycin|C07031	520.1926319	-1	[M+Na-2H]-	ZMYRMMCUDKHWQQ-PXBBLBRZSA-N	C23H29N7O6	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)CO	Purine 3'-deoxyribonucleosides	211.0803265
N-Acetyl-O-demethylpuromycin|C07031	544.2161319	-1	[M+HCOO]-	ZMYRMMCUDKHWQQ-PXBBLBRZSA-N	C23H29N7O6	CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)CO	Purine 3'-deoxyribonucleosides	212.6354685
N-Acetylpuromycin|C07032	512.226282	-1	[M-H]-	LADKVYSQIGJMFP-IYRMOJGWSA-N	C24H31N7O6	CC(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)CO	Purine 3'-deoxyribonucleosides	213.2976969
N-Acetylpuromycin|C07032	534.208282	-1	[M+Na-2H]-	LADKVYSQIGJMFP-IYRMOJGWSA-N	C24H31N7O6	CC(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)CO	Purine 3'-deoxyribonucleosides	214.8915273
N-Acetylpuromycin|C07032	558.231782	-1	[M+HCOO]-	LADKVYSQIGJMFP-IYRMOJGWSA-N	C24H31N7O6	CC(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)CO	Purine 3'-deoxyribonucleosides	216.7838908
Guanabenz|C07034	229.0053017	-1	[M-H]-	WDZVGELJXXEGPV-YIXHJXPBSA-N	C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)/C=N/N=C(N)N)Cl	Dichlorobenzenes	142.5854634
Guanabenz|C07034	250.9873017	-1	[M+Na-2H]-	WDZVGELJXXEGPV-YIXHJXPBSA-N	C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)/C=N/N=C(N)N)Cl	Dichlorobenzenes	143.2256648
Guanabenz|C07034	275.0108017	-1	[M+HCOO]-	WDZVGELJXXEGPV-YIXHJXPBSA-N	C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)/C=N/N=C(N)N)Cl	Dichlorobenzenes	144.0112376
Guanadrel|C07035	212.140427	-1	[M-H]-	HPBNRIOWIXYZFK-UHFFFAOYSA-N	C10H19N3O2	C1CCC2(CC1)OCC(O2)CN=C(N)N	Ketals	151.5194367
Guanadrel|C07035	234.122427	-1	[M+Na-2H]-	HPBNRIOWIXYZFK-UHFFFAOYSA-N	C10H19N3O2	C1CCC2(CC1)OCC(O2)CN=C(N)N	Ketals	151.8874246
Guanadrel|C07035	258.145927	-1	[M+HCOO]-	HPBNRIOWIXYZFK-UHFFFAOYSA-N	C10H19N3O2	C1CCC2(CC1)OCC(O2)CN=C(N)N	Ketals	152.3841166
Guanethidine|C07036	197.1771469	-1	[M-H]-	ACGDKVXYNVEAGU-UHFFFAOYSA-N	C10H22N4	C1CCCN(CCC1)CCN=C(N)N	Guanidines	150.6194504
Guanethidine|C07036	219.1591469	-1	[M+Na-2H]-	ACGDKVXYNVEAGU-UHFFFAOYSA-N	C10H22N4	C1CCCN(CCC1)CCN=C(N)N	Guanidines	151.579031
Guanethidine|C07036	243.1826469	-1	[M+HCOO]-	ACGDKVXYNVEAGU-UHFFFAOYSA-N	C10H22N4	C1CCCN(CCC1)CCN=C(N)N	Guanidines	152.7270544
Guanfacine|C07037	244.0049673	-1	[M-H]-	INJOMKTZOLKMBF-UHFFFAOYSA-N	C9H9Cl2N3O	C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	Dichlorobenzenes	147.6795574
Guanfacine|C07037	265.9869673	-1	[M+Na-2H]-	INJOMKTZOLKMBF-UHFFFAOYSA-N	C9H9Cl2N3O	C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	Dichlorobenzenes	148.2641892
Guanfacine|C07037	290.0104673	-1	[M+HCOO]-	INJOMKTZOLKMBF-UHFFFAOYSA-N	C9H9Cl2N3O	C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	Dichlorobenzenes	148.9964272
Hydralazine|C07040	159.0675963	-1	[M-H]-	RPTUSVTUFVMDQK-UHFFFAOYSA-N	C8H8N4	C1=CC=C2C(=C1)C=NN=C2NN	Phthalazines	132.7089177
Hydralazine|C07040	181.0495963	-1	[M+Na-2H]-	RPTUSVTUFVMDQK-UHFFFAOYSA-N	C8H8N4	C1=CC=C2C(=C1)C=NN=C2NN	Phthalazines	133.3598406
Hydralazine|C07040	205.0730963	-1	[M+HCOO]-	RPTUSVTUFVMDQK-UHFFFAOYSA-N	C8H8N4	C1=CC=C2C(=C1)C=NN=C2NN	Phthalazines	134.1435024
Hydrochlorothiazide|C07041	295.9571755	-1	[M-H]-	JZUFKLXOESDKRF-UHFFFAOYSA-N	C7H8ClN3O4S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	150.491333
Hydrochlorothiazide|C07041	317.9391755	-1	[M+Na-2H]-	JZUFKLXOESDKRF-UHFFFAOYSA-N	C7H8ClN3O4S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	150.5804951
Hydrochlorothiazide|C07041	341.9626755	-1	[M+HCOO]-	JZUFKLXOESDKRF-UHFFFAOYSA-N	C7H8ClN3O4S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	150.7747433
Hydromorphone|C07042	284.1291936	-1	[M-H]-	WVLOADHCBXTIJK-YNHQPCIGSA-N	C17H19NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4	Morphinans	173.9987865
Hydromorphone|C07042	306.1111936	-1	[M+Na-2H]-	WVLOADHCBXTIJK-YNHQPCIGSA-N	C17H19NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4	Morphinans	173.3834194
Hydromorphone|C07042	330.1346936	-1	[M+HCOO]-	WVLOADHCBXTIJK-YNHQPCIGSA-N	C17H19NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4	Morphinans	172.8366953
Hydroxychloroquine|C07043	334.1691403	-1	[M-H]-	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	C18H26ClN3O	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	4-aminoquinolines	182.015282
Hydroxychloroquine|C07043	356.1511403	-1	[M+Na-2H]-	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	C18H26ClN3O	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	4-aminoquinolines	182.5903013
Hydroxychloroquine|C07043	380.1746403	-1	[M+HCOO]-	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	C18H26ClN3O	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	4-aminoquinolines	183.35623
Hydroxyurea|C07044	75.0199774	-1	[M-H]-	VSNHCAURESNICA-UHFFFAOYSA-N	CH4N2O2	C(=O)(N)NO	Carboximidic acids and derivatives	125.835741
Hydroxyurea|C07044	97.0019774	-1	[M+Na-2H]-	VSNHCAURESNICA-UHFFFAOYSA-N	CH4N2O2	C(=O)(N)NO	Carboximidic acids and derivatives	131.5440478
Hydroxyurea|C07044	121.0254774	-1	[M+HCOO]-	VSNHCAURESNICA-UHFFFAOYSA-N	CH4N2O2	C(=O)(N)NO	Carboximidic acids and derivatives	137.7983637
Hydroxyzine|C07045	373.168806	-1	[M-H]-	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	C21H27ClN2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	191.7362543
Hydroxyzine|C07045	395.150806	-1	[M+Na-2H]-	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	C21H27ClN2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	192.0131892
Hydroxyzine|C07045	419.174306	-1	[M+HCOO]-	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	C21H27ClN2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	192.4662763
Ifosfamide|C07047	259.0175198	-1	[M-H]-	HOMGKSMUEGBAAB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CN(P(=O)(OC1)NCCCl)CCCl	Isofamides	151.1225057
Ifosfamide|C07047	280.9995198	-1	[M+Na-2H]-	HOMGKSMUEGBAAB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CN(P(=O)(OC1)NCCCl)CCCl	Isofamides	152.2921515
Ifosfamide|C07047	305.0230198	-1	[M+HCOO]-	HOMGKSMUEGBAAB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CN(P(=O)(OC1)NCCCl)CCCl	Isofamides	153.6592892
Imipramine|C07049	279.186649	-1	[M-H]-	BCGWQEUPMDMJNV-UHFFFAOYSA-N	C19H24N2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	177.6549821
Imipramine|C07049	301.168649	-1	[M+Na-2H]-	BCGWQEUPMDMJNV-UHFFFAOYSA-N	C19H24N2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	177.4375405
Imipramine|C07049	325.192149	-1	[M+HCOO]-	BCGWQEUPMDMJNV-UHFFFAOYSA-N	C19H24N2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	177.3327267
Indinavir|C07051	612.3555054	-1	[M-H]-	CBVCZFGXHXORBI-PXQQMZJSSA-N	C36H47N5O4	CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5	Alpha amino acid amides	227.676936
Indinavir|C07051	634.3375054	-1	[M+Na-2H]-	CBVCZFGXHXORBI-PXQQMZJSSA-N	C36H47N5O4	CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5	Alpha amino acid amides	230.7482162
Indinavir|C07051	658.3610054	-1	[M+HCOO]-	CBVCZFGXHXORBI-PXQQMZJSSA-N	C36H47N5O4	CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5	Alpha amino acid amides	234.247088
Ipratropium|C07052	331.2152691	-1	[M-H]-	OEXHQOGQTVQTAT-BZQJJPTISA-N	C20H30NO3	CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	Tropane alkaloids	186.9582433
Ipratropium|C07052	353.1972691	-1	[M+Na-2H]-	OEXHQOGQTVQTAT-BZQJJPTISA-N	C20H30NO3	CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	Tropane alkaloids	187.6717137
Ipratropium|C07052	377.2207691	-1	[M+HCOO]-	OEXHQOGQTVQTAT-BZQJJPTISA-N	C20H30NO3	CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	Tropane alkaloids	188.5487663
Isoetharine|C07053	238.1448437	-1	[M-H]-	HUYWAWARQUIQLE-UHFFFAOYSA-N	C13H21NO3	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C	Catechols	159.3927531
Isoetharine|C07053	260.1268437	-1	[M+Na-2H]-	HUYWAWARQUIQLE-UHFFFAOYSA-N	C13H21NO3	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C	Catechols	160.0671402
Isoetharine|C07053	284.1503437	-1	[M+HCOO]-	HUYWAWARQUIQLE-UHFFFAOYSA-N	C13H21NO3	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C	Catechols	160.9163779
Isoniazid|C07054	136.0516119	-1	[M-H]-	QRXWMOHMRWLFEY-UHFFFAOYSA-N	C6H7N3O	C1=CN=CC=C1C(=O)NN	Pyridinecarboxylic acids and derivatives	125.6350974
Isoniazid|C07054	158.0336119	-1	[M+Na-2H]-	QRXWMOHMRWLFEY-UHFFFAOYSA-N	C6H7N3O	C1=CN=CC=C1C(=O)NN	Pyridinecarboxylic acids and derivatives	127.2889998
Isoniazid|C07054	182.0571119	-1	[M+HCOO]-	QRXWMOHMRWLFEY-UHFFFAOYSA-N	C6H7N3O	C1=CN=CC=C1C(=O)NN	Pyridinecarboxylic acids and derivatives	129.157813
Isopropamide|C07055	352.2519889	-1	[M-H]-	JTPUMZTWMWIVPA-UHFFFAOYSA-O	C23H33N2O	CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C	Diphenylmethanes	194.1528439
Isopropamide|C07055	374.2339889	-1	[M+Na-2H]-	JTPUMZTWMWIVPA-UHFFFAOYSA-O	C23H33N2O	CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C	Diphenylmethanes	195.1565677
Isopropamide|C07055	398.2574889	-1	[M+HCOO]-	JTPUMZTWMWIVPA-UHFFFAOYSA-O	C23H33N2O	CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C	Diphenylmethanes	196.3557996
Isoproterenol|C07056	210.1135435	-1	[M-H]-	JWZZKOKVBUJMES-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	Catechols	150.2303254
Isoproterenol|C07056	232.0955435	-1	[M+Na-2H]-	JWZZKOKVBUJMES-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	Catechols	151.0046379
Isoproterenol|C07056	256.1190435	-1	[M+HCOO]-	JWZZKOKVBUJMES-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	Catechols	151.9477155
Ketorolac|C07062	254.0822434	-1	[M-H]-	OZWKMVRBQXNZKK-UHFFFAOYSA-N	C15H13NO3	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	Aryl-phenylketones	162.6933742
Ketorolac|C07062	276.0642434	-1	[M+Na-2H]-	OZWKMVRBQXNZKK-UHFFFAOYSA-N	C15H13NO3	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	Aryl-phenylketones	162.2137573
Ketorolac|C07062	300.0877434	-1	[M+HCOO]-	OZWKMVRBQXNZKK-UHFFFAOYSA-N	C15H13NO3	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	Aryl-phenylketones	161.8145346
Labetalol|C07063	327.1713928	-1	[M-H]-	SGUAFYQXFOLMHL-UHFFFAOYSA-N	C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	Salicylamides	180.7793528
Labetalol|C07063	349.1533928	-1	[M+Na-2H]-	SGUAFYQXFOLMHL-UHFFFAOYSA-N	C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	Salicylamides	181.1116027
Labetalol|C07063	373.1768928	-1	[M+HCOO]-	SGUAFYQXFOLMHL-UHFFFAOYSA-N	C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	Salicylamides	181.6142263
Lactulose|C07064	341.1089117	-1	[M-H]-	JCQLYHFGKNRPGE-FCVZTGTOSA-N	C12H22O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O	O-glycosyl compounds	174.5796053
Lactulose|C07064	363.0909117	-1	[M+Na-2H]-	JCQLYHFGKNRPGE-FCVZTGTOSA-N	C12H22O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O	O-glycosyl compounds	174.1278184
Lactulose|C07064	387.1144117	-1	[M+HCOO]-	JCQLYHFGKNRPGE-FCVZTGTOSA-N	C12H22O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O	O-glycosyl compounds	173.7630164
Lamivudine|C07065	228.0448123	-1	[M-H]-	JTEGQNOMFQHVDC-NKWVEPMBSA-N	C8H11N3O3S	C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N	3'-thia pyrimidine nucleosides	148.3230937
Lamivudine|C07065	250.0268123	-1	[M+Na-2H]-	JTEGQNOMFQHVDC-NKWVEPMBSA-N	C8H11N3O3S	C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N	3'-thia pyrimidine nucleosides	148.6352197
Lamivudine|C07065	274.0503123	-1	[M+HCOO]-	JTEGQNOMFQHVDC-NKWVEPMBSA-N	C8H11N3O3S	C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N	3'-thia pyrimidine nucleosides	149.0650124
Levallorphan|C07069	282.1863146	-1	[M-H]-	OZYUPQUCAUTOBP-QXAKKESOSA-N	C19H25NO	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	175.9301715
Levallorphan|C07069	304.1683146	-1	[M+Na-2H]-	OZYUPQUCAUTOBP-QXAKKESOSA-N	C19H25NO	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	175.7542089
Levallorphan|C07069	328.1918146	-1	[M+HCOO]-	OZYUPQUCAUTOBP-QXAKKESOSA-N	C19H25NO	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	175.6929089
Levamisole|C07070	203.0648195	-1	[M-H]-	HLFSDGLLUJUHTE-SNVBAGLBSA-N	C11H12N2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3	Imidazothiazoles	148.4350907
Levamisole|C07070	225.0468195	-1	[M+Na-2H]-	HLFSDGLLUJUHTE-SNVBAGLBSA-N	C11H12N2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3	Imidazothiazoles	148.4176369
Levamisole|C07070	249.0703195	-1	[M+HCOO]-	HLFSDGLLUJUHTE-SNVBAGLBSA-N	C11H12N2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3	Imidazothiazoles	148.4915273
Losartan|C07072	421.1548872	-1	[M-H]-	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	C22H23ClN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl	Biphenyls and derivatives	199.4890968
Losartan|C07072	443.1368872	-1	[M+Na-2H]-	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	C22H23ClN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl	Biphenyls and derivatives	199.6963848
Losartan|C07072	467.1603872	-1	[M+HCOO]-	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	C22H23ClN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl	Biphenyls and derivatives	200.0772212
Lidocaine|C07073	233.1659135	-1	[M-H]-	NNJVILVZKWQKPM-UHFFFAOYSA-N	C14H22N2O	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	m-Xylenes	160.7186226
Lidocaine|C07073	255.1479135	-1	[M+Na-2H]-	NNJVILVZKWQKPM-UHFFFAOYSA-N	C14H22N2O	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	m-Xylenes	161.3026361
Lidocaine|C07073	279.1714135	-1	[M+HCOO]-	NNJVILVZKWQKPM-UHFFFAOYSA-N	C14H22N2O	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	m-Xylenes	162.0464282
Lovastatin|C07074	403.2489745	-1	[M-H]-	PCZOHLXUXFIOCF-BXMDZJJMSA-N	C24H36O5	CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C	Delta valerolactones	202.0281844
Lovastatin|C07074	425.2309745	-1	[M+Na-2H]-	PCZOHLXUXFIOCF-BXMDZJJMSA-N	C24H36O5	CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C	Delta valerolactones	203.3470067
Lovastatin|C07074	449.2544745	-1	[M+HCOO]-	PCZOHLXUXFIOCF-BXMDZJJMSA-N	C24H36O5	CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C	Delta valerolactones	204.9499325
Lomefloxacin|C07078	350.1321481	-1	[M-H]-	ZEKZLJVOYLTDKK-UHFFFAOYSA-N	C17H19F2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O	Quinoline carboxylic acids	181.9446249
Lomefloxacin|C07078	372.1141481	-1	[M+Na-2H]-	ZEKZLJVOYLTDKK-UHFFFAOYSA-N	C17H19F2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O	Quinoline carboxylic acids	181.7492005
Lomefloxacin|C07078	396.1376481	-1	[M+HCOO]-	ZEKZLJVOYLTDKK-UHFFFAOYSA-N	C17H19F2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O	Quinoline carboxylic acids	181.6710705
Lomustine|C07079	232.0858046	-1	[M-H]-	GQYIWUVLTXOXAJ-UHFFFAOYSA-N	C9H16ClN3O2	C1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	151.4139441
Lomustine|C07079	254.0678046	-1	[M+Na-2H]-	GQYIWUVLTXOXAJ-UHFFFAOYSA-N	C9H16ClN3O2	C1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	152.2170507
Lomustine|C07079	278.0913046	-1	[M+HCOO]-	GQYIWUVLTXOXAJ-UHFFFAOYSA-N	C9H16ClN3O2	C1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	153.1884002
Loperamide|C07080	475.2157562	-1	[M-H]-	RDOIQAHITMMDAJ-UHFFFAOYSA-N	C29H33ClN2O2	CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	213.2857283
Loperamide|C07080	497.1977562	-1	[M+Na-2H]-	RDOIQAHITMMDAJ-UHFFFAOYSA-N	C29H33ClN2O2	CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	214.2884482
Loperamide|C07080	521.2212562	-1	[M+HCOO]-	RDOIQAHITMMDAJ-UHFFFAOYSA-N	C29H33ClN2O2	CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	215.5432895
Styrene|C07083	103.0553003	-1	[M-H]-	PPBRXRYQALVLMV-UHFFFAOYSA-N	C8H8	C=CC1=CC=CC=C1	Styrenes	116.7763816
Styrene|C07083	125.0373003	-1	[M+Na-2H]-	PPBRXRYQALVLMV-UHFFFAOYSA-N	C8H8	C=CC1=CC=CC=C1	Styrenes	119.1570435
Styrene|C07083	149.0608003	-1	[M+HCOO]-	PPBRXRYQALVLMV-UHFFFAOYSA-N	C8H8	C=CC1=CC=CC=C1	Styrenes	121.8132118
Styrene-cis-2,3-dihydrodiol|C07084	137.0607796	-1	[M-H]-	VQKKVCTZENPFCZ-UHFFFAOYSA-N	C8H10O2	C=CC1=CC=CC(C1O)O	1,2-diols	127.1521262
Styrene-cis-2,3-dihydrodiol|C07084	159.0427796	-1	[M+Na-2H]-	VQKKVCTZENPFCZ-UHFFFAOYSA-N	C8H10O2	C=CC1=CC=CC(C1O)O	1,2-diols	128.8626916
Styrene-cis-2,3-dihydrodiol|C07084	183.0662796	-1	[M+HCOO]-	VQKKVCTZENPFCZ-UHFFFAOYSA-N	C8H10O2	C=CC1=CC=CC(C1O)O	1,2-diols	130.7970476
3-Vinylcatechol|C07085	135.0451296	-1	[M-H]-	PAPAWUGOOGNNAR-UHFFFAOYSA-N	C8H8O2	C=CC1=C(C(=CC=C1)O)O	Catechols	123.1596029
3-Vinylcatechol|C07085	157.0271296	-1	[M+Na-2H]-	PAPAWUGOOGNNAR-UHFFFAOYSA-N	C8H8O2	C=CC1=C(C(=CC=C1)O)O	Catechols	124.7467482
3-Vinylcatechol|C07085	181.0506296	-1	[M+HCOO]-	PAPAWUGOOGNNAR-UHFFFAOYSA-N	C8H8O2	C=CC1=C(C(=CC=C1)O)O	Catechols	126.5443823
Phenylacetic acid|C07086	135.0451296	-1	[M-H]-	WLJVXDMOQOGPHL-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)CC(=O)O	Benzene and substituted derivatives	125.7925686
Phenylacetic acid|C07086	157.0271296	-1	[M+Na-2H]-	WLJVXDMOQOGPHL-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)CC(=O)O	Benzene and substituted derivatives	127.3888624
Phenylacetic acid|C07086	181.0506296	-1	[M+HCOO]-	WLJVXDMOQOGPHL-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)CC(=O)O	Benzene and substituted derivatives	129.1980209
2-Hydroxy-6-oxoocta-2,4,7-trienoate|C07087	167.0349588	-1	[M-H]-	BJIODCHLKBGSCT-BZDQXIRASA-N	C8H8O4	C=CC(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	132.3935903
2-Hydroxy-6-oxoocta-2,4,7-trienoate|C07087	189.0169588	-1	[M+Na-2H]-	BJIODCHLKBGSCT-BZDQXIRASA-N	C8H8O4	C=CC(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	133.7832974
2-Hydroxy-6-oxoocta-2,4,7-trienoate|C07087	213.0404588	-1	[M+HCOO]-	BJIODCHLKBGSCT-BZDQXIRASA-N	C8H8O4	C=CC(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	135.3806644
4-Chlorophenoxyacetate|C07088	185.0010718	-1	[M-H]-	SODPIMGUZLOIPE-UHFFFAOYSA-N	C8H7ClO3	C1=CC(=CC=C1OCC(=O)O)Cl	Chlorophenoxyacetates	135.3693833
4-Chlorophenoxyacetate|C07088	206.9830718	-1	[M+Na-2H]-	SODPIMGUZLOIPE-UHFFFAOYSA-N	C8H7ClO3	C1=CC(=CC=C1OCC(=O)O)Cl	Chlorophenoxyacetates	136.433143
4-Chlorophenoxyacetate|C07088	231.0065718	-1	[M+HCOO]-	SODPIMGUZLOIPE-UHFFFAOYSA-N	C8H7ClO3	C1=CC(=CC=C1OCC(=O)O)Cl	Chlorophenoxyacetates	137.668054
5-Chloro-2-hydroxymuconic semialdehyde|C07089	174.9803364	-1	[M-H]-	MKQLZCILXXKHEB-XLFBNKDWSA-N	C6H5ClO4	C(=C/C(=O)C(=O)O)\C(=C\O)\Cl	Medium-chain keto acids and derivatives	131.4216018
5-Chloro-2-hydroxymuconic semialdehyde|C07089	196.9623364	-1	[M+Na-2H]-	MKQLZCILXXKHEB-XLFBNKDWSA-N	C6H5ClO4	C(=C/C(=O)C(=O)O)\C(=C\O)\Cl	Medium-chain keto acids and derivatives	133.1999589
5-Chloro-2-hydroxymuconic semialdehyde|C07089	220.9858364	-1	[M+HCOO]-	MKQLZCILXXKHEB-XLFBNKDWSA-N	C6H5ClO4	C(=C/C(=O)C(=O)O)\C(=C\O)\Cl	Medium-chain keto acids and derivatives	135.2111119
Protoanemonin|C07090	95.0138294	-1	[M-H]-	RNYZJZKPGHQTJR-UHFFFAOYSA-N	C5H4O2	C=C1C=CC(=O)O1	Butenolides	116.0728295
Protoanemonin|C07090	116.9958294	-1	[M+Na-2H]-	RNYZJZKPGHQTJR-UHFFFAOYSA-N	C5H4O2	C=C1C=CC(=O)O1	Butenolides	119.0673887
Protoanemonin|C07090	141.0193294	-1	[M+HCOO]-	RNYZJZKPGHQTJR-UHFFFAOYSA-N	C5H4O2	C=C1C=CC(=O)O1	Butenolides	122.3830856
cis-Acetylacrylate|C07091	113.0243941	-1	[M-H]-	XGTKSWVCNVUVHG-IHWYPQMZSA-N	C5H6O3	CC(=O)/C=C\C(=O)O	Short-chain keto acids and derivatives	123.0116149
cis-Acetylacrylate|C07091	135.0063941	-1	[M+Na-2H]-	XGTKSWVCNVUVHG-IHWYPQMZSA-N	C5H6O3	CC(=O)/C=C\C(=O)O	Short-chain keto acids and derivatives	126.161489
cis-Acetylacrylate|C07091	159.0298941	-1	[M+HCOO]-	XGTKSWVCNVUVHG-IHWYPQMZSA-N	C5H6O3	CC(=O)/C=C\C(=O)O	Short-chain keto acids and derivatives	129.6514978
1,4-Dichlorobenzene|C07092	144.9617055	-1	[M-H]-	OCJBOOLMMGQPQU-UHFFFAOYSA-N	C6H4Cl2	C1=CC(=CC=C1Cl)Cl	Dichlorobenzenes	118.1030195
1,4-Dichlorobenzene|C07092	166.9437055	-1	[M+Na-2H]-	OCJBOOLMMGQPQU-UHFFFAOYSA-N	C6H4Cl2	C1=CC(=CC=C1Cl)Cl	Dichlorobenzenes	120.5107375
1,4-Dichlorobenzene|C07092	190.9672055	-1	[M+HCOO]-	OCJBOOLMMGQPQU-UHFFFAOYSA-N	C6H4Cl2	C1=CC(=CC=C1Cl)Cl	Dichlorobenzenes	123.1925056
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C07093	178.9671848	-1	[M-H]-	NPONHQROCKGAME-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C(C(=C1)Cl)O)O)Cl	Chlorohydrins	131.5334923
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C07093	200.9491848	-1	[M+Na-2H]-	NPONHQROCKGAME-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C(C(=C1)Cl)O)O)Cl	Chlorohydrins	133.3726446
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C07093	224.9726848	-1	[M+HCOO]-	NPONHQROCKGAME-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C(C(=C1)Cl)O)O)Cl	Chlorohydrins	135.4438799
3,6-Dichlorocatechol|C07094	176.9515348	-1	[M-H]-	OLCABUKQCUOXNU-UHFFFAOYSA-N	C6H4Cl2O2	C1=CC(=C(C(=C1Cl)O)O)Cl	3-chlorocatechols	124.848805
3,6-Dichlorocatechol|C07094	198.9335348	-1	[M+Na-2H]-	OLCABUKQCUOXNU-UHFFFAOYSA-N	C6H4Cl2O2	C1=CC(=C(C(=C1Cl)O)O)Cl	3-chlorocatechols	126.4781928
3,6-Dichlorocatechol|C07094	222.9570348	-1	[M+HCOO]-	OLCABUKQCUOXNU-UHFFFAOYSA-N	C6H4Cl2O2	C1=CC(=C(C(=C1Cl)O)O)Cl	3-chlorocatechols	128.3185259
2,5-Dichloro-cis,cis-muconate|C07095	208.941364	-1	[M-H]-	HECLTTZJJYETPR-ZPUQHVIOSA-N	C6H4Cl2O4	C(=C(/Cl)\C(=O)O)\C=C(\Cl)/C(=O)O	Medium-chain fatty acids	135.3362728
2,5-Dichloro-cis,cis-muconate|C07095	230.923364	-1	[M+Na-2H]-	HECLTTZJJYETPR-ZPUQHVIOSA-N	C6H4Cl2O4	C(=C(/Cl)\C(=O)O)\C=C(\Cl)/C(=O)O	Medium-chain fatty acids	136.8295841
2,5-Dichloro-cis,cis-muconate|C07095	254.946864	-1	[M+HCOO]-	HECLTTZJJYETPR-ZPUQHVIOSA-N	C6H4Cl2O4	C(=C(/Cl)\C(=O)O)\C=C(\Cl)/C(=O)O	Medium-chain fatty acids	138.5351676
2,6-Dichlorophenol|C07096	160.9566201	-1	[M-H]-	HOLHYSJJBXSLMV-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C(=C1)Cl)O)Cl	Dichlorobenzenes	120.0819044
2,6-Dichlorophenol|C07096	182.9386201	-1	[M+Na-2H]-	HOLHYSJJBXSLMV-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C(=C1)Cl)O)Cl	Dichlorobenzenes	122.0784889
2,6-Dichlorophenol|C07096	206.9621201	-1	[M+HCOO]-	HOLHYSJJBXSLMV-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C(=C1)Cl)O)Cl	Dichlorobenzenes	124.3143236
2,6-Dichlorohydroquinone|C07097	176.9515348	-1	[M-H]-	QQAHQUBHRBQWBL-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	124.8391337
2,6-Dichlorohydroquinone|C07097	198.9335348	-1	[M+Na-2H]-	QQAHQUBHRBQWBL-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	126.4691964
2,6-Dichlorohydroquinone|C07097	222.9570348	-1	[M+HCOO]-	QQAHQUBHRBQWBL-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	128.3102624
2,4,6-Trichlorophenol|C07098	194.9176478	-1	[M-H]-	LINPIYWFGCPVIE-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C=C(C(=C1Cl)O)Cl)Cl	P-chlorophenols	122.7110054
2,4,6-Trichlorophenol|C07098	216.8996478	-1	[M+Na-2H]-	LINPIYWFGCPVIE-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C=C(C(=C1Cl)O)Cl)Cl	P-chlorophenols	124.2481536
2,4,6-Trichlorophenol|C07098	240.9231478	-1	[M+HCOO]-	LINPIYWFGCPVIE-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C=C(C(=C1Cl)O)Cl)Cl	P-chlorophenols	125.9893809
2,3,6-Trichlorohydroquinone|C07099	210.9125624	-1	[M-H]-	ZIIRLFNUZROIBX-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	126.6239999
2,3,6-Trichlorohydroquinone|C07099	232.8945624	-1	[M+Na-2H]-	ZIIRLFNUZROIBX-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	127.8696904
2,3,6-Trichlorohydroquinone|C07099	256.9180624	-1	[M+HCOO]-	ZIIRLFNUZROIBX-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	129.2969035
2,4,5-Trichlorophenoxyacetic acid|C07100	252.9231271	-1	[M-H]-	SMYMJHWAQXWPDB-UHFFFAOYSA-N	C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	140.83247
2,4,5-Trichlorophenoxyacetic acid|C07100	274.9051271	-1	[M+Na-2H]-	SMYMJHWAQXWPDB-UHFFFAOYSA-N	C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	141.3834372
2,4,5-Trichlorophenoxyacetic acid|C07100	298.9286271	-1	[M+HCOO]-	SMYMJHWAQXWPDB-UHFFFAOYSA-N	C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	142.0696536
2,4,5-Trichlorophenol|C07101	194.9176478	-1	[M-H]-	LHJGJYXLEPZJPM-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C(=CC(=C1Cl)Cl)Cl)O	P-chlorophenols	122.7110054
2,4,5-Trichlorophenol|C07101	216.8996478	-1	[M+Na-2H]-	LHJGJYXLEPZJPM-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C(=CC(=C1Cl)Cl)Cl)O	P-chlorophenols	124.2481536
2,4,5-Trichlorophenol|C07101	240.9231478	-1	[M+HCOO]-	LHJGJYXLEPZJPM-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C(=CC(=C1Cl)Cl)Cl)O	P-chlorophenols	125.9893809
5-Chloro-1,2,4-trihydroxybenzene|C07102	158.9854217	-1	[M-H]-	RSJCPOVKDYSWAP-UHFFFAOYSA-N	C6H5ClO3	C1=C(C(=CC(=C1O)Cl)O)O	Hydroxyquinols and derivatives	124.9149529
5-Chloro-1,2,4-trihydroxybenzene|C07102	180.9674217	-1	[M+Na-2H]-	RSJCPOVKDYSWAP-UHFFFAOYSA-N	C6H5ClO3	C1=C(C(=CC(=C1O)Cl)O)O	Hydroxyquinols and derivatives	126.5872197
5-Chloro-1,2,4-trihydroxybenzene|C07102	204.9909217	-1	[M+HCOO]-	RSJCPOVKDYSWAP-UHFFFAOYSA-N	C6H5ClO3	C1=C(C(=CC(=C1O)Cl)O)O	Hydroxyquinols and derivatives	128.472923
2-Hydroxy-1,4-benzoquinone|C07103	123.008744	-1	[M-H]-	GPLIMIJPIZGPIF-UHFFFAOYSA-N	C6H4O3	C1=CC(=O)C(=CC1=O)O	P-benzoquinones	120.5201935
2-Hydroxy-1,4-benzoquinone|C07103	144.990744	-1	[M+Na-2H]-	GPLIMIJPIZGPIF-UHFFFAOYSA-N	C6H4O3	C1=CC(=O)C(=CC1=O)O	P-benzoquinones	122.5331663
2-Hydroxy-1,4-benzoquinone|C07103	169.014244	-1	[M+HCOO]-	GPLIMIJPIZGPIF-UHFFFAOYSA-N	C6H4O3	C1=CC(=O)C(=CC1=O)O	P-benzoquinones	124.7841128
Loxapine|C07104	326.10654	-1	[M-H]-	XJGVXQDUIWGIRW-UHFFFAOYSA-N	C18H18ClN3O	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	Dibenzoxazepines	177.9229574
Loxapine|C07104	348.08854	-1	[M+Na-2H]-	XJGVXQDUIWGIRW-UHFFFAOYSA-N	C18H18ClN3O	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	Dibenzoxazepines	177.2114238
Loxapine|C07104	372.11204	-1	[M+HCOO]-	XJGVXQDUIWGIRW-UHFFFAOYSA-N	C18H18ClN3O	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	Dibenzoxazepines	176.560669
Lys-vasopressin|C07105	1054.424407	-1	[M-H]-	BJFIDCADFRDPIO-UHFFFAOYSA-N	C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	Oligopeptides	286.5426764
Lys-vasopressin|C07105	1076.406407	-1	[M+Na-2H]-	BJFIDCADFRDPIO-UHFFFAOYSA-N	C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	Oligopeptides	291.764848
Lys-vasopressin|C07105	1100.429907	-1	[M+HCOO]-	BJFIDCADFRDPIO-UHFFFAOYSA-N	C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	Oligopeptides	297.4800792
Mafenide|C07106	185.0389986	-1	[M-H]-	TYMRLRRVMHJFTF-UHFFFAOYSA-N	C7H10N2O2S	C1=CC(=CC=C1CN)S(=O)(=O)N	Benzenesulfonamides	136.2603393
Mafenide|C07106	207.0209986	-1	[M+Na-2H]-	TYMRLRRVMHJFTF-UHFFFAOYSA-N	C7H10N2O2S	C1=CC(=CC=C1CN)S(=O)(=O)N	Benzenesulfonamides	137.4347814
Mafenide|C07106	231.0444986	-1	[M+HCOO]-	TYMRLRRVMHJFTF-UHFFFAOYSA-N	C7H10N2O2S	C1=CC(=CC=C1CN)S(=O)(=O)N	Benzenesulfonamides	138.7934319
Maprotiline|C07107	276.1757499	-1	[M-H]-	QSLMDECMDJKHMQ-UHFFFAOYSA-N	C20H23N	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	Anthracenes	176.3752307
Maprotiline|C07107	298.1577499	-1	[M+Na-2H]-	QSLMDECMDJKHMQ-UHFFFAOYSA-N	C20H23N	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	Anthracenes	175.9786709
Maprotiline|C07107	322.1812499	-1	[M+HCOO]-	QSLMDECMDJKHMQ-UHFFFAOYSA-N	C20H23N	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	Anthracenes	175.6735202
Tamoxifen|C07108	370.2176148	-1	[M-H]-	NKANXQFJJICGDU-QPLCGJKRSA-N	C26H29NO	CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3	Stilbenes	198.3292756
Tamoxifen|C07108	392.1996148	-1	[M+Na-2H]-	NKANXQFJJICGDU-QPLCGJKRSA-N	C26H29NO	CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3	Stilbenes	198.0909586
Tamoxifen|C07108	416.2231148	-1	[M+HCOO]-	NKANXQFJJICGDU-QPLCGJKRSA-N	C26H29NO	CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3	Stilbenes	197.9880555
Ethylbenzene|C07111	105.0709504	-1	[M-H]-	YNQLUTRBYVCPMQ-UHFFFAOYSA-N	C8H10	CCC1=CC=CC=C1	Benzene and substituted derivatives	121.2725354
Ethylbenzene|C07111	127.0529504	-1	[M+Na-2H]-	YNQLUTRBYVCPMQ-UHFFFAOYSA-N	C8H10	CCC1=CC=CC=C1	Benzene and substituted derivatives	123.751307
Ethylbenzene|C07111	151.0764504	-1	[M+HCOO]-	YNQLUTRBYVCPMQ-UHFFFAOYSA-N	C8H10	CCC1=CC=CC=C1	Benzene and substituted derivatives	126.5169082
1-Phenylethanol|C07112	121.065865	-1	[M-H]-	WAPNOHKVXSQRPX-UHFFFAOYSA-N	C8H10O	CC(C1=CC=CC=C1)O	Benzene and substituted derivatives	124.7813318
1-Phenylethanol|C07112	143.047865	-1	[M+Na-2H]-	WAPNOHKVXSQRPX-UHFFFAOYSA-N	C8H10O	CC(C1=CC=CC=C1)O	Benzene and substituted derivatives	126.8667734
1-Phenylethanol|C07112	167.071365	-1	[M+HCOO]-	WAPNOHKVXSQRPX-UHFFFAOYSA-N	C8H10O	CC(C1=CC=CC=C1)O	Benzene and substituted derivatives	129.206846
Acetophenone|C07113	119.0502149	-1	[M-H]-	KWOLFJPFCHCOCG-UHFFFAOYSA-N	C8H8O	CC(=O)C1=CC=CC=C1	Alkyl-phenylketones	122.3453702
Acetophenone|C07113	141.0322149	-1	[M+Na-2H]-	KWOLFJPFCHCOCG-UHFFFAOYSA-N	C8H8O	CC(=O)C1=CC=CC=C1	Alkyl-phenylketones	124.3577164
Acetophenone|C07113	165.0557149	-1	[M+HCOO]-	KWOLFJPFCHCOCG-UHFFFAOYSA-N	C8H8O	CC(=O)C1=CC=CC=C1	Alkyl-phenylketones	126.6163206
3-Oxo-3-phenylpropanoate|C07114	163.0400442	-1	[M-H]-	HXUIDZOMTRMIOE-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)C(=O)CC(=O)O	Alkyl-phenylketones	132.33091
3-Oxo-3-phenylpropanoate|C07114	185.0220442	-1	[M+Na-2H]-	HXUIDZOMTRMIOE-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)C(=O)CC(=O)O	Alkyl-phenylketones	133.275516
3-Oxo-3-phenylpropanoate|C07114	209.0455442	-1	[M+HCOO]-	HXUIDZOMTRMIOE-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)C(=O)CC(=O)O	Alkyl-phenylketones	134.3847566
Nitrogen mustard|C07115	154.0195548	-1	[M-H]-	HAWPXGHAZFHHAD-UHFFFAOYSA-N	C5H11Cl2N	CN(CCCl)CCCl	Nitrogen mustard compounds	136.1154278
Nitrogen mustard|C07115	176.0015548	-1	[M+Na-2H]-	HAWPXGHAZFHHAD-UHFFFAOYSA-N	C5H11Cl2N	CN(CCCl)CCCl	Nitrogen mustard compounds	139.6016451
Nitrogen mustard|C07115	200.0250548	-1	[M+HCOO]-	HAWPXGHAZFHHAD-UHFFFAOYSA-N	C5H11Cl2N	CN(CCCl)CCCl	Nitrogen mustard compounds	143.4613897
Meclizine|C07116	389.1789768	-1	[M-H]-	OCJYIGYOJCODJL-UHFFFAOYSA-N	C25H27ClN2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	Diphenylmethanes	193.1819578
Meclizine|C07116	411.1609768	-1	[M+Na-2H]-	OCJYIGYOJCODJL-UHFFFAOYSA-N	C25H27ClN2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	Diphenylmethanes	192.4768854
Meclizine|C07116	435.1844768	-1	[M+HCOO]-	OCJYIGYOJCODJL-UHFFFAOYSA-N	C25H27ClN2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	Diphenylmethanes	191.8649317
Meclofenamate|C07117	294.009384	-1	[M-H]-	SBDNJUWAMKYJOX-UHFFFAOYSA-N	C14H11Cl2NO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	Aminobenzoic acids	155.0395482
Meclofenamate|C07117	315.991384	-1	[M+Na-2H]-	SBDNJUWAMKYJOX-UHFFFAOYSA-N	C14H11Cl2NO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	Aminobenzoic acids	154.2994303
Meclofenamate|C07117	340.014884	-1	[M+HCOO]-	SBDNJUWAMKYJOX-UHFFFAOYSA-N	C14H11Cl2NO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	Aminobenzoic acids	153.6000532
Benzoylacetyl-CoA|C07118	912.1446887	-1	[M-H]-	NHDPIYICCBKNNJ-FUEUKBNZSA-N	C30H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4)O	3-oxo-acyl CoAs	260.766781
Benzoylacetyl-CoA|C07118	934.1266887	-1	[M+Na-2H]-	NHDPIYICCBKNNJ-FUEUKBNZSA-N	C30H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4)O	3-oxo-acyl CoAs	265.3927244
Benzoylacetyl-CoA|C07118	958.1501887	-1	[M+HCOO]-	NHDPIYICCBKNNJ-FUEUKBNZSA-N	C30H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4)O	3-oxo-acyl CoAs	270.4909213
Medroxyprogesterone|C07119	343.2278451	-1	[M-H]-	FRQMUZJSZHZSGN-HBNHAYAOSA-N	C22H32O3	C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	192.0240196
Medroxyprogesterone|C07119	365.2098451	-1	[M+Na-2H]-	FRQMUZJSZHZSGN-HBNHAYAOSA-N	C22H32O3	C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	192.5805258
Medroxyprogesterone|C07119	389.2333451	-1	[M+HCOO]-	FRQMUZJSZHZSGN-HBNHAYAOSA-N	C22H32O3	C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	193.3399659
Megestrol|C07120	341.2121951	-1	[M-H]-	VXIMPSPISRVBPZ-NWUMPJBXSA-N	C22H30O3	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C	NA	192.1038287
Megestrol|C07120	363.1941951	-1	[M+Na-2H]-	VXIMPSPISRVBPZ-NWUMPJBXSA-N	C22H30O3	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C	NA	192.5251468
Megestrol|C07120	387.2176951	-1	[M+HCOO]-	VXIMPSPISRVBPZ-NWUMPJBXSA-N	C22H30O3	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C	NA	193.1358521
Melphalan|C07122	303.0672333	-1	[M-H]-	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	C13H18Cl2N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl	Phenylalanine and derivatives	167.5318107
Melphalan|C07122	325.0492333	-1	[M+Na-2H]-	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	C13H18Cl2N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl	Phenylalanine and derivatives	168.0290335
Melphalan|C07122	349.0727333	-1	[M+HCOO]-	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	C13H18Cl2N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl	Phenylalanine and derivatives	168.6921818
2-Hydroxy-6-oxo-octa-2,4-dienoate|C07123	169.0506089	-1	[M-H]-	UYUFTVIQTSWWST-QVXLNCAUSA-N	C8H10O4	CCC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	135.2885339
2-Hydroxy-6-oxo-octa-2,4-dienoate|C07123	191.0326089	-1	[M+Na-2H]-	UYUFTVIQTSWWST-QVXLNCAUSA-N	C8H10O4	CCC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	136.7619254
2-Hydroxy-6-oxo-octa-2,4-dienoate|C07123	215.0561089	-1	[M+HCOO]-	UYUFTVIQTSWWST-QVXLNCAUSA-N	C8H10O4	CCC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	138.4528385
Tamsulosin|C07124	407.1645932	-1	[M-H]-	DRHKJLXJIQTDTD-OAHLLOKOSA-N	C20H28N2O5S	CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	Amphetamines and derivatives	194.5757073
Tamsulosin|C07124	429.1465932	-1	[M+Na-2H]-	DRHKJLXJIQTDTD-OAHLLOKOSA-N	C20H28N2O5S	CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	Amphetamines and derivatives	195.3935041
Tamsulosin|C07124	453.1700932	-1	[M+HCOO]-	DRHKJLXJIQTDTD-OAHLLOKOSA-N	C20H28N2O5S	CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	Amphetamines and derivatives	196.4347918
Temazepam|C07125	299.0592554	-1	[M-H]-	SEQDDYPDSLOBDC-UHFFFAOYSA-N	C16H13ClN2O2	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	1,4-benzodiazepines	168.5489124
Temazepam|C07125	321.0412554	-1	[M+Na-2H]-	SEQDDYPDSLOBDC-UHFFFAOYSA-N	C16H13ClN2O2	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	1,4-benzodiazepines	167.9474848
Temazepam|C07125	345.0647554	-1	[M+HCOO]-	SEQDDYPDSLOBDC-UHFFFAOYSA-N	C16H13ClN2O2	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	1,4-benzodiazepines	167.4145707
Menadiol|C07126	173.0607796	-1	[M-H]-	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	C11H10O2	CC1=C(C2=CC=CC=C2C(=C1)O)O	Naphthols and derivatives	135.5386655
Menadiol|C07126	195.0427796	-1	[M+Na-2H]-	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	C11H10O2	CC1=C(C2=CC=CC=C2C(=C1)O)O	Naphthols and derivatives	135.8300445
Menadiol|C07126	219.0662796	-1	[M+HCOO]-	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	C11H10O2	CC1=C(C2=CC=CC=C2C(=C1)O)O	Naphthols and derivatives	136.231198
Terazosin|C07127	386.1833545	-1	[M-H]-	VCKUSRYTPJJLNI-UHFFFAOYSA-N	C19H25N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	N-arylpiperazines	189.8734508
Terazosin|C07127	408.1653545	-1	[M+Na-2H]-	VCKUSRYTPJJLNI-UHFFFAOYSA-N	C19H25N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	N-arylpiperazines	190.1748991
Terazosin|C07127	432.1888545	-1	[M+HCOO]-	VCKUSRYTPJJLNI-UHFFFAOYSA-N	C19H25N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	N-arylpiperazines	190.6462576
Meperidine|C07128	246.1499291	-1	[M-H]-	XADCESSVHJOZHK-UHFFFAOYSA-N	C15H21NO2	CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	Phenylpiperidines	163.5401215
Meperidine|C07128	268.1319291	-1	[M+Na-2H]-	XADCESSVHJOZHK-UHFFFAOYSA-N	C15H21NO2	CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	Phenylpiperidines	163.6933453
Meperidine|C07128	292.1554291	-1	[M+HCOO]-	XADCESSVHJOZHK-UHFFFAOYSA-N	C15H21NO2	CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	Phenylpiperidines	163.9737179
Terbutaline|C07129	224.1291936	-1	[M-H]-	XWTYSIMOBUGWOL-UHFFFAOYSA-N	C12H19NO3	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	154.0628356
Terbutaline|C07129	246.1111936	-1	[M+Na-2H]-	XWTYSIMOBUGWOL-UHFFFAOYSA-N	C12H19NO3	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	154.7634463
Terbutaline|C07129	270.1346936	-1	[M+HCOO]-	XWTYSIMOBUGWOL-UHFFFAOYSA-N	C12H19NO3	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	155.629961
Theophylline|C07130	179.0574256	-1	[M-H]-	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	C7H8N4O2	CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	135.6412259
Theophylline|C07130	201.0394256	-1	[M+Na-2H]-	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	C7H8N4O2	CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	136.217194
Theophylline|C07130	225.0629256	-1	[M+HCOO]-	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	C7H8N4O2	CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	136.9177301
Thiabendazole|C07131	200.0287683	-1	[M-H]-	WJCNZQLZVWNLKY-UHFFFAOYSA-N	C10H7N3S	C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3	Benzimidazoles	142.681428
Thiabendazole|C07131	222.0107683	-1	[M+Na-2H]-	WJCNZQLZVWNLKY-UHFFFAOYSA-N	C10H7N3S	C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3	Benzimidazoles	142.5469098
Thiabendazole|C07131	246.0342683	-1	[M+HCOO]-	WJCNZQLZVWNLKY-UHFFFAOYSA-N	C10H7N3S	C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3	Benzimidazoles	142.4824709
Thiethylperazine|C07132	398.1729902	-1	[M-H]-	XCTYLCDETUVOIP-UHFFFAOYSA-N	C22H29N3S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C	Phenothiazines	187.870131
Thiethylperazine|C07132	420.1549902	-1	[M+Na-2H]-	XCTYLCDETUVOIP-UHFFFAOYSA-N	C22H29N3S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C	Phenothiazines	187.7275579
Thiethylperazine|C07132	444.1784902	-1	[M+HCOO]-	XCTYLCDETUVOIP-UHFFFAOYSA-N	C22H29N3S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C	Phenothiazines	187.7167131
Ticarcillin|C07139	383.0376784	-1	[M-H]-	OHKOGUYZJXTSFX-KZFFXBSXSA-N	C15H16N2O6S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C	Dipeptides	179.8521885
Ticarcillin|C07139	405.0196784	-1	[M+Na-2H]-	OHKOGUYZJXTSFX-KZFFXBSXSA-N	C15H16N2O6S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C	Dipeptides	179.8168172
Ticarcillin|C07139	429.0431784	-1	[M+HCOO]-	OHKOGUYZJXTSFX-KZFFXBSXSA-N	C15H16N2O6S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C	Dipeptides	179.9092854
Ticlopidine|C07140	262.0462482	-1	[M-H]-	PHWBOXQYWZNQIN-UHFFFAOYSA-N	C14H14ClNS	C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl	Thienopyridines	159.2637774
Ticlopidine|C07140	284.0282482	-1	[M+Na-2H]-	PHWBOXQYWZNQIN-UHFFFAOYSA-N	C14H14ClNS	C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl	Thienopyridines	158.9214893
Ticlopidine|C07140	308.0517482	-1	[M+HCOO]-	PHWBOXQYWZNQIN-UHFFFAOYSA-N	C14H14ClNS	C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl	Thienopyridines	158.6563341
Timolol|C07141	315.1496118	-1	[M-H]-	BLJRIMJGRPQVNF-JTQLQIEISA-N	C13H24N4O3S	CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O	Dialkylarylamines	172.87907
Timolol|C07141	337.1316118	-1	[M+Na-2H]-	BLJRIMJGRPQVNF-JTQLQIEISA-N	C13H24N4O3S	CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O	Dialkylarylamines	173.4355867
Timolol|C07141	361.1551118	-1	[M+HCOO]-	BLJRIMJGRPQVNF-JTQLQIEISA-N	C13H24N4O3S	CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O	Dialkylarylamines	174.1639513
Tocainide|C07142	191.1189633	-1	[M-H]-	BUJAGSGYPOAWEI-UHFFFAOYSA-N	C11H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C(C)N	m-Xylenes	145.7820268
Tocainide|C07142	213.1009633	-1	[M+Na-2H]-	BUJAGSGYPOAWEI-UHFFFAOYSA-N	C11H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C(C)N	m-Xylenes	146.701204
Tocainide|C07142	237.1244633	-1	[M+HCOO]-	BUJAGSGYPOAWEI-UHFFFAOYSA-N	C11H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C(C)N	m-Xylenes	147.7931173
Mesoridazine|C07143	385.1413557	-1	[M-H]-	SLVMESMUVMCQIY-UHFFFAOYSA-N	C21H26N2OS2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C	Phenothiazines	189.4254951
Mesoridazine|C07143	407.1233557	-1	[M+Na-2H]-	SLVMESMUVMCQIY-UHFFFAOYSA-N	C21H26N2OS2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C	Phenothiazines	189.5544468
Mesoridazine|C07143	431.1468557	-1	[M+HCOO]-	SLVMESMUVMCQIY-UHFFFAOYSA-N	C21H26N2OS2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C	Phenothiazines	189.8389012
Metaproterenol|C07144	210.1135435	-1	[M-H]-	LMOINURANNBYCM-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	149.509434
Metaproterenol|C07144	232.0955435	-1	[M+Na-2H]-	LMOINURANNBYCM-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	150.2732488
Metaproterenol|C07144	256.1190435	-1	[M+HCOO]-	LMOINURANNBYCM-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	151.2035554
Metaraminol|C07146	166.0873288	-1	[M-H]-	WXFIGDLSSYIKKV-RCOVLWMOSA-N	C9H13NO2	C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N	Phenylpropanes	136.1117588
Metaraminol|C07146	188.0693288	-1	[M+Na-2H]-	WXFIGDLSSYIKKV-RCOVLWMOSA-N	C9H13NO2	C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N	Phenylpropanes	137.2946029
Metaraminol|C07146	212.0928288	-1	[M+HCOO]-	WXFIGDLSSYIKKV-RCOVLWMOSA-N	C9H13NO2	C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N	Phenylpropanes	138.6671912
Tolazoline|C07147	159.0927485	-1	[M-H]-	JIVZKJJQOZQXQB-UHFFFAOYSA-N	C10H12N2	C1CN=C(N1)CC2=CC=CC=C2	Benzene and substituted derivatives	137.6509389
Tolazoline|C07147	181.0747485	-1	[M+Na-2H]-	JIVZKJJQOZQXQB-UHFFFAOYSA-N	C10H12N2	C1CN=C(N1)CC2=CC=CC=C2	Benzene and substituted derivatives	138.3844857
Tolazoline|C07147	205.0982485	-1	[M+HCOO]-	JIVZKJJQOZQXQB-UHFFFAOYSA-N	C10H12N2	C1CN=C(N1)CC2=CC=CC=C2	Benzene and substituted derivatives	139.2658142
Tolbutamide|C07148	269.0965136	-1	[M-H]-	JLRGJRBPOGGCBT-UHFFFAOYSA-N	C12H18N2O3S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	Benzenesulfonamides	161.8209373
Tolbutamide|C07148	291.0785136	-1	[M+Na-2H]-	JLRGJRBPOGGCBT-UHFFFAOYSA-N	C12H18N2O3S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	Benzenesulfonamides	162.3820511
Tolbutamide|C07148	315.1020136	-1	[M+HCOO]-	JLRGJRBPOGGCBT-UHFFFAOYSA-N	C12H18N2O3S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	Benzenesulfonamides	163.1059697
Tolmetin|C07149	256.0978935	-1	[M-H]-	UPSPUYADGBWSHF-UHFFFAOYSA-N	C15H15NO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O	Aryl-phenylketones	161.8017884
Tolmetin|C07149	278.0798935	-1	[M+Na-2H]-	UPSPUYADGBWSHF-UHFFFAOYSA-N	C15H15NO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O	Aryl-phenylketones	161.6048213
Tolmetin|C07149	302.1033935	-1	[M+HCOO]-	UPSPUYADGBWSHF-UHFFFAOYSA-N	C15H15NO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O	Aryl-phenylketones	161.5166308
Metformin|C07151	128.0941454	-1	[M-H]-	XZWYZXLIPXDOLR-UHFFFAOYSA-N	C4H11N5	CN(C)C(=N)N=C(N)N	Biguanides	126.6527391
Metformin|C07151	150.0761454	-1	[M+Na-2H]-	XZWYZXLIPXDOLR-UHFFFAOYSA-N	C4H11N5	CN(C)C(=N)N=C(N)N	Biguanides	129.6973336
Metformin|C07151	174.0996454	-1	[M+HCOO]-	XZWYZXLIPXDOLR-UHFFFAOYSA-N	C4H11N5	CN(C)C(=N)N=C(N)N	Biguanides	133.0700495
Tramadol|C07153	262.1812292	-1	[M-H]-	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	C16H25NO2	CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O	Anisoles	169.2674991
Tramadol|C07153	284.1632292	-1	[M+Na-2H]-	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	C16H25NO2	CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O	Anisoles	169.7237224
Tramadol|C07153	308.1867292	-1	[M+HCOO]-	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	C16H25NO2	CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O	Anisoles	170.3451051
Tranylcypromine|C07155	132.0818494	-1	[M-H]-	AELCINSCMGFISI-YGPZHTELSA-N	C9H11N	C1[C@H](C1C2=CC=CC=C2)N	Aralkylamines	129.971033
Tranylcypromine|C07155	154.0638494	-1	[M+Na-2H]-	AELCINSCMGFISI-YGPZHTELSA-N	C9H11N	C1[C@H](C1C2=CC=CC=C2)N	Aralkylamines	131.2199702
Tranylcypromine|C07155	178.0873494	-1	[M+HCOO]-	AELCINSCMGFISI-YGPZHTELSA-N	C9H11N	C1[C@H](C1C2=CC=CC=C2)N	Aralkylamines	132.6541798
Trazodone|C07156	370.1439882	-1	[M-H]-	PHLBKPHSAVXXEF-UHFFFAOYSA-N	C19H22ClN5O	C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	Phenylpiperazines	186.8646763
Trazodone|C07156	392.1259882	-1	[M+Na-2H]-	PHLBKPHSAVXXEF-UHFFFAOYSA-N	C19H22ClN5O	C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	Phenylpiperazines	186.5580771
Trazodone|C07156	416.1494882	-1	[M+HCOO]-	PHLBKPHSAVXXEF-UHFFFAOYSA-N	C19H22ClN5O	C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	Phenylpiperazines	186.3628701
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetate|C07159	181.0869944	-1	[M-H]-	UJJNLVMCZZZXFW-UHFFFAOYSA-N	C10H14O3	CC1=CC(=O)C(C1(C)C)CC(=O)O	Monocyclic monoterpenoids	141.0231085
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetate|C07159	203.0689944	-1	[M+Na-2H]-	UJJNLVMCZZZXFW-UHFFFAOYSA-N	C10H14O3	CC1=CC(=O)C(C1(C)C)CC(=O)O	Monocyclic monoterpenoids	142.0619729
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetate|C07159	227.0924944	-1	[M+HCOO]-	UJJNLVMCZZZXFW-UHFFFAOYSA-N	C10H14O3	CC1=CC(=O)C(C1(C)C)CC(=O)O	Monocyclic monoterpenoids	143.2806272
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA|C07160	930.191639	-1	[M-H]-	QRPFCCJPSQOMPY-WNZSEHGDSA-N	C31H48N7O18P3S	CC1=CC(=O)[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	262.4397546
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA|C07160	952.173639	-1	[M+Na-2H]-	QRPFCCJPSQOMPY-WNZSEHGDSA-N	C31H48N7O18P3S	CC1=CC(=O)[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	267.2901342
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA|C07160	976.197139	-1	[M+HCOO]-	QRPFCCJPSQOMPY-WNZSEHGDSA-N	C31H48N7O18P3S	CC1=CC(=O)[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	272.6217408
Methadone|C07163	308.2019647	-1	[M-H]-	USSIQXCVUWKGNF-UHFFFAOYSA-N	C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	184.365154
Methadone|C07163	330.1839647	-1	[M+Na-2H]-	USSIQXCVUWKGNF-UHFFFAOYSA-N	C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	184.5395216
Methadone|C07163	354.2074647	-1	[M+HCOO]-	USSIQXCVUWKGNF-UHFFFAOYSA-N	C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	184.8656218
Methamphetamine|C07164	148.1131496	-1	[M-H]-	MYWUZJCMWCOHBA-VIFPVBQESA-N	C10H15N	C[C@@H](CC1=CC=CC=C1)NC	Amphetamines and derivatives	136.2884903
Methamphetamine|C07164	170.0951496	-1	[M+Na-2H]-	MYWUZJCMWCOHBA-VIFPVBQESA-N	C10H15N	C[C@@H](CC1=CC=CC=C1)NC	Amphetamines and derivatives	137.794092
Methamphetamine|C07164	194.1186496	-1	[M+HCOO]-	MYWUZJCMWCOHBA-VIFPVBQESA-N	C10H15N	C[C@@H](CC1=CC=CC=C1)NC	Amphetamines and derivatives	139.5187609
Triclofos|C07165	226.8839783	-1	[M-H]-	YYQRGCZGSFRBAM-UHFFFAOYSA-N	C2H4Cl3O4P	C(C(Cl)(Cl)Cl)OP(=O)(O)O	Monoalkyl phosphates	137.5770182
Triclofos|C07165	248.8659783	-1	[M+Na-2H]-	YYQRGCZGSFRBAM-UHFFFAOYSA-N	C2H4Cl3O4P	C(C(Cl)(Cl)Cl)OP(=O)(O)O	Monoalkyl phosphates	140.0426338
Triclofos|C07165	272.8894783	-1	[M+HCOO]-	YYQRGCZGSFRBAM-UHFFFAOYSA-N	C2H4Cl3O4P	C(C(Cl)(Cl)Cl)OP(=O)(O)O	Monoalkyl phosphates	142.7914196
Trientine|C07166	145.1458467	-1	[M-H]-	VILCJCGEZXAXTO-UHFFFAOYSA-N	C6H18N4	C(CNCCNCCN)N	Dialkylamines	134.788639
Trientine|C07166	167.1278467	-1	[M+Na-2H]-	VILCJCGEZXAXTO-UHFFFAOYSA-N	C6H18N4	C(CNCCNCCN)N	Dialkylamines	137.2914246
Trientine|C07166	191.1513467	-1	[M+HCOO]-	VILCJCGEZXAXTO-UHFFFAOYSA-N	C6H18N4	C(CNCCNCCN)N	Dialkylamines	140.0916311
Trifluoperazine|C07168	406.1570036	-1	[M-H]-	ZEWQUBUPAILYHI-UHFFFAOYSA-N	C21H24F3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	189.2393485
Trifluoperazine|C07168	428.1390036	-1	[M+Na-2H]-	ZEWQUBUPAILYHI-UHFFFAOYSA-N	C21H24F3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	188.66313
Trifluoperazine|C07168	452.1625036	-1	[M+HCOO]-	ZEWQUBUPAILYHI-UHFFFAOYSA-N	C21H24F3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	188.1796172
Trihexyphenidyl|C07171	300.2332649	-1	[M-H]-	HWHLPVGTWGOCJO-UHFFFAOYSA-N	C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	Aralkylamines	179.792271
Trihexyphenidyl|C07171	322.2152649	-1	[M+Na-2H]-	HWHLPVGTWGOCJO-UHFFFAOYSA-N	C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	Aralkylamines	180.1269245
Trihexyphenidyl|C07171	346.2387649	-1	[M+HCOO]-	HWHLPVGTWGOCJO-UHFFFAOYSA-N	C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	Aralkylamines	180.6315591
Trimeprazine|C07172	297.1430699	-1	[M-H]-	ZZHLYYDVIOPZBE-UHFFFAOYSA-N	C18H22N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	Phenothiazines	173.958501
Trimeprazine|C07172	319.1250699	-1	[M+Na-2H]-	ZZHLYYDVIOPZBE-UHFFFAOYSA-N	C18H22N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	Phenothiazines	173.4502044
Trimeprazine|C07172	343.1485699	-1	[M+HCOO]-	ZZHLYYDVIOPZBE-UHFFFAOYSA-N	C18H22N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	Phenothiazines	173.0147356
Trimethaphan|C07174	364.1614596	-1	[M-H]-	CHQOEHPMXSHGCL-UHFFFAOYSA-N	C22H25N2OS	C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	Thienoimidazolidines	185.0215053
Trimethaphan|C07174	386.1434596	-1	[M+Na-2H]-	CHQOEHPMXSHGCL-UHFFFAOYSA-N	C22H25N2OS	C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	Thienoimidazolidines	184.7659675
Trimethaphan|C07174	410.1669596	-1	[M+HCOO]-	CHQOEHPMXSHGCL-UHFFFAOYSA-N	C22H25N2OS	C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	Thienoimidazolidines	184.6310018
Methdilazine|C07175	295.1274198	-1	[M-H]-	HTMIBDQKFHUPSX-UHFFFAOYSA-N	C18H20N2S	CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42	Phenothiazines	172.3134499
Methdilazine|C07175	317.1094198	-1	[M+Na-2H]-	HTMIBDQKFHUPSX-UHFFFAOYSA-N	C18H20N2S	CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42	Phenothiazines	171.640704
Methdilazine|C07175	341.1329198	-1	[M+HCOO]-	HTMIBDQKFHUPSX-UHFFFAOYSA-N	C18H20N2S	CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42	Phenothiazines	171.0247968
Methicillin|C07177	379.0969075	-1	[M-H]-	RJQXTJLFIWVMTO-TYNCELHUSA-N	C17H20N2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C	Dipeptides	185.7696221
Methicillin|C07177	401.0789075	-1	[M+Na-2H]-	RJQXTJLFIWVMTO-TYNCELHUSA-N	C17H20N2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C	Dipeptides	185.9021506
Methicillin|C07177	425.1024075	-1	[M+HCOO]-	RJQXTJLFIWVMTO-TYNCELHUSA-N	C17H20N2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C	Dipeptides	186.1805325
Trimethobenzamide|C07178	387.1925222	-1	[M-H]-	FEZBIKUBAYAZIU-UHFFFAOYSA-N	C21H28N2O5	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	N-benzylbenzamides	197.4298465
Trimethobenzamide|C07178	409.1745222	-1	[M+Na-2H]-	FEZBIKUBAYAZIU-UHFFFAOYSA-N	C21H28N2O5	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	N-benzylbenzamides	198.1164102
Trimethobenzamide|C07178	433.1980222	-1	[M+HCOO]-	FEZBIKUBAYAZIU-UHFFFAOYSA-N	C21H28N2O5	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	N-benzylbenzamides	199.0097288
Tripelennamine|C07180	254.1662478	-1	[M-H]-	UFLGIAIHIAPJJC-UHFFFAOYSA-N	C16H21N3	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2	2-benzylaminopyridines	166.3415683
Tripelennamine|C07180	276.1482478	-1	[M+Na-2H]-	UFLGIAIHIAPJJC-UHFFFAOYSA-N	C16H21N3	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2	2-benzylaminopyridines	166.3414079
Tripelennamine|C07180	300.1717478	-1	[M+HCOO]-	UFLGIAIHIAPJJC-UHFFFAOYSA-N	C16H21N3	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2	2-benzylaminopyridines	166.4528853
Tromethamine|C07182	120.0665933	-1	[M-H]-	LENZDBCJOHFCAS-UHFFFAOYSA-N	C4H11NO3	C(C(CO)(CO)N)O	1,2-aminoalcohols	120.4293843
Tromethamine|C07182	142.0485933	-1	[M+Na-2H]-	LENZDBCJOHFCAS-UHFFFAOYSA-N	C4H11NO3	C(C(CO)(CO)N)O	1,2-aminoalcohols	123.7053674
Tromethamine|C07182	166.0720933	-1	[M+HCOO]-	LENZDBCJOHFCAS-UHFFFAOYSA-N	C4H11NO3	C(C(CO)(CO)N)O	1,2-aminoalcohols	127.3306099
Valacyclovir|C07184	359.123981	-1	[M-H]-	ZCDDBUOENGJMLV-QRPNPIFTSA-N	C13H21ClN6O4	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N.Cl	Alpha amino acid esters	180.9670407
Valacyclovir|C07184	381.105981	-1	[M+Na-2H]-	ZCDDBUOENGJMLV-QRPNPIFTSA-N	C13H21ClN6O4	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N.Cl	Alpha amino acid esters	181.5732924
Valacyclovir|C07184	405.129481	-1	[M+HCOO]-	ZCDDBUOENGJMLV-QRPNPIFTSA-N	C13H21ClN6O4	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N.Cl	Alpha amino acid esters	182.362328
Valproic acid|C07185	143.1077299	-1	[M-H]-	NIJJYAXOARWZEE-UHFFFAOYSA-N	C8H16O2	CCCC(CCC)C(=O)O	Methyl-branched fatty acids	136.4110858
Valproic acid|C07185	165.0897299	-1	[M+Na-2H]-	NIJJYAXOARWZEE-UHFFFAOYSA-N	C8H16O2	CCCC(CCC)C(=O)O	Methyl-branched fatty acids	138.789643
Valproic acid|C07185	189.1132299	-1	[M+HCOO]-	NIJJYAXOARWZEE-UHFFFAOYSA-N	C8H16O2	CCCC(CCC)C(=O)O	Methyl-branched fatty acids	141.4613911
Venlafaxine|C07187	276.1968793	-1	[M-H]-	PNVNVHUZROJLTJ-UHFFFAOYSA-N	C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	Anisoles	173.6552259
Venlafaxine|C07187	298.1788793	-1	[M+Na-2H]-	PNVNVHUZROJLTJ-UHFFFAOYSA-N	C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	Anisoles	174.2046661
Venlafaxine|C07187	322.2023793	-1	[M+HCOO]-	PNVNVHUZROJLTJ-UHFFFAOYSA-N	C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	Anisoles	174.9356673
Verapamil|C07188	453.275858	-1	[M-H]-	SGTNSNPWRIOYBX-UHFFFAOYSA-N	C27H38N2O4	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	Phenylbutylamines	215.593478
Verapamil|C07188	475.257858	-1	[M+Na-2H]-	SGTNSNPWRIOYBX-UHFFFAOYSA-N	C27H38N2O4	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	Phenylbutylamines	217.2403504
Verapamil|C07188	499.281358	-1	[M+HCOO]-	SGTNSNPWRIOYBX-UHFFFAOYSA-N	C27H38N2O4	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	Phenylbutylamines	219.1967127
2-Hydroxyacetophenone|C07189	135.0451296	-1	[M-H]-	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)C(=O)CO	Alkyl-phenylketones	126.6248641
2-Hydroxyacetophenone|C07189	157.0271296	-1	[M+Na-2H]-	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)C(=O)CO	Alkyl-phenylketones	128.252609
2-Hydroxyacetophenone|C07189	181.0506296	-1	[M+HCOO]-	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)C(=O)CO	Alkyl-phenylketones	130.0962231
Thiamazole|C07190	113.0178692	-1	[M-H]-	PMRYVIKBURPHAH-UHFFFAOYSA-N	C4H6N2S	CN1C=CNC1=S	Imidazolethiones	119.7414396
Thiamazole|C07190	134.9998692	-1	[M+Na-2H]-	PMRYVIKBURPHAH-UHFFFAOYSA-N	C4H6N2S	CN1C=CNC1=S	Imidazolethiones	123.0051543
Thiamazole|C07190	159.0233692	-1	[M+HCOO]-	PMRYVIKBURPHAH-UHFFFAOYSA-N	C4H6N2S	CN1C=CNC1=S	Imidazolethiones	126.6107908
Methotrimeprazine|C07192	327.1536346	-1	[M-H]-	VRQVVMDWGGWHTJ-CQSZACIVSA-N	C19H24N2OS	C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	Phenothiazines	181.5739961
Methotrimeprazine|C07192	349.1356346	-1	[M+Na-2H]-	VRQVVMDWGGWHTJ-CQSZACIVSA-N	C19H24N2OS	C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	Phenothiazines	181.1758532
Methotrimeprazine|C07192	373.1591346	-1	[M+HCOO]-	VRQVVMDWGGWHTJ-CQSZACIVSA-N	C19H24N2OS	C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	Phenothiazines	180.8685423
Methyldopa anhydrous|C07194	210.077158	-1	[M-H]-	CJCSPKMFHVPWAR-JTQLQIEISA-N	C10H13NO4	C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N	Phenylpropanoic acids	145.8750137
Methyldopa anhydrous|C07194	232.059158	-1	[M+Na-2H]-	CJCSPKMFHVPWAR-JTQLQIEISA-N	C10H13NO4	C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N	Phenylpropanoic acids	146.4495277
Methyldopa anhydrous|C07194	256.082658	-1	[M+HCOO]-	CJCSPKMFHVPWAR-JTQLQIEISA-N	C10H13NO4	C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N	Phenylpropanoic acids	147.1719148
Vidarabine|C07195	284.1000187	-1	[M-H]-	ZTHWFVSEMLMLKT-CAMOTBBTSA-N	C10H15N5O5	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O.O	Purine nucleosides	161.5644548
Vidarabine|C07195	306.0820187	-1	[M+Na-2H]-	ZTHWFVSEMLMLKT-CAMOTBBTSA-N	C10H15N5O5	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O.O	Purine nucleosides	161.3509358
Vidarabine|C07195	330.1055187	-1	[M+HCOO]-	ZTHWFVSEMLMLKT-CAMOTBBTSA-N	C10H15N5O5	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O.O	Purine nucleosides	161.2282315
Methylphenidate|C07196	232.134279	-1	[M-H]-	DUGOZIWVEXMGBE-UHFFFAOYSA-N	C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	Aralkylamines	160.0701463
Methylphenidate|C07196	254.116279	-1	[M+Na-2H]-	DUGOZIWVEXMGBE-UHFFFAOYSA-N	C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	Aralkylamines	160.3139059
Methylphenidate|C07196	278.139779	-1	[M+HCOO]-	DUGOZIWVEXMGBE-UHFFFAOYSA-N	C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	Aralkylamines	160.6953548
Methyltestosterone|C07198	301.2172804	-1	[M-H]-	GCKMFJBGXUYNAG-HLXURNFRSA-N	C20H30O2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C	Androgens and derivatives	183.5281026
Methyltestosterone|C07198	323.1992804	-1	[M+Na-2H]-	GCKMFJBGXUYNAG-HLXURNFRSA-N	C20H30O2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C	Androgens and derivatives	183.7659063
Methyltestosterone|C07198	347.2227804	-1	[M+HCOO]-	GCKMFJBGXUYNAG-HLXURNFRSA-N	C20H30O2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C	Androgens and derivatives	184.167297
Methysergide|C07199	352.2030273	-1	[M-H]-	KPJZHOPZRAFDTN-ZRGWGRIASA-N	C21H27N3O2	CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C	Lysergamides	189.332734
Methysergide|C07199	374.1850273	-1	[M+Na-2H]-	KPJZHOPZRAFDTN-ZRGWGRIASA-N	C21H27N3O2	CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C	Lysergamides	189.5633246
Methysergide|C07199	398.2085273	-1	[M+HCOO]-	KPJZHOPZRAFDTN-ZRGWGRIASA-N	C21H27N3O2	CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C	Lysergamides	189.9601366
Vinblastine|C07201	809.4130799	-1	[M-H]-	JXLYSJRDGCGARV-XQKSVPLYSA-N	C46H58N4O9	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	Vinca alkaloids	244.3268811
Vinblastine|C07201	831.3950799	-1	[M+Na-2H]-	JXLYSJRDGCGARV-XQKSVPLYSA-N	C46H58N4O9	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	Vinca alkaloids	249.5560576
Vinblastine|C07201	855.4185799	-1	[M+HCOO]-	JXLYSJRDGCGARV-XQKSVPLYSA-N	C46H58N4O9	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	Vinca alkaloids	255.3562875
Metoprolol|C07202	266.1761439	-1	[M-H]-	IUBSYMUCCVWXPE-UHFFFAOYSA-N	C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	Tyrosols and derivatives	168.4076385
Metoprolol|C07202	288.1581439	-1	[M+Na-2H]-	IUBSYMUCCVWXPE-UHFFFAOYSA-N	C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	Tyrosols and derivatives	169.206004
Metoprolol|C07202	312.1816439	-1	[M+HCOO]-	IUBSYMUCCVWXPE-UHFFFAOYSA-N	C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	Tyrosols and derivatives	170.2008404
Metronidazole|C07203	170.0570912	-1	[M-H]-	VAOCPAMSLUNLGC-UHFFFAOYSA-N	C6H9N3O3	CC1=NC=C(N1CCO)[N+](=O)[O-]	Nitroimidazoles	133.1646066
Metronidazole|C07203	192.0390912	-1	[M+Na-2H]-	VAOCPAMSLUNLGC-UHFFFAOYSA-N	C6H9N3O3	CC1=NC=C(N1CCO)[N+](=O)[O-]	Nitroimidazoles	134.3749891
Metronidazole|C07203	216.0625912	-1	[M+HCOO]-	VAOCPAMSLUNLGC-UHFFFAOYSA-N	C6H9N3O3	CC1=NC=C(N1CCO)[N+](=O)[O-]	Nitroimidazoles	135.7624588
Vincristine|C07204	823.3923444	-1	[M-H]-	OGWKCGZFUXNPDA-XQKSVPLYSA-N	C46H56N4O10	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	Vinca alkaloids	244.2347186
Vincristine|C07204	845.3743444	-1	[M+Na-2H]-	OGWKCGZFUXNPDA-XQKSVPLYSA-N	C46H56N4O10	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	Vinca alkaloids	249.4376036
Vincristine|C07204	869.3978444	-1	[M+HCOO]-	OGWKCGZFUXNPDA-XQKSVPLYSA-N	C46H56N4O10	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	Vinca alkaloids	255.2050292
Metyrapone|C07205	225.1033132	-1	[M-H]-	FJLBFSROUSIWMA-UHFFFAOYSA-N	C14H14N2O	CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2	Aryl alkyl ketones	156.137109
Metyrapone|C07205	247.0853132	-1	[M+Na-2H]-	FJLBFSROUSIWMA-UHFFFAOYSA-N	C14H14N2O	CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2	Aryl alkyl ketones	156.1380698
Metyrapone|C07205	271.1088132	-1	[M+HCOO]-	FJLBFSROUSIWMA-UHFFFAOYSA-N	C14H14N2O	CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2	Aryl alkyl ketones	156.2515313
Zafirlukast|C07206	574.201707	-1	[M-H]-	YEEZWCHGZNKEEK-UHFFFAOYSA-N	C31H33N3O6S	CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC	Benzenesulfonamides	225.6878439
Zafirlukast|C07206	596.183707	-1	[M+Na-2H]-	YEEZWCHGZNKEEK-UHFFFAOYSA-N	C31H33N3O6S	CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC	Benzenesulfonamides	227.6977963
Zafirlukast|C07206	620.207207	-1	[M+HCOO]-	YEEZWCHGZNKEEK-UHFFFAOYSA-N	C31H33N3O6S	CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC	Benzenesulfonamides	230.0506262
Zalcitabine|C07207	210.0883914	-1	[M-H]-	WREGKURFCTUGRC-POYBYMJQSA-N	C9H13N3O3	C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N	Pyrimidine 2',3'-dideoxyribonucleosides	147.9915925
Zalcitabine|C07207	232.0703914	-1	[M+Na-2H]-	WREGKURFCTUGRC-POYBYMJQSA-N	C9H13N3O3	C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N	Pyrimidine 2',3'-dideoxyribonucleosides	148.2484847
Zalcitabine|C07207	256.0938914	-1	[M+HCOO]-	WREGKURFCTUGRC-POYBYMJQSA-N	C9H13N3O3	C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N	Pyrimidine 2',3'-dideoxyribonucleosides	148.6215598
m-Xylene|C07208	105.0709504	-1	[M-H]-	IVSZLXZYQVIEFR-UHFFFAOYSA-N	C8H10	CC1=CC(=CC=C1)C	m-Xylenes	116.5613788
m-Xylene|C07208	127.0529504	-1	[M+Na-2H]-	IVSZLXZYQVIEFR-UHFFFAOYSA-N	C8H10	CC1=CC(=CC=C1)C	m-Xylenes	119.0517953
m-Xylene|C07208	151.0764504	-1	[M+HCOO]-	IVSZLXZYQVIEFR-UHFFFAOYSA-N	C8H10	CC1=CC(=CC=C1)C	m-Xylenes	121.8267557
3-Methylbenzaldehyde|C07209	119.0502149	-1	[M-H]-	OVWYEQOVUDKZNU-UHFFFAOYSA-N	C8H8O	CC1=CC=CC(=C1)C=O	Benzoyl derivatives	121.0917096
3-Methylbenzaldehyde|C07209	141.0322149	-1	[M+Na-2H]-	OVWYEQOVUDKZNU-UHFFFAOYSA-N	C8H8O	CC1=CC=CC(=C1)C=O	Benzoyl derivatives	123.1066232
3-Methylbenzaldehyde|C07209	165.0557149	-1	[M+HCOO]-	OVWYEQOVUDKZNU-UHFFFAOYSA-N	C8H8O	CC1=CC=CC(=C1)C=O	Benzoyl derivatives	125.3656122
Zidovudine|C07210	266.089454	-1	[M-H]-	HBOMLICNUCNMMY-XLPZGREQSA-N	C10H13N5O4	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]	Pyrimidine 2',3'-dideoxyribonucleosides	159.4864749
Zidovudine|C07210	288.071454	-1	[M+Na-2H]-	HBOMLICNUCNMMY-XLPZGREQSA-N	C10H13N5O4	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]	Pyrimidine 2',3'-dideoxyribonucleosides	159.1842507
Zidovudine|C07210	312.094954	-1	[M+HCOO]-	HBOMLICNUCNMMY-XLPZGREQSA-N	C10H13N5O4	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]	Pyrimidine 2',3'-dideoxyribonucleosides	158.9613127
m-Methylbenzoate|C07211	135.0451296	-1	[M-H]-	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1)C(=O)O	Benzoic acids	123.9978408
m-Methylbenzoate|C07211	157.0271296	-1	[M+Na-2H]-	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1)C(=O)O	Benzoic acids	125.6320307
m-Methylbenzoate|C07211	181.0506296	-1	[M+HCOO]-	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1)C(=O)O	Benzoic acids	127.4791732
o-Xylene|C07212	105.0709504	-1	[M-H]-	CTQNGGLPUBDAKN-UHFFFAOYSA-N	C8H10	CC1=CC=CC=C1C	o-Xylenes	116.5778957
o-Xylene|C07212	127.0529504	-1	[M+Na-2H]-	CTQNGGLPUBDAKN-UHFFFAOYSA-N	C8H10	CC1=CC=CC=C1C	o-Xylenes	119.0676313
o-Xylene|C07212	151.0764504	-1	[M+HCOO]-	CTQNGGLPUBDAKN-UHFFFAOYSA-N	C8H10	CC1=CC=CC=C1C	o-Xylenes	121.8418505
2-Methylbenzyl alcohol|C07213	121.065865	-1	[M-H]-	XPNGNIFUDRPBFJ-UHFFFAOYSA-N	C8H10O	CC1=CC=CC=C1CO	Benzyl alcohols	123.7839851
2-Methylbenzyl alcohol|C07213	143.047865	-1	[M+Na-2H]-	XPNGNIFUDRPBFJ-UHFFFAOYSA-N	C8H10O	CC1=CC=CC=C1CO	Benzyl alcohols	125.8897403
2-Methylbenzyl alcohol|C07213	167.071365	-1	[M+HCOO]-	XPNGNIFUDRPBFJ-UHFFFAOYSA-N	C8H10O	CC1=CC=CC=C1CO	Benzyl alcohols	128.2497129
2-Methylbenzaldehyde|C07214	119.0502149	-1	[M-H]-	BTFQKIATRPGRBS-UHFFFAOYSA-N	C8H8O	CC1=CC=CC=C1C=O	Benzoyl derivatives	121.107312
2-Methylbenzaldehyde|C07214	141.0322149	-1	[M+Na-2H]-	BTFQKIATRPGRBS-UHFFFAOYSA-N	C8H8O	CC1=CC=CC=C1C=O	Benzoyl derivatives	123.1215548
2-Methylbenzaldehyde|C07214	165.0557149	-1	[M+HCOO]-	BTFQKIATRPGRBS-UHFFFAOYSA-N	C8H8O	CC1=CC=CC=C1C=O	Benzoyl derivatives	125.379814
o-Toluate|C07215	135.0451296	-1	[M-H]-	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC=C1C(=O)O	Benzoic acids	124.0120572
o-Toluate|C07215	157.0271296	-1	[M+Na-2H]-	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC=C1C(=O)O	Benzoic acids	125.645578
o-Toluate|C07215	181.0506296	-1	[M+HCOO]-	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC=C1C(=O)O	Benzoic acids	127.4919928
3-Methylbenzyl alcohol|C07216	121.065865	-1	[M-H]-	JJCKHVUTVOPLBV-UHFFFAOYSA-N	C8H10O	CC1=CC(=CC=C1)CO	Benzyl alcohols	123.7686258
3-Methylbenzyl alcohol|C07216	143.047865	-1	[M+Na-2H]-	JJCKHVUTVOPLBV-UHFFFAOYSA-N	C8H10O	CC1=CC(=CC=C1)CO	Benzyl alcohols	125.875052
3-Methylbenzyl alcohol|C07216	167.071365	-1	[M+HCOO]-	JJCKHVUTVOPLBV-UHFFFAOYSA-N	C8H10O	CC1=CC(=CC=C1)CO	Benzyl alcohols	128.2357548
Zolmitriptan|C07218	286.1560771	-1	[M-H]-	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	C16H21N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3	Tryptamines and derivatives	174.7981328
Zolmitriptan|C07218	308.1380771	-1	[M+Na-2H]-	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	C16H21N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3	Tryptamines and derivatives	174.7098784
Zolmitriptan|C07218	332.1615771	-1	[M+HCOO]-	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	C16H21N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3	Tryptamines and derivatives	174.7455987
Zolpidem|C07219	306.1611625	-1	[M-H]-	ZAFYATHCZYHLPB-UHFFFAOYSA-N	C19H21N3O	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C	Phenylimidazoles	181.815843
Zolpidem|C07219	328.1431625	-1	[M+Na-2H]-	ZAFYATHCZYHLPB-UHFFFAOYSA-N	C19H21N3O	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C	Phenylimidazoles	181.4596527
Zolpidem|C07219	352.1666625	-1	[M+HCOO]-	ZAFYATHCZYHLPB-UHFFFAOYSA-N	C19H21N3O	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C	Phenylimidazoles	181.2057343
Mexiletine|C07220	178.1237143	-1	[M-H]-	VLPIATFUUWWMKC-UHFFFAOYSA-N	C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	Phenol ethers	143.17915
Mexiletine|C07220	200.1057143	-1	[M+Na-2H]-	VLPIATFUUWWMKC-UHFFFAOYSA-N	C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	Phenol ethers	144.2891758
Mexiletine|C07220	224.1292143	-1	[M+HCOO]-	VLPIATFUUWWMKC-UHFFFAOYSA-N	C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	Phenol ethers	145.5865953
Mezlin|C07221	538.107155	-1	[M-H]-	YPBATNHYBCGSSN-VWPFQQQWSA-N	C21H25N5O8S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C	Peptides	207.2072678
Mezlin|C07221	560.089155	-1	[M+Na-2H]-	YPBATNHYBCGSSN-VWPFQQQWSA-N	C21H25N5O8S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C	Peptides	208.3686767
Mezlin|C07221	584.112655	-1	[M+HCOO]-	YPBATNHYBCGSSN-VWPFQQQWSA-N	C21H25N5O8S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C	Peptides	209.7837281
Mibefradil|C07222	494.2824206	-1	[M-H]-	HBNPJJILLOYFJU-VMPREFPWSA-N	C29H38FN3O3	CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F	Tetralins	214.6176331
Mibefradil|C07222	516.2644206	-1	[M+Na-2H]-	HBNPJJILLOYFJU-VMPREFPWSA-N	C29H38FN3O3	CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F	Tetralins	216.2282089
Mibefradil|C07222	540.2879206	-1	[M+HCOO]-	HBNPJJILLOYFJU-VMPREFPWSA-N	C29H38FN3O3	CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F	Tetralins	218.144706
Milrinone|C07224	210.067262	-1	[M-H]-	PZRHRDRVRGEVNW-UHFFFAOYSA-N	C12H9N3O	CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	Bipyridines and oligopyridines	148.0306863
Milrinone|C07224	232.049262	-1	[M+Na-2H]-	PZRHRDRVRGEVNW-UHFFFAOYSA-N	C12H9N3O	CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	Bipyridines and oligopyridines	147.9038047
Milrinone|C07224	256.072762	-1	[M+HCOO]-	PZRHRDRVRGEVNW-UHFFFAOYSA-N	C12H9N3O	CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	Bipyridines and oligopyridines	147.861306
Minocycline|C07225	456.1776004	-1	[M-H]-	FFTVPQUHLQBXQZ-KVUCHLLUSA-N	C23H27N3O7	CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C	Tetracyclines	209.7358962
Minocycline|C07225	478.1596004	-1	[M+Na-2H]-	FFTVPQUHLQBXQZ-KVUCHLLUSA-N	C23H27N3O7	CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C	Tetracyclines	210.6286915
Minocycline|C07225	502.1831004	-1	[M+HCOO]-	FFTVPQUHLQBXQZ-KVUCHLLUSA-N	C23H27N3O7	CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C	Tetracyclines	211.7616514
Raloxifene|C07228	472.1587796	-1	[M-H]-	GZUITABIAKMVPG-UHFFFAOYSA-N	C28H27NO4S	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O	Aryl-phenylketones	207.1430871
Raloxifene|C07228	494.1407796	-1	[M+Na-2H]-	GZUITABIAKMVPG-UHFFFAOYSA-N	C28H27NO4S	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O	Aryl-phenylketones	207.5971807
Raloxifene|C07228	518.1642796	-1	[M+HCOO]-	GZUITABIAKMVPG-UHFFFAOYSA-N	C28H27NO4S	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O	Aryl-phenylketones	208.2593068
Molindone|C07230	275.1764782	-1	[M-H]-	KLPWJLBORRMFGK-UHFFFAOYSA-N	C16H24N2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	Indoles and derivatives	172.4198471
Molindone|C07230	297.1584782	-1	[M+Na-2H]-	KLPWJLBORRMFGK-UHFFFAOYSA-N	C16H24N2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	Indoles and derivatives	172.4621541
Molindone|C07230	321.1819782	-1	[M+HCOO]-	KLPWJLBORRMFGK-UHFFFAOYSA-N	C16H24N2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	Indoles and derivatives	172.63328
Moxalactam|C07231	519.0939474	-1	[M-H]-	JWCSIUVGFCSJCK-CAVRMKNVSA-N	C20H20N6O9S	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O	N-acyl-alpha amino acids and derivatives	206.070609
Moxalactam|C07231	541.0759474	-1	[M+Na-2H]-	JWCSIUVGFCSJCK-CAVRMKNVSA-N	C20H20N6O9S	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O	N-acyl-alpha amino acids and derivatives	206.9210294
Moxalactam|C07231	565.0994474	-1	[M+HCOO]-	JWCSIUVGFCSJCK-CAVRMKNVSA-N	C20H20N6O9S	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O	N-acyl-alpha amino acids and derivatives	207.9974662
Rifabutin|C07235	845.4342093	-1	[M-H]-	ATEBXHFBFRCZMA-VXTBVIBXSA-N	C46H62N4O11	C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C6C(=C(C(=C5C2=O)O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)/C	Macrolactams	253.1348939
Rifabutin|C07235	867.4162093	-1	[M+Na-2H]-	ATEBXHFBFRCZMA-VXTBVIBXSA-N	C46H62N4O11	C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C6C(=C(C(=C5C2=O)O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)/C	Macrolactams	259.1196216
Rifabutin|C07235	891.4397093	-1	[M+HCOO]-	ATEBXHFBFRCZMA-VXTBVIBXSA-N	C46H62N4O11	C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C6C(=C(C(=C5C2=O)O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)/C	Macrolactams	265.718886
Rimantadine|C07236	178.1600998	-1	[M-H]-	UBCHPRBFMUDMNC-UHFFFAOYSA-N	C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	Monoalkylamines	147.4677889
Rimantadine|C07236	200.1420998	-1	[M+Na-2H]-	UBCHPRBFMUDMNC-UHFFFAOYSA-N	C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	Monoalkylamines	147.9759365
Rimantadine|C07236	224.1655998	-1	[M+HCOO]-	UBCHPRBFMUDMNC-UHFFFAOYSA-N	C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	Monoalkylamines	148.6219406
Ritodrine|C07239	286.1448437	-1	[M-H]-	IOVGROKTTNBUGK-SJCJKPOMSA-N	C17H21NO3	C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	Phenethylamines	172.5514419
Ritodrine|C07239	308.1268437	-1	[M+Na-2H]-	IOVGROKTTNBUGK-SJCJKPOMSA-N	C17H21NO3	C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	Phenethylamines	172.6259826
Ritodrine|C07239	332.1503437	-1	[M+HCOO]-	IOVGROKTTNBUGK-SJCJKPOMSA-N	C17H21NO3	C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	Phenethylamines	172.8354608
Ritonavir|C07240	719.305461	-1	[M-H]-	NCDNCNXCDXHOMX-XGKFQTDJSA-N	C37H48N6O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	N-carbamoyl-alpha amino acids and derivatives	246.1486452
Ritonavir|C07240	741.287461	-1	[M+Na-2H]-	NCDNCNXCDXHOMX-XGKFQTDJSA-N	C37H48N6O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	N-carbamoyl-alpha amino acids and derivatives	250.5226365
Ritonavir|C07240	765.310961	-1	[M+HCOO]-	NCDNCNXCDXHOMX-XGKFQTDJSA-N	C37H48N6O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	N-carbamoyl-alpha amino acids and derivatives	255.4199903
Salmeterol|C07241	414.264959	-1	[M-H]-	GIIZNNXWQWCKIB-UHFFFAOYSA-N	C25H37NO4	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	Benzyl alcohols	194.5471136
Salmeterol|C07241	436.246959	-1	[M+Na-2H]-	GIIZNNXWQWCKIB-UHFFFAOYSA-N	C25H37NO4	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	Benzyl alcohols	196.1886879
Salmeterol|C07241	460.270459	-1	[M+HCOO]-	GIIZNNXWQWCKIB-UHFFFAOYSA-N	C25H37NO4	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	Benzyl alcohols	198.1393444
Selegiline|C07245	186.1287997	-1	[M-H]-	MEZLKOACVSPNER-GFCCVEGCSA-N	C13H17N	C[C@H](CC1=CC=CC=C1)N(C)CC#C	Amphetamines and derivatives	147.1799231
Selegiline|C07245	208.1107997	-1	[M+Na-2H]-	MEZLKOACVSPNER-GFCCVEGCSA-N	C13H17N	C[C@H](CC1=CC=CC=C1)N(C)CC#C	Amphetamines and derivatives	147.927431
Selegiline|C07245	232.1342997	-1	[M+HCOO]-	MEZLKOACVSPNER-GFCCVEGCSA-N	C13H17N	C[C@H](CC1=CC=CC=C1)N(C)CC#C	Amphetamines and derivatives	148.8394496
Sertraline|C07246	304.066505	-1	[M-H]-	VGKDLMBJGBXTGI-SJCJKPOMSA-N	C17H17Cl2N	CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	Tametralines	171.0076072
Sertraline|C07246	326.048505	-1	[M+Na-2H]-	VGKDLMBJGBXTGI-SJCJKPOMSA-N	C17H17Cl2N	CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	Tametralines	170.6253474
Sertraline|C07246	350.072005	-1	[M+HCOO]-	VGKDLMBJGBXTGI-SJCJKPOMSA-N	C17H17Cl2N	CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	Tametralines	170.3363132
Sibutramine|C07247	278.1680777	-1	[M-H]-	UNAANXDKBXWMLN-UHFFFAOYSA-N	C17H26ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	Chlorobenzenes	174.5559277
Sibutramine|C07247	300.1500777	-1	[M+Na-2H]-	UNAANXDKBXWMLN-UHFFFAOYSA-N	C17H26ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	Chlorobenzenes	175.041894
Sibutramine|C07247	324.1735777	-1	[M+HCOO]-	UNAANXDKBXWMLN-UHFFFAOYSA-N	C17H26ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	Chlorobenzenes	175.7005771
Nafcillin|C07250	413.117643	-1	[M-H]-	GPXLMGHLHQJAGZ-JTDSTZFVSA-N	C21H22N2O5S	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	193.7979974
Nafcillin|C07250	435.099643	-1	[M+Na-2H]-	GPXLMGHLHQJAGZ-JTDSTZFVSA-N	C21H22N2O5S	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	193.8270724
Nafcillin|C07250	459.123143	-1	[M+HCOO]-	GPXLMGHLHQJAGZ-JTDSTZFVSA-N	C21H22N2O5S	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	194.002618
Nalbuphine|C07251	356.1867086	-1	[M-H]-	NETZHAKZCGBWSS-CEDHKZHLSA-N	C21H27NO4	C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O	Phenanthrenes and derivatives	187.230537
Nalbuphine|C07251	378.1687086	-1	[M+Na-2H]-	NETZHAKZCGBWSS-CEDHKZHLSA-N	C21H27NO4	C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O	Phenanthrenes and derivatives	187.0192346
Nalbuphine|C07251	402.1922086	-1	[M+HCOO]-	NETZHAKZCGBWSS-CEDHKZHLSA-N	C21H27NO4	C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O	Phenanthrenes and derivatives	186.9340857
Naloxone|C07252	326.1397583	-1	[M-H]-	UZHSEJADLWPNLE-GRGSLBFTSA-N	C19H21NO4	C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O	Phenanthrenes and derivatives	181.4860849
Naloxone|C07252	348.1217583	-1	[M+Na-2H]-	UZHSEJADLWPNLE-GRGSLBFTSA-N	C19H21NO4	C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O	Phenanthrenes and derivatives	181.0224961
Naloxone|C07252	372.1452583	-1	[M+HCOO]-	UZHSEJADLWPNLE-GRGSLBFTSA-N	C19H21NO4	C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O	Phenanthrenes and derivatives	180.6525549
Naltrexone|C07253	340.1554084	-1	[M-H]-	DQCKKXVULJGBQN-XFWGSAIBSA-N	C20H23NO4	C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O	Phenanthrenes and derivatives	184.7410702
Naltrexone|C07253	362.1374084	-1	[M+Na-2H]-	DQCKKXVULJGBQN-XFWGSAIBSA-N	C20H23NO4	C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O	Phenanthrenes and derivatives	184.2486054
Naltrexone|C07253	386.1609084	-1	[M+HCOO]-	DQCKKXVULJGBQN-XFWGSAIBSA-N	C20H23NO4	C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O	Phenanthrenes and derivatives	183.8512132
Nandrolone|C07254	273.1859803	-1	[M-H]-	NPAGDVCDWIYMMC-IZPLOLCNSA-N	C18H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	174.9123902
Nandrolone|C07254	295.1679803	-1	[M+Na-2H]-	NPAGDVCDWIYMMC-IZPLOLCNSA-N	C18H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	174.8756746
Nandrolone|C07254	319.1914803	-1	[M+HCOO]-	NPAGDVCDWIYMMC-IZPLOLCNSA-N	C18H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	174.9672673
Nedocromil|C07255	370.093202	-1	[M-H]-	RQTOOFIXOKYGAN-UHFFFAOYSA-N	C19H17NO7	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O	Chromenopyridines	188.7421951
Nedocromil|C07255	392.075202	-1	[M+Na-2H]-	RQTOOFIXOKYGAN-UHFFFAOYSA-N	C19H17NO7	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O	Chromenopyridines	188.5731089
Nedocromil|C07255	416.098702	-1	[M+HCOO]-	RQTOOFIXOKYGAN-UHFFFAOYSA-N	C19H17NO7	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O	Chromenopyridines	188.5343026
Nefazodone|C07256	468.2171532	-1	[M-H]-	VRBKIVRKKCLPHA-UHFFFAOYSA-N	C25H32ClN5O2	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	Phenylpiperazines	202.9895807
Nefazodone|C07256	490.1991532	-1	[M+Na-2H]-	VRBKIVRKKCLPHA-UHFFFAOYSA-N	C25H32ClN5O2	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	Phenylpiperazines	203.5744108
Nefazodone|C07256	514.2226532	-1	[M+HCOO]-	VRBKIVRKKCLPHA-UHFFFAOYSA-N	C25H32ClN5O2	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	Phenylpiperazines	204.3649984
Nelfinavir|C07257	566.3057783	-1	[M-H]-	QAGYKUNXZHXKMR-HKWSIXNMSA-N	C32H45N3O4S	CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O	Alpha amino acid amides	217.5994901
Nelfinavir|C07257	588.2877783	-1	[M+Na-2H]-	QAGYKUNXZHXKMR-HKWSIXNMSA-N	C32H45N3O4S	CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O	Alpha amino acid amides	219.8835404
Nelfinavir|C07257	612.3112783	-1	[M+HCOO]-	QAGYKUNXZHXKMR-HKWSIXNMSA-N	C32H45N3O4S	CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O	Alpha amino acid amides	222.527308
Neostigmine|C07258	222.137353	-1	[M-H]-	ALWKGYPQUAPLQC-UHFFFAOYSA-N	C12H19N2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	Phenoxy compounds	161.6984514
Neostigmine|C07258	244.119353	-1	[M+Na-2H]-	ALWKGYPQUAPLQC-UHFFFAOYSA-N	C12H19N2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	Phenoxy compounds	162.6624466
Neostigmine|C07258	268.142853	-1	[M+HCOO]-	ALWKGYPQUAPLQC-UHFFFAOYSA-N	C12H19N2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	Phenoxy compounds	163.7876814
Sildenafil|C07259	473.1976247	-1	[M-H]-	BNRNXUUZRGQAQC-UHFFFAOYSA-N	C22H30N6O4S	CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	Benzenesulfonamides	205.1876373
Sildenafil|C07259	495.1796247	-1	[M+Na-2H]-	BNRNXUUZRGQAQC-UHFFFAOYSA-N	C22H30N6O4S	CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	Benzenesulfonamides	206.2743035
Sildenafil|C07259	519.2031247	-1	[M+HCOO]-	BNRNXUUZRGQAQC-UHFFFAOYSA-N	C22H30N6O4S	CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	Benzenesulfonamides	207.6128578
Octamethyltrisiloxane|C07261	235.1011098	-1	[M-H]-	CXQXSVUQTKDNFP-UHFFFAOYSA-N	C8H24O2Si3	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	Siloxanes	119.8827848
Octamethyltrisiloxane|C07261	257.0831098	-1	[M+Na-2H]-	CXQXSVUQTKDNFP-UHFFFAOYSA-N	C8H24O2Si3	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	Siloxanes	120.629162
Octamethyltrisiloxane|C07261	281.1066098	-1	[M+HCOO]-	CXQXSVUQTKDNFP-UHFFFAOYSA-N	C8H24O2Si3	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	Siloxanes	121.5393212
Nevirapine|C07263	265.1094612	-1	[M-H]-	NQDJXKOVJZTUJA-UHFFFAOYSA-N	C15H14N4O	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	Alkyldiarylamines	164.5796736
Nevirapine|C07263	287.0914612	-1	[M+Na-2H]-	NQDJXKOVJZTUJA-UHFFFAOYSA-N	C15H14N4O	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	Alkyldiarylamines	163.904528
Nevirapine|C07263	311.1149612	-1	[M+HCOO]-	NQDJXKOVJZTUJA-UHFFFAOYSA-N	C15H14N4O	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	Alkyldiarylamines	163.2764273
Nicardipine|C07264	478.1983359	-1	[M-H]-	ZBBHBTPTTSWHBA-UHFFFAOYSA-N	C26H29N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	Dihydropyridinecarboxylic acids and derivatives	213.8885272
Nicardipine|C07264	500.1803359	-1	[M+Na-2H]-	ZBBHBTPTTSWHBA-UHFFFAOYSA-N	C26H29N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	Dihydropyridinecarboxylic acids and derivatives	214.6930266
Nicardipine|C07264	524.2038359	-1	[M+HCOO]-	ZBBHBTPTTSWHBA-UHFFFAOYSA-N	C26H29N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	Dihydropyridinecarboxylic acids and derivatives	215.7294595
Nifedipine|C07266	345.1091864	-1	[M-H]-	HYIMSNHJOBLJNT-UHFFFAOYSA-N	C17H18N2O6	CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	Dihydropyridinecarboxylic acids and derivatives	182.0570791
Nifedipine|C07266	367.0911864	-1	[M+Na-2H]-	HYIMSNHJOBLJNT-UHFFFAOYSA-N	C17H18N2O6	CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	Dihydropyridinecarboxylic acids and derivatives	181.9271906
Nifedipine|C07266	391.1146864	-1	[M+HCOO]-	HYIMSNHJOBLJNT-UHFFFAOYSA-N	C17H18N2O6	CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	Dihydropyridinecarboxylic acids and derivatives	181.9181192
Nimodipine|C07267	417.1667014	-1	[M-H]-	UIAGMCDKSXEBJQ-UHFFFAOYSA-N	C21H26N2O7	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC	Dihydropyridinecarboxylic acids and derivatives	200.3406123
Nimodipine|C07267	439.1487014	-1	[M+Na-2H]-	UIAGMCDKSXEBJQ-UHFFFAOYSA-N	C21H26N2O7	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC	Dihydropyridinecarboxylic acids and derivatives	201.0068451
Nimodipine|C07267	463.1722014	-1	[M+HCOO]-	UIAGMCDKSXEBJQ-UHFFFAOYSA-N	C21H26N2O7	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC	Dihydropyridinecarboxylic acids and derivatives	201.8831645
Nitrofurantoin|C07268	237.0265193	-1	[M-H]-	NXFQHRVNIOXGAQ-YCRREMRBSA-N	C8H6N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Hydantoins	149.1396581
Nitrofurantoin|C07268	259.0085193	-1	[M+Na-2H]-	NXFQHRVNIOXGAQ-YCRREMRBSA-N	C8H6N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Hydantoins	148.8647937
Nitrofurantoin|C07268	283.0320193	-1	[M+HCOO]-	NXFQHRVNIOXGAQ-YCRREMRBSA-N	C8H6N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Hydantoins	148.6597436
Nitroprusside|C07269	214.9409961	-1	[M-H]-	PAORBFBZBNPTCL-UHFFFAOYSA-N	C5FeN6O	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe+4]	NA	71.13617062
Nitroprusside|C07269	236.9229961	-1	[M+Na-2H]-	PAORBFBZBNPTCL-UHFFFAOYSA-N	C5FeN6O	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe+4]	NA	74.0653773
Nitroprusside|C07269	260.9464961	-1	[M+HCOO]-	PAORBFBZBNPTCL-UHFFFAOYSA-N	C5FeN6O	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe+4]	NA	77.29286514
Nizatidine|C07270	330.1063671	-1	[M-H]-	SGXXNSQHWDMGGP-IZZDOVSWSA-N	C12H21N5O2S2	CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C	2,4-disubstituted thiazoles	171.6843045
Nizatidine|C07270	352.0883671	-1	[M+Na-2H]-	SGXXNSQHWDMGGP-IZZDOVSWSA-N	C12H21N5O2S2	CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C	2,4-disubstituted thiazoles	172.4059181
Nizatidine|C07270	376.1118671	-1	[M+HCOO]-	SGXXNSQHWDMGGP-IZZDOVSWSA-N	C12H21N5O2S2	CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C	2,4-disubstituted thiazoles	173.3151474
Limonene-1,2-epoxide|C07271	151.1128153	-1	[M-H]-	CCEFMUBVSUDRLG-XNWIYYODSA-N	C10H16O	CC(=C)[C@@H]1CCC2(C(C1)O2)C	Oxepanes	137.6064089
Limonene-1,2-epoxide|C07271	173.0948153	-1	[M+Na-2H]-	CCEFMUBVSUDRLG-XNWIYYODSA-N	C10H16O	CC(=C)[C@@H]1CCC2(C(C1)O2)C	Oxepanes	138.7357447
Limonene-1,2-epoxide|C07271	197.1183153	-1	[M+HCOO]-	CCEFMUBVSUDRLG-XNWIYYODSA-N	C10H16O	CC(=C)[C@@H]1CCC2(C(C1)O2)C	Oxepanes	140.0509521
Maleimide|C07272	96.00907836	-1	[M-H]-	PEEHTFAAVSWFBL-UHFFFAOYSA-N	C4H3NO2	C1=CC(=O)NC1=O	Maleimides	115.5915577
Maleimide|C07272	117.9910784	-1	[M+Na-2H]-	PEEHTFAAVSWFBL-UHFFFAOYSA-N	C4H3NO2	C1=CC(=O)NC1=O	Maleimides	118.6013316
Maleimide|C07272	142.0145784	-1	[M+HCOO]-	PEEHTFAAVSWFBL-UHFFFAOYSA-N	C4H3NO2	C1=CC(=O)NC1=O	Maleimides	121.9305047
Succinimide|C07273	98.02472844	-1	[M-H]-	KZNICNPSHKQLFF-UHFFFAOYSA-N	C4H5NO2	C1CC(=O)NC1=O	Pyrrolidine-2-ones	117.6578511
Succinimide|C07273	120.0067284	-1	[M+Na-2H]-	KZNICNPSHKQLFF-UHFFFAOYSA-N	C4H5NO2	C1CC(=O)NC1=O	Pyrrolidine-2-ones	120.7082593
Succinimide|C07273	144.0302284	-1	[M+HCOO]-	KZNICNPSHKQLFF-UHFFFAOYSA-N	C4H5NO2	C1CC(=O)NC1=O	Pyrrolidine-2-ones	124.0836167
Nortriptyline|C07274	262.1600998	-1	[M-H]-	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	C19H21N	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	171.4595947
Nortriptyline|C07274	284.1420998	-1	[M+Na-2H]-	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	C19H21N	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	171.1250837
Nortriptyline|C07274	308.1655998	-1	[M+HCOO]-	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	C19H21N	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	170.882474
Glutarimide|C07275	112.0403785	-1	[M-H]-	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	C5H7NO2	C1CC(=O)NC(=O)C1	Tetrahydropyridines	120.0689373
Glutarimide|C07275	134.0223785	-1	[M+Na-2H]-	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	C5H7NO2	C1CC(=O)NC(=O)C1	Tetrahydropyridines	122.5680224
Glutarimide|C07275	158.0458785	-1	[M+HCOO]-	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	C5H7NO2	C1CC(=O)NC(=O)C1	Tetrahydropyridines	125.3494493
Limonene-1,2-diol|C07276	169.12338	-1	[M-H]-	WKZWTZTZWGWEGE-UTLUCORTSA-N	C10H18O2	CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O	Menthane monoterpenoids	141.1412312
Limonene-1,2-diol|C07276	191.10538	-1	[M+Na-2H]-	WKZWTZTZWGWEGE-UTLUCORTSA-N	C10H18O2	CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O	Menthane monoterpenoids	142.5207204
Limonene-1,2-diol|C07276	215.12888	-1	[M+HCOO]-	WKZWTZTZWGWEGE-UTLUCORTSA-N	C10H18O2	CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O	Menthane monoterpenoids	144.1130864
2-Aminoethylarsonate|C07279	167.9647147	-1	[M-H]-	BWJNQNUSFBJWOA-UHFFFAOYSA-N	C2H8AsNO3	C(C[As](=O)(O)O)N	NA	143.4225662
2-Aminoethylarsonate|C07279	189.9467147	-1	[M+Na-2H]-	BWJNQNUSFBJWOA-UHFFFAOYSA-N	C2H8AsNO3	C(C[As](=O)(O)O)N	NA	147.2305891
2-Aminoethylarsonate|C07279	213.9702147	-1	[M+HCOO]-	BWJNQNUSFBJWOA-UHFFFAOYSA-N	C2H8AsNO3	C(C[As](=O)(O)O)N	NA	151.4322373
Rhodanine|C07280	131.9583057	-1	[M-H]-	KIWUVOGUEXMXSV-UHFFFAOYSA-N	C3H3NOS2	C1C(=O)NC(=S)S1	Thiazolidinethiones	125.3239976
Rhodanine|C07280	153.9403057	-1	[M+Na-2H]-	KIWUVOGUEXMXSV-UHFFFAOYSA-N	C3H3NOS2	C1C(=O)NC(=S)S1	Thiazolidinethiones	128.4864751
Rhodanine|C07280	177.9638057	-1	[M+HCOO]-	KIWUVOGUEXMXSV-UHFFFAOYSA-N	C3H3NOS2	C1C(=O)NC(=S)S1	Thiazolidinethiones	131.9819755
Arabino-galactose|C07285	311.098347	-1	[M-H]-	CKIPPJHUIHDREQ-ANYLNHRWSA-N	C11H20O10	C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O	O-glycosyl compounds	167.9572
Arabino-galactose|C07285	333.080347	-1	[M+Na-2H]-	CKIPPJHUIHDREQ-ANYLNHRWSA-N	C11H20O10	C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O	O-glycosyl compounds	167.5943837
Arabino-galactose|C07285	357.103847	-1	[M+HCOO]-	CKIPPJHUIHDREQ-ANYLNHRWSA-N	C11H20O10	C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O	O-glycosyl compounds	167.3194255
Sulcatone|C07287	125.0971652	-1	[M-H]-	UHEPJGULSIKKTP-UHFFFAOYSA-N	C8H14O	CC(=CCCC(=O)C)C	Ketones	130.6137671
Sulcatone|C07287	147.0791652	-1	[M+Na-2H]-	UHEPJGULSIKKTP-UHFFFAOYSA-N	C8H14O	CC(=CCCC(=O)C)C	Ketones	133.3685559
Sulcatone|C07287	171.1026652	-1	[M+HCOO]-	UHEPJGULSIKKTP-UHFFFAOYSA-N	C8H14O	CC(=CCCC(=O)C)C	Ketones	136.4453837
Sulcatol|C07288	127.1128153	-1	[M-H]-	OHEFFKYYKJVVOX-UHFFFAOYSA-N	C8H16O	CC(CCC=C(C)C)O	Fatty alcohols	133.4039976
Sulcatol|C07288	149.0948153	-1	[M+Na-2H]-	OHEFFKYYKJVVOX-UHFFFAOYSA-N	C8H16O	CC(CCC=C(C)C)O	Fatty alcohols	136.2378983
Sulcatol|C07288	173.1183153	-1	[M+HCOO]-	OHEFFKYYKJVVOX-UHFFFAOYSA-N	C8H16O	CC(CCC=C(C)C)O	Fatty alcohols	139.402745
Crepenynate|C07289	277.2172804	-1	[M-H]-	SAOSKFBYQJLQOS-KTKRTIGZSA-N	C18H30O2	CCCCCC#CC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	177.6379702
Crepenynate|C07289	299.1992804	-1	[M+Na-2H]-	SAOSKFBYQJLQOS-KTKRTIGZSA-N	C18H30O2	CCCCCC#CC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	179.1317554
Crepenynate|C07289	323.2227804	-1	[M+HCOO]-	SAOSKFBYQJLQOS-KTKRTIGZSA-N	C18H30O2	CCCCCC#CC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	180.9203531
7-O-Methylluteone|C07290	367.1186885	-1	[M-H]-	AZPLXDBZIQMMMT-UHFFFAOYSA-N	C21H20O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C	6-prenylated isoflavanones	189.2379634
7-O-Methylluteone|C07290	389.1006885	-1	[M+Na-2H]-	AZPLXDBZIQMMMT-UHFFFAOYSA-N	C21H20O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C	6-prenylated isoflavanones	189.0089375
7-O-Methylluteone|C07290	413.1241885	-1	[M+HCOO]-	AZPLXDBZIQMMMT-UHFFFAOYSA-N	C21H20O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C	6-prenylated isoflavanones	188.9146783
Methylarsonate|C07294	138.9381656	-1	[M-H]-	QYPPRTNMGCREIM-UHFFFAOYSA-N	CH5AsO3	C[As](=O)(O)O	Pentaorganoarsanes	153.9507799
Methylarsonate|C07294	160.9201656	-1	[M+Na-2H]-	QYPPRTNMGCREIM-UHFFFAOYSA-N	CH5AsO3	C[As](=O)(O)O	Pentaorganoarsanes	159.4161747
Methylarsonate|C07294	184.9436656	-1	[M+HCOO]-	QYPPRTNMGCREIM-UHFFFAOYSA-N	CH5AsO3	C[As](=O)(O)O	Pentaorganoarsanes	165.4062681
Methanearsonous acid|C07295	122.9432509	-1	[M-H]-	OXBIRPQQKCQWGV-UHFFFAOYSA-N	CH5AsO2	C[As](O)O	NA	168.7794426
Methanearsonous acid|C07295	144.9252509	-1	[M+Na-2H]-	OXBIRPQQKCQWGV-UHFFFAOYSA-N	CH5AsO2	C[As](O)O	NA	175.4746889
Methanearsonous acid|C07295	168.9487509	-1	[M+HCOO]-	OXBIRPQQKCQWGV-UHFFFAOYSA-N	CH5AsO2	C[As](O)O	NA	182.7987352
4,8,12-Trimethyltridecanoyl-CoA|C07296	1004.337575	-1	[M-H]-	ZYUOZFCHODHLHG-LEJRVOBCSA-N	C37H66N7O17P3S	CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	284.9625112
4,8,12-Trimethyltridecanoyl-CoA|C07296	1026.319575	-1	[M+Na-2H]-	ZYUOZFCHODHLHG-LEJRVOBCSA-N	C37H66N7O17P3S	CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	291.1209998
4,8,12-Trimethyltridecanoyl-CoA|C07296	1050.343075	-1	[M+HCOO]-	ZYUOZFCHODHLHG-LEJRVOBCSA-N	C37H66N7O17P3S	CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain fatty acyl CoAs	297.8242221
3-Oxopristanoyl-CoA|C07297	1060.36379	-1	[M-H]-	NQFYRDGBRBDQQG-SVFBWJQPSA-N	C40H70N7O18P3S	CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 3-oxoacyl CoAs	293.4976832
3-Oxopristanoyl-CoA|C07297	1082.34579	-1	[M+Na-2H]-	NQFYRDGBRBDQQG-SVFBWJQPSA-N	C40H70N7O18P3S	CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 3-oxoacyl CoAs	299.7155763
3-Oxopristanoyl-CoA|C07297	1106.36929	-1	[M+HCOO]-	NQFYRDGBRBDQQG-SVFBWJQPSA-N	C40H70N7O18P3S	CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Long-chain 3-oxoacyl CoAs	306.4538781
(R)-Mandelamide|C07301	150.0560286	-1	[M-H]-	MAGPZHKLEZXLNU-SSDOTTSWSA-N	C8H9NO2	C1=CC=C(C=C1)[C@H](C(=O)N)O	Phenylacetamides	129.8469404
(R)-Mandelamide|C07301	172.0380286	-1	[M+Na-2H]-	MAGPZHKLEZXLNU-SSDOTTSWSA-N	C8H9NO2	C1=CC=C(C=C1)[C@H](C(=O)N)O	Phenylacetamides	131.1857567
(R)-Mandelamide|C07301	196.0615286	-1	[M+HCOO]-	MAGPZHKLEZXLNU-SSDOTTSWSA-N	C8H9NO2	C1=CC=C(C=C1)[C@H](C(=O)N)O	Phenylacetamides	132.7185855
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA|C07302	960.1658181	-1	[M-H]-	QSLKARMQBYYEDQ-SOHGBHMBSA-N	C31H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)OC)O)O)O	Acyl CoAs	271.9503327
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA|C07302	982.1478181	-1	[M+Na-2H]-	QSLKARMQBYYEDQ-SOHGBHMBSA-N	C31H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)OC)O)O)O	Acyl CoAs	276.8408627
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA|C07302	1006.171318	-1	[M+HCOO]-	QSLKARMQBYYEDQ-SOHGBHMBSA-N	C31H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)OC)O)O)O	Acyl CoAs	282.204864
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA|C07303	960.1658181	-1	[M-H]-	SDNPOBCYTJKZSD-XWQDBIPASA-N	C31H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)O)OC)O)O	Acyl CoAs	271.5269744
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA|C07303	982.1478181	-1	[M+Na-2H]-	SDNPOBCYTJKZSD-XWQDBIPASA-N	C31H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)O)OC)O)O	Acyl CoAs	276.417761
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA|C07303	1006.171318	-1	[M+HCOO]-	SDNPOBCYTJKZSD-XWQDBIPASA-N	C31H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)O)OC)O)O	Acyl CoAs	281.7836929
Deacetylisoipecoside|C07304	522.1980611	-1	[M-H]-	MTAVTRZTGFLKSC-ONGZBVEHSA-N	C25H33NO11	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Terpene glycosides	214.3434918
Deacetylisoipecoside|C07304	544.1800611	-1	[M+Na-2H]-	MTAVTRZTGFLKSC-ONGZBVEHSA-N	C25H33NO11	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Terpene glycosides	215.9488097
Deacetylisoipecoside|C07304	568.2035611	-1	[M+HCOO]-	MTAVTRZTGFLKSC-ONGZBVEHSA-N	C25H33NO11	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Terpene glycosides	217.8602223
Octreotide|C07306	1017.433181	-1	[M-H]-	DEQANNDTNATYII-UHFFFAOYSA-N	C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	Oligopeptides	236.0649577
Octreotide|C07306	1039.415181	-1	[M+Na-2H]-	DEQANNDTNATYII-UHFFFAOYSA-N	C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	Oligopeptides	241.5207509
Octreotide|C07306	1063.438681	-1	[M+HCOO]-	DEQANNDTNATYII-UHFFFAOYSA-N	C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	Oligopeptides	247.4843961
Cacodylate|C07308	136.958901	-1	[M-H]-	OGGXGZAMXPVRFZ-UHFFFAOYSA-N	C2H7AsO2	C[As](=O)(C)O	Pentaorganoarsanes	156.703444
Cacodylate|C07308	158.940901	-1	[M+Na-2H]-	OGGXGZAMXPVRFZ-UHFFFAOYSA-N	C2H7AsO2	C[As](=O)(C)O	Pentaorganoarsanes	162.0939332
Cacodylate|C07308	182.964401	-1	[M+HCOO]-	OGGXGZAMXPVRFZ-UHFFFAOYSA-N	C2H7AsO2	C[As](=O)(C)O	Pentaorganoarsanes	168.0052439
Sotalol|C07309	271.1121637	-1	[M-H]-	ZBMZVLHSJCTVON-UHFFFAOYSA-N	C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Sulfanilides	162.8751222
Sotalol|C07309	293.0941637	-1	[M+Na-2H]-	ZBMZVLHSJCTVON-UHFFFAOYSA-N	C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Sulfanilides	163.5476892
Sotalol|C07309	317.1176637	-1	[M+HCOO]-	ZBMZVLHSJCTVON-UHFFFAOYSA-N	C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Sulfanilides	164.3962889
Spironolactone|C07310	415.1948308	-1	[M-H]-	LXMSZDCAJNLERA-ZHYRCANASA-N	C24H32O4S	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C	Spironolactones and derivatives	203.9690893
Spironolactone|C07310	437.1768308	-1	[M+Na-2H]-	LXMSZDCAJNLERA-ZHYRCANASA-N	C24H32O4S	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C	Spironolactones and derivatives	204.7736696
Spironolactone|C07310	461.2003308	-1	[M+HCOO]-	LXMSZDCAJNLERA-ZHYRCANASA-N	C24H32O4S	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C	Spironolactones and derivatives	205.8118281
Stanozolol|C07311	327.2441639	-1	[M-H]-	LKAJKIOFIWVMDJ-IYRCEVNGSA-N	C21H32N2O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C	Estrane steroids	189.7673532
Stanozolol|C07311	349.2261639	-1	[M+Na-2H]-	LKAJKIOFIWVMDJ-IYRCEVNGSA-N	C21H32N2O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C	Estrane steroids	189.9411703
Stanozolol|C07311	373.2496639	-1	[M+HCOO]-	LKAJKIOFIWVMDJ-IYRCEVNGSA-N	C21H32N2O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C	Estrane steroids	190.2785517
Stavudine|C07312	223.072407	-1	[M-H]-	XNKLLVCARDGLGL-JGVFFNPUSA-N	C10H12N2O4	CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO	Nucleoside and nucleotide analogues	150.5065561
Stavudine|C07312	245.054407	-1	[M+Na-2H]-	XNKLLVCARDGLGL-JGVFFNPUSA-N	C10H12N2O4	CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO	Nucleoside and nucleotide analogues	150.6145749
Stavudine|C07312	269.077907	-1	[M+HCOO]-	XNKLLVCARDGLGL-JGVFFNPUSA-N	C10H12N2O4	CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO	Nucleoside and nucleotide analogues	150.8279746
Streptozocin|C07313	264.0836999	-1	[M-H]-	ZSJLQEPLLKMAKR-GKHCUFPYSA-N	C8H15N3O7	CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O	Hexoses	156.331117
Streptozocin|C07313	286.0656999	-1	[M+Na-2H]-	ZSJLQEPLLKMAKR-GKHCUFPYSA-N	C8H15N3O7	CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O	Hexoses	156.5175742
Streptozocin|C07313	310.0891999	-1	[M+HCOO]-	ZSJLQEPLLKMAKR-GKHCUFPYSA-N	C8H15N3O7	CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O	Hexoses	156.8283393
Sulfamethoxazole|C07315	252.0448123	-1	[M-H]-	JLKIGFTWXXRPMT-UHFFFAOYSA-N	C10H11N3O3S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	153.832134
Sulfamethoxazole|C07315	274.0268123	-1	[M+Na-2H]-	JLKIGFTWXXRPMT-UHFFFAOYSA-N	C10H11N3O3S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	153.8602157
Sulfamethoxazole|C07315	298.0503123	-1	[M+HCOO]-	JLKIGFTWXXRPMT-UHFFFAOYSA-N	C10H11N3O3S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	153.9891114
Sulfasalazine|C07316	397.0611907	-1	[M-H]-	OQANPHBRHBJGNZ-BKUYFWCQSA-N	C18H14N4O5S	C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N/N=C\3/C=CC(=O)C(=C3)C(=O)O	Benzenesulfonamides	184.4194343
Sulfasalazine|C07316	419.0431907	-1	[M+Na-2H]-	OQANPHBRHBJGNZ-BKUYFWCQSA-N	C18H14N4O5S	C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N/N=C\3/C=CC(=O)C(=C3)C(=O)O	Benzenesulfonamides	184.2111672
Sulfasalazine|C07316	443.0666907	-1	[M+HCOO]-	OQANPHBRHBJGNZ-BKUYFWCQSA-N	C18H14N4O5S	C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N/N=C\3/C=CC(=O)C(=C3)C(=O)O	Benzenesulfonamides	184.1214304
Sulfinpyrazone|C07317	403.1121637	-1	[M-H]-	MBGGBVCUIVRRBF-UHFFFAOYSA-N	C23H20N2O3S	C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4	Phenyl sulfoxides	187.5293328
Sulfinpyrazone|C07317	425.0941637	-1	[M+Na-2H]-	MBGGBVCUIVRRBF-UHFFFAOYSA-N	C23H20N2O3S	C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4	Phenyl sulfoxides	187.1285548
Sulfinpyrazone|C07317	449.1176637	-1	[M+HCOO]-	MBGGBVCUIVRRBF-UHFFFAOYSA-N	C23H20N2O3S	C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4	Phenyl sulfoxides	186.8304471
Sulfisoxazole|C07318	266.0604624	-1	[M-H]-	NHUHCSRWZMLRLA-UHFFFAOYSA-N	C11H13N3O3S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	158.3167374
Sulfisoxazole|C07318	288.0424624	-1	[M+Na-2H]-	NHUHCSRWZMLRLA-UHFFFAOYSA-N	C11H13N3O3S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	158.3741754
Sulfisoxazole|C07318	312.0659624	-1	[M+HCOO]-	NHUHCSRWZMLRLA-UHFFFAOYSA-N	C11H13N3O3S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	158.5402346
Sumatriptan|C07319	294.1281481	-1	[M-H]-	KQKPFRSPSRPDEB-UHFFFAOYSA-N	C14H21N3O2S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	Tryptamines and derivatives	170.624395
Sumatriptan|C07319	316.1101481	-1	[M+Na-2H]-	KQKPFRSPSRPDEB-UHFFFAOYSA-N	C14H21N3O2S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	Tryptamines and derivatives	170.9526742
Sumatriptan|C07319	340.1336481	-1	[M+HCOO]-	KQKPFRSPSRPDEB-UHFFFAOYSA-N	C14H21N3O2S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	Tryptamines and derivatives	171.4353425
Suprofen|C07320	259.0434153	-1	[M-H]-	MDKGKXOCJGEUJW-UHFFFAOYSA-N	C14H12O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	Aryl-phenylketones	159.6876896
Suprofen|C07320	281.0254153	-1	[M+Na-2H]-	MDKGKXOCJGEUJW-UHFFFAOYSA-N	C14H12O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	Aryl-phenylketones	159.4688783
Suprofen|C07320	305.0489153	-1	[M+HCOO]-	MDKGKXOCJGEUJW-UHFFFAOYSA-N	C14H12O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	Aryl-phenylketones	159.3500364
Ofloxacin|C07321	360.1364845	-1	[M-H]-	GSDSWSVVBLHKDQ-UHFFFAOYSA-N	C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	Quinoline carboxylic acids	186.2275384
Ofloxacin|C07321	382.1184845	-1	[M+Na-2H]-	GSDSWSVVBLHKDQ-UHFFFAOYSA-N	C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	Quinoline carboxylic acids	185.9660849
Ofloxacin|C07321	406.1419845	-1	[M+HCOO]-	GSDSWSVVBLHKDQ-UHFFFAOYSA-N	C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	Quinoline carboxylic acids	185.8200006
Olanzapine|C07322	311.1335678	-1	[M-H]-	WXPNDRBBWZMPQG-UHFFFAOYSA-N	C17H20N4S	CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C	Benzodiazepines	177.0126076
Olanzapine|C07322	333.1155678	-1	[M+Na-2H]-	WXPNDRBBWZMPQG-UHFFFAOYSA-N	C17H20N4S	CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C	Benzodiazepines	176.4213939
Olanzapine|C07322	357.1390678	-1	[M+HCOO]-	WXPNDRBBWZMPQG-UHFFFAOYSA-N	C17H20N4S	CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C	Benzodiazepines	175.9009003
Olsalazine|C07323	301.0465861	-1	[M-H]-	ULGVHUUBIHTFAM-PXNMLYILSA-N	C14H10N2O6	C1=CC(=C(C=C1N/N=C\2/C=CC(=O)C(=C2)C(=O)O)C(=O)O)O	Salicylic acids	165.5474556
Olsalazine|C07323	323.0285861	-1	[M+Na-2H]-	ULGVHUUBIHTFAM-PXNMLYILSA-N	C14H10N2O6	C1=CC(=C(C=C1N/N=C\2/C=CC(=O)C(=C2)C(=O)O)C(=O)O)O	Salicylic acids	165.110275
Olsalazine|C07323	347.0520861	-1	[M+HCOO]-	ULGVHUUBIHTFAM-PXNMLYILSA-N	C14H10N2O6	C1=CC(=C(C=C1N/N=C\2/C=CC(=O)C(=C2)C(=O)O)C(=O)O)O	Salicylic acids	164.7478961
Omeprazole|C07324	344.1074126	-1	[M-H]-	SUBDBMMJDZJVOS-UHFFFAOYSA-N	C17H19N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	Sulfinylbenzimidazoles	182.6451965
Omeprazole|C07324	366.0894126	-1	[M+Na-2H]-	SUBDBMMJDZJVOS-UHFFFAOYSA-N	C17H19N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	Sulfinylbenzimidazoles	182.414737
Omeprazole|C07324	390.1129126	-1	[M+HCOO]-	SUBDBMMJDZJVOS-UHFFFAOYSA-N	C17H19N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	Sulfinylbenzimidazoles	182.2968426
Ondansetron|C07325	292.1455124	-1	[M-H]-	FELGMEQIXOGIFQ-UHFFFAOYSA-N	C18H19N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	Carbazoles	177.436127
Ondansetron|C07325	314.1275124	-1	[M+Na-2H]-	FELGMEQIXOGIFQ-UHFFFAOYSA-N	C18H19N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	Carbazoles	176.9102944
Ondansetron|C07325	338.1510124	-1	[M+HCOO]-	FELGMEQIXOGIFQ-UHFFFAOYSA-N	C18H19N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	Carbazoles	176.4653188
1,5-Anhydro-D-glucitol|C07326	163.0611736	-1	[M-H]-	MPCAJMNYNOGXPB-SLPGGIOYSA-N	C6H12O5	C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Monosaccharides	130.0548544
1,5-Anhydro-D-glucitol|C07326	185.0431736	-1	[M+Na-2H]-	MPCAJMNYNOGXPB-SLPGGIOYSA-N	C6H12O5	C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Monosaccharides	131.3914031
1,5-Anhydro-D-glucitol|C07326	209.0666736	-1	[M+HCOO]-	MPCAJMNYNOGXPB-SLPGGIOYSA-N	C6H12O5	C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Monosaccharides	132.924042
3-Pyridinaldehyde|C07327	106.0298138	-1	[M-H]-	QJZUKDFHGGYHMC-UHFFFAOYSA-N	C6H5NO	C1=CC(=CN=C1)C=O	Pyridine carboxaldehydes	119.37139
3-Pyridinaldehyde|C07327	128.0118138	-1	[M+Na-2H]-	QJZUKDFHGGYHMC-UHFFFAOYSA-N	C6H5NO	C1=CC(=CN=C1)C=O	Pyridine carboxaldehydes	121.8275809
3-Pyridinaldehyde|C07327	152.0353138	-1	[M+HCOO]-	QJZUKDFHGGYHMC-UHFFFAOYSA-N	C6H5NO	C1=CC(=CN=C1)C=O	Pyridine carboxaldehydes	124.5616417
3-Methylbutanol|C07328	87.0815151	-1	[M-H]-	PHTQWCKDNZKARW-UHFFFAOYSA-N	C5H12O	CC(C)CCO	Primary alcohols	131.3562825
3-Methylbutanol|C07328	109.0635151	-1	[M+Na-2H]-	PHTQWCKDNZKARW-UHFFFAOYSA-N	C5H12O	CC(C)CCO	Primary alcohols	136.0852626
3-Methylbutanol|C07328	133.0870151	-1	[M+HCOO]-	PHTQWCKDNZKARW-UHFFFAOYSA-N	C5H12O	CC(C)CCO	Primary alcohols	141.292212
3-Methylbutanal|C07329	85.06586502	-1	[M-H]-	YGHRJJRRZDOVPD-UHFFFAOYSA-N	C5H10O	CC(C)CC=O	Alpha-hydrogen aldehydes	129.4074612
3-Methylbutanal|C07329	107.047865	-1	[M+Na-2H]-	YGHRJJRRZDOVPD-UHFFFAOYSA-N	C5H10O	CC(C)CC=O	Alpha-hydrogen aldehydes	134.0891095
3-Methylbutanal|C07329	131.071365	-1	[M+HCOO]-	YGHRJJRRZDOVPD-UHFFFAOYSA-N	C5H10O	CC(C)CC=O	Alpha-hydrogen aldehydes	139.2428586
3-Methyl-2-butenal|C07330	83.05021494	-1	[M-H]-	SEPQTYODOKLVSB-UHFFFAOYSA-N	C5H8O	CC(=CC=O)C	Enals	124.997255
3-Methyl-2-butenal|C07330	105.0322149	-1	[M+Na-2H]-	SEPQTYODOKLVSB-UHFFFAOYSA-N	C5H8O	CC(=CC=O)C	Enals	129.6295698
3-Methyl-2-butenal|C07330	129.0557149	-1	[M+HCOO]-	SEPQTYODOKLVSB-UHFFFAOYSA-N	C5H8O	CC(=CC=O)C	Enals	134.7278718
Dibenzylsuccinate|C07332	297.1132092	-1	[M-H]-	ODBOBZHTGBGYCK-UHFFFAOYSA-N	C18H18O4	C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2	Benzyloxycarbonyls	174.281016
Dibenzylsuccinate|C07332	319.0952092	-1	[M+Na-2H]-	ODBOBZHTGBGYCK-UHFFFAOYSA-N	C18H18O4	C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2	Benzyloxycarbonyls	173.9627677
Dibenzylsuccinate|C07332	343.1187092	-1	[M+HCOO]-	ODBOBZHTGBGYCK-UHFFFAOYSA-N	C18H18O4	C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2	Benzyloxycarbonyls	173.7395899
Oxacillin|C07334	400.0972419	-1	[M-H]-	UWYHMGVUTGAWSP-JKIFEVAISA-N	C19H19N3O5S	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	192.688514
Oxacillin|C07334	422.0792419	-1	[M+Na-2H]-	UWYHMGVUTGAWSP-JKIFEVAISA-N	C19H19N3O5S	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	192.6873017
Oxacillin|C07334	446.1027419	-1	[M+HCOO]-	UWYHMGVUTGAWSP-JKIFEVAISA-N	C19H19N3O5S	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	192.8320885
2-Amino-3-oxo-4-phosphonooxybutyrate|C07335	211.9965383	-1	[M-H]-	LMKSRFWSQAKTOE-VKHMYHEASA-N	C4H8NO7P	C(C(=O)[C@@H](C(=O)O)N)OP(=O)(O)O	Alpha amino acids	135.0351763
2-Amino-3-oxo-4-phosphonooxybutyrate|C07335	233.9785383	-1	[M+Na-2H]-	LMKSRFWSQAKTOE-VKHMYHEASA-N	C4H8NO7P	C(C(=O)[C@@H](C(=O)O)N)OP(=O)(O)O	Alpha amino acids	136.2157527
2-Amino-3-oxo-4-phosphonooxybutyrate|C07335	258.0020383	-1	[M+HCOO]-	LMKSRFWSQAKTOE-VKHMYHEASA-N	C4H8NO7P	C(C(=O)[C@@H](C(=O)O)N)OP(=O)(O)O	Alpha amino acids	137.5788441
Quazepam|C07336	385.01946	-1	[M-H]-	IKMPWMZBZSAONZ-UHFFFAOYSA-N	C17H11ClF4N2S	C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F	1,4-benzodiazepines	170.3909139
Quazepam|C07336	407.00146	-1	[M+Na-2H]-	IKMPWMZBZSAONZ-UHFFFAOYSA-N	C17H11ClF4N2S	C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F	1,4-benzodiazepines	169.3051736
Quazepam|C07336	431.02496	-1	[M+HCOO]-	IKMPWMZBZSAONZ-UHFFFAOYSA-N	C17H11ClF4N2S	C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F	1,4-benzodiazepines	168.2611842
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid|C07338	311.2227598	-1	[M-H]-	PLWDMWAXENHPLY-PDBSFCERSA-N	C18H32O4	CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	182.9401594
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid|C07338	333.2047598	-1	[M+Na-2H]-	PLWDMWAXENHPLY-PDBSFCERSA-N	C18H32O4	CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	184.5428121
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid|C07338	357.2282598	-1	[M+HCOO]-	PLWDMWAXENHPLY-PDBSFCERSA-N	C18H32O4	CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	186.4554862
Quinacrine|C07339	398.2004405	-1	[M-H]-	GPKJTRJOBQGKQK-UHFFFAOYSA-N	C23H30ClN3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	Acridines	201.0563637
Quinacrine|C07339	420.1824405	-1	[M+Na-2H]-	GPKJTRJOBQGKQK-UHFFFAOYSA-N	C23H30ClN3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	Acridines	201.5579021
Quinacrine|C07339	444.2059405	-1	[M+HCOO]-	GPKJTRJOBQGKQK-UHFFFAOYSA-N	C23H30ClN3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	Acridines	202.2591548
Quinapril hydrochloride|C07340	473.18485	-1	[M-H]-	IBBLRJGOOANPTQ-JKVLGAQCSA-N	C25H31ClN2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O.Cl	Dipeptides	208.513839
Quinapril hydrochloride|C07340	495.16685	-1	[M+Na-2H]-	IBBLRJGOOANPTQ-JKVLGAQCSA-N	C25H31ClN2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O.Cl	Dipeptides	209.9588696
Quinapril hydrochloride|C07340	519.19035	-1	[M+HCOO]-	IBBLRJGOOANPTQ-JKVLGAQCSA-N	C25H31ClN2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O.Cl	Dipeptides	211.6897499
Oxamniquine|C07341	278.1509917	-1	[M-H]-	XCGYUJZMCCFSRP-UHFFFAOYSA-N	C14H21N3O3	CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	Nitroquinolines and derivatives	169.0407474
Oxamniquine|C07341	300.1329917	-1	[M+Na-2H]-	XCGYUJZMCCFSRP-UHFFFAOYSA-N	C14H21N3O3	CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	Nitroquinolines and derivatives	169.2459048
Oxamniquine|C07341	324.1564917	-1	[M+HCOO]-	XCGYUJZMCCFSRP-UHFFFAOYSA-N	C14H21N3O3	CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	Nitroquinolines and derivatives	169.5951904
Quinethazone|C07342	288.02149	-1	[M-H]-	AGMMTXLNIQSRCG-UHFFFAOYSA-N	C10H12ClN3O3S	CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl	Quinazolines	158.4560586
Quinethazone|C07342	310.00349	-1	[M+Na-2H]-	AGMMTXLNIQSRCG-UHFFFAOYSA-N	C10H12ClN3O3S	CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl	Quinazolines	158.5766395
Quinethazone|C07342	334.02699	-1	[M+HCOO]-	AGMMTXLNIQSRCG-UHFFFAOYSA-N	C10H12ClN3O3S	CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl	Quinazolines	158.8147374
2-Hydroxyphytanoyl-CoA|C07343	1076.39509	-1	[M-H]-	WNVFJMYPVBOLKV-KUUVZDDLSA-N	C41H74N7O18P3S	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Long-chain fatty acyl CoAs	297.1705109
2-Hydroxyphytanoyl-CoA|C07343	1098.37709	-1	[M+Na-2H]-	WNVFJMYPVBOLKV-KUUVZDDLSA-N	C41H74N7O18P3S	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Long-chain fatty acyl CoAs	303.4467628
2-Hydroxyphytanoyl-CoA|C07343	1122.40059	-1	[M+HCOO]-	WNVFJMYPVBOLKV-KUUVZDDLSA-N	C41H74N7O18P3S	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	Long-chain fatty acyl CoAs	310.2383076
3-Hydroxyquinine|C07344	339.1713928	-1	[M-H]-	BSRUJCFCZKMFMB-YGHPHNMRSA-N	C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@]4(C=C)O)O	Cinchona alkaloids	188.2524984
3-Hydroxyquinine|C07344	361.1533928	-1	[M+Na-2H]-	BSRUJCFCZKMFMB-YGHPHNMRSA-N	C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@]4(C=C)O)O	Cinchona alkaloids	188.3612328
3-Hydroxyquinine|C07344	385.1768928	-1	[M+HCOO]-	BSRUJCFCZKMFMB-YGHPHNMRSA-N	C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@]4(C=C)O)O	Cinchona alkaloids	188.6299883
Betaine aldehyde hydrate|C07345	119.0951538	-1	[M-H]-	HEHORKLRCFPRON-UHFFFAOYSA-N	C5H14NO2	C[N+](C)(C)CC(O)O	Cholines	136.6311097
Betaine aldehyde hydrate|C07345	141.0771538	-1	[M+Na-2H]-	HEHORKLRCFPRON-UHFFFAOYSA-N	C5H14NO2	C[N+](C)(C)CC(O)O	Cholines	139.3271097
Betaine aldehyde hydrate|C07345	165.1006538	-1	[M+HCOO]-	HEHORKLRCFPRON-UHFFFAOYSA-N	C5H14NO2	C[N+](C)(C)CC(O)O	Cholines	142.3130227
Oxandrolone|C07346	305.2121951	-1	[M-H]-	QSLJIVKCVHQPLV-PEMPUTJUSA-N	C19H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C	Steroid lactones	183.2150828
Oxandrolone|C07346	327.1941951	-1	[M+Na-2H]-	QSLJIVKCVHQPLV-PEMPUTJUSA-N	C19H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C	Steroid lactones	183.4777408
Oxandrolone|C07346	351.2176951	-1	[M+HCOO]-	QSLJIVKCVHQPLV-PEMPUTJUSA-N	C19H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C	Steroid lactones	183.9064118
Thiophene-2-carbonyl-CoA|C07347	876.090545	-1	[M-H]-	APTYNAZODMUFPO-CITAKDKDSA-N	C26H38N7O17P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CS4)O	Acyl CoAs	243.8490897
Thiophene-2-carbonyl-CoA|C07347	898.072545	-1	[M+Na-2H]-	APTYNAZODMUFPO-CITAKDKDSA-N	C26H38N7O17P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CS4)O	Acyl CoAs	247.8971277
Thiophene-2-carbonyl-CoA|C07347	922.096045	-1	[M+HCOO]-	APTYNAZODMUFPO-CITAKDKDSA-N	C26H38N7O17P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CS4)O	Acyl CoAs	252.3839027
5-Hydroxythiophene-2-carbonyl-CoA|C07348	892.0854596	-1	[M-H]-	FPGGFDFVBURFIF-CHFXFMJMSA-N	C26H38N7O18P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS/C(=C/4\C=CC(=O)S4)/O)O	NA	248.0390165
5-Hydroxythiophene-2-carbonyl-CoA|C07348	914.0674596	-1	[M+Na-2H]-	FPGGFDFVBURFIF-CHFXFMJMSA-N	C26H38N7O18P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS/C(=C/4\C=CC(=O)S4)/O)O	NA	252.1328307
5-Hydroxythiophene-2-carbonyl-CoA|C07348	938.0909596	-1	[M+HCOO]-	FPGGFDFVBURFIF-CHFXFMJMSA-N	C26H38N7O18P3S2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS/C(=C/4\C=CC(=O)S4)/O)O	NA	256.6640919
3'-Demethylstaurosporine|C07349	451.1775408	-1	[M-H]-	YFYYWLWHOINTHH-FCHZLITKSA-N	C27H24N4O3	C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)O	Indolocarbazoles	213.4663753
3'-Demethylstaurosporine|C07349	473.1595408	-1	[M+Na-2H]-	YFYYWLWHOINTHH-FCHZLITKSA-N	C27H24N4O3	C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)O	Indolocarbazoles	213.4530826
3'-Demethylstaurosporine|C07349	497.1830408	-1	[M+HCOO]-	YFYYWLWHOINTHH-FCHZLITKSA-N	C27H24N4O3	C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)O	Indolocarbazoles	213.5998499
Phlorisovalerophenone|C07350	209.081909	-1	[M-H]-	VSDWHZGJGWMIRN-UHFFFAOYSA-N	C11H14O4	CC(C)CC(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	147.4708112
Phlorisovalerophenone|C07350	231.063909	-1	[M+Na-2H]-	VSDWHZGJGWMIRN-UHFFFAOYSA-N	C11H14O4	CC(C)CC(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	148.0474065
Phlorisovalerophenone|C07350	255.087409	-1	[M+HCOO]-	VSDWHZGJGWMIRN-UHFFFAOYSA-N	C11H14O4	CC(C)CC(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	148.7756692
Phlorisobutyrophenone|C07351	195.066259	-1	[M-H]-	BNEBXEZRBLYBCZ-UHFFFAOYSA-N	C10H12O4	CC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	141.8616886
Phlorisobutyrophenone|C07351	217.048259	-1	[M+Na-2H]-	BNEBXEZRBLYBCZ-UHFFFAOYSA-N	C10H12O4	CC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	142.5384014
Phlorisobutyrophenone|C07351	241.071759	-1	[M+HCOO]-	BNEBXEZRBLYBCZ-UHFFFAOYSA-N	C10H12O4	CC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	143.366789
(7S,8S)-DiHODE|C07354	311.2227598	-1	[M-H]-	NMONGVDUESEHOK-MPOZZNMKSA-N	C18H32O4	CCCCC/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)O)O)O	Lineolic acids and derivatives	182.1470609
(7S,8S)-DiHODE|C07354	333.2047598	-1	[M+Na-2H]-	NMONGVDUESEHOK-MPOZZNMKSA-N	C18H32O4	CCCCC/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)O)O)O	Lineolic acids and derivatives	183.679599
(7S,8S)-DiHODE|C07354	357.2282598	-1	[M+HCOO]-	NMONGVDUESEHOK-MPOZZNMKSA-N	C18H32O4	CCCCC/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)O)O)O	Lineolic acids and derivatives	185.515809
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid|C07355	313.2384098	-1	[M-H]-	WBZXABQRBWTVNN-JINBKUQRSA-N	C18H34O4	CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Long-chain fatty acids	182.9780016
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid|C07355	335.2204098	-1	[M+Na-2H]-	WBZXABQRBWTVNN-JINBKUQRSA-N	C18H34O4	CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Long-chain fatty acids	184.4221189
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid|C07355	359.2439098	-1	[M+HCOO]-	WBZXABQRBWTVNN-JINBKUQRSA-N	C18H34O4	CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Long-chain fatty acids	186.1630602
Oxaprozin|C07356	292.0978935	-1	[M-H]-	OFPXSFXSNFPTHF-UHFFFAOYSA-N	C18H15NO3	C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3	Phenyl-1,3-oxazoles	171.6880926
Oxaprozin|C07356	314.0798935	-1	[M+Na-2H]-	OFPXSFXSNFPTHF-UHFFFAOYSA-N	C18H15NO3	C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3	Phenyl-1,3-oxazoles	170.9452938
Oxaprozin|C07356	338.1033935	-1	[M+HCOO]-	OFPXSFXSNFPTHF-UHFFFAOYSA-N	C18H15NO3	C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3	Phenyl-1,3-oxazoles	170.2643721
(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid|C07357	309.2071097	-1	[M-H]-	VWKNCZXDXPBMJN-SEACIKGESA-N	C18H30O4	CC/C=C\C/C=C\C/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Lineolic acids and derivatives	180.7487342
(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid|C07357	331.1891097	-1	[M+Na-2H]-	VWKNCZXDXPBMJN-SEACIKGESA-N	C18H30O4	CC/C=C\C/C=C\C/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Lineolic acids and derivatives	182.2422324
(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid|C07357	355.2126097	-1	[M+HCOO]-	VWKNCZXDXPBMJN-SEACIKGESA-N	C18H30O4	CC/C=C\C/C=C\C/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Lineolic acids and derivatives	184.0346359
Oxazepam|C07359	285.0436054	-1	[M-H]-	ADIMAYPTOBDMTL-UHFFFAOYSA-N	C15H11ClN2O2	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	1,4-benzodiazepines	163.0905624
Oxazepam|C07359	307.0256054	-1	[M+Na-2H]-	ADIMAYPTOBDMTL-UHFFFAOYSA-N	C15H11ClN2O2	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	1,4-benzodiazepines	162.4045473
Oxazepam|C07359	331.0491054	-1	[M+HCOO]-	ADIMAYPTOBDMTL-UHFFFAOYSA-N	C15H11ClN2O2	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	1,4-benzodiazepines	161.7746812
Oxybutynin|C07360	356.2230941	-1	[M-H]-	XIQVNETUBQGFHX-UHFFFAOYSA-N	C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	Benzene and substituted derivatives	189.7254527
Oxybutynin|C07360	378.2050941	-1	[M+Na-2H]-	XIQVNETUBQGFHX-UHFFFAOYSA-N	C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	Benzene and substituted derivatives	190.473915
Oxybutynin|C07360	402.2285941	-1	[M+HCOO]-	XIQVNETUBQGFHX-UHFFFAOYSA-N	C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	Benzene and substituted derivatives	191.4404091
Piperacillin sodium|C07361	538.1377637	-1	[M-H]-	WCMIIGXFCMNQDS-IDYPWDAWSA-M	C23H26N5NaO7S	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]	NA	207.2907942
Piperacillin sodium|C07361	560.1197637	-1	[M+Na-2H]-	WCMIIGXFCMNQDS-IDYPWDAWSA-M	C23H26N5NaO7S	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]	NA	208.5531546
Piperacillin sodium|C07361	584.1432637	-1	[M+HCOO]-	WCMIIGXFCMNQDS-IDYPWDAWSA-M	C23H26N5NaO7S	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]	NA	210.079511
Pipobroman|C07362	352.9505521	-1	[M-H]-	NJBFOOCLYDNZJN-UHFFFAOYSA-N	C10H16Br2N2O2	C1CN(CCN1C(=O)CCBr)C(=O)CCBr	Piperazines	164.8663847
Pipobroman|C07362	374.9325521	-1	[M+Na-2H]-	NJBFOOCLYDNZJN-UHFFFAOYSA-N	C10H16Br2N2O2	C1CN(CCN1C(=O)CCBr)C(=O)CCBr	Piperazines	166.1818717
Pipobroman|C07362	398.9560521	-1	[M+HCOO]-	NJBFOOCLYDNZJN-UHFFFAOYSA-N	C10H16Br2N2O2	C1CN(CCN1C(=O)CCBr)C(=O)CCBr	Piperazines	167.7235385
Oxymetazoline|C07363	259.1815636	-1	[M-H]-	WYWIFABBXFUGLM-UHFFFAOYSA-N	C16H24N2O	CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C	Xylenols	170.8481548
Oxymetazoline|C07363	281.1635636	-1	[M+Na-2H]-	WYWIFABBXFUGLM-UHFFFAOYSA-N	C16H24N2O	CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C	Xylenols	171.0629743
Oxymetazoline|C07363	305.1870636	-1	[M+HCOO]-	WYWIFABBXFUGLM-UHFFFAOYSA-N	C16H24N2O	CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C	Xylenols	171.419789
Prazepam|C07366	323.095641	-1	[M-H]-	MWQCHHACWWAQLJ-UHFFFAOYSA-N	C19H17ClN2O	C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4	1,4-benzodiazepines	179.2727768
Prazepam|C07366	345.077641	-1	[M+Na-2H]-	MWQCHHACWWAQLJ-UHFFFAOYSA-N	C19H17ClN2O	C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4	1,4-benzodiazepines	178.5974653
Prazepam|C07366	369.101141	-1	[M+HCOO]-	MWQCHHACWWAQLJ-UHFFFAOYSA-N	C19H17ClN2O	C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4	1,4-benzodiazepines	177.9949037
Praziquantel|C07367	311.1764782	-1	[M-H]-	FSVJFNAIGNNGKK-UHFFFAOYSA-N	C19H24N2O2	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	Tetrahydroisoquinolines	177.2699233
Praziquantel|C07367	333.1584782	-1	[M+Na-2H]-	FSVJFNAIGNNGKK-UHFFFAOYSA-N	C19H24N2O2	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	Tetrahydroisoquinolines	177.0982739
Praziquantel|C07367	357.1819782	-1	[M+HCOO]-	FSVJFNAIGNNGKK-UHFFFAOYSA-N	C19H24N2O2	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	Tetrahydroisoquinolines	177.0425822
Prazosin|C07368	382.1520543	-1	[M-H]-	IENZQIKPVFGBNW-UHFFFAOYSA-N	C19H21N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	N-arylpiperazines	190.7447287
Prazosin|C07368	404.1340543	-1	[M+Na-2H]-	IENZQIKPVFGBNW-UHFFFAOYSA-N	C19H21N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	N-arylpiperazines	190.6847019
Prazosin|C07368	428.1575543	-1	[M+HCOO]-	IENZQIKPVFGBNW-UHFFFAOYSA-N	C19H21N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	N-arylpiperazines	190.7595552
Prednisolone|C07369	359.1863742	-1	[M-H]-	OIGNJSKKLXVSLS-VWUMJDOOSA-N	C21H28O5	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O	21-hydroxysteroids	191.4585642
Prednisolone|C07369	381.1683742	-1	[M+Na-2H]-	OIGNJSKKLXVSLS-VWUMJDOOSA-N	C21H28O5	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O	21-hydroxysteroids	191.8144857
Prednisolone|C07369	405.1918742	-1	[M+HCOO]-	OIGNJSKKLXVSLS-VWUMJDOOSA-N	C21H28O5	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O	21-hydroxysteroids	192.3552713
Prednisone|C07370	357.1707241	-1	[M-H]-	XOFYZVNMUHMLCC-ZPOLXVRWSA-N	C21H26O5	C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C	21-hydroxysteroids	191.1144231
Prednisone|C07370	379.1527241	-1	[M+Na-2H]-	XOFYZVNMUHMLCC-ZPOLXVRWSA-N	C21H26O5	C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C	21-hydroxysteroids	191.3736409
Prednisone|C07370	403.1762241	-1	[M+HCOO]-	XOFYZVNMUHMLCC-ZPOLXVRWSA-N	C21H26O5	C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C	21-hydroxysteroids	191.8077213
Primidone|C07371	217.0982278	-1	[M-H]-	DQMZLTXERSFNPB-UHFFFAOYSA-N	C12H14N2O2	CCC1(C(=O)NCNC1=O)C2=CC=CC=C2	Hydropyrimidines	151.4552954
Primidone|C07371	239.0802278	-1	[M+Na-2H]-	DQMZLTXERSFNPB-UHFFFAOYSA-N	C12H14N2O2	CCC1(C(=O)NCNC1=O)C2=CC=CC=C2	Hydropyrimidines	151.595231
Primidone|C07371	263.1037278	-1	[M+HCOO]-	DQMZLTXERSFNPB-UHFFFAOYSA-N	C12H14N2O2	CCC1(C(=O)NCNC1=O)C2=CC=CC=C2	Hydropyrimidines	151.8474538
Probenecid|C07372	284.0961792	-1	[M-H]-	DBABZHXKTCFAPX-UHFFFAOYSA-N	C13H19NO4S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	Benzenesulfonamides	163.7385035
Probenecid|C07372	306.0781792	-1	[M+Na-2H]-	DBABZHXKTCFAPX-UHFFFAOYSA-N	C13H19NO4S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	Benzenesulfonamides	164.2340331
Probenecid|C07372	330.1016792	-1	[M+HCOO]-	DBABZHXKTCFAPX-UHFFFAOYSA-N	C13H19NO4S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	Benzenesulfonamides	164.8880315
Probucol|C07373	515.3022732	-1	[M-H]-	FYPMFJGVHOHGLL-UHFFFAOYSA-N	C31H48O2S2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	Phenylpropanes	201.0646318
Probucol|C07373	537.2842732	-1	[M+Na-2H]-	FYPMFJGVHOHGLL-UHFFFAOYSA-N	C31H48O2S2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	Phenylpropanes	201.58386
Probucol|C07373	561.3077732	-1	[M+HCOO]-	FYPMFJGVHOHGLL-UHFFFAOYSA-N	C31H48O2S2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	Phenylpropanes	202.3323195
Procaine|C07375	235.145178	-1	[M-H]-	MFDFERRIHVXMIY-UHFFFAOYSA-N	C13H20N2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	159.250858
Procaine|C07375	257.127178	-1	[M+Na-2H]-	MFDFERRIHVXMIY-UHFFFAOYSA-N	C13H20N2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	159.8544815
Procaine|C07375	281.150678	-1	[M+HCOO]-	MFDFERRIHVXMIY-UHFFFAOYSA-N	C13H20N2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	160.6204531
Procarbazine hydrochloride|C07376	256.1221901	-1	[M-H]-	DERJYEZSLHIUKF-UHFFFAOYSA-N	C12H20ClN3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl	Benzamides	161.0593626
Procarbazine hydrochloride|C07376	278.1041901	-1	[M+Na-2H]-	DERJYEZSLHIUKF-UHFFFAOYSA-N	C12H20ClN3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl	Benzamides	162.2336299
Procarbazine hydrochloride|C07376	302.1276901	-1	[M+HCOO]-	DERJYEZSLHIUKF-UHFFFAOYSA-N	C12H20ClN3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl	Benzamides	163.6258852
Procyclidine|C07378	286.2176148	-1	[M-H]-	WYDUSKDSKCASEF-UHFFFAOYSA-N	C19H29NO	C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	Aralkylamines	176.8300677
Procyclidine|C07378	308.1996148	-1	[M+Na-2H]-	WYDUSKDSKCASEF-UHFFFAOYSA-N	C19H29NO	C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	Aralkylamines	177.0549009
Procyclidine|C07378	332.2231148	-1	[M+HCOO]-	WYDUSKDSKCASEF-UHFFFAOYSA-N	C19H29NO	C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	Aralkylamines	177.4346367
Promazine|C07379	283.1274198	-1	[M-H]-	ZGUGWUXLJSTTMA-UHFFFAOYSA-N	C17H20N2S	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	Phenothiazines	169.7265366
Promazine|C07379	305.1094198	-1	[M+Na-2H]-	ZGUGWUXLJSTTMA-UHFFFAOYSA-N	C17H20N2S	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	Phenothiazines	169.2458399
Promazine|C07379	329.1329198	-1	[M+HCOO]-	ZGUGWUXLJSTTMA-UHFFFAOYSA-N	C17H20N2S	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	Phenothiazines	168.8359803
Propafenone|C07381	340.1917939	-1	[M-H]-	JWHAUXFOSRPERK-UHFFFAOYSA-N	C21H27NO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	Linear 1,3-diarylpropanoids	187.0771089
Propafenone|C07381	362.1737939	-1	[M+Na-2H]-	JWHAUXFOSRPERK-UHFFFAOYSA-N	C21H27NO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	Linear 1,3-diarylpropanoids	187.6395437
Propafenone|C07381	386.1972939	-1	[M+HCOO]-	JWHAUXFOSRPERK-UHFFFAOYSA-N	C21H27NO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	Linear 1,3-diarylpropanoids	188.4059382
Proparacaine|C07383	293.1870429	-1	[M-H]-	KCLANYCVBBTKTO-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N	Benzoic acid esters	173.6784844
Proparacaine|C07383	315.1690429	-1	[M+Na-2H]-	KCLANYCVBBTKTO-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N	Benzoic acid esters	174.3933002
Proparacaine|C07383	339.1925429	-1	[M+HCOO]-	KCLANYCVBBTKTO-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N	Benzoic acid esters	175.3004365
Propiomazine hydrochloride|C07384	375.1303123	-1	[M-H]-	UGVNGSMLNPWNNA-UHFFFAOYSA-N	C20H25ClN2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C.Cl	Phenothiazines	191.9547538
Propiomazine hydrochloride|C07384	397.1123123	-1	[M+Na-2H]-	UGVNGSMLNPWNNA-UHFFFAOYSA-N	C20H25ClN2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C.Cl	Phenothiazines	192.2516574
Propiomazine hydrochloride|C07384	421.1358123	-1	[M+HCOO]-	UGVNGSMLNPWNNA-UHFFFAOYSA-N	C20H25ClN2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C.Cl	Phenothiazines	192.7152268
Pyrantel pamoate|C07389	593.1751579	-1	[M-H]-	AQXXZDYPVDOQEE-MXDQRGINSA-N	C34H30N2O6S	CN1CCCN=C1/C=C/C2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	Naphthalenecarboxylic acids	231.7710675
Pyrantel pamoate|C07389	615.1571579	-1	[M+Na-2H]-	AQXXZDYPVDOQEE-MXDQRGINSA-N	C34H30N2O6S	CN1CCCN=C1/C=C/C2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	Naphthalenecarboxylic acids	232.9022047
Pyrantel pamoate|C07389	639.1806579	-1	[M+HCOO]-	AQXXZDYPVDOQEE-MXDQRGINSA-N	C34H30N2O6S	CN1CCCN=C1/C=C/C2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	Naphthalenecarboxylic acids	234.2991864
Pyrimethamine|C07391	247.0755742	-1	[M-H]-	WKSAUQYGYAYLPV-UHFFFAOYSA-N	C12H13ClN4	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	Aminopyrimidines and derivatives	156.9673443
Pyrimethamine|C07391	269.0575742	-1	[M+Na-2H]-	WKSAUQYGYAYLPV-UHFFFAOYSA-N	C12H13ClN4	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	Aminopyrimidines and derivatives	157.0491395
Pyrimethamine|C07391	293.0810742	-1	[M+HCOO]-	WKSAUQYGYAYLPV-UHFFFAOYSA-N	C12H13ClN4	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	Aminopyrimidines and derivatives	157.2476311
Oxymetholone|C07393	331.2278451	-1	[M-H]-	ICMWWNHDUZJFDW-DHODBPELSA-N	C21H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C	Androgens and derivatives	188.1759803
Oxymetholone|C07393	353.2098451	-1	[M+Na-2H]-	ICMWWNHDUZJFDW-DHODBPELSA-N	C21H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C	Androgens and derivatives	188.5753111
Oxymetholone|C07393	377.2333451	-1	[M+HCOO]-	ICMWWNHDUZJFDW-DHODBPELSA-N	C21H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C	Androgens and derivatives	189.1583934
Paclitaxel|C07394	852.3236557	-1	[M-H]-	RCINICONZNJXQF-VAZQATRQSA-N	C47H51NO14	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	Taxanes and derivatives	255.184443
Paclitaxel|C07394	874.3056557	-1	[M+Na-2H]-	RCINICONZNJXQF-VAZQATRQSA-N	C47H51NO14	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	Taxanes and derivatives	259.8314032
Paclitaxel|C07394	898.3291557	-1	[M+HCOO]-	RCINICONZNJXQF-VAZQATRQSA-N	C47H51NO14	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	Taxanes and derivatives	264.9817232
Pamidronate|C07395	233.993775	-1	[M-H]-	WRUUGTRCQOWXEG-UHFFFAOYSA-N	C3H11NO7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	136.3820258
Pamidronate|C07395	255.975775	-1	[M+Na-2H]-	WRUUGTRCQOWXEG-UHFFFAOYSA-N	C3H11NO7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	137.7138347
Pamidronate|C07395	279.999275	-1	[M+HCOO]-	WRUUGTRCQOWXEG-UHFFFAOYSA-N	C3H11NO7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	139.2409014
Quetiapine|C07397	382.1594482	-1	[M-H]-	URKOMYMAXPYINW-UHFFFAOYSA-N	C21H25N3O2S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	Dibenzothiazepines	188.1548338
Quetiapine|C07397	404.1414482	-1	[M+Na-2H]-	URKOMYMAXPYINW-UHFFFAOYSA-N	C21H25N3O2S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	Dibenzothiazepines	188.147649
Quetiapine|C07397	428.1649482	-1	[M+HCOO]-	URKOMYMAXPYINW-UHFFFAOYSA-N	C21H25N3O2S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	Dibenzothiazepines	188.2823193
Quinapril|C07398	437.2081723	-1	[M-H]-	JSDRRTOADPPCHY-HSQYWUDLSA-N	C25H30N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O	Dipeptides	201.6184041
Quinapril|C07398	459.1901723	-1	[M+Na-2H]-	JSDRRTOADPPCHY-HSQYWUDLSA-N	C25H30N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O	Dipeptides	202.546039
Quinapril|C07398	483.2136723	-1	[M+HCOO]-	JSDRRTOADPPCHY-HSQYWUDLSA-N	C25H30N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O	Dipeptides	203.7134709
Pralidoxime|C07400	136.064188	-1	[M-H]-	JBKPUQTUERUYQE-VOTSOKGWSA-O	C7H9N2O	CN\1C=CC=C/C1=C\[NH+]=O	Dihydropyridines	128.9219096
Pralidoxime|C07400	158.046188	-1	[M+Na-2H]-	JBKPUQTUERUYQE-VOTSOKGWSA-O	C7H9N2O	CN\1C=CC=C/C1=C\[NH+]=O	Dihydropyridines	130.6215772
Pralidoxime|C07400	182.069688	-1	[M+HCOO]-	JBKPUQTUERUYQE-VOTSOKGWSA-O	C7H9N2O	CN\1C=CC=C/C1=C\[NH+]=O	Dihydropyridines	132.5456003
Procainamide|C07401	234.1611625	-1	[M-H]-	REQCZEXYDRLIBE-UHFFFAOYSA-N	C13H21N3O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	Aminobenzamides	159.4536927
Procainamide|C07401	256.1431625	-1	[M+Na-2H]-	REQCZEXYDRLIBE-UHFFFAOYSA-N	C13H21N3O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	Aminobenzamides	160.1337366
Procainamide|C07401	280.1666625	-1	[M+HCOO]-	REQCZEXYDRLIBE-UHFFFAOYSA-N	C13H21N3O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	Aminobenzamides	160.9840362
Procarbazine|C07402	220.1455124	-1	[M-H]-	CPTBDICYNRMXFX-UHFFFAOYSA-N	C12H19N3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC	Benzamides	156.1873721
Procarbazine|C07402	242.1275124	-1	[M+Na-2H]-	CPTBDICYNRMXFX-UHFFFAOYSA-N	C12H19N3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC	Benzamides	156.9569579
Procarbazine|C07402	266.1510124	-1	[M+HCOO]-	CPTBDICYNRMXFX-UHFFFAOYSA-N	C12H19N3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC	Benzamides	157.9028065
Prochlorperazine|C07403	372.1306466	-1	[M-H]-	WIKYUJGCLQQFNW-UHFFFAOYSA-N	C20H24ClN3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	Phenothiazines	183.6891799
Prochlorperazine|C07403	394.1126466	-1	[M+Na-2H]-	WIKYUJGCLQQFNW-UHFFFAOYSA-N	C20H24ClN3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	Phenothiazines	183.166489
Prochlorperazine|C07403	418.1361466	-1	[M+HCOO]-	WIKYUJGCLQQFNW-UHFFFAOYSA-N	C20H24ClN3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	Phenothiazines	182.7327408
Promethazine|C07404	283.1274198	-1	[M-H]-	PWWVAXIEGOYWEE-UHFFFAOYSA-N	C17H20N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	Phenothiazines	169.5776799
Promethazine|C07404	305.1094198	-1	[M+Na-2H]-	PWWVAXIEGOYWEE-UHFFFAOYSA-N	C17H20N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	Phenothiazines	169.0368506
Promethazine|C07404	329.1329198	-1	[M+HCOO]-	PWWVAXIEGOYWEE-UHFFFAOYSA-N	C17H20N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	Phenothiazines	168.560343
Propiomazine|C07405	339.1536346	-1	[M-H]-	UVOIBTBFPOZKGP-UHFFFAOYSA-N	C20H24N2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	Phenothiazines	186.5730738
Propiomazine|C07405	361.1356346	-1	[M+Na-2H]-	UVOIBTBFPOZKGP-UHFFFAOYSA-N	C20H24N2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	Phenothiazines	186.3831128
Propiomazine|C07405	385.1591346	-1	[M+HCOO]-	UVOIBTBFPOZKGP-UHFFFAOYSA-N	C20H24N2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	Phenothiazines	186.3124021
Propoxyphene|C07406	338.2125294	-1	[M-H]-	XLMALTXPSGQGBX-GCJKJVERSA-N	C22H29NO2	CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C	Stilbenes	191.9070709
Propoxyphene|C07406	360.1945294	-1	[M+Na-2H]-	XLMALTXPSGQGBX-GCJKJVERSA-N	C22H29NO2	CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C	Stilbenes	192.1482776
Propoxyphene|C07406	384.2180294	-1	[M+HCOO]-	XLMALTXPSGQGBX-GCJKJVERSA-N	C22H29NO2	CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C	Stilbenes	192.5566423
Propranolol|C07407	258.1499291	-1	[M-H]-	AQHHHDLHHXJYJD-UHFFFAOYSA-N	C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	Naphthalenes	166.5755155
Propranolol|C07407	280.1319291	-1	[M+Na-2H]-	AQHHHDLHHXJYJD-UHFFFAOYSA-N	C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	Naphthalenes	166.7367655
Propranolol|C07407	304.1554291	-1	[M+HCOO]-	AQHHHDLHHXJYJD-UHFFFAOYSA-N	C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	Naphthalenes	167.029854
Protriptyline|C07408	262.1600998	-1	[M-H]-	BWPIARFWQZKAIA-UHFFFAOYSA-N	C19H21N	CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13	Dibenzocycloheptenes	171.3465605
Protriptyline|C07408	284.1420998	-1	[M+Na-2H]-	BWPIARFWQZKAIA-UHFFFAOYSA-N	C19H21N	CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13	Dibenzocycloheptenes	170.9695022
Protriptyline|C07408	308.1655998	-1	[M+HCOO]-	BWPIARFWQZKAIA-UHFFFAOYSA-N	C19H21N	CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13	Dibenzocycloheptenes	170.6803409
Pyrantel|C07409	205.0804696	-1	[M-H]-	YSAUAVHXTIETRK-AATRIKPKSA-N	C11H14N2S	CN1CCCN=C1/C=C/C2=CC=CS2	Hydropyrimidines	150.2942211
Pyrantel|C07409	227.0624696	-1	[M+Na-2H]-	YSAUAVHXTIETRK-AATRIKPKSA-N	C11H14N2S	CN1CCCN=C1/C=C/C2=CC=CS2	Hydropyrimidines	150.8066395
Pyrantel|C07409	251.0859696	-1	[M+HCOO]-	YSAUAVHXTIETRK-AATRIKPKSA-N	C11H14N2S	CN1CCCN=C1/C=C/C2=CC=CS2	Hydropyrimidines	151.4625201
Pyridostigmine|C07410	180.0904028	-1	[M-H]-	RVOLLAQWKVFTGE-UHFFFAOYSA-N	C9H13N2O2	C[N+]1=CC=CC(=C1)OC(=O)N(C)C	N-methylpyridinium compounds	142.2288006
Pyridostigmine|C07410	202.0724028	-1	[M+Na-2H]-	RVOLLAQWKVFTGE-UHFFFAOYSA-N	C9H13N2O2	C[N+]1=CC=CC(=C1)OC(=O)N(C)C	N-methylpyridinium compounds	143.2728005
Pyridostigmine|C07410	226.0959028	-1	[M+HCOO]-	RVOLLAQWKVFTGE-UHFFFAOYSA-N	C9H13N2O2	C[N+]1=CC=CC(=C1)OC(=O)N(C)C	N-methylpyridinium compounds	144.4956897
Paramethadione|C07411	156.0665933	-1	[M-H]-	VQASKUSHBVDKGU-UHFFFAOYSA-N	C7H11NO3	CCC1(C(=O)N(C(=O)O1)C)C	Oxazolidinediones	132.5413367
Paramethadione|C07411	178.0485933	-1	[M+Na-2H]-	VQASKUSHBVDKGU-UHFFFAOYSA-N	C7H11NO3	CCC1(C(=O)N(C(=O)O1)C)C	Oxazolidinediones	134.1182068
Paramethadione|C07411	202.0720933	-1	[M+HCOO]-	VQASKUSHBVDKGU-UHFFFAOYSA-N	C7H11NO3	CCC1(C(=O)N(C(=O)O1)C)C	Oxazolidinediones	135.9083204
Pyrvinium|C07412	381.2210231	-1	[M-H]-	QMHSXPLYMTVAMK-UHFFFAOYSA-N	C26H28N3	CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C	Phenylpyrroles	202.0536646
Pyrvinium|C07412	403.2030231	-1	[M+Na-2H]-	QMHSXPLYMTVAMK-UHFFFAOYSA-N	C26H28N3	CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C	Phenylpyrroles	202.1987443
Pyrvinium|C07412	427.2265231	-1	[M+HCOO]-	QMHSXPLYMTVAMK-UHFFFAOYSA-N	C26H28N3	CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C	Phenylpyrroles	202.522719
Paramethasone|C07413	391.1926025	-1	[M-H]-	MKPDWECBUAZOHP-AFYJWTTESA-N	C22H29FO5	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)F	21-hydroxysteroids	196.6876126
Paramethasone|C07413	413.1746025	-1	[M+Na-2H]-	MKPDWECBUAZOHP-AFYJWTTESA-N	C22H29FO5	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)F	21-hydroxysteroids	197.2638235
Paramethasone|C07413	437.1981025	-1	[M+HCOO]-	MKPDWECBUAZOHP-AFYJWTTESA-N	C22H29FO5	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)F	21-hydroxysteroids	198.0483747
Pargyline|C07414	158.0974995	-1	[M-H]-	DPWPWRLQFGFJFI-UHFFFAOYSA-N	C11H13N	CN(CC#C)CC1=CC=CC=C1	Phenylmethylamines	136.5452807
Pargyline|C07414	180.0794995	-1	[M+Na-2H]-	DPWPWRLQFGFJFI-UHFFFAOYSA-N	C11H13N	CN(CC#C)CC1=CC=CC=C1	Phenylmethylamines	137.6278634
Pargyline|C07414	204.1029995	-1	[M+HCOO]-	DPWPWRLQFGFJFI-UHFFFAOYSA-N	C11H13N	CN(CC#C)CC1=CC=CC=C1	Phenylmethylamines	138.8883254
Paroxetine|C07415	328.1354219	-1	[M-H]-	AHOUBRCZNHFOSL-YOEHRIQHSA-N	C19H20FNO3	C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	Phenylpiperidines	180.7283005
Paroxetine|C07415	350.1174219	-1	[M+Na-2H]-	AHOUBRCZNHFOSL-YOEHRIQHSA-N	C19H20FNO3	C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	Phenylpiperidines	180.2855091
Paroxetine|C07415	374.1409219	-1	[M+HCOO]-	AHOUBRCZNHFOSL-YOEHRIQHSA-N	C19H20FNO3	C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	Phenylpiperidines	179.9378333
Penbutolol|C07416	290.2125294	-1	[M-H]-	KQXKVJAGOJTNJS-HNNXBMFYSA-N	C18H29NO2	CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O	Phenol ethers	175.9833645
Penbutolol|C07416	312.1945294	-1	[M+Na-2H]-	KQXKVJAGOJTNJS-HNNXBMFYSA-N	C18H29NO2	CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O	Phenol ethers	176.5349536
Penbutolol|C07416	336.2180294	-1	[M+HCOO]-	KQXKVJAGOJTNJS-HNNXBMFYSA-N	C18H29NO2	CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O	Phenol ethers	177.2686442
Penciclovir|C07417	252.1101895	-1	[M-H]-	JNTOCHDNEULJHD-UHFFFAOYSA-N	C10H15N5O3	C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N	Hypoxanthines	157.0139971
Penciclovir|C07417	274.0921895	-1	[M+Na-2H]-	JNTOCHDNEULJHD-UHFFFAOYSA-N	C10H15N5O3	C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N	Hypoxanthines	156.9161091
Penciclovir|C07417	298.1156895	-1	[M+HCOO]-	JNTOCHDNEULJHD-UHFFFAOYSA-N	C10H15N5O3	C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N	Hypoxanthines	156.9107694
Penicillamine|C07418	148.0437497	-1	[M-H]-	VVNCNSJFMMFHPL-VKHMYHEASA-N	C5H11NO2S	CC(C)([C@H](C(=O)O)N)S	Valine and derivatives	131.7528444
Penicillamine|C07418	170.0257497	-1	[M+Na-2H]-	VVNCNSJFMMFHPL-VKHMYHEASA-N	C5H11NO2S	CC(C)([C@H](C(=O)O)N)S	Valine and derivatives	134.6880114
Penicillamine|C07418	194.0492497	-1	[M+HCOO]-	VVNCNSJFMMFHPL-VKHMYHEASA-N	C5H11NO2S	CC(C)([C@H](C(=O)O)N)S	Valine and derivatives	137.9507481
Pentamidine|C07420	339.1826262	-1	[M-H]-	XDRYMKDFEDOLFX-UHFFFAOYSA-N	C19H24N4O2	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	Phenol ethers	182.5281653
Pentamidine|C07420	361.1646262	-1	[M+Na-2H]-	XDRYMKDFEDOLFX-UHFFFAOYSA-N	C19H24N4O2	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	Phenol ethers	182.8975922
Pentamidine|C07420	385.1881262	-1	[M+HCOO]-	XDRYMKDFEDOLFX-UHFFFAOYSA-N	C19H24N4O2	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	Phenol ethers	183.4383651
Pentazocine|C07421	284.2019647	-1	[M-H]-	VOKSWYLNZZRQPF-GDIGMMSISA-N	C19H27NO	C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O	2,6-dimethyl-3-benzazocines	179.4486748
Pentazocine|C07421	306.1839647	-1	[M+Na-2H]-	VOKSWYLNZZRQPF-GDIGMMSISA-N	C19H27NO	C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O	2,6-dimethyl-3-benzazocines	179.4083481
Pentazocine|C07421	330.2074647	-1	[M+HCOO]-	VOKSWYLNZZRQPF-GDIGMMSISA-N	C19H27NO	C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O	2,6-dimethyl-3-benzazocines	179.49476
Pentobarbital|C07422	225.1244426	-1	[M-H]-	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	Pyrimidones	154.8206099
Pentobarbital|C07422	247.1064426	-1	[M+Na-2H]-	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	Pyrimidones	155.4687853
Pentobarbital|C07422	271.1299426	-1	[M+HCOO]-	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	Pyrimidones	156.2803196
Pentobarbital sodium|C07423	247.1063868	-1	[M-H]-	QGMRQYFBGABWDR-UHFFFAOYSA-M	C11H17N2NaO3	CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]	NA	153.6480604
Pentobarbital sodium|C07423	269.0883868	-1	[M+Na-2H]-	QGMRQYFBGABWDR-UHFFFAOYSA-M	C11H17N2NaO3	CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]	NA	154.2811933
Pentobarbital sodium|C07423	293.1118868	-1	[M+HCOO]-	QGMRQYFBGABWDR-UHFFFAOYSA-M	C11H17N2NaO3	CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]	NA	155.0768799
Pentoxifylline|C07424	277.1305906	-1	[M-H]-	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	C13H18N4O3	CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	Xanthines	167.7250374
Pentoxifylline|C07424	299.1125906	-1	[M+Na-2H]-	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	C13H18N4O3	CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	Xanthines	167.8663367
Pentoxifylline|C07424	323.1360906	-1	[M+HCOO]-	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	C13H18N4O3	CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	Xanthines	168.1380008
Pergolide|C07425	313.17437	-1	[M-H]-	YEHCICAEULNIGD-MZMPZRCHSA-N	C19H26N2S	CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC	Indoloquinolines	181.2942645
Pergolide|C07425	335.15637	-1	[M+Na-2H]-	YEHCICAEULNIGD-MZMPZRCHSA-N	C19H26N2S	CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC	Indoloquinolines	181.2250999
Pergolide|C07425	359.17987	-1	[M+HCOO]-	YEHCICAEULNIGD-MZMPZRCHSA-N	C19H26N2S	CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC	Indoloquinolines	181.2845724
Perphenazine|C07427	402.1412113	-1	[M-H]-	RGCVKNLCSQQDEP-UHFFFAOYSA-N	C21H26ClN3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	Phenothiazines	188.1612196
Perphenazine|C07427	424.1232113	-1	[M+Na-2H]-	RGCVKNLCSQQDEP-UHFFFAOYSA-N	C21H26ClN3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	Phenothiazines	188.0099852
Perphenazine|C07427	448.1467113	-1	[M+HCOO]-	RGCVKNLCSQQDEP-UHFFFAOYSA-N	C21H26ClN3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	Phenothiazines	187.9871082
Phenacemide|C07428	177.0669276	-1	[M-H]-	XPFRXWCVYUEORT-UHFFFAOYSA-N	C9H10N2O2	C1=CC=C(C=C1)CC(=O)NC(=O)N	Phenylacetamides	138.1397288
Phenacemide|C07428	199.0489276	-1	[M+Na-2H]-	XPFRXWCVYUEORT-UHFFFAOYSA-N	C9H10N2O2	C1=CC=C(C=C1)CC(=O)NC(=O)N	Phenylacetamides	138.9582316
Phenacemide|C07428	223.0724276	-1	[M+HCOO]-	XPFRXWCVYUEORT-UHFFFAOYSA-N	C9H10N2O2	C1=CC=C(C=C1)CC(=O)NC(=O)N	Phenylacetamides	139.934181
Phenazopyridine|C07429	212.0941454	-1	[M-H]-	QPFYXYFORQJZEC-UHFFFAOYSA-N	C11H11N5	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N	Aminopyridines and derivatives	150.0796422
Phenazopyridine|C07429	234.0761454	-1	[M+Na-2H]-	QPFYXYFORQJZEC-UHFFFAOYSA-N	C11H11N5	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N	Aminopyridines and derivatives	149.9159092
Phenazopyridine|C07429	258.0996454	-1	[M+HCOO]-	QPFYXYFORQJZEC-UHFFFAOYSA-N	C11H11N5	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N	Aminopyridines and derivatives	149.8312325
Phenelzine|C07430	135.0927485	-1	[M-H]-	RMUCZJUITONUFY-UHFFFAOYSA-N	C8H12N2	C1=CC=C(C=C1)CCNN	Benzene and substituted derivatives	130.8542779
Phenelzine|C07430	157.0747485	-1	[M+Na-2H]-	RMUCZJUITONUFY-UHFFFAOYSA-N	C8H12N2	C1=CC=C(C=C1)CCNN	Benzene and substituted derivatives	132.5994502
Phenelzine|C07430	181.0982485	-1	[M+HCOO]-	RMUCZJUITONUFY-UHFFFAOYSA-N	C8H12N2	C1=CC=C(C=C1)CCNN	Benzene and substituted derivatives	134.5760447
Phenelzine sulfate|C07431	233.060128	-1	[M-H]-	RXBKMJIPNDOHFR-UHFFFAOYSA-N	C8H14N2O4S	C1=CC=C(C=C1)CCNN.OS(=O)(=O)O	Organic sulfuric acids	145.8476633
Phenelzine sulfate|C07431	255.042128	-1	[M+Na-2H]-	RXBKMJIPNDOHFR-UHFFFAOYSA-N	C8H14N2O4S	C1=CC=C(C=C1)CCNN.OS(=O)(=O)O	Organic sulfuric acids	146.8342866
Phenelzine sulfate|C07431	279.065628	-1	[M+HCOO]-	RXBKMJIPNDOHFR-UHFFFAOYSA-N	C8H14N2O4S	C1=CC=C(C=C1)CCNN.OS(=O)(=O)O	Organic sulfuric acids	148.0034564
Phenmetrazine|C07432	176.1080642	-1	[M-H]-	OOBHFESNSZDWIU-UHFFFAOYSA-N	C11H15NO	CC1C(OCCN1)C2=CC=CC=C2	Phenylmorpholines	143.287054
Phenmetrazine|C07432	198.0900642	-1	[M+Na-2H]-	OOBHFESNSZDWIU-UHFFFAOYSA-N	C11H15NO	CC1C(OCCN1)C2=CC=CC=C2	Phenylmorpholines	143.9118747
Phenmetrazine|C07432	222.1135642	-1	[M+HCOO]-	OOBHFESNSZDWIU-UHFFFAOYSA-N	C11H15NO	CC1C(OCCN1)C2=CC=CC=C2	Phenylmorpholines	144.6835573
Phenobarbital|C07434	231.0774923	-1	[M-H]-	DDBREPKUVSBGFI-UHFFFAOYSA-N	C12H12N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	Barbituric acid derivatives	153.3724247
Phenobarbital|C07434	253.0594923	-1	[M+Na-2H]-	DDBREPKUVSBGFI-UHFFFAOYSA-N	C12H12N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	Barbituric acid derivatives	153.3193064
Phenobarbital|C07434	277.0829923	-1	[M+HCOO]-	DDBREPKUVSBGFI-UHFFFAOYSA-N	C12H12N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	Barbituric acid derivatives	153.3638466
Phenoxybenzamine|C07435	302.1316922	-1	[M-H]-	QZVCTJOXCFMACW-UHFFFAOYSA-N	C18H22ClNO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	Phenylmethylamines	174.0195943
Phenoxybenzamine|C07435	324.1136922	-1	[M+Na-2H]-	QZVCTJOXCFMACW-UHFFFAOYSA-N	C18H22ClNO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	Phenylmethylamines	173.7710262
Phenoxybenzamine|C07435	348.1371922	-1	[M+HCOO]-	QZVCTJOXCFMACW-UHFFFAOYSA-N	C18H22ClNO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	Phenylmethylamines	173.6235288
Phenoxybenzamine hydrochloride|C07436	338.1083699	-1	[M-H]-	VBCPVIWPDJVHAN-UHFFFAOYSA-N	C18H23Cl2NO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl	Phenylmethylamines	178.8943553
Phenoxybenzamine hydrochloride|C07436	360.0903699	-1	[M+Na-2H]-	VBCPVIWPDJVHAN-UHFFFAOYSA-N	C18H23Cl2NO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl	Phenylmethylamines	179.1076583
Phenoxybenzamine hydrochloride|C07436	384.1138699	-1	[M+HCOO]-	VBCPVIWPDJVHAN-UHFFFAOYSA-N	C18H23Cl2NO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl	Phenylmethylamines	179.4683081
Phensuximide|C07437	188.0716787	-1	[M-H]-	WLWFNJKHKGIJNW-UHFFFAOYSA-N	C11H11NO2	CN1C(=O)CC(C1=O)C2=CC=CC=C2	Phenylpyrrolidines	143.2341861
Phensuximide|C07437	210.0536787	-1	[M+Na-2H]-	WLWFNJKHKGIJNW-UHFFFAOYSA-N	C11H11NO2	CN1C(=O)CC(C1=O)C2=CC=CC=C2	Phenylpyrrolidines	143.5460945
Phensuximide|C07437	234.0771787	-1	[M+HCOO]-	WLWFNJKHKGIJNW-UHFFFAOYSA-N	C11H11NO2	CN1C(=O)CC(C1=O)C2=CC=CC=C2	Phenylpyrrolidines	143.9764101
Phentermine|C07438	148.1131496	-1	[M-H]-	DHHVAGZRUROJKS-UHFFFAOYSA-N	C10H15N	CC(C)(CC1=CC=CC=C1)N	Amphetamines and derivatives	134.3793966
Phentermine|C07438	170.0951496	-1	[M+Na-2H]-	DHHVAGZRUROJKS-UHFFFAOYSA-N	C10H15N	CC(C)(CC1=CC=CC=C1)N	Amphetamines and derivatives	135.8675558
Phentermine|C07438	194.1186496	-1	[M+HCOO]-	DHHVAGZRUROJKS-UHFFFAOYSA-N	C10H15N	CC(C)(CC1=CC=CC=C1)N	Amphetamines and derivatives	137.5716363
Phenylbutazone|C07440	307.145178	-1	[M-H]-	VYMDGNCVAMGZFE-UHFFFAOYSA-N	C19H20N2O2	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	Benzene and substituted derivatives	176.5638566
Phenylbutazone|C07440	329.127178	-1	[M+Na-2H]-	VYMDGNCVAMGZFE-UHFFFAOYSA-N	C19H20N2O2	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	Benzene and substituted derivatives	176.2593141
Phenylbutazone|C07440	353.150678	-1	[M+HCOO]-	VYMDGNCVAMGZFE-UHFFFAOYSA-N	C19H20N2O2	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	Benzene and substituted derivatives	176.0536571
Phenylephrine|C07441	166.0873288	-1	[M-H]-	SONNWYBIRXJNDC-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC(=CC=C1)O)O	1-hydroxy-4-unsubstituted benzenoids	137.1093926
Phenylephrine|C07441	188.0693288	-1	[M+Na-2H]-	SONNWYBIRXJNDC-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC(=CC=C1)O)O	1-hydroxy-4-unsubstituted benzenoids	138.3186923
Phenylephrine|C07441	212.0928288	-1	[M+HCOO]-	SONNWYBIRXJNDC-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC(=CC=C1)O)O	1-hydroxy-4-unsubstituted benzenoids	139.7192037
Phenytoin|C07443	251.0825777	-1	[M-H]-	CXOFVDLJLONNDW-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	Phenylhydantoins	160.1273539
Phenytoin|C07443	273.0645777	-1	[M+Na-2H]-	CXOFVDLJLONNDW-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	Phenylhydantoins	159.4923296
Phenytoin|C07443	297.0880777	-1	[M+HCOO]-	CXOFVDLJLONNDW-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	Phenylhydantoins	158.9128887
Pindolol|C07445	247.145178	-1	[M-H]-	JZQKKSLKJUAGIC-UHFFFAOYSA-N	C14H20N2O2	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	Indoles	162.3886618
Pindolol|C07445	269.127178	-1	[M+Na-2H]-	JZQKKSLKJUAGIC-UHFFFAOYSA-N	C14H20N2O2	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	Indoles	162.6324627
Pindolol|C07445	293.150678	-1	[M+HCOO]-	JZQKKSLKJUAGIC-UHFFFAOYSA-N	C14H20N2O2	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	Indoles	163.0109398
Isonicotinic acid|C07446	122.0247284	-1	[M-H]-	TWBYWOBDOCUKOW-UHFFFAOYSA-N	C6H5NO2	C1=CN=CC=C1C(=O)O	Pyridinecarboxylic acids	121.0448239
Isonicotinic acid|C07446	144.0067284	-1	[M+Na-2H]-	TWBYWOBDOCUKOW-UHFFFAOYSA-N	C6H5NO2	C1=CN=CC=C1C(=O)O	Pyridinecarboxylic acids	123.046303
Isonicotinic acid|C07446	168.0302284	-1	[M+HCOO]-	TWBYWOBDOCUKOW-UHFFFAOYSA-N	C6H5NO2	C1=CN=CC=C1C(=O)O	Pyridinecarboxylic acids	125.2877972
Acetylhydrazine|C07447	73.04071286	-1	[M-H]-	OFLXLNCGODUUOT-UHFFFAOYSA-N	C2H6N2O	CC(=O)NN	Acetamides	127.4583569
Acetylhydrazine|C07447	95.02271286	-1	[M+Na-2H]-	OFLXLNCGODUUOT-UHFFFAOYSA-N	C2H6N2O	CC(=O)NN	Acetamides	133.0988272
Acetylhydrazine|C07447	119.0462129	-1	[M+HCOO]-	OFLXLNCGODUUOT-UHFFFAOYSA-N	C2H6N2O	CC(=O)NN	Acetamides	139.2849859
Burimamide|C07448	211.1022676	-1	[M-H]-	HXRBAVXGYZUSED-UHFFFAOYSA-N	C9H16N4S	CNC(=S)NCCCCC1=CN=CN1	Imidazoles	150.689051
Burimamide|C07448	233.0842676	-1	[M+Na-2H]-	HXRBAVXGYZUSED-UHFFFAOYSA-N	C9H16N4S	CNC(=S)NCCCCC1=CN=CN1	Imidazoles	151.7145983
Burimamide|C07448	257.1077676	-1	[M+HCOO]-	HXRBAVXGYZUSED-UHFFFAOYSA-N	C9H16N4S	CNC(=S)NCCCCC1=CN=CN1	Imidazoles	152.9311656
Metiamide|C07449	243.0743386	-1	[M-H]-	FPBPLBWLMYGIQR-UHFFFAOYSA-N	C9H16N4S2	CC1=C(N=CN1)CSCCNC(=S)NC	Imidazoles	155.5152783
Metiamide|C07449	265.0563386	-1	[M+Na-2H]-	FPBPLBWLMYGIQR-UHFFFAOYSA-N	C9H16N4S2	CC1=C(N=CN1)CSCCNC(=S)NC	Imidazoles	156.4512828
Metiamide|C07449	289.0798386	-1	[M+HCOO]-	FPBPLBWLMYGIQR-UHFFFAOYSA-N	C9H16N4S2	CC1=C(N=CN1)CSCCNC(=S)NC	Imidazoles	157.5713052
Dexmedetomidine|C07450	199.1240486	-1	[M-H]-	CUHVIMMYOGQXCV-NSHDSACASA-N	C13H16N2	CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C	o-Xylenes	150.1910023
Dexmedetomidine|C07450	221.1060486	-1	[M+Na-2H]-	CUHVIMMYOGQXCV-NSHDSACASA-N	C13H16N2	CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C	o-Xylenes	150.4404605
Dexmedetomidine|C07450	245.1295486	-1	[M+HCOO]-	CUHVIMMYOGQXCV-NSHDSACASA-N	C13H16N2	CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C	o-Xylenes	150.8101891
Moxonidine|C07451	240.0657378	-1	[M-H]-	WPNJAUFVNXKLIM-UHFFFAOYSA-N	C9H12ClN5O	CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC	Halopyrimidines	152.3673652
Moxonidine|C07451	262.0477378	-1	[M+Na-2H]-	WPNJAUFVNXKLIM-UHFFFAOYSA-N	C9H12ClN5O	CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC	Halopyrimidines	152.6951791
Moxonidine|C07451	286.0712378	-1	[M+HCOO]-	WPNJAUFVNXKLIM-UHFFFAOYSA-N	C9H12ClN5O	CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC	Halopyrimidines	153.1451394
Tizanidine|C07452	252.011594	-1	[M-H]-	XFYDIVBRZNQMJC-UHFFFAOYSA-N	C9H8ClN5S	C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	Benzothiadiazoles	150.4527719
Tizanidine|C07452	273.993594	-1	[M+Na-2H]-	XFYDIVBRZNQMJC-UHFFFAOYSA-N	C9H8ClN5S	C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	Benzothiadiazoles	150.2273498
Tizanidine|C07452	298.017094	-1	[M+HCOO]-	XFYDIVBRZNQMJC-UHFFFAOYSA-N	C9H8ClN5S	C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	Benzothiadiazoles	150.0746915
Epinine|C07453	166.0873288	-1	[M-H]-	NGKZFDYBISXGGS-UHFFFAOYSA-N	C9H13NO2	CNCCC1=CC(=C(C=C1)O)O	Catecholamines and derivatives	137.982985
Epinine|C07453	188.0693288	-1	[M+Na-2H]-	NGKZFDYBISXGGS-UHFFFAOYSA-N	C9H13NO2	CNCCC1=CC(=C(C=C1)O)O	Catecholamines and derivatives	139.1764925
Epinine|C07453	212.0928288	-1	[M+HCOO]-	NGKZFDYBISXGGS-UHFFFAOYSA-N	C9H13NO2	CNCCC1=CC(=C(C=C1)O)O	Catecholamines and derivatives	140.5611014
N-Guanylhistamine|C07454	152.0941454	-1	[M-H]-	SDMTWUOOTPJPAH-UHFFFAOYSA-N	C6H11N5	C1=C(NC=N1)CCN=C(N)N	NA	132.1924596
N-Guanylhistamine|C07454	174.0761454	-1	[M+Na-2H]-	SDMTWUOOTPJPAH-UHFFFAOYSA-N	C6H11N5	C1=C(NC=N1)CCN=C(N)N	NA	133.6559233
N-Guanylhistamine|C07454	198.0996454	-1	[M+HCOO]-	SDMTWUOOTPJPAH-UHFFFAOYSA-N	C6H11N5	C1=C(NC=N1)CCN=C(N)N	NA	135.3230696
Nitroglycerin|C07455	225.9952788	-1	[M-H]-	SNIOPGDIGTZGOP-UHFFFAOYSA-N	C3H5N3O9	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	Alkyl nitrates	137.3426721
Nitroglycerin|C07455	247.9772788	-1	[M+Na-2H]-	SNIOPGDIGTZGOP-UHFFFAOYSA-N	C3H5N3O9	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	Alkyl nitrates	137.8612983
Nitroglycerin|C07455	272.0007788	-1	[M+HCOO]-	SNIOPGDIGTZGOP-UHFFFAOYSA-N	C3H5N3O9	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	Alkyl nitrates	138.5041026
Isosorbide dinitrate|C07456	235.0207653	-1	[M-H]-	MOYKHGMNXAOIAT-JGWLITMVSA-N	C6H8N2O8	C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]	Isosorbides	145.8660229
Isosorbide dinitrate|C07456	257.0027653	-1	[M+Na-2H]-	MOYKHGMNXAOIAT-JGWLITMVSA-N	C6H8N2O8	C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]	Isosorbides	145.7555449
Isosorbide dinitrate|C07456	281.0262653	-1	[M+HCOO]-	MOYKHGMNXAOIAT-JGWLITMVSA-N	C6H8N2O8	C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]	Isosorbides	145.7299106
Amyl nitrite|C07457	116.0716787	-1	[M-H]-	OWFXIOWLTKNBAP-UHFFFAOYSA-N	C5H11NO2	CC(C)CCON=O	Organic O-nitroso compounds	126.732522
Amyl nitrite|C07457	138.0536787	-1	[M+Na-2H]-	OWFXIOWLTKNBAP-UHFFFAOYSA-N	C5H11NO2	CC(C)CCON=O	Organic O-nitroso compounds	130.0122962
Amyl nitrite|C07457	162.0771787	-1	[M+HCOO]-	OWFXIOWLTKNBAP-UHFFFAOYSA-N	C5H11NO2	CC(C)CCON=O	Organic O-nitroso compounds	133.6481099
Sulfanilamide|C07458	171.0233486	-1	[M-H]-	FDDDEECHVMSUSB-UHFFFAOYSA-N	C6H8N2O2S	C1=CC(=CC=C1N)S(=O)(=O)N	Aminobenzenesulfonamides	131.1514412
Sulfanilamide|C07458	193.0053486	-1	[M+Na-2H]-	FDDDEECHVMSUSB-UHFFFAOYSA-N	C6H8N2O2S	C1=CC(=CC=C1N)S(=O)(=O)N	Aminobenzenesulfonamides	132.5862755
Sulfanilamide|C07458	217.0288486	-1	[M+HCOO]-	FDDDEECHVMSUSB-UHFFFAOYSA-N	C6H8N2O2S	C1=CC(=CC=C1N)S(=O)(=O)N	Aminobenzenesulfonamides	134.2197665
Dichlorphenamide|C07459	302.9073041	-1	[M-H]-	GJQPMPFPNINLKP-UHFFFAOYSA-N	C6H6Cl2N2O4S2	C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	Benzenesulfonamides	147.739997
Dichlorphenamide|C07459	324.8893041	-1	[M+Na-2H]-	GJQPMPFPNINLKP-UHFFFAOYSA-N	C6H6Cl2N2O4S2	C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	Benzenesulfonamides	148.2542769
Dichlorphenamide|C07459	348.9128041	-1	[M+HCOO]-	GJQPMPFPNINLKP-UHFFFAOYSA-N	C6H6Cl2N2O4S2	C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	Benzenesulfonamides	148.9069976
Chloraminophenamide|C07460	283.9571755	-1	[M-H]-	IHJCXVZDYSXXFT-UHFFFAOYSA-N	C6H8ClN3O4S2	C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N	Aminobenzenesulfonamides	146.6233359
Chloraminophenamide|C07460	305.9391755	-1	[M+Na-2H]-	IHJCXVZDYSXXFT-UHFFFAOYSA-N	C6H8ClN3O4S2	C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N	Aminobenzenesulfonamides	147.1144967
Chloraminophenamide|C07460	329.9626755	-1	[M+HCOO]-	IHJCXVZDYSXXFT-UHFFFAOYSA-N	C6H8ClN3O4S2	C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N	Aminobenzenesulfonamides	147.7410924
Chlorothiazide|C07461	293.9415254	-1	[M-H]-	JBMKAUGHUNFTOL-UHFFFAOYSA-N	C7H6ClN3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2	1,2,4-benzothiadiazine-1,1-dioxides	148.9303664
Chlorothiazide|C07461	315.9235254	-1	[M+Na-2H]-	JBMKAUGHUNFTOL-UHFFFAOYSA-N	C7H6ClN3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2	1,2,4-benzothiadiazine-1,1-dioxides	148.9287055
Chlorothiazide|C07461	339.9470254	-1	[M+HCOO]-	JBMKAUGHUNFTOL-UHFFFAOYSA-N	C7H6ClN3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2	1,2,4-benzothiadiazine-1,1-dioxides	149.0222933
Terfenadine|C07463	470.3064299	-1	[M-H]-	GUGOEEXESWIERI-UHFFFAOYSA-N	C32H41NO2	CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O	Diphenylmethanes	214.2633002
Terfenadine|C07463	492.2884299	-1	[M+Na-2H]-	GUGOEEXESWIERI-UHFFFAOYSA-N	C32H41NO2	CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O	Diphenylmethanes	215.8628144
Terfenadine|C07463	516.3119299	-1	[M+HCOO]-	GUGOEEXESWIERI-UHFFFAOYSA-N	C32H41NO2	CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O	Diphenylmethanes	217.7742976
Ketanserin|C07464	394.15722	-1	[M-H]-	FPCCSQOGAWCVBH-UHFFFAOYSA-N	C22H22FN3O3	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O	Alkyl-phenylketones	193.2486706
Ketanserin|C07464	416.13922	-1	[M+Na-2H]-	FPCCSQOGAWCVBH-UHFFFAOYSA-N	C22H22FN3O3	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O	Alkyl-phenylketones	193.2350228
Ketanserin|C07464	440.16272	-1	[M+HCOO]-	FPCCSQOGAWCVBH-UHFFFAOYSA-N	C22H22FN3O3	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O	Alkyl-phenylketones	193.3716063
Remikiren|C07465	629.3378067	-1	[M-H]-	UXIGZRQVLGFTOU-VQXQMPIVSA-N	C33H50N4O6S	CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3CCCCC3)[C@H]([C@H](C4CC4)O)O	Histidine and derivatives	222.0113155
Remikiren|C07465	651.3198067	-1	[M+Na-2H]-	UXIGZRQVLGFTOU-VQXQMPIVSA-N	C33H50N4O6S	CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3CCCCC3)[C@H]([C@H](C4CC4)O)O	Histidine and derivatives	225.4451936
Remikiren|C07465	675.3433067	-1	[M+HCOO]-	UXIGZRQVLGFTOU-VQXQMPIVSA-N	C33H50N4O6S	CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3CCCCC3)[C@H]([C@H](C4CC4)O)O	Histidine and derivatives	229.3372199
Enalkiren|C07466	655.418834	-1	[M-H]-	KQXVERRYBYGQJZ-WRPDIKACSA-N	C35H56N6O6	CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O	Hybrid peptides	233.1231531
Enalkiren|C07466	677.400834	-1	[M+Na-2H]-	KQXVERRYBYGQJZ-WRPDIKACSA-N	C35H56N6O6	CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O	Hybrid peptides	237.4320526
Enalkiren|C07466	701.424334	-1	[M+HCOO]-	KQXVERRYBYGQJZ-WRPDIKACSA-N	C35H56N6O6	CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O	Hybrid peptides	242.2710272
Eprosartan|C07467	423.1383784	-1	[M-H]-	OROAFUQRIXKEMV-LDADJPATSA-N	C23H24N2O4S	CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O	Benzoic acids	198.7505926
Eprosartan|C07467	445.1203784	-1	[M+Na-2H]-	OROAFUQRIXKEMV-LDADJPATSA-N	C23H24N2O4S	CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O	Benzoic acids	199.1135395
Eprosartan|C07467	469.1438784	-1	[M+HCOO]-	OROAFUQRIXKEMV-LDADJPATSA-N	C23H24N2O4S	CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O	Benzoic acids	199.6633627
Candesartan|C07468	439.1523887	-1	[M-H]-	HTQMVQVXFRQIKW-UHFFFAOYSA-N	C24H20N6O3	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O	Biphenyls and derivatives	202.1656868
Candesartan|C07468	461.1343887	-1	[M+Na-2H]-	HTQMVQVXFRQIKW-UHFFFAOYSA-N	C24H20N6O3	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O	Biphenyls and derivatives	201.689162
Candesartan|C07468	485.1578887	-1	[M+HCOO]-	HTQMVQVXFRQIKW-UHFFFAOYSA-N	C24H20N6O3	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O	Biphenyls and derivatives	201.327621
Irbesartan|C07469	427.2251597	-1	[M-H]-	YOSHYTLCDANDAN-UHFFFAOYSA-N	C25H28N6O	CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	Biphenyls and derivatives	201.3458624
Irbesartan|C07469	449.2071597	-1	[M+Na-2H]-	YOSHYTLCDANDAN-UHFFFAOYSA-N	C25H28N6O	CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	Biphenyls and derivatives	201.8911466
Irbesartan|C07469	473.2306597	-1	[M+HCOO]-	YOSHYTLCDANDAN-UHFFFAOYSA-N	C25H28N6O	CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	Biphenyls and derivatives	202.6437047
Methacholine|C07471	159.126454	-1	[M-H]-	NZWOPGCLSHLLPA-UHFFFAOYSA-N	C8H18NO2	CC(C[N+](C)(C)C)OC(=O)C	Tetraalkylammonium salts	147.1452669
Methacholine|C07471	181.108454	-1	[M+Na-2H]-	NZWOPGCLSHLLPA-UHFFFAOYSA-N	C8H18NO2	CC(C[N+](C)(C)C)OC(=O)C	Tetraalkylammonium salts	149.0695527
Methacholine|C07471	205.131954	-1	[M+HCOO]-	NZWOPGCLSHLLPA-UHFFFAOYSA-N	C8H18NO2	CC(C[N+](C)(C)C)OC(=O)C	Tetraalkylammonium salts	151.2272255
Muscarine|C07473	173.142104	-1	[M-H]-	UQOFGTXDASPNLL-XHNCKOQMSA-N	C9H20NO2	C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O	Pentoses	150.5977832
Muscarine|C07473	195.124104	-1	[M+Na-2H]-	UQOFGTXDASPNLL-XHNCKOQMSA-N	C9H20NO2	C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O	Pentoses	151.9430244
Muscarine|C07473	219.147604	-1	[M+HCOO]-	UQOFGTXDASPNLL-XHNCKOQMSA-N	C9H20NO2	C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O	Pentoses	153.4776504
Pilocarpine|C07474	207.1138779	-1	[M-H]-	QCHFTSOMWOSFHM-WPRPVWTQSA-N	C11H16N2O2	CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C	Alkaloids and derivatives	150.6675783
Pilocarpine|C07474	229.0958779	-1	[M+Na-2H]-	QCHFTSOMWOSFHM-WPRPVWTQSA-N	C11H16N2O2	CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C	Alkaloids and derivatives	151.0530439
Pilocarpine|C07474	253.1193779	-1	[M+HCOO]-	QCHFTSOMWOSFHM-WPRPVWTQSA-N	C11H16N2O2	CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C	Alkaloids and derivatives	151.5720929
Lobeline|C07475	336.1968793	-1	[M-H]-	MXYUKLILVYORSK-HBMCJLEFSA-N	C22H27NO2	CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O	Alkyl-phenylketones	192.4781696
Lobeline|C07475	358.1788793	-1	[M+Na-2H]-	MXYUKLILVYORSK-HBMCJLEFSA-N	C22H27NO2	CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O	Alkyl-phenylketones	193.1354864
Lobeline|C07475	382.2023793	-1	[M+HCOO]-	MXYUKLILVYORSK-HBMCJLEFSA-N	C22H27NO2	CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O	Alkyl-phenylketones	194.0148752
2-Hydroxy-5-methyl-cis,cis-muconate|C07478	171.0298734	-1	[M-H]-	PQXOJASKFLIATD-VOERYJCWSA-N	C7H8O5	C/C(=C/C=C(\C(=O)O)/O)/C(=O)O	Medium-chain fatty acids	132.4751252
2-Hydroxy-5-methyl-cis,cis-muconate|C07478	193.0118734	-1	[M+Na-2H]-	PQXOJASKFLIATD-VOERYJCWSA-N	C7H8O5	C/C(=C/C=C(\C(=O)O)/O)/C(=O)O	Medium-chain fatty acids	133.9508903
2-Hydroxy-5-methyl-cis,cis-muconate|C07478	217.0353734	-1	[M+HCOO]-	PQXOJASKFLIATD-VOERYJCWSA-N	C7H8O5	C/C(=C/C=C(\C(=O)O)/O)/C(=O)O	Medium-chain fatty acids	135.6363591
2-Oxo-5-methyl-cis-muconate|C07479	171.0298734	-1	[M-H]-	OQBDUIUEEGGDSS-IHWYPQMZSA-N	C7H8O5	CC(/C=C\C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	132.9705411
2-Oxo-5-methyl-cis-muconate|C07479	193.0118734	-1	[M+Na-2H]-	OQBDUIUEEGGDSS-IHWYPQMZSA-N	C7H8O5	CC(/C=C\C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	134.4384103
2-Oxo-5-methyl-cis-muconate|C07479	217.0353734	-1	[M+HCOO]-	OQBDUIUEEGGDSS-IHWYPQMZSA-N	C7H8O5	CC(/C=C\C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	136.1153908
Theobromine|C07480	179.0574256	-1	[M-H]-	YAPQBXQYLJRXSA-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)NC(=O)N2C	Xanthines	136.8254768
Theobromine|C07480	201.0394256	-1	[M+Na-2H]-	YAPQBXQYLJRXSA-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)NC(=O)N2C	Xanthines	137.393351
Theobromine|C07480	225.0629256	-1	[M+HCOO]-	YAPQBXQYLJRXSA-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)NC(=O)N2C	Xanthines	138.0862602
Caffeine|C07481	193.0730756	-1	[M-H]-	RYYVLZVUVIJVGH-UHFFFAOYSA-N	C8H10N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2C)C	Xanthines	141.7953347
Caffeine|C07481	215.0550756	-1	[M+Na-2H]-	RYYVLZVUVIJVGH-UHFFFAOYSA-N	C8H10N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2C)C	Xanthines	142.2607264
Caffeine|C07481	239.0785756	-1	[M+HCOO]-	RYYVLZVUVIJVGH-UHFFFAOYSA-N	C8H10N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2C)C	Xanthines	142.8473731
Montelukast|C07482	584.203143	-1	[M-H]-	UCHDWCPVSPXUMX-TZIWLTJVSA-N	C35H36ClNO3S	CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O	Linear 1,3-diarylpropanoids	228.9350837
Montelukast|C07482	606.185143	-1	[M+Na-2H]-	UCHDWCPVSPXUMX-TZIWLTJVSA-N	C35H36ClNO3S	CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O	Linear 1,3-diarylpropanoids	231.0985617
Montelukast|C07482	630.208643	-1	[M+HCOO]-	UCHDWCPVSPXUMX-TZIWLTJVSA-N	C35H36ClNO3S	CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O	Linear 1,3-diarylpropanoids	233.6327196
Zaleplon|C07484	304.1203602	-1	[M-H]-	HUNXMJYCHXQEGX-UHFFFAOYSA-N	C17H15N5O	CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	Phenylpyrimidines	175.9569181
Zaleplon|C07484	326.1023602	-1	[M+Na-2H]-	HUNXMJYCHXQEGX-UHFFFAOYSA-N	C17H15N5O	CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	Phenylpyrimidines	175.5029084
Zaleplon|C07484	350.1258602	-1	[M+HCOO]-	HUNXMJYCHXQEGX-UHFFFAOYSA-N	C17H15N5O	CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	Phenylpyrimidines	175.1341184
Oxotremorine|C07485	205.1346133	-1	[M-H]-	RSDOPYMFZBJHRL-UHFFFAOYSA-N	C12H18N2O	C1CCN(C1)CC#CCN2CCCC2=O	N-alkylpyrrolidines	151.4615628
Oxotremorine|C07485	227.1166133	-1	[M+Na-2H]-	RSDOPYMFZBJHRL-UHFFFAOYSA-N	C12H18N2O	C1CCN(C1)CC#CCN2CCCC2=O	N-alkylpyrrolidines	151.9285602
Oxotremorine|C07485	251.1401133	-1	[M+HCOO]-	RSDOPYMFZBJHRL-UHFFFAOYSA-N	C12H18N2O	C1CCN(C1)CC#CCN2CCCC2=O	N-alkylpyrrolidines	152.5333584
Nordazepam|C07486	269.0486907	-1	[M-H]-	AKPLHCDWDRPJGD-UHFFFAOYSA-N	C15H11ClN2O	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	160.5496792
Nordazepam|C07486	291.0306907	-1	[M+Na-2H]-	AKPLHCDWDRPJGD-UHFFFAOYSA-N	C15H11ClN2O	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	159.8880524
Nordazepam|C07486	315.0541907	-1	[M+HCOO]-	AKPLHCDWDRPJGD-UHFFFAOYSA-N	C15H11ClN2O	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	159.2815648
Nitrazepam|C07487	280.0727413	-1	[M-H]-	KJONHKAYOJNZEC-UHFFFAOYSA-N	C15H11N3O3	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	164.5750394
Nitrazepam|C07487	302.0547413	-1	[M+Na-2H]-	KJONHKAYOJNZEC-UHFFFAOYSA-N	C15H11N3O3	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	163.6958372
Nitrazepam|C07487	326.0782413	-1	[M+HCOO]-	KJONHKAYOJNZEC-UHFFFAOYSA-N	C15H11N3O3	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	162.8567473
DMPP|C07488	317.0519968	-1	[M-H]-	XFZJGFIKQCCLGK-UHFFFAOYSA-M	C12H19IN2	C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]	Phenylpiperazines	168.401226
DMPP|C07488	339.0339968	-1	[M+Na-2H]-	XFZJGFIKQCCLGK-UHFFFAOYSA-M	C12H19IN2	C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]	Phenylpiperazines	169.8601838
DMPP|C07488	363.0574968	-1	[M+HCOO]-	XFZJGFIKQCCLGK-UHFFFAOYSA-M	C12H19IN2	C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]	Phenylpiperazines	171.5266831
Glutethimide|C07489	216.1029788	-1	[M-H]-	JMBQKKAJIKAWKF-UHFFFAOYSA-N	C13H15NO2	CCC1(CCC(=O)NC1=O)C2=CC=CC=C2	Phenylpiperidines	153.5869638
Glutethimide|C07489	238.0849788	-1	[M+Na-2H]-	JMBQKKAJIKAWKF-UHFFFAOYSA-N	C13H15NO2	CCC1(CCC(=O)NC1=O)C2=CC=CC=C2	Phenylpiperidines	153.7433552
Glutethimide|C07489	262.1084788	-1	[M+HCOO]-	JMBQKKAJIKAWKF-UHFFFAOYSA-N	C13H15NO2	CCC1(CCC(=O)NC1=O)C2=CC=CC=C2	Phenylpiperidines	154.0180911
Trichloroethanol|C07490	146.9176478	-1	[M-H]-	KPWDGTGXUYRARH-UHFFFAOYSA-N	C2H3Cl3O	C(C(Cl)(Cl)Cl)O	Chlorohydrins	138.5473508
Trichloroethanol|C07490	168.8996478	-1	[M+Na-2H]-	KPWDGTGXUYRARH-UHFFFAOYSA-N	C2H3Cl3O	C(C(Cl)(Cl)Cl)O	Chlorohydrins	143.3017958
Trichloroethanol|C07490	192.9231478	-1	[M+HCOO]-	KPWDGTGXUYRARH-UHFFFAOYSA-N	C2H3Cl3O	C(C(Cl)(Cl)Cl)O	Chlorohydrins	148.5246137
Carbaryl|C07491	200.0716787	-1	[M-H]-	CVXBEEMKQHEXEN-UHFFFAOYSA-N	C12H11NO2	CNC(=O)OC1=CC=CC2=CC=CC=C21	Naphthalenes	145.5031805
Carbaryl|C07491	222.0536787	-1	[M+Na-2H]-	CVXBEEMKQHEXEN-UHFFFAOYSA-N	C12H11NO2	CNC(=O)OC1=CC=CC2=CC=CC=C21	Naphthalenes	145.4838478
Carbaryl|C07491	246.0771787	-1	[M+HCOO]-	CVXBEEMKQHEXEN-UHFFFAOYSA-N	C12H11NO2	CNC(=O)OC1=CC=CC2=CC=CC=C21	Naphthalenes	145.5540437
Oxcarbazepine|C07492	251.0825777	-1	[M-H]-	CTRLABGOLIVAIY-UHFFFAOYSA-N	C15H12N2O2	C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N	Dibenzazepines	159.7651425
Oxcarbazepine|C07492	273.0645777	-1	[M+Na-2H]-	CTRLABGOLIVAIY-UHFFFAOYSA-N	C15H12N2O2	C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N	Dibenzazepines	159.1197132
Oxcarbazepine|C07492	297.0880777	-1	[M+HCOO]-	CTRLABGOLIVAIY-UHFFFAOYSA-N	C15H12N2O2	C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N	Dibenzazepines	158.530059
10-Hydroxycarbazepine|C07493	253.0982278	-1	[M-H]-	BMPDWHIDQYTSHX-UHFFFAOYSA-N	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	Dibenzazepines	161.4807098
10-Hydroxycarbazepine|C07493	275.0802278	-1	[M+Na-2H]-	BMPDWHIDQYTSHX-UHFFFAOYSA-N	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	Dibenzazepines	160.965601
10-Hydroxycarbazepine|C07493	299.1037278	-1	[M+HCOO]-	BMPDWHIDQYTSHX-UHFFFAOYSA-N	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	Dibenzazepines	160.5197683
Soman|C07494	181.0798947	-1	[M-H]-	GRXKLBBBQUKJJZ-UHFFFAOYSA-N	C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	Phosphonic acid esters	139.2104795
Soman|C07494	203.0618947	-1	[M+Na-2H]-	GRXKLBBBQUKJJZ-UHFFFAOYSA-N	C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	Phosphonic acid esters	141.4544857
Soman|C07494	227.0853947	-1	[M+HCOO]-	GRXKLBBBQUKJJZ-UHFFFAOYSA-N	C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	Phosphonic acid esters	143.9770329
Dihydroxycarbazepine|C07495	269.0931424	-1	[M-H]-	PRGQOPPDPVELEG-UHFFFAOYSA-N	C15H14N2O3	C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O	Dibenzazepines	164.0493942
Dihydroxycarbazepine|C07495	291.0751424	-1	[M+Na-2H]-	PRGQOPPDPVELEG-UHFFFAOYSA-N	C15H14N2O3	C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O	Dibenzazepines	163.5597551
Dihydroxycarbazepine|C07495	315.0986424	-1	[M+HCOO]-	PRGQOPPDPVELEG-UHFFFAOYSA-N	C15H14N2O3	C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O	Dibenzazepines	163.145004
Carbamazepine-10,11-epoxide|C07496	251.0825777	-1	[M-H]-	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N	Dibenzazepines	161.7583484
Carbamazepine-10,11-epoxide|C07496	273.0645777	-1	[M+Na-2H]-	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N	Dibenzazepines	160.9293944
Carbamazepine-10,11-epoxide|C07496	297.0880777	-1	[M+HCOO]-	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N	Dibenzazepines	160.1401226
Malathion|C07497	329.0287671	-1	[M-H]-	JXSJBGJIGXNWCI-UHFFFAOYSA-N	C10H19O6PS2	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	Fatty acid esters	166.9181305
Malathion|C07497	351.0107671	-1	[M+Na-2H]-	JXSJBGJIGXNWCI-UHFFFAOYSA-N	C10H19O6PS2	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	Fatty acid esters	167.7297463
Malathion|C07497	375.0342671	-1	[M+HCOO]-	JXSJBGJIGXNWCI-UHFFFAOYSA-N	C10H19O6PS2	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	Fatty acid esters	168.7300243
Malaoxon|C07498	313.0516107	-1	[M-H]-	WSORODGWGUUOBO-UHFFFAOYSA-N	C10H19O7PS	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	Fatty acid esters	166.0787871
Malaoxon|C07498	335.0336107	-1	[M+Na-2H]-	WSORODGWGUUOBO-UHFFFAOYSA-N	C10H19O7PS	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	Fatty acid esters	166.9928094
Malaoxon|C07498	359.0571107	-1	[M+HCOO]-	WSORODGWGUUOBO-UHFFFAOYSA-N	C10H19O7PS	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	Fatty acid esters	168.1012308
Phenylethylmalonamide|C07499	205.0982278	-1	[M-H]-	JFZHPFOXAAIUMB-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N	Phenylacetamides	145.9619025
Phenylethylmalonamide|C07499	227.0802278	-1	[M+Na-2H]-	JFZHPFOXAAIUMB-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N	Phenylacetamides	146.544052
Phenylethylmalonamide|C07499	251.1037278	-1	[M+HCOO]-	JFZHPFOXAAIUMB-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N	Phenylacetamides	147.2729334
Vigabatrin|C07500	128.0716787	-1	[M-H]-	PJDFLNIOAUIZSL-UHFFFAOYSA-N	C6H11NO2	C=CC(CCC(=O)O)N	Gamma amino acids and derivatives	128.3086477
Vigabatrin|C07500	150.0536787	-1	[M+Na-2H]-	PJDFLNIOAUIZSL-UHFFFAOYSA-N	C6H11NO2	C=CC(CCC(=O)O)N	Gamma amino acids and derivatives	130.9912342
Vigabatrin|C07500	174.0771787	-1	[M+HCOO]-	PJDFLNIOAUIZSL-UHFFFAOYSA-N	C6H11NO2	C=CC(CCC(=O)O)N	Gamma amino acids and derivatives	133.9828843
Felbamate|C07501	237.088057	-1	[M-H]-	WKGXYQFOCVYPAC-UHFFFAOYSA-N	C11H14N2O4	C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	Benzene and substituted derivatives	152.0184483
Felbamate|C07501	259.070057	-1	[M+Na-2H]-	WKGXYQFOCVYPAC-UHFFFAOYSA-N	C11H14N2O4	C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	Benzene and substituted derivatives	152.2998637
Felbamate|C07501	283.093557	-1	[M+HCOO]-	WKGXYQFOCVYPAC-UHFFFAOYSA-N	C11H14N2O4	C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	Benzene and substituted derivatives	152.7073517
Topiramate|C07502	338.0914878	-1	[M-H]-	KJADKKWYZYXHBB-XBWDGYHZSA-N	C12H21NO8S	CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C	Dioxolopyrans	175.3868571
Topiramate|C07502	360.0734878	-1	[M+Na-2H]-	KJADKKWYZYXHBB-XBWDGYHZSA-N	C12H21NO8S	CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C	Dioxolopyrans	175.4796851
Topiramate|C07502	384.0969878	-1	[M+HCOO]-	KJADKKWYZYXHBB-XBWDGYHZSA-N	C12H21NO8S	CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C	Dioxolopyrans	175.7074586
Tiagabine|C07503	374.1253712	-1	[M-H]-	PBJUNZJWGZTSKL-MRXNPFEDSA-N	C20H25NO2S2	CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C	Piperidinecarboxylic acids	190.5623669
Tiagabine|C07503	396.1073712	-1	[M+Na-2H]-	PBJUNZJWGZTSKL-MRXNPFEDSA-N	C20H25NO2S2	CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C	Piperidinecarboxylic acids	190.6609976
Tiagabine|C07503	420.1308712	-1	[M+HCOO]-	PBJUNZJWGZTSKL-MRXNPFEDSA-N	C20H25NO2S2	CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C	Piperidinecarboxylic acids	190.9147123
Zonisamide|C07504	211.0182632	-1	[M-H]-	UBQNRHZMVUUOMG-UHFFFAOYSA-N	C8H8N2O3S	C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N	Benzisoxazoles	140.7786879
Zonisamide|C07504	233.0002632	-1	[M+Na-2H]-	UBQNRHZMVUUOMG-UHFFFAOYSA-N	C8H8N2O3S	C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N	Benzisoxazoles	141.0548087
Zonisamide|C07504	257.0237632	-1	[M+HCOO]-	UBQNRHZMVUUOMG-UHFFFAOYSA-N	C8H8N2O3S	C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N	Benzisoxazoles	141.4428167
Ethosuximide|C07505	140.0716787	-1	[M-H]-	HAPOVYFOVVWLRS-UHFFFAOYSA-N	C7H11NO2	CCC1(CC(=O)NC1=O)C	Pyrrolidine-2-ones	129.8716843
Ethosuximide|C07505	162.0536787	-1	[M+Na-2H]-	HAPOVYFOVVWLRS-UHFFFAOYSA-N	C7H11NO2	CCC1(CC(=O)NC1=O)C	Pyrrolidine-2-ones	131.7042622
Ethosuximide|C07505	186.0771787	-1	[M+HCOO]-	HAPOVYFOVVWLRS-UHFFFAOYSA-N	C7H11NO2	CCC1(CC(=O)NC1=O)C	Pyrrolidine-2-ones	133.7716371
Propantheline|C07506	367.2152691	-1	[M-H]-	VVWYOYDLCMFIEM-UHFFFAOYSA-N	C23H30NO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C	Xanthenes	196.7684946
Propantheline|C07506	389.1972691	-1	[M+Na-2H]-	VVWYOYDLCMFIEM-UHFFFAOYSA-N	C23H30NO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C	Xanthenes	197.6284591
Propantheline|C07506	413.2207691	-1	[M+HCOO]-	VVWYOYDLCMFIEM-UHFFFAOYSA-N	C23H30NO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C	Xanthenes	198.6721473
Pirenzepine|C07508	350.1622251	-1	[M-H]-	RMHMFHUVIITRHF-UHFFFAOYSA-N	C19H21N5O2	CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	1,4-benzodiazepines	183.6904121
Pirenzepine|C07508	372.1442251	-1	[M+Na-2H]-	RMHMFHUVIITRHF-UHFFFAOYSA-N	C19H21N5O2	CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	1,4-benzodiazepines	183.4371491
Pirenzepine|C07508	396.1677251	-1	[M+HCOO]-	RMHMFHUVIITRHF-UHFFFAOYSA-N	C19H21N5O2	CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	1,4-benzodiazepines	183.2940894
Diacetylmonoxime|C07509	100.0403785	-1	[M-H]-	FSEUPUDHEBLWJY-HWKANZROSA-N	C4H7NO2	C/C(=N\O)/C(=O)C	Ketoximes	123.590534
Diacetylmonoxime|C07509	122.0223785	-1	[M+Na-2H]-	FSEUPUDHEBLWJY-HWKANZROSA-N	C4H7NO2	C/C(=N\O)/C(=O)C	Ketoximes	127.4792581
Diacetylmonoxime|C07509	146.0458785	-1	[M+HCOO]-	FSEUPUDHEBLWJY-HWKANZROSA-N	C4H7NO2	C/C(=N\O)/C(=O)C	Ketoximes	131.7692718
Hexamethonium|C07510	201.2335992	-1	[M-H]-	VZJFGSRCJCXDSG-UHFFFAOYSA-N	C12H30N2	C[N+](C)(C)CCCCCC[N+](C)(C)C	Hexamethonium compounds	193.5278191
Hexamethonium|C07510	223.2155992	-1	[M+Na-2H]-	VZJFGSRCJCXDSG-UHFFFAOYSA-N	C12H30N2	C[N+](C)(C)CCCCCC[N+](C)(C)C	Hexamethonium compounds	194.2945791
Hexamethonium|C07510	247.2390992	-1	[M+HCOO]-	VZJFGSRCJCXDSG-UHFFFAOYSA-N	C12H30N2	C[N+](C)(C)CCCCCC[N+](C)(C)C	Hexamethonium compounds	195.160818
Mecamylamine|C07511	166.1600998	-1	[M-H]-	IMYZQPCYWPFTAG-UHFFFAOYSA-N	C11H21N	CC1(C2CCC(C2)C1(C)NC)C	Bicyclic monoterpenoids	143.7586097
Mecamylamine|C07511	188.1420998	-1	[M+Na-2H]-	IMYZQPCYWPFTAG-UHFFFAOYSA-N	C11H21N	CC1(C2CCC(C2)C1(C)NC)C	Bicyclic monoterpenoids	144.9558695
Mecamylamine|C07511	212.1655998	-1	[M+HCOO]-	IMYZQPCYWPFTAG-UHFFFAOYSA-N	C11H21N	CC1(C2CCC(C2)C1(C)NC)C	Bicyclic monoterpenoids	146.3481715
Tetraethylammonium|C07512	129.1522748	-1	[M-H]-	CBXCPBUEXACCNR-UHFFFAOYSA-N	C8H20N	CC[N+](CC)(CC)CC	Tetraalkylammonium salts	142.7883046
Tetraethylammonium|C07512	151.1342748	-1	[M+Na-2H]-	CBXCPBUEXACCNR-UHFFFAOYSA-N	C8H20N	CC[N+](CC)(CC)CC	Tetraalkylammonium salts	145.2981813
Tetraethylammonium|C07512	175.1577748	-1	[M+HCOO]-	CBXCPBUEXACCNR-UHFFFAOYSA-N	C8H20N	CC[N+](CC)(CC)CC	Tetraalkylammonium salts	148.0882303
Methoxamine|C07513	210.1135435	-1	[M-H]-	WJAJPNHVVFWKKL-UHFFFAOYSA-N	C11H17NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N	Dimethoxybenzenes	149.378139
Methoxamine|C07513	232.0955435	-1	[M+Na-2H]-	WJAJPNHVVFWKKL-UHFFFAOYSA-N	C11H17NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N	Dimethoxybenzenes	150.1739413
Methoxamine|C07513	256.1190435	-1	[M+HCOO]-	WJAJPNHVVFWKKL-UHFFFAOYSA-N	C11H17NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N	Dimethoxybenzenes	151.1406045
Amphetamine|C07514	134.0974995	-1	[M-H]-	KWTSXDURSIMDCE-UHFFFAOYSA-N	C9H13N	CC(CC1=CC=CC=C1)N	Amphetamines and derivatives	131.1359086
Amphetamine|C07514	156.0794995	-1	[M+Na-2H]-	KWTSXDURSIMDCE-UHFFFAOYSA-N	C9H13N	CC(CC1=CC=CC=C1)N	Amphetamines and derivatives	132.8972992
Amphetamine|C07514	180.1029995	-1	[M+HCOO]-	KWTSXDURSIMDCE-UHFFFAOYSA-N	C9H13N	CC(CC1=CC=CC=C1)N	Amphetamines and derivatives	134.8938614
Halothane|C07515	194.8829245	-1	[M-H]-	BCQZXOMGPXTTIC-UHFFFAOYSA-N	C2HBrClF3	C(C(F)(F)F)(Cl)Br	Organofluorides	132.2047568
Halothane|C07515	216.8649245	-1	[M+Na-2H]-	BCQZXOMGPXTTIC-UHFFFAOYSA-N	C2HBrClF3	C(C(F)(F)F)(Cl)Br	Organofluorides	136.0943452
Halothane|C07515	240.8884245	-1	[M+HCOO]-	BCQZXOMGPXTTIC-UHFFFAOYSA-N	C2HBrClF3	C(C(F)(F)F)(Cl)Br	Organofluorides	140.3770916
Enflurane|C07516	182.9641335	-1	[M-H]-	JPGQOUSTVILISH-UHFFFAOYSA-N	C3H2ClF5O	C(C(OC(F)F)(F)F)(F)Cl	Organofluorides	122.0303822
Enflurane|C07516	204.9461335	-1	[M+Na-2H]-	JPGQOUSTVILISH-UHFFFAOYSA-N	C3H2ClF5O	C(C(OC(F)F)(F)F)(F)Cl	Organofluorides	124.119372
Enflurane|C07516	228.9696335	-1	[M+HCOO]-	JPGQOUSTVILISH-UHFFFAOYSA-N	C3H2ClF5O	C(C(OC(F)F)(F)F)(F)Cl	Organofluorides	126.4509045
Methoxyflurane|C07517	162.9534266	-1	[M-H]-	RFKMCNOHBTXSMU-UHFFFAOYSA-N	C3H4Cl2F2O	COC(C(Cl)Cl)(F)F	Dialkyl ethers	127.050367
Methoxyflurane|C07517	184.9354266	-1	[M+Na-2H]-	RFKMCNOHBTXSMU-UHFFFAOYSA-N	C3H4Cl2F2O	COC(C(Cl)Cl)(F)F	Dialkyl ethers	130.3546939
Methoxyflurane|C07517	208.9589266	-1	[M+HCOO]-	RFKMCNOHBTXSMU-UHFFFAOYSA-N	C3H4Cl2F2O	COC(C(Cl)Cl)(F)F	Dialkyl ethers	134.0065947
Isoflurane|C07518	182.9641335	-1	[M-H]-	PIWKPBJCKXDKJR-UHFFFAOYSA-N	C3H2ClF5O	C(C(F)(F)F)(OC(F)F)Cl	Organofluorides	122.611608
Isoflurane|C07518	204.9461335	-1	[M+Na-2H]-	PIWKPBJCKXDKJR-UHFFFAOYSA-N	C3H2ClF5O	C(C(F)(F)F)(OC(F)F)Cl	Organofluorides	124.7174766
Isoflurane|C07518	228.9696335	-1	[M+HCOO]-	PIWKPBJCKXDKJR-UHFFFAOYSA-N	C3H2ClF5O	C(C(F)(F)F)(OC(F)F)Cl	Organofluorides	127.0674593
Desflurane|C07519	166.993684	-1	[M-H]-	DPYMFVXJLLWWEU-UHFFFAOYSA-N	C3H2F6O	C(C(F)(F)F)(OC(F)F)F	Organofluorides	120.3490292
Desflurane|C07519	188.975684	-1	[M+Na-2H]-	DPYMFVXJLLWWEU-UHFFFAOYSA-N	C3H2F6O	C(C(F)(F)F)(OC(F)F)F	Organofluorides	122.4231229
Desflurane|C07519	212.999184	-1	[M+HCOO]-	DPYMFVXJLLWWEU-UHFFFAOYSA-N	C3H2F6O	C(C(F)(F)F)(OC(F)F)F	Organofluorides	124.7362883
Sevoflurane|C07520	198.9999123	-1	[M-H]-	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	C4H3F7O	C(OC(C(F)(F)F)C(F)(F)F)F	Dialkyl ethers	124.927244
Sevoflurane|C07520	220.9819123	-1	[M+Na-2H]-	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	C4H3F7O	C(OC(C(F)(F)F)C(F)(F)F)F	Dialkyl ethers	126.2449853
Sevoflurane|C07520	245.0054123	-1	[M+HCOO]-	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	C4H3F7O	C(OC(C(F)(F)F)C(F)(F)F)F	Dialkyl ethers	127.7443187
Thiopental|C07521	241.101599	-1	[M-H]-	IUJDSEJGGMCXSG-UHFFFAOYSA-N	C11H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	Thiobarbituric acid derivatives	158.0819008
Thiopental|C07521	263.083599	-1	[M+Na-2H]-	IUJDSEJGGMCXSG-UHFFFAOYSA-N	C11H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	Thiobarbituric acid derivatives	158.884762
Thiopental|C07521	287.107099	-1	[M+HCOO]-	IUJDSEJGGMCXSG-UHFFFAOYSA-N	C11H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	Thiobarbituric acid derivatives	159.8673597
Etomidate|C07522	243.1138779	-1	[M-H]-	NPUKDXXFDDZOKR-LLVKDONJSA-N	C14H16N2O2	CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2	Carbonylimidazoles	160.759097
Etomidate|C07522	265.0958779	-1	[M+Na-2H]-	NPUKDXXFDDZOKR-LLVKDONJSA-N	C14H16N2O2	CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2	Carbonylimidazoles	160.7722461
Etomidate|C07522	289.1193779	-1	[M+HCOO]-	NPUKDXXFDDZOKR-LLVKDONJSA-N	C14H16N2O2	CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2	Carbonylimidazoles	160.8955691
Propofol|C07523	177.1284653	-1	[M-H]-	OLBCVFGFOZPWHH-UHFFFAOYSA-N	C12H18O	CC(C)C1=C(C(=CC=C1)C(C)C)O	Cumenes	143.6491371
Propofol|C07523	199.1104653	-1	[M+Na-2H]-	OLBCVFGFOZPWHH-UHFFFAOYSA-N	C12H18O	CC(C)C1=C(C(=CC=C1)C(C)C)O	Cumenes	144.6992967
Propofol|C07523	223.1339653	-1	[M+HCOO]-	OLBCVFGFOZPWHH-UHFFFAOYSA-N	C12H18O	CC(C)C1=C(C(=CC=C1)C(C)C)O	Cumenes	145.935849
Midazolam|C07524	324.0709034	-1	[M-H]-	DDLIGBOFAVUZHB-UHFFFAOYSA-N	C18H13ClFN3	CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F	Imidazo[1,5-a][1,4]benzodiazepines	173.9808624
Midazolam|C07524	346.0529034	-1	[M+Na-2H]-	DDLIGBOFAVUZHB-UHFFFAOYSA-N	C18H13ClFN3	CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F	Imidazo[1,5-a][1,4]benzodiazepines	172.9067147
Midazolam|C07524	370.0764034	-1	[M+HCOO]-	DDLIGBOFAVUZHB-UHFFFAOYSA-N	C18H13ClFN3	CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F	Imidazo[1,5-a][1,4]benzodiazepines	171.8659848
Ketamine|C07525	236.0847419	-1	[M-H]-	YQEZLKZALYSWHR-UHFFFAOYSA-N	C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	Chlorobenzenes	156.4907124
Ketamine|C07525	258.0667419	-1	[M+Na-2H]-	YQEZLKZALYSWHR-UHFFFAOYSA-N	C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	Chlorobenzenes	156.8095638
Ketamine|C07525	282.0902419	-1	[M+HCOO]-	YQEZLKZALYSWHR-UHFFFAOYSA-N	C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	Chlorobenzenes	157.2636948
Tetracaine|C07526	263.1764782	-1	[M-H]-	GKCBAIGFKIBETG-UHFFFAOYSA-N	C15H24N2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C	Benzoic acid esters	167.9930202
Tetracaine|C07526	285.1584782	-1	[M+Na-2H]-	GKCBAIGFKIBETG-UHFFFAOYSA-N	C15H24N2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C	Benzoic acid esters	168.732523
Tetracaine|C07526	309.1819782	-1	[M+HCOO]-	GKCBAIGFKIBETG-UHFFFAOYSA-N	C15H24N2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C	Benzoic acid esters	169.6598267
Benzocaine|C07527	164.0716787	-1	[M-H]-	BLFLLBZGZJTVJG-UHFFFAOYSA-N	C9H11NO2	CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	136.7629235
Benzocaine|C07527	186.0536787	-1	[M+Na-2H]-	BLFLLBZGZJTVJG-UHFFFAOYSA-N	C9H11NO2	CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	137.9084293
Benzocaine|C07527	210.0771787	-1	[M+HCOO]-	BLFLLBZGZJTVJG-UHFFFAOYSA-N	C9H11NO2	CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	139.2365045
Mepivacaine|C07528	245.1659135	-1	[M-H]-	INWLQCZOYSRPNW-UHFFFAOYSA-N	C15H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	Piperidinecarboxamides	164.1488073
Mepivacaine|C07528	267.1479135	-1	[M+Na-2H]-	INWLQCZOYSRPNW-UHFFFAOYSA-N	C15H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	Piperidinecarboxamides	164.4997997
Mepivacaine|C07528	291.1714135	-1	[M+HCOO]-	INWLQCZOYSRPNW-UHFFFAOYSA-N	C15H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	Piperidinecarboxamides	164.9960939
Bupivacaine|C07529	287.2128637	-1	[M-H]-	LEBVLXFERQHONN-UHFFFAOYSA-N	C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	174.4106681
Bupivacaine|C07529	309.1948637	-1	[M+Na-2H]-	LEBVLXFERQHONN-UHFFFAOYSA-N	C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	174.9393761
Bupivacaine|C07529	333.2183637	-1	[M+HCOO]-	LEBVLXFERQHONN-UHFFFAOYSA-N	C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	175.6451309
Etidocaine|C07530	275.2128637	-1	[M-H]-	VTUSIVBDOCDNHS-UHFFFAOYSA-N	C17H28N2O	CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C	Alpha amino acid amides	172.3721565
Etidocaine|C07530	297.1948637	-1	[M+Na-2H]-	VTUSIVBDOCDNHS-UHFFFAOYSA-N	C17H28N2O	CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C	Alpha amino acid amides	173.1112288
Etidocaine|C07530	321.2183637	-1	[M+HCOO]-	VTUSIVBDOCDNHS-UHFFFAOYSA-N	C17H28N2O	CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C	Alpha amino acid amides	174.0395972
Prilocaine|C07531	219.1502634	-1	[M-H]-	MVFGUOIZUNYYSO-UHFFFAOYSA-N	C13H20N2O	CCCNC(C)C(=O)NC1=CC=CC=C1C	Alpha amino acid amides	156.1579404
Prilocaine|C07531	241.1322634	-1	[M+Na-2H]-	MVFGUOIZUNYYSO-UHFFFAOYSA-N	C13H20N2O	CCCNC(C)C(=O)NC1=CC=CC=C1C	Alpha amino acid amides	156.9316356
Prilocaine|C07531	265.1557634	-1	[M+HCOO]-	MVFGUOIZUNYYSO-UHFFFAOYSA-N	C13H20N2O	CCCNC(C)C(=O)NC1=CC=CC=C1C	Alpha amino acid amides	157.8791412
Ropivacaine|C07532	273.1972137	-1	[M-H]-	ZKMNUMMKYBVTFN-HNNXBMFYSA-N	C17H26N2O	CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	171.3248777
Ropivacaine|C07532	295.1792137	-1	[M+Na-2H]-	ZKMNUMMKYBVTFN-HNNXBMFYSA-N	C17H26N2O	CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	171.7558614
Ropivacaine|C07532	319.2027137	-1	[M+HCOO]-	ZKMNUMMKYBVTFN-HNNXBMFYSA-N	C17H26N2O	CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	172.3496728
Prenalterol|C07533	224.1291936	-1	[M-H]-	ADUKCCWBEDSMEB-NSHDSACASA-N	C12H19NO3	CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O	4-alkoxyphenols	155.1524795
Prenalterol|C07533	246.1111936	-1	[M+Na-2H]-	ADUKCCWBEDSMEB-NSHDSACASA-N	C12H19NO3	CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O	4-alkoxyphenols	155.9105082
Prenalterol|C07533	270.1346936	-1	[M+HCOO]-	ADUKCCWBEDSMEB-NSHDSACASA-N	C12H19NO3	CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O	4-alkoxyphenols	156.8384243
Ethynyl estradiol|C07534	295.1703302	-1	[M-H]-	BFPYWIDHMRZLRN-SLHNCBLASA-N	C20H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	181.4399232
Ethynyl estradiol|C07534	317.1523302	-1	[M+Na-2H]-	BFPYWIDHMRZLRN-SLHNCBLASA-N	C20H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	181.2299723
Ethynyl estradiol|C07534	341.1758302	-1	[M+HCOO]-	BFPYWIDHMRZLRN-SLHNCBLASA-N	C20H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	181.1411393
Benzo[a]pyrene|C07535	251.0866005	-1	[M-H]-	FMMWHPNWAFZXNH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3	Benzopyrenes	164.7681595
Benzo[a]pyrene|C07535	273.0686005	-1	[M+Na-2H]-	FMMWHPNWAFZXNH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3	Benzopyrenes	163.090112
Benzo[a]pyrene|C07535	297.0921005	-1	[M+HCOO]-	FMMWHPNWAFZXNH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3	Benzopyrenes	161.378903
Amobarbital|C07536	225.1244426	-1	[M-H]-	VIROVYVQCGLCII-UHFFFAOYSA-N	C11H18N2O3	CCC1(C(=O)NC(=O)NC1=O)CCC(C)C	Pyrimidones	154.7714844
Amobarbital|C07536	247.1064426	-1	[M+Na-2H]-	VIROVYVQCGLCII-UHFFFAOYSA-N	C11H18N2O3	CCC1(C(=O)NC(=O)NC1=O)CCC(C)C	Pyrimidones	155.442988
Amobarbital|C07536	271.1299426	-1	[M+HCOO]-	VIROVYVQCGLCII-UHFFFAOYSA-N	C11H18N2O3	CCC1(C(=O)NC(=O)NC1=O)CCC(C)C	Pyrimidones	156.2800173
Ethylmorphine|C07537	312.1604938	-1	[M-H]-	OGDVEMNWJVYAJL-LEPYJNQMSA-N	C19H23NO3	CCOC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1	Morphinans	181.7834108
Ethylmorphine|C07537	334.1424938	-1	[M+Na-2H]-	OGDVEMNWJVYAJL-LEPYJNQMSA-N	C19H23NO3	CCOC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1	Morphinans	181.3901171
Ethylmorphine|C07537	358.1659938	-1	[M+HCOO]-	OGDVEMNWJVYAJL-LEPYJNQMSA-N	C19H23NO3	CCOC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1	Morphinans	181.0960539
Benzphetamine|C07538	238.1600998	-1	[M-H]-	YXKTVDFXDRQTKV-UHFFFAOYSA-N	C17H21N	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2	Amphetamines and derivatives	165.0786241
Benzphetamine|C07538	260.1420998	-1	[M+Na-2H]-	YXKTVDFXDRQTKV-UHFFFAOYSA-N	C17H21N	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2	Amphetamines and derivatives	165.026632
Benzphetamine|C07538	284.1655998	-1	[M+HCOO]-	YXKTVDFXDRQTKV-UHFFFAOYSA-N	C17H21N	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2	Amphetamines and derivatives	165.0854601
Aminopyrine|C07539	230.1298623	-1	[M-H]-	RMMXTBMQSGEXHJ-UHFFFAOYSA-N	C13H17N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	Phenylpyrazoles	157.9133808
Aminopyrine|C07539	252.1118623	-1	[M+Na-2H]-	RMMXTBMQSGEXHJ-UHFFFAOYSA-N	C13H17N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	Phenylpyrazoles	157.9366081
Aminopyrine|C07539	276.1353623	-1	[M+HCOO]-	RMMXTBMQSGEXHJ-UHFFFAOYSA-N	C13H17N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	Phenylpyrazoles	158.0607047
6-Methylergoline|C07540	225.1396987	-1	[M-H]-	NNDATQSUZGLGQT-BXUZGUMPSA-N	C15H18N2	CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34	Indoloquinolines	161.5381406
6-Methylergoline|C07540	247.1216987	-1	[M+Na-2H]-	NNDATQSUZGLGQT-BXUZGUMPSA-N	C15H18N2	CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34	Indoloquinolines	161.1431463
6-Methylergoline|C07540	271.1451987	-1	[M+HCOO]-	NNDATQSUZGLGQT-BXUZGUMPSA-N	C15H18N2	CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34	Indoloquinolines	160.8217251
Lysergic acid|C07541	267.1138779	-1	[M-H]-	ZAGRKAFMISFKIO-LNUXAPHWSA-N	C16H16N2O2	CN1CC(C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O	Lysergic acids	168.219166
Lysergic acid|C07541	289.0958779	-1	[M+Na-2H]-	ZAGRKAFMISFKIO-LNUXAPHWSA-N	C16H16N2O2	CN1CC(C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O	Lysergic acids	167.5932582
Lysergic acid|C07541	313.1193779	-1	[M+HCOO]-	ZAGRKAFMISFKIO-LNUXAPHWSA-N	C16H16N2O2	CN1CC(C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O	Lysergic acids	167.0287876
Lysergic acid diethylamide|C07542	322.1924626	-1	[M-H]-	VAYOSLLFUXYJDT-RDTXWAMCSA-N	C20H25N3O	CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	Lysergic acids and derivatives	185.5316649
Lysergic acid diethylamide|C07542	344.1744626	-1	[M+Na-2H]-	VAYOSLLFUXYJDT-RDTXWAMCSA-N	C20H25N3O	CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	Lysergic acids and derivatives	185.3986981
Lysergic acid diethylamide|C07542	368.1979626	-1	[M+HCOO]-	VAYOSLLFUXYJDT-RDTXWAMCSA-N	C20H25N3O	CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	Lysergic acids and derivatives	185.3916526
Ergonovine|C07543	324.1717272	-1	[M-H]-	WVVSZNPYNCNODU-XTQGRXLLSA-N	C19H23N3O2	C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	Lysergamides	182.7511664
Ergonovine|C07543	346.1537272	-1	[M+Na-2H]-	WVVSZNPYNCNODU-XTQGRXLLSA-N	C19H23N3O2	C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	Lysergamides	182.6323373
Ergonovine|C07543	370.1772272	-1	[M+HCOO]-	WVVSZNPYNCNODU-XTQGRXLLSA-N	C19H23N3O2	C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	Lysergamides	182.6403818
Ergotamine|C07544	580.2565195	-1	[M-H]-	XCGSFFUVFURLIX-VGKMIKAESA-N	C33H35N5O5	C[C@@]1(C(=O)N2[C@H](C(=O)N3CCCC3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	Ergotamines, dihydroergotamines, and derivatives	215.8734935
Ergotamine|C07544	602.2385195	-1	[M+Na-2H]-	XCGSFFUVFURLIX-VGKMIKAESA-N	C33H35N5O5	C[C@@]1(C(=O)N2[C@H](C(=O)N3CCCC3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	Ergotamines, dihydroergotamines, and derivatives	217.694915
Ergotamine|C07544	626.2620195	-1	[M+HCOO]-	XCGSFFUVFURLIX-VGKMIKAESA-N	C33H35N5O5	C[C@@]1(C(=O)N2[C@H](C(=O)N3CCCC3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	Ergotamines, dihydroergotamines, and derivatives	219.8343395
alpha-Ergocryptine|C07545	574.3034697	-1	[M-H]-	YDOTUXAWKBPQJW-NSLWYYNWSA-N	C32H41N5O5	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	Lysergamides	216.6650848
alpha-Ergocryptine|C07545	596.2854697	-1	[M+Na-2H]-	YDOTUXAWKBPQJW-NSLWYYNWSA-N	C32H41N5O5	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	Lysergamides	218.8528378
alpha-Ergocryptine|C07545	620.3089697	-1	[M+HCOO]-	YDOTUXAWKBPQJW-NSLWYYNWSA-N	C32H41N5O5	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	Lysergamides	221.3914339
Succinylcholine|C07546	289.2132577	-1	[M-H]-	AXOIZCJOOAYSMI-UHFFFAOYSA-N	C14H30N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	Acyl cholines	201.9549556
Succinylcholine|C07546	311.1952577	-1	[M+Na-2H]-	AXOIZCJOOAYSMI-UHFFFAOYSA-N	C14H30N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	Acyl cholines	202.6554832
Succinylcholine|C07546	335.2187577	-1	[M+HCOO]-	AXOIZCJOOAYSMI-UHFFFAOYSA-N	C14H30N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	Acyl cholines	203.4515527
Tubocurarine|C07547	608.2891624	-1	[M-H]-	JFJZZMVDLULRGK-URLMMPGGSA-O	C37H41N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC	Diarylethers	237.2539588
Tubocurarine|C07547	630.2711624	-1	[M+Na-2H]-	JFJZZMVDLULRGK-URLMMPGGSA-O	C37H41N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC	Diarylethers	239.1712362
Tubocurarine|C07547	654.2946624	-1	[M+HCOO]-	JFJZZMVDLULRGK-URLMMPGGSA-O	C37H41N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC	Diarylethers	241.3680526
Atracurium|C07548	927.5012263	-1	[M-H]-	YXSLJKQTIDHPOT-UHFFFAOYSA-N	C53H72N2O12	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	Benzylisoquinolines	252.5251683
Atracurium|C07548	949.4832263	-1	[M+Na-2H]-	YXSLJKQTIDHPOT-UHFFFAOYSA-N	C53H72N2O12	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	Benzylisoquinolines	254.1490499
Atracurium|C07548	973.5067263	-1	[M+HCOO]-	YXSLJKQTIDHPOT-UHFFFAOYSA-N	C53H72N2O12	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	Benzylisoquinolines	255.9166812
Doxacurium|C07549	1033.527835	-1	[M-H]-	GBLRQXKSCRCLBZ-UHFFFAOYSA-N	C56H78N2O16	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C	Benzylisoquinolines	258.0544524
Doxacurium|C07549	1055.509835	-1	[M+Na-2H]-	GBLRQXKSCRCLBZ-UHFFFAOYSA-N	C56H78N2O16	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C	Benzylisoquinolines	259.645919
Doxacurium|C07549	1079.533335	-1	[M+HCOO]-	GBLRQXKSCRCLBZ-UHFFFAOYSA-N	C56H78N2O16	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C	Benzylisoquinolines	261.3675579
Mivacurium|C07550	1027.553656	-1	[M-H]-	ILVYCEVXHALBSC-OTBYEXOQSA-N	C58H80N2O14	C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C	Benzylisoquinolines	259.8227669
Mivacurium|C07550	1049.535656	-1	[M+Na-2H]-	ILVYCEVXHALBSC-OTBYEXOQSA-N	C58H80N2O14	C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C	Benzylisoquinolines	261.3798023
Mivacurium|C07550	1073.559156	-1	[M+HCOO]-	ILVYCEVXHALBSC-OTBYEXOQSA-N	C58H80N2O14	C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C	Benzylisoquinolines	263.0633876
Pancuronium|C07551	571.4480089	-1	[M-H]-	GVEAYVLWDAFXET-XGHATYIMSA-N	C35H60N2O4	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C	Steroid esters	226.4987597
Pancuronium|C07551	593.4300089	-1	[M+Na-2H]-	GVEAYVLWDAFXET-XGHATYIMSA-N	C35H60N2O4	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C	Steroid esters	227.6354949
Pancuronium|C07551	617.4535089	-1	[M+HCOO]-	GVEAYVLWDAFXET-XGHATYIMSA-N	C35H60N2O4	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C	Steroid esters	228.9079132
Aldrin|C07552	360.8684164	-1	[M-H]-	QBYJBZPUGVGKQQ-VFBQXPTHSA-N	C12H8Cl6	C1[C@@H]2C=C[C@@H]1[C@H]3[C@@H]2[C@@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	163.7085819
Aldrin|C07552	382.8504164	-1	[M+Na-2H]-	QBYJBZPUGVGKQQ-VFBQXPTHSA-N	C12H8Cl6	C1[C@@H]2C=C[C@@H]1[C@H]3[C@@H]2[C@@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	163.4736485
Aldrin|C07552	406.8739164	-1	[M+HCOO]-	QBYJBZPUGVGKQQ-VFBQXPTHSA-N	C12H8Cl6	C1[C@@H]2C=C[C@@H]1[C@H]3[C@@H]2[C@@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	163.3316387
Vecuronium|C07553	556.4245338	-1	[M-H]-	BGSZAXLLHYERSY-XQIGCQGXSA-N	C34H57N2O4	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C	Steroid esters	214.5716276
Vecuronium|C07553	578.4065338	-1	[M+Na-2H]-	BGSZAXLLHYERSY-XQIGCQGXSA-N	C34H57N2O4	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C	Steroid esters	217.0417251
Vecuronium|C07553	602.4300338	-1	[M+HCOO]-	BGSZAXLLHYERSY-XQIGCQGXSA-N	C34H57N2O4	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C	Steroid esters	219.8425359
Pipecuronium|C07554	601.469807	-1	[M-H]-	OWWLUIWOFHMHOQ-XGHATYIMSA-N	C35H62N4O4	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C	Steroid esters	226.7072129
Pipecuronium|C07554	623.451807	-1	[M+Na-2H]-	OWWLUIWOFHMHOQ-XGHATYIMSA-N	C35H62N4O4	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C	Steroid esters	227.988193
Pipecuronium|C07554	647.475307	-1	[M+HCOO]-	OWWLUIWOFHMHOQ-XGHATYIMSA-N	C35H62N4O4	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C	Steroid esters	229.4152714
4-Nitroanisole|C07555	152.0352931	-1	[M-H]-	BNUHAJGCKIQFGE-UHFFFAOYSA-N	C7H7NO3	COC1=CC=C(C=C1)[N+](=O)[O-]	Nitrophenyl ethers	127.5428925
4-Nitroanisole|C07555	174.0172931	-1	[M+Na-2H]-	BNUHAJGCKIQFGE-UHFFFAOYSA-N	C7H7NO3	COC1=CC=C(C=C1)[N+](=O)[O-]	Nitrophenyl ethers	128.7590196
4-Nitroanisole|C07555	198.0407931	-1	[M+HCOO]-	BNUHAJGCKIQFGE-UHFFFAOYSA-N	C7H7NO3	COC1=CC=C(C=C1)[N+](=O)[O-]	Nitrophenyl ethers	130.1524586
Rocuronium|C07556	528.3932336	-1	[M-H]-	YXRDKMPIGHSVRX-OOJCLDBCSA-N	C32H53N2O4	CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C	Steroid esters	211.0664261
Rocuronium|C07556	550.3752336	-1	[M+Na-2H]-	YXRDKMPIGHSVRX-OOJCLDBCSA-N	C32H53N2O4	CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C	Steroid esters	213.2865649
Rocuronium|C07556	574.3987336	-1	[M+HCOO]-	YXRDKMPIGHSVRX-OOJCLDBCSA-N	C32H53N2O4	CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C	Steroid esters	215.8175661
2,3,7,8-Tetrachlorodibenzodioxin|C07557	318.8892401	-1	[M-H]-	HGUFODBRKLSHSI-UHFFFAOYSA-N	C12H4Cl4O2	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl	Chlorinated dibenzo-p-dioxins	138.5236619
2,3,7,8-Tetrachlorodibenzodioxin|C07557	340.8712401	-1	[M+Na-2H]-	HGUFODBRKLSHSI-UHFFFAOYSA-N	C12H4Cl4O2	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl	Chlorinated dibenzo-p-dioxins	137.1966872
2,3,7,8-Tetrachlorodibenzodioxin|C07557	364.8947401	-1	[M+HCOO]-	HGUFODBRKLSHSI-UHFFFAOYSA-N	C12H4Cl4O2	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl	Chlorinated dibenzo-p-dioxins	135.8560136
Methitural|C07558	287.08932	-1	[M-H]-	KEMCRVSPPRNENL-UHFFFAOYSA-N	C12H20N2O2S2	CCCC(C)C1(C(=O)NC(=S)NC1=O)CCSC	Thiobarbituric acid derivatives	168.3118382
Methitural|C07558	309.07132	-1	[M+Na-2H]-	KEMCRVSPPRNENL-UHFFFAOYSA-N	C12H20N2O2S2	CCCC(C)C1(C(=O)NC(=S)NC1=O)CCSC	Thiobarbituric acid derivatives	169.0299728
Methitural|C07558	333.09482	-1	[M+HCOO]-	KEMCRVSPPRNENL-UHFFFAOYSA-N	C12H20N2O2S2	CCCC(C)C1(C(=O)NC(=S)NC1=O)CCSC	Thiobarbituric acid derivatives	169.9300719
Chlorphentermine|C07559	182.0741772	-1	[M-H]-	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	C10H14ClN	CC(C)(CC1=CC=C(C=C1)Cl)N	Amphetamines and derivatives	139.6056741
Chlorphentermine|C07559	204.0561772	-1	[M+Na-2H]-	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	C10H14ClN	CC(C)(CC1=CC=C(C=C1)Cl)N	Amphetamines and derivatives	140.8308839
Chlorphentermine|C07559	228.0796772	-1	[M+HCOO]-	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	C10H14ClN	CC(C)(CC1=CC=C(C=C1)Cl)N	Amphetamines and derivatives	142.2544896
Methaqualone|C07560	249.1033132	-1	[M-H]-	JEYCTXHKTXCGPB-UHFFFAOYSA-N	C16H14N2O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C	Quinazolines	162.7395158
Methaqualone|C07560	271.0853132	-1	[M+Na-2H]-	JEYCTXHKTXCGPB-UHFFFAOYSA-N	C16H14N2O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C	Quinazolines	161.9860841
Methaqualone|C07560	295.1088132	-1	[M+HCOO]-	JEYCTXHKTXCGPB-UHFFFAOYSA-N	C16H14N2O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C	Quinazolines	161.2701751
Carbon tetrachloride|C07561	150.8681107	-1	[M-H]-	VZGDMQKNWNREIO-UHFFFAOYSA-N	CCl4	C(Cl)(Cl)(Cl)Cl	Halomethanes	128.5598073
Carbon tetrachloride|C07561	172.8501107	-1	[M+Na-2H]-	VZGDMQKNWNREIO-UHFFFAOYSA-N	CCl4	C(Cl)(Cl)(Cl)Cl	Halomethanes	134.1249398
Carbon tetrachloride|C07561	196.8736107	-1	[M+HCOO]-	VZGDMQKNWNREIO-UHFFFAOYSA-N	CCl4	C(Cl)(Cl)(Cl)Cl	Halomethanes	140.2208233
Ropinirole|C07564	259.1815636	-1	[M-H]-	UHSKFQJFRQCDBE-UHFFFAOYSA-N	C16H24N2O	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	Indolines	167.3966261
Ropinirole|C07564	281.1635636	-1	[M+Na-2H]-	UHSKFQJFRQCDBE-UHFFFAOYSA-N	C16H24N2O	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	Indolines	167.7601423
Ropinirole|C07564	305.1870636	-1	[M+HCOO]-	UHSKFQJFRQCDBE-UHFFFAOYSA-N	C16H24N2O	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	Indolines	168.275919
Acetanilide|C07565	134.061114	-1	[M-H]-	FZERHIULMFGESH-UHFFFAOYSA-N	C8H9NO	CC(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	127.6148011
Acetanilide|C07565	156.043114	-1	[M+Na-2H]-	FZERHIULMFGESH-UHFFFAOYSA-N	C8H9NO	CC(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	129.3637719
Acetanilide|C07565	180.066614	-1	[M+HCOO]-	FZERHIULMFGESH-UHFFFAOYSA-N	C8H9NO	CC(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	131.336294
Pimozide|C07566	460.2205692	-1	[M-H]-	YVUQSNJEYSNKRX-UHFFFAOYSA-N	C28H29F2N3O	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	Diphenylmethanes	206.370721
Pimozide|C07566	482.2025692	-1	[M+Na-2H]-	YVUQSNJEYSNKRX-UHFFFAOYSA-N	C28H29F2N3O	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	Diphenylmethanes	206.550961
Pimozide|C07566	506.2260692	-1	[M+HCOO]-	YVUQSNJEYSNKRX-UHFFFAOYSA-N	C28H29F2N3O	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	Diphenylmethanes	206.9116821
Sertindole|C07567	439.1706176	-1	[M-H]-	GZKLJWGUPQBVJQ-UHFFFAOYSA-N	C24H26ClFN4O	C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O	Phenylpyrroles	200.4635966
Sertindole|C07567	461.1526176	-1	[M+Na-2H]-	GZKLJWGUPQBVJQ-UHFFFAOYSA-N	C24H26ClFN4O	C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O	Phenylpyrroles	200.7259434
Sertindole|C07567	485.1761176	-1	[M+HCOO]-	GZKLJWGUPQBVJQ-UHFFFAOYSA-N	C24H26ClFN4O	C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O	Phenylpyrroles	201.1681835
Ziprasidone|C07568	411.1051601	-1	[M-H]-	MVWVFYHBGMAFLY-UHFFFAOYSA-N	C21H21ClN4OS	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	N-arylpiperazines	191.7409176
Ziprasidone|C07568	433.0871601	-1	[M+Na-2H]-	MVWVFYHBGMAFLY-UHFFFAOYSA-N	C21H21ClN4OS	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	N-arylpiperazines	191.4501216
Ziprasidone|C07568	457.1106601	-1	[M+HCOO]-	MVWVFYHBGMAFLY-UHFFFAOYSA-N	C21H21ClN4OS	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	N-arylpiperazines	191.2826245
Propylthiouracil|C07569	169.044084	-1	[M-H]-	KNAHARQHSZJURB-UHFFFAOYSA-N	C7H10N2OS	CCCC1=CC(=O)NC(=S)N1	Pyrimidones	134.782658
Propylthiouracil|C07569	191.026084	-1	[M+Na-2H]-	KNAHARQHSZJURB-UHFFFAOYSA-N	C7H10N2OS	CCCC1=CC(=O)NC(=S)N1	Pyrimidones	136.2379795
Propylthiouracil|C07569	215.049584	-1	[M+HCOO]-	KNAHARQHSZJURB-UHFFFAOYSA-N	C7H10N2OS	CCCC1=CC(=O)NC(=S)N1	Pyrimidones	137.9019228
Mirtazapine|C07570	264.1505978	-1	[M-H]-	RONZAEMNMFQXRA-UHFFFAOYSA-N	C17H19N3	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	Piperazinoazepines	171.5893569
Mirtazapine|C07570	286.1325978	-1	[M+Na-2H]-	RONZAEMNMFQXRA-UHFFFAOYSA-N	C17H19N3	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	Piperazinoazepines	170.9715164
Mirtazapine|C07570	310.1560978	-1	[M+HCOO]-	RONZAEMNMFQXRA-UHFFFAOYSA-N	C17H19N3	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	Piperazinoazepines	170.420116
Fluvoxamine|C07571	317.1482127	-1	[M-H]-	CJOFXWAVKWHTFT-XSFVSMFZSA-N	C15H21F3N2O2	COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F	Trifluoromethylbenzenes	174.1179808
Fluvoxamine|C07571	339.1302127	-1	[M+Na-2H]-	CJOFXWAVKWHTFT-XSFVSMFZSA-N	C15H21F3N2O2	COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F	Trifluoromethylbenzenes	174.5727219
Fluvoxamine|C07571	363.1537127	-1	[M+HCOO]-	CJOFXWAVKWHTFT-XSFVSMFZSA-N	C15H21F3N2O2	COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F	Trifluoromethylbenzenes	175.2051774
Citalopram|C07572	323.1564917	-1	[M-H]-	WSEQXVZVJXJVFP-UHFFFAOYSA-N	C20H21FN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	Phenylbutylamines	183.7018319
Citalopram|C07572	345.1384917	-1	[M+Na-2H]-	WSEQXVZVJXJVFP-UHFFFAOYSA-N	C20H21FN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	Phenylbutylamines	183.4853125
Citalopram|C07572	369.1619917	-1	[M+HCOO]-	WSEQXVZVJXJVFP-UHFFFAOYSA-N	C20H21FN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	Phenylbutylamines	183.3896293
Prontosil|C07573	290.0716958	-1	[M-H]-	ABBQGOCHXSPKHJ-UHFFFAOYSA-N	C12H13N5O2S	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N	Azobenzenes	163.5622245
Prontosil|C07573	312.0536958	-1	[M+Na-2H]-	ABBQGOCHXSPKHJ-UHFFFAOYSA-N	C12H13N5O2S	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N	Azobenzenes	163.3775354
Prontosil|C07573	336.0771958	-1	[M+HCOO]-	ABBQGOCHXSPKHJ-UHFFFAOYSA-N	C12H13N5O2S	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N	Azobenzenes	163.2867987
Tartrazine|C07574	532.9431028	-1	[M-H]-	UJMBCXLDXJUMFB-UHFFFAOYSA-K	C16H9N4Na3O9S2	C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]	NA	184.8505399
Tartrazine|C07574	554.9251028	-1	[M+Na-2H]-	UJMBCXLDXJUMFB-UHFFFAOYSA-K	C16H9N4Na3O9S2	C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]	NA	185.0339267
Tartrazine|C07574	578.9486028	-1	[M+HCOO]-	UJMBCXLDXJUMFB-UHFFFAOYSA-K	C16H9N4Na3O9S2	C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]	NA	185.3742779
Phencyclidine|C07575	242.1914	-1	[M-H]-	JTJMJGYZQZDUJJ-UHFFFAOYSA-N	C17H25N	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3	Aralkylamines	166.9174364
Phencyclidine|C07575	264.1734	-1	[M+Na-2H]-	JTJMJGYZQZDUJJ-UHFFFAOYSA-N	C17H25N	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3	Aralkylamines	167.0335914
Phencyclidine|C07575	288.1969	-1	[M+HCOO]-	JTJMJGYZQZDUJJ-UHFFFAOYSA-N	C17H25N	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3	Aralkylamines	167.2798505
Psilocybin|C07576	283.0852938	-1	[M-H]-	QVDSEJDULKLHCG-UHFFFAOYSA-N	C12H17N2O4P	CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O	Tryptamines and derivatives	163.6816064
Psilocybin|C07576	305.0672938	-1	[M+Na-2H]-	QVDSEJDULKLHCG-UHFFFAOYSA-N	C12H17N2O4P	CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O	Tryptamines and derivatives	163.7505452
Psilocybin|C07576	329.0907938	-1	[M+HCOO]-	QVDSEJDULKLHCG-UHFFFAOYSA-N	C12H17N2O4P	CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O	Tryptamines and derivatives	163.9418264
3,4-Methylenedioxymethamphetamine|C07577	192.1029788	-1	[M-H]-	SHXWCVYOXRDMCX-UHFFFAOYSA-N	C11H15NO2	CC(CC1=CC2=C(C=C1)OCO2)NC	Benzodioxoles	147.1977521
3,4-Methylenedioxymethamphetamine|C07577	214.0849788	-1	[M+Na-2H]-	SHXWCVYOXRDMCX-UHFFFAOYSA-N	C11H15NO2	CC(CC1=CC2=C(C=C1)OCO2)NC	Benzodioxoles	147.6963936
3,4-Methylenedioxymethamphetamine|C07577	238.1084788	-1	[M+HCOO]-	SHXWCVYOXRDMCX-UHFFFAOYSA-N	C11H15NO2	CC(CC1=CC2=C(C=C1)OCO2)NC	Benzodioxoles	148.3357049
Cannabidiol|C07578	313.2172804	-1	[M-H]-	QHMBSVQNZZTUGM-ZENAZSQFSA-N	C21H30O2	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@H]2C(=C)C)C)O	Aromatic monoterpenoids	186.4236148
Cannabidiol|C07578	335.1992804	-1	[M+Na-2H]-	QHMBSVQNZZTUGM-ZENAZSQFSA-N	C21H30O2	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@H]2C(=C)C)C)O	Aromatic monoterpenoids	187.0700626
Cannabidiol|C07578	359.2227804	-1	[M+HCOO]-	QHMBSVQNZZTUGM-ZENAZSQFSA-N	C21H30O2	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@H]2C(=C)C)C)O	Aromatic monoterpenoids	187.9266916
Cannabinol|C07580	309.1859803	-1	[M-H]-	VBGLYOIFKLUMQG-UHFFFAOYSA-N	C21H26O2	CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C	Dibenzopyrans	186.2684373
Cannabinol|C07580	331.1679803	-1	[M+Na-2H]-	VBGLYOIFKLUMQG-UHFFFAOYSA-N	C21H26O2	CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C	Dibenzopyrans	186.4869614
Cannabinol|C07580	355.1914803	-1	[M+HCOO]-	VBGLYOIFKLUMQG-UHFFFAOYSA-N	C21H26O2	CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C	Dibenzopyrans	186.8747046
Pteridine|C07581	131.0362962	-1	[M-H]-	CPNGPNLZQNNVQM-UHFFFAOYSA-N	C6H4N4	C1=CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	123.3032916
Pteridine|C07581	153.0182962	-1	[M+Na-2H]-	CPNGPNLZQNNVQM-UHFFFAOYSA-N	C6H4N4	C1=CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	124.4994915
Pteridine|C07581	177.0417962	-1	[M+HCOO]-	CPNGPNLZQNNVQM-UHFFFAOYSA-N	C6H4N4	C1=CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	125.8618657
Pteroic acid|C07582	311.0897883	-1	[M-H]-	JOAQINSXLLMRCV-UHFFFAOYSA-N	C14H12N6O3	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N	Pterins and derivatives	172.3130263
Pteroic acid|C07582	333.0717883	-1	[M+Na-2H]-	JOAQINSXLLMRCV-UHFFFAOYSA-N	C14H12N6O3	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N	Pterins and derivatives	171.8097383
Pteroic acid|C07582	357.0952883	-1	[M+HCOO]-	JOAQINSXLLMRCV-UHFFFAOYSA-N	C14H12N6O3	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N	Pterins and derivatives	171.3829626
Phenindione|C07584	221.0607796	-1	[M-H]-	NFBAXHOPROOJAW-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O	Indanediones	152.5508447
Phenindione|C07584	243.0427796	-1	[M+Na-2H]-	NFBAXHOPROOJAW-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O	Indanediones	151.8901525
Phenindione|C07584	267.0662796	-1	[M+HCOO]-	NFBAXHOPROOJAW-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O	Indanediones	151.2742197
N-Acetylisoniazid|C07585	178.0621766	-1	[M-H]-	CVBGNAKQQUWBQV-UHFFFAOYSA-N	C8H9N3O2	CC(=O)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	138.0591715
N-Acetylisoniazid|C07585	200.0441766	-1	[M+Na-2H]-	CVBGNAKQQUWBQV-UHFFFAOYSA-N	C8H9N3O2	CC(=O)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	138.9125366
N-Acetylisoniazid|C07585	224.0676766	-1	[M+HCOO]-	CVBGNAKQQUWBQV-UHFFFAOYSA-N	C8H9N3O2	CC(=O)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	139.9236363
Fenofibrate|C07586	359.105537	-1	[M-H]-	YMTINGFKWWXKFG-UHFFFAOYSA-N	C20H21ClO4	CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl	Benzophenones	186.8657973
Fenofibrate|C07586	381.087537	-1	[M+Na-2H]-	YMTINGFKWWXKFG-UHFFFAOYSA-N	C20H21ClO4	CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl	Benzophenones	186.832176
Fenofibrate|C07586	405.111037	-1	[M+HCOO]-	YMTINGFKWWXKFG-UHFFFAOYSA-N	C20H21ClO4	CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl	Benzophenones	186.941518
Sodium salicylate|C07587	159.0063383	-1	[M-H]-	ABBQHOQBGMUPJH-UHFFFAOYSA-M	C7H5NaO3	C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]	NA	123.750023
Sodium salicylate|C07587	180.9883383	-1	[M+Na-2H]-	ABBQHOQBGMUPJH-UHFFFAOYSA-M	C7H5NaO3	C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]	NA	125.3921996
Sodium salicylate|C07587	205.0118383	-1	[M+HCOO]-	ABBQHOQBGMUPJH-UHFFFAOYSA-M	C7H5NaO3	C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]	NA	127.2462874
Salicyluric acid|C07588	194.0458578	-1	[M-H]-	ONJSZLXSECQROL-UHFFFAOYSA-N	C9H9NO4	C1=CC=C(C(=C1)C(=O)NCC(=O)O)O	Hippuric acids	140.3214675
Salicyluric acid|C07588	216.0278578	-1	[M+Na-2H]-	ONJSZLXSECQROL-UHFFFAOYSA-N	C9H9NO4	C1=CC=C(C(=C1)C(=O)NCC(=O)O)O	Hippuric acids	140.9342827
Salicyluric acid|C07588	240.0513578	-1	[M+HCOO]-	ONJSZLXSECQROL-UHFFFAOYSA-N	C9H9NO4	C1=CC=C(C(=C1)C(=O)NCC(=O)O)O	Hippuric acids	141.68623
Celecoxib|C07589	380.0685825	-1	[M-H]-	RZEKVGVHFLEQIL-UHFFFAOYSA-N	C17H14F3N3O2S	CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F	Phenylpyrazoles	178.3982843
Celecoxib|C07589	402.0505825	-1	[M+Na-2H]-	RZEKVGVHFLEQIL-UHFFFAOYSA-N	C17H14F3N3O2S	CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F	Phenylpyrazoles	177.5579277
Celecoxib|C07589	426.0740825	-1	[M+HCOO]-	RZEKVGVHFLEQIL-UHFFFAOYSA-N	C17H14F3N3O2S	CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F	Phenylpyrazoles	176.7838073
Rofecoxib|C07590	313.05398	-1	[M-H]-	RZJQGNCSTQAWON-UHFFFAOYSA-N	C17H14O4S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3	Stilbenes	172.3145559
Rofecoxib|C07590	335.03598	-1	[M+Na-2H]-	RZJQGNCSTQAWON-UHFFFAOYSA-N	C17H14O4S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3	Stilbenes	171.7961402
Rofecoxib|C07590	359.05948	-1	[M+HCOO]-	RZJQGNCSTQAWON-UHFFFAOYSA-N	C17H14O4S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3	Stilbenes	171.362713
Phenacetin|C07591	178.0873288	-1	[M-H]-	CPJSUEIXXCENMM-UHFFFAOYSA-N	C10H13NO2	CCOC1=CC=C(C=C1)NC(=O)C	Acetanilides	142.3147348
Phenacetin|C07591	200.0693288	-1	[M+Na-2H]-	CPJSUEIXXCENMM-UHFFFAOYSA-N	C10H13NO2	CCOC1=CC=C(C=C1)NC(=O)C	Acetanilides	143.3260672
Phenacetin|C07591	224.0928288	-1	[M+HCOO]-	CPJSUEIXXCENMM-UHFFFAOYSA-N	C10H13NO2	CCOC1=CC=C(C=C1)NC(=O)C	Acetanilides	144.5123004
Colchicine|C07592	398.1608877	-1	[M-H]-	IAKHMKGGTNLKSZ-INIZCTEOSA-N	C22H25NO6	CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	199.0289975
Colchicine|C07592	420.1428877	-1	[M+Na-2H]-	IAKHMKGGTNLKSZ-INIZCTEOSA-N	C22H25NO6	CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	199.4541281
Colchicine|C07592	444.1663877	-1	[M+HCOO]-	IAKHMKGGTNLKSZ-INIZCTEOSA-N	C22H25NO6	CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	200.0652452
Rotenone|C07593	393.1343386	-1	[M-H]-	JUVIOZPCNVVQFO-HBGVWJBISA-N	C23H22O6	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC	Rotenones	199.3214263
Rotenone|C07593	415.1163386	-1	[M+Na-2H]-	JUVIOZPCNVVQFO-HBGVWJBISA-N	C23H22O6	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC	Rotenones	199.223908
Rotenone|C07593	439.1398386	-1	[M+HCOO]-	JUVIOZPCNVVQFO-HBGVWJBISA-N	C23H22O6	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC	Rotenones	199.2786411
Pyrethrin I|C07594	327.196545	-1	[M-H]-	ROVGZAWFACYCSP-VUMXUWRFSA-N	C21H28O3	CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C\C=C	Pyrethrins	188.6685786
Pyrethrin I|C07594	349.178545	-1	[M+Na-2H]-	ROVGZAWFACYCSP-VUMXUWRFSA-N	C21H28O3	CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C\C=C	Pyrethrins	188.9050919
Pyrethrin I|C07594	373.202045	-1	[M+HCOO]-	ROVGZAWFACYCSP-VUMXUWRFSA-N	C21H28O3	CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C\C=C	Pyrethrins	189.3063668
HLo7|C07596	583.9297002	-1	[M-H]-	ABYVDBPOASKQRT-UHFFFAOYSA-N	C15H17I2N5O4	C\1=CN(C(=C/C1=C\[NH+]=O)/C=N\O)COC[N+]2=CC=C(C=C2)C(=O)N.[I-].[I-]	Pyridinecarboxylic acids and derivatives	209.9423894
HLo7|C07596	605.9117002	-1	[M+Na-2H]-	ABYVDBPOASKQRT-UHFFFAOYSA-N	C15H17I2N5O4	C\1=CN(C(=C/C1=C\[NH+]=O)/C=N\O)COC[N+]2=CC=C(C=C2)C(=O)N.[I-].[I-]	Pyridinecarboxylic acids and derivatives	212.082944
HLo7|C07596	629.9352002	-1	[M+HCOO]-	ABYVDBPOASKQRT-UHFFFAOYSA-N	C15H17I2N5O4	C\1=CN(C(=C/C1=C\[NH+]=O)/C=N\O)COC[N+]2=CC=C(C=C2)C(=O)N.[I-].[I-]	Pyridinecarboxylic acids and derivatives	214.5482634
Ferroxamine|C07597	615.2810004	-1	[M-H]-	RLQJSUCFBHXPHA-UHFFFAOYSA-N	C25H48FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]	NA	226.4683626
Ferroxamine|C07597	637.2630004	-1	[M+Na-2H]-	RLQJSUCFBHXPHA-UHFFFAOYSA-N	C25H48FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]	NA	230.3909989
Ferroxamine|C07597	661.2865004	-1	[M+HCOO]-	RLQJSUCFBHXPHA-UHFFFAOYSA-N	C25H48FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]	NA	234.8006959
Succimer|C07598	180.9634507	-1	[M-H]-	ACTRVOBWPAIOHC-XIXRPRMCSA-N	C4H6O4S2	[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S	Thia fatty acids	133.7333798
Succimer|C07598	202.9454507	-1	[M+Na-2H]-	ACTRVOBWPAIOHC-XIXRPRMCSA-N	C4H6O4S2	[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S	Thia fatty acids	136.0864455
Succimer|C07598	226.9689507	-1	[M+HCOO]-	ACTRVOBWPAIOHC-XIXRPRMCSA-N	C4H6O4S2	[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S	Thia fatty acids	138.7164109
Alloxanthine|C07599	151.0261254	-1	[M-H]-	HXNFUBHNUDHIGC-UHFFFAOYSA-N	C5H4N4O2	C1=C2C(=NC(=O)NC2=O)NN1	Xanthines	125.599397
Alloxanthine|C07599	173.0081254	-1	[M+Na-2H]-	HXNFUBHNUDHIGC-UHFFFAOYSA-N	C5H4N4O2	C1=C2C(=NC(=O)NC2=O)NN1	Xanthines	126.4783357
Alloxanthine|C07599	197.0316254	-1	[M+HCOO]-	HXNFUBHNUDHIGC-UHFFFAOYSA-N	C5H4N4O2	C1=C2C(=NC(=O)NC2=O)NN1	Xanthines	127.4979786
Allicin|C07600	161.010007	-1	[M-H]-	JDLKFOPOAOFWQN-UHFFFAOYSA-N	C6H10OS2	C=CCSS(=O)CC=C	Thiosulfinic acid esters	136.8300989
Allicin|C07600	182.992007	-1	[M+Na-2H]-	JDLKFOPOAOFWQN-UHFFFAOYSA-N	C6H10OS2	C=CCSS(=O)CC=C	Thiosulfinic acid esters	139.5741504
Allicin|C07600	207.015507	-1	[M+HCOO]-	JDLKFOPOAOFWQN-UHFFFAOYSA-N	C6H10OS2	C=CCSS(=O)CC=C	Thiosulfinic acid esters	142.6307894
Ginkgolide A|C07601	407.1347325	-1	[M-H]-	FPUXKXIZEIDQKW-MSAFPSTDSA-N	C20H24O9	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	197.5420573
Ginkgolide A|C07601	429.1167325	-1	[M+Na-2H]-	FPUXKXIZEIDQKW-MSAFPSTDSA-N	C20H24O9	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	197.5049238
Ginkgolide A|C07601	453.1402325	-1	[M+HCOO]-	FPUXKXIZEIDQKW-MSAFPSTDSA-N	C20H24O9	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	197.6132812
Ginkgolide B|C07602	423.1296472	-1	[M-H]-	SQOJOAFXDQDRGF-OOHPMXMZSA-N	C20H24O10	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	199.7078339
Ginkgolide B|C07602	445.1116472	-1	[M+Na-2H]-	SQOJOAFXDQDRGF-OOHPMXMZSA-N	C20H24O10	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	199.7091401
Ginkgolide B|C07602	469.1351472	-1	[M+HCOO]-	SQOJOAFXDQDRGF-OOHPMXMZSA-N	C20H24O10	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	199.8608766
Ginkgolide C|C07603	439.1245618	-1	[M-H]-	AMOGMTLMADGEOQ-WXQWCWKOSA-N	C20H24O11	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	202.2129016
Ginkgolide C|C07603	461.1065618	-1	[M+Na-2H]-	AMOGMTLMADGEOQ-WXQWCWKOSA-N	C20H24O11	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	202.2168807
Ginkgolide C|C07603	485.1300618	-1	[M+HCOO]-	AMOGMTLMADGEOQ-WXQWCWKOSA-N	C20H24O11	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	202.3730648
Ginkgolide J|C07604	423.1296472	-1	[M-H]-	LMEHVEUFNRJAAV-MHIVRBJNSA-N	C20H24O10	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	199.8614534
Ginkgolide J|C07604	445.1116472	-1	[M+Na-2H]-	LMEHVEUFNRJAAV-MHIVRBJNSA-N	C20H24O10	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	199.847879
Ginkgolide J|C07604	469.1351472	-1	[M+HCOO]-	LMEHVEUFNRJAAV-MHIVRBJNSA-N	C20H24O10	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](O4)OC(=O)C6O)O	Ginkgolides and bilobalides	199.9834478
Bilobalide|C07605	325.0928677	-1	[M-H]-	MOLPUWBMSBJXER-VXRVHOTLSA-N	C15H18O8	CC(C)(C)[C@@]1(C[C@H]2[C@@]3(C14[C@@H](OC(=O)C4O)OC3=O)CC(=O)O2)O	Ginkgolides and bilobalides	175.9950406
Bilobalide|C07605	347.0748677	-1	[M+Na-2H]-	MOLPUWBMSBJXER-VXRVHOTLSA-N	C15H18O8	CC(C)(C)[C@@]1(C[C@H]2[C@@]3(C14[C@@H](OC(=O)C4O)OC3=O)CC(=O)O2)O	Ginkgolides and bilobalides	175.6071895
Bilobalide|C07605	371.0983677	-1	[M+HCOO]-	MOLPUWBMSBJXER-VXRVHOTLSA-N	C15H18O8	CC(C)(C)[C@@]1(C[C@H]2[C@@]3(C14[C@@H](OC(=O)C4O)OC3=O)CC(=O)O2)O	Ginkgolides and bilobalides	175.3101043
Hypericin|C07606	503.0772176	-1	[M-H]-	BTXNYTINYBABQR-UHFFFAOYSA-N	C30H16O8	CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C=C(C7=C6C5=C3C8=C7C(=CC(=C8C2=O)O)O)O)O)O	Benzopyrenes	210.8810771
Hypericin|C07606	525.0592176	-1	[M+Na-2H]-	BTXNYTINYBABQR-UHFFFAOYSA-N	C30H16O8	CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C=C(C7=C6C5=C3C8=C7C(=CC(=C8C2=O)O)O)O)O)O	Benzopyrenes	210.1295338
Hypericin|C07606	549.0827176	-1	[M+HCOO]-	BTXNYTINYBABQR-UHFFFAOYSA-N	C30H16O8	CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C=C(C7=C6C5=C3C8=C7C(=CC(=C8C2=O)O)O)O)O)O	Benzopyrenes	209.4723788
Gonadotropin-releasing hormone I|C07607	1180.565726	-1	[M-H]-	XLXSAKCOAKORKW-UHFFFAOYSA-N	C55H75N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	Polypeptides	309.1324289
Gonadotropin-releasing hormone I|C07607	1202.547726	-1	[M+Na-2H]-	XLXSAKCOAKORKW-UHFFFAOYSA-N	C55H75N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	Polypeptides	314.4012162
Gonadotropin-releasing hormone I|C07607	1226.571226	-1	[M+HCOO]-	XLXSAKCOAKORKW-UHFFFAOYSA-N	C55H75N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	Polypeptides	320.095987
Hyperforin|C07608	535.3792606	-1	[M-H]-	KGSZHKRKHXOAMG-HQKKAZOISA-N	C35H52O4	CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C	Bicyclic monoterpenoids	246.8619179
Hyperforin|C07608	557.3612606	-1	[M+Na-2H]-	KGSZHKRKHXOAMG-HQKKAZOISA-N	C35H52O4	CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C	Bicyclic monoterpenoids	249.3510557
Hyperforin|C07608	581.3847606	-1	[M+HCOO]-	KGSZHKRKHXOAMG-HQKKAZOISA-N	C35H52O4	CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C	Bicyclic monoterpenoids	252.2370507
Parthenolide|C07609	247.1339447	-1	[M-H]-	KTEXNACQROZXEV-SLXBATTESA-N	C15H20O3	C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C	Germacranolides and derivatives	164.3502623
Parthenolide|C07609	269.1159447	-1	[M+Na-2H]-	KTEXNACQROZXEV-SLXBATTESA-N	C15H20O3	C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C	Germacranolides and derivatives	164.2593014
Parthenolide|C07609	293.1394447	-1	[M+HCOO]-	KTEXNACQROZXEV-SLXBATTESA-N	C15H20O3	C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C	Germacranolides and derivatives	164.2745478
Silymarin|C07610	481.1139971	-1	[M-H]-	SEBFKMXJBCUCAI-UHFFFAOYSA-N	C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	Flavonolignans	209.5331451
Silymarin|C07610	503.0959971	-1	[M+Na-2H]-	SEBFKMXJBCUCAI-UHFFFAOYSA-N	C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	Flavonolignans	210.006514
Silymarin|C07610	527.1194971	-1	[M+HCOO]-	SEBFKMXJBCUCAI-UHFFFAOYSA-N	C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	Flavonolignans	210.685124
Carbimazole|C07615	185.0389986	-1	[M-H]-	CFOYWRHIYXMDOT-UHFFFAOYSA-N	C7H10N2O2S	CCOC(=O)N1C=CN(C1=S)C	Carbonylimidazoles	137.8187545
Carbimazole|C07615	207.0209986	-1	[M+Na-2H]-	CFOYWRHIYXMDOT-UHFFFAOYSA-N	C7H10N2O2S	CCOC(=O)N1C=CN(C1=S)C	Carbonylimidazoles	139.1312238
Carbimazole|C07615	231.0444986	-1	[M+HCOO]-	CFOYWRHIYXMDOT-UHFFFAOYSA-N	C7H10N2O2S	CCOC(=O)N1C=CN(C1=S)C	Carbonylimidazoles	140.6349909
Amphenone B|C07616	253.1346133	-1	[M-H]-	MKBVGNJXUNEBAL-UHFFFAOYSA-N	C16H18N2O	CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N	Diphenylmethanes	165.0501398
Amphenone B|C07616	275.1166133	-1	[M+Na-2H]-	MKBVGNJXUNEBAL-UHFFFAOYSA-N	C16H18N2O	CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N	Diphenylmethanes	165.082782
Amphenone B|C07616	299.1401133	-1	[M+HCOO]-	MKBVGNJXUNEBAL-UHFFFAOYSA-N	C16H18N2O	CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N	Diphenylmethanes	165.239024
Aminoglutethimide|C07617	231.1138779	-1	[M-H]-	ROBVIMPUHSLWNV-UHFFFAOYSA-N	C13H16N2O2	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	Aniline and substituted anilines	157.35478
Aminoglutethimide|C07617	253.0958779	-1	[M+Na-2H]-	ROBVIMPUHSLWNV-UHFFFAOYSA-N	C13H16N2O2	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	Aniline and substituted anilines	157.491893
Aminoglutethimide|C07617	277.1193779	-1	[M+HCOO]-	ROBVIMPUHSLWNV-UHFFFAOYSA-N	C13H16N2O2	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	Aniline and substituted anilines	157.751105
Mestranol|C07618	309.1859803	-1	[M-H]-	IMSSROKUHAOUJS-MJCUULBUSA-N	C21H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC	Estrane steroids	185.554964
Mestranol|C07618	331.1679803	-1	[M+Na-2H]-	IMSSROKUHAOUJS-MJCUULBUSA-N	C21H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC	Estrane steroids	185.5080369
Mestranol|C07618	355.1914803	-1	[M+HCOO]-	IMSSROKUHAOUJS-MJCUULBUSA-N	C21H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC	Estrane steroids	185.6021202
Quinestrol|C07619	363.2329305	-1	[M-H]-	PWZUUYSISTUNDW-VAFBSOEGSA-N	C25H32O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5	Estrane steroids	194.5031951
Quinestrol|C07619	385.2149305	-1	[M+Na-2H]-	PWZUUYSISTUNDW-VAFBSOEGSA-N	C25H32O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5	Estrane steroids	194.9529092
Quinestrol|C07619	409.2384305	-1	[M+HCOO]-	PWZUUYSISTUNDW-VAFBSOEGSA-N	C25H32O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5	Estrane steroids	195.6017079
Diethylstilbestrol|C07620	267.13903	-1	[M-H]-	RGLYKWWBQGJZGM-ISLYRVAYSA-N	C18H20O2	CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	169.9799323
Diethylstilbestrol|C07620	289.12103	-1	[M+Na-2H]-	RGLYKWWBQGJZGM-ISLYRVAYSA-N	C18H20O2	CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	169.8036533
Diethylstilbestrol|C07620	313.14453	-1	[M+HCOO]-	RGLYKWWBQGJZGM-ISLYRVAYSA-N	C18H20O2	CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	169.7396713
Methallenestril|C07621	285.1495947	-1	[M-H]-	KHLJKRBMZVNZOC-UHFFFAOYSA-N	C18H22O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O	Naphthalenes	175.237368
Methallenestril|C07621	307.1315947	-1	[M+Na-2H]-	KHLJKRBMZVNZOC-UHFFFAOYSA-N	C18H22O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O	Naphthalenes	175.3326935
Methallenestril|C07621	331.1550947	-1	[M+HCOO]-	KHLJKRBMZVNZOC-UHFFFAOYSA-N	C18H22O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O	Naphthalenes	175.5678049
Voriconazole|C07622	348.1077448	-1	[M-H]-	BCEHBSKCWLPMDN-MGPLVRAMSA-N	C16H14F3N5O	C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	Phenylpropanes	178.7436403
Voriconazole|C07622	370.0897448	-1	[M+Na-2H]-	BCEHBSKCWLPMDN-MGPLVRAMSA-N	C16H14F3N5O	C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	Phenylpropanes	178.3124403
Voriconazole|C07622	394.1132448	-1	[M+HCOO]-	BCEHBSKCWLPMDN-MGPLVRAMSA-N	C16H14F3N5O	C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	Phenylpropanes	177.9774479
Abacavir|C07624	285.1469093	-1	[M-H]-	MCGSCOLBFJQGHM-SCZZXKLOSA-N	C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N	1,3-substituted cyclopentyl purine nucleosides	169.0781278
Abacavir|C07624	307.1289093	-1	[M+Na-2H]-	MCGSCOLBFJQGHM-SCZZXKLOSA-N	C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N	1,3-substituted cyclopentyl purine nucleosides	168.6005601
Abacavir|C07624	331.1524093	-1	[M+HCOO]-	MCGSCOLBFJQGHM-SCZZXKLOSA-N	C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N	1,3-substituted cyclopentyl purine nucleosides	168.196181
Chloroquine|C07625	318.1742257	-1	[M-H]-	WHTVZRBIWZFKQO-UHFFFAOYSA-N	C18H26ClN3	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	4-aminoquinolines	180.9229232
Chloroquine|C07625	340.1562257	-1	[M+Na-2H]-	WHTVZRBIWZFKQO-UHFFFAOYSA-N	C18H26ClN3	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	4-aminoquinolines	181.3840555
Chloroquine|C07625	364.1797257	-1	[M+HCOO]-	WHTVZRBIWZFKQO-UHFFFAOYSA-N	C18H26ClN3	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	4-aminoquinolines	182.0227108
Amodiaquine|C07626	354.1378402	-1	[M-H]-	OVCDSSHSILBFBN-UHFFFAOYSA-N	C20H22ClN3O	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	4-aminoquinolines	186.2823845
Amodiaquine|C07626	376.1198402	-1	[M+Na-2H]-	OVCDSSHSILBFBN-UHFFFAOYSA-N	C20H22ClN3O	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	4-aminoquinolines	185.8580153
Amodiaquine|C07626	400.1433402	-1	[M+HCOO]-	OVCDSSHSILBFBN-UHFFFAOYSA-N	C20H22ClN3O	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	4-aminoquinolines	185.5355203
Primaquine|C07627	258.1611625	-1	[M-H]-	INDBQLZJXZLFIT-UHFFFAOYSA-N	C15H21N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	Aminoquinolines and derivatives	166.2073348
Primaquine|C07627	280.1431625	-1	[M+Na-2H]-	INDBQLZJXZLFIT-UHFFFAOYSA-N	C15H21N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	Aminoquinolines and derivatives	166.4626114
Primaquine|C07627	304.1666625	-1	[M+HCOO]-	INDBQLZJXZLFIT-UHFFFAOYSA-N	C15H21N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	Aminoquinolines and derivatives	166.8599425
Dimethisterone|C07628	339.2329305	-1	[M-H]-	LVHOURKCKUYIGK-RGUJTQARSA-N	C23H32O2	CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O	Androgens and derivatives	193.759507
Dimethisterone|C07628	361.2149305	-1	[M+Na-2H]-	LVHOURKCKUYIGK-RGUJTQARSA-N	C23H32O2	CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O	Androgens and derivatives	194.3055447
Dimethisterone|C07628	385.2384305	-1	[M+HCOO]-	LVHOURKCKUYIGK-RGUJTQARSA-N	C23H32O2	CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O	Androgens and derivatives	195.0565317
Desogestrel|C07629	309.2223658	-1	[M-H]-	RPLCPCMSCLEKRS-BPIQYHPVSA-N	C22H30O	CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34	Estrane steroids	186.7171813
Desogestrel|C07629	331.2043658	-1	[M+Na-2H]-	RPLCPCMSCLEKRS-BPIQYHPVSA-N	C22H30O	CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34	Estrane steroids	186.8476891
Desogestrel|C07629	355.2278658	-1	[M+HCOO]-	RPLCPCMSCLEKRS-BPIQYHPVSA-N	C22H30O	CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34	Estrane steroids	187.1357032
Sulfadoxine|C07630	309.066276	-1	[M-H]-	PJSFRIWCGOHTNF-UHFFFAOYSA-N	C12H14N4O4S	COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	167.2058015
Sulfadoxine|C07630	331.048276	-1	[M+Na-2H]-	PJSFRIWCGOHTNF-UHFFFAOYSA-N	C12H14N4O4S	COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	167.1524327
Sulfadoxine|C07630	355.071776	-1	[M+HCOO]-	PJSFRIWCGOHTNF-UHFFFAOYSA-N	C12H14N4O4S	COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	167.2083029
Proguanil|C07631	252.1021233	-1	[M-H]-	SSOLNOMRVKKSON-UHFFFAOYSA-N	C11H16ClN5	CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl	1-arylbiguanides	158.7415656
Proguanil|C07631	274.0841233	-1	[M+Na-2H]-	SSOLNOMRVKKSON-UHFFFAOYSA-N	C11H16ClN5	CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl	1-arylbiguanides	159.3522313
Proguanil|C07631	298.1076233	-1	[M+HCOO]-	SSOLNOMRVKKSON-UHFFFAOYSA-N	C11H16ClN5	CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl	1-arylbiguanides	160.1218614
Mefloquine|C07633	377.1093826	-1	[M-H]-	XEEQGYMUWCZPDN-DOMZBBRYSA-N	C17H16F6N2O	C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	4-quinolinemethanols	182.5239196
Mefloquine|C07633	399.0913826	-1	[M+Na-2H]-	XEEQGYMUWCZPDN-DOMZBBRYSA-N	C17H16F6N2O	C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	4-quinolinemethanols	182.2327214
Mefloquine|C07633	423.1148826	-1	[M+HCOO]-	XEEQGYMUWCZPDN-DOMZBBRYSA-N	C17H16F6N2O	C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	4-quinolinemethanols	182.0592282
Halofantrine|C07634	498.1583548	-1	[M-H]-	FOHHNHSLJDZUGQ-UHFFFAOYSA-N	C26H30Cl2F3NO	CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O	Phenanthrenes and derivatives	211.448641
Halofantrine|C07634	520.1403548	-1	[M+Na-2H]-	FOHHNHSLJDZUGQ-UHFFFAOYSA-N	C26H30Cl2F3NO	CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O	Phenanthrenes and derivatives	212.4954767
Halofantrine|C07634	544.1638548	-1	[M+HCOO]-	FOHHNHSLJDZUGQ-UHFFFAOYSA-N	C26H30Cl2F3NO	CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O	Phenanthrenes and derivatives	213.7955945
Iodoquinol|C07636	395.8387598	-1	[M-H]-	UXZFQZANDVDGMM-UHFFFAOYSA-N	C9H5I2NO	C1=CC2=C(C(=C(C=C2I)I)O)N=C1	Haloquinolines	152.5261568
Iodoquinol|C07636	417.8207598	-1	[M+Na-2H]-	UXZFQZANDVDGMM-UHFFFAOYSA-N	C9H5I2NO	C1=CC2=C(C(=C(C=C2I)I)O)N=C1	Haloquinolines	153.7336222
Iodoquinol|C07636	441.8442598	-1	[M+HCOO]-	UXZFQZANDVDGMM-UHFFFAOYSA-N	C9H5I2NO	C1=CC2=C(C(=C(C=C2I)I)O)N=C1	Haloquinolines	155.1504903
Diloxanide furoate|C07637	325.9992133	-1	[M-H]-	BDYYDXJSHYEDGB-UHFFFAOYSA-N	C14H11Cl2NO4	CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl	Phenol esters	168.1137879
Diloxanide furoate|C07637	347.9812133	-1	[M+Na-2H]-	BDYYDXJSHYEDGB-UHFFFAOYSA-N	C14H11Cl2NO4	CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl	Phenol esters	167.8157709
Diloxanide furoate|C07637	372.0047133	-1	[M+HCOO]-	BDYYDXJSHYEDGB-UHFFFAOYSA-N	C14H11Cl2NO4	CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl	Phenol esters	167.6090106
Sodium stibogluconate|C07638	907.9347709	-1	[M-H]-	JLLZQBOUMSOGQY-UZVLBLASSA-N	C12H38Na3O26Sb2	C([C@H]([C@@H]1[C@@H]([C@@H](O[Sb](=O)(O1)O[Sb]2(=O)O[C@@H]([C@@H]([C@@H](O2)C(=O)O)O)[C@@H](CO)O)C(=O)O)O)O)O.O.O.O.O.O.O.O.O.O.[Na].[Na].[Na]	NA	318.1258308
Sodium stibogluconate|C07638	929.9167709	-1	[M+Na-2H]-	JLLZQBOUMSOGQY-UZVLBLASSA-N	C12H38Na3O26Sb2	C([C@H]([C@@H]1[C@@H]([C@@H](O[Sb](=O)(O1)O[Sb]2(=O)O[C@@H]([C@@H]([C@@H](O2)C(=O)O)O)[C@@H](CO)O)C(=O)O)O)O)O.O.O.O.O.O.O.O.O.O.[Na].[Na].[Na]	NA	323.3363094
Sodium stibogluconate|C07638	953.9402709	-1	[M+HCOO]-	JLLZQBOUMSOGQY-UZVLBLASSA-N	C12H38Na3O26Sb2	C([C@H]([C@@H]1[C@@H]([C@@H](O[Sb](=O)(O1)O[Sb]2(=O)O[C@@H]([C@@H]([C@@H](O2)C(=O)O)O)[C@@H](CO)O)C(=O)O)O)O)O.O.O.O.O.O.O.O.O.O.[Na].[Na].[Na]	NA	329.0743614
3,3',5'-Triiodo-L-thyronine|C07639	649.782752	-1	[M-H]-	HZCBWYNLGPIQRK-LBPRGKRZSA-N	C15H12I3NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I	Phenylalanine and derivatives	197.6654306
3,3',5'-Triiodo-L-thyronine|C07639	671.764752	-1	[M+Na-2H]-	HZCBWYNLGPIQRK-LBPRGKRZSA-N	C15H12I3NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I	Phenylalanine and derivatives	199.3605464
3,3',5'-Triiodo-L-thyronine|C07639	695.788252	-1	[M+HCOO]-	HZCBWYNLGPIQRK-LBPRGKRZSA-N	C15H12I3NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I	Phenylalanine and derivatives	201.3409264
Semustine|C07640	246.1014546	-1	[M-H]-	FVLVBPDQNARYJU-UHFFFAOYSA-N	C10H18ClN3O2	CC1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	156.7863044
Semustine|C07640	268.0834546	-1	[M+Na-2H]-	FVLVBPDQNARYJU-UHFFFAOYSA-N	C10H18ClN3O2	CC1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	157.5685047
Semustine|C07640	292.1069546	-1	[M+HCOO]-	FVLVBPDQNARYJU-UHFFFAOYSA-N	C10H18ClN3O2	CC1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	158.5260091
Thiotepa|C07641	188.0416551	-1	[M-H]-	FOCVUCIESVLUNU-UHFFFAOYSA-N	C6H12N3PS	C1CN1P(=S)(N2CC2)N3CC3	Organic thiophosphoric acids and derivatives	136.6976618
Thiotepa|C07641	210.0236551	-1	[M+Na-2H]-	FOCVUCIESVLUNU-UHFFFAOYSA-N	C6H12N3PS	C1CN1P(=S)(N2CC2)N3CC3	Organic thiophosphoric acids and derivatives	137.462639
Thiotepa|C07641	234.0471551	-1	[M+HCOO]-	FOCVUCIESVLUNU-UHFFFAOYSA-N	C6H12N3PS	C1CN1P(=S)(N2CC2)N3CC3	Organic thiophosphoric acids and derivatives	138.3701984
Triethylenemelamine|C07642	203.1050445	-1	[M-H]-	IUCJMVBFZDHPDX-UHFFFAOYSA-N	C9H12N6	C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4	Dialkylarylamines	146.5052412
Triethylenemelamine|C07642	225.0870445	-1	[M+Na-2H]-	IUCJMVBFZDHPDX-UHFFFAOYSA-N	C9H12N6	C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4	Dialkylarylamines	146.1904511
Triethylenemelamine|C07642	249.1105445	-1	[M+HCOO]-	IUCJMVBFZDHPDX-UHFFFAOYSA-N	C9H12N6	C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4	Dialkylarylamines	145.9295769
4-Hydroxycyclophosphamide|C07643	275.0124345	-1	[M-H]-	RANONBLIHMVXAJ-UHFFFAOYSA-N	C7H15Cl2N2O3P	C1COP(=O)(NC1O)N(CCCl)CCCl	Nitrogen mustard compounds	152.1870559
4-Hydroxycyclophosphamide|C07643	296.9944345	-1	[M+Na-2H]-	RANONBLIHMVXAJ-UHFFFAOYSA-N	C7H15Cl2N2O3P	C1COP(=O)(NC1O)N(CCCl)CCCl	Nitrogen mustard compounds	153.168861
4-Hydroxycyclophosphamide|C07643	321.0179345	-1	[M+HCOO]-	RANONBLIHMVXAJ-UHFFFAOYSA-N	C7H15Cl2N2O3P	C1COP(=O)(NC1O)N(CCCl)CCCl	Nitrogen mustard compounds	154.3331441
4-Ketocyclophosphamide|C07644	272.9967844	-1	[M-H]-	VBMZHOCORXMDJU-UHFFFAOYSA-N	C7H13Cl2N2O3P	C1COP(=O)(NC1=O)N(CCCl)CCCl	Nitrogen mustard compounds	151.183584
4-Ketocyclophosphamide|C07644	294.9787844	-1	[M+Na-2H]-	VBMZHOCORXMDJU-UHFFFAOYSA-N	C7H13Cl2N2O3P	C1COP(=O)(NC1=O)N(CCCl)CCCl	Nitrogen mustard compounds	152.0879031
4-Ketocyclophosphamide|C07644	319.0022844	-1	[M+HCOO]-	VBMZHOCORXMDJU-UHFFFAOYSA-N	C7H13Cl2N2O3P	C1COP(=O)(NC1=O)N(CCCl)CCCl	Nitrogen mustard compounds	153.1661263
Aldophosphamide|C07645	275.0124345	-1	[M-H]-	QMGUSPDJTPDFSF-UHFFFAOYSA-N	C7H15Cl2N2O3P	C(COP(=O)(N)N(CCCl)CCCl)C=O	Nitrogen mustard compounds	154.2029001
Aldophosphamide|C07645	296.9944345	-1	[M+Na-2H]-	QMGUSPDJTPDFSF-UHFFFAOYSA-N	C7H15Cl2N2O3P	C(COP(=O)(N)N(CCCl)CCCl)C=O	Nitrogen mustard compounds	155.5435358
Aldophosphamide|C07645	321.0179345	-1	[M+HCOO]-	QMGUSPDJTPDFSF-UHFFFAOYSA-N	C7H15Cl2N2O3P	C(COP(=O)(N)N(CCCl)CCCl)C=O	Nitrogen mustard compounds	157.1000296
Carboxyphosphamide|C07646	291.0073491	-1	[M-H]-	QLAKAJLYYGOZQL-UHFFFAOYSA-N	C7H15Cl2N2O4P	C(COP(=O)(N)N(CCCl)CCCl)C(=O)O	Nitrogen mustard compounds	156.1525084
Carboxyphosphamide|C07646	312.9893491	-1	[M+Na-2H]-	QLAKAJLYYGOZQL-UHFFFAOYSA-N	C7H15Cl2N2O4P	C(COP(=O)(N)N(CCCl)CCCl)C(=O)O	Nitrogen mustard compounds	157.3300327
Carboxyphosphamide|C07646	337.0128491	-1	[M+HCOO]-	QLAKAJLYYGOZQL-UHFFFAOYSA-N	C7H15Cl2N2O4P	C(COP(=O)(N)N(CCCl)CCCl)C(=O)O	Nitrogen mustard compounds	158.7119139
Phosphoramide mustard|C07647	218.9862197	-1	[M-H]-	RJXQSIKBGKVNRT-UHFFFAOYSA-N	C4H11Cl2N2O2P	C(CCl)N(CCCl)P(=O)(N)O	Nitrogen mustard compounds	141.8245765
Phosphoramide mustard|C07647	240.9682197	-1	[M+Na-2H]-	RJXQSIKBGKVNRT-UHFFFAOYSA-N	C4H11Cl2N2O2P	C(CCl)N(CCCl)P(=O)(N)O	Nitrogen mustard compounds	144.0482187
Phosphoramide mustard|C07647	264.9917197	-1	[M+HCOO]-	RJXQSIKBGKVNRT-UHFFFAOYSA-N	C4H11Cl2N2O2P	C(CCl)N(CCCl)P(=O)(N)O	Nitrogen mustard compounds	146.5432121
Thioguanine|C07648	166.0192662	-1	[M-H]-	WYWHKKSPHMUBEB-UHFFFAOYSA-N	C5H5N5S	C1=NC2=C(N1)C(=S)N=C(N2)N	Purinethiones	129.2419376
Thioguanine|C07648	188.0012662	-1	[M+Na-2H]-	WYWHKKSPHMUBEB-UHFFFAOYSA-N	C5H5N5S	C1=NC2=C(N1)C(=S)N=C(N2)N	Purinethiones	130.248588
Thioguanine|C07648	212.0247662	-1	[M+HCOO]-	WYWHKKSPHMUBEB-UHFFFAOYSA-N	C5H5N5S	C1=NC2=C(N1)C(=S)N=C(N2)N	Purinethiones	131.4111027
5-FU|C07649	129.0105556	-1	[M-H]-	GHASVSINZRGABV-UHFFFAOYSA-N	C4H3FN2O2	C1=C(C(=O)NC(=O)N1)F	Halopyrimidines	120.0033684
5-FU|C07649	150.9925556	-1	[M+Na-2H]-	GHASVSINZRGABV-UHFFFAOYSA-N	C4H3FN2O2	C1=C(C(=O)NC(=O)N1)F	Halopyrimidines	122.0399371
5-FU|C07649	175.0160556	-1	[M+HCOO]-	GHASVSINZRGABV-UHFFFAOYSA-N	C4H3FN2O2	C1=C(C(=O)NC(=O)N1)F	Halopyrimidines	124.3134678
Gemcitabine|C07650	262.0644624	-1	[M-H]-	SDUQYLNIPVEERB-QPPQHZFASA-N	C9H11F2N3O4	C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F	Pyrimidine 2'-deoxyribonucleosides	153.7087704
Gemcitabine|C07650	284.0464624	-1	[M+Na-2H]-	SDUQYLNIPVEERB-QPPQHZFASA-N	C9H11F2N3O4	C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F	Pyrimidine 2'-deoxyribonucleosides	153.5772056
Gemcitabine|C07650	308.0699624	-1	[M+HCOO]-	SDUQYLNIPVEERB-QPPQHZFASA-N	C9H11F2N3O4	C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F	Pyrimidine 2'-deoxyribonucleosides	153.5354402
WR 1065|C07651	133.0804696	-1	[M-H]-	YHPLKWQJMAYFCN-UHFFFAOYSA-N	C5H14N2S	C(CN)CNCCS	Dialkylamines	135.5543186
WR 1065|C07651	155.0624696	-1	[M+Na-2H]-	YHPLKWQJMAYFCN-UHFFFAOYSA-N	C5H14N2S	C(CN)CNCCS	Dialkylamines	139.0145979
WR 1065|C07651	179.0859696	-1	[M+HCOO]-	YHPLKWQJMAYFCN-UHFFFAOYSA-N	C5H14N2S	C(CN)CNCCS	Dialkylamines	142.8504329
Mifepristone|C07652	428.2594796	-1	[M-H]-	VKHAHZOOUSRJNA-GCNJZUOMSA-N	C29H35NO2	CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O	Oxosteroids	212.7730306
Mifepristone|C07652	450.2414796	-1	[M+Na-2H]-	VKHAHZOOUSRJNA-GCNJZUOMSA-N	C29H35NO2	CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O	Oxosteroids	213.5471422
Mifepristone|C07652	474.2649796	-1	[M+HCOO]-	VKHAHZOOUSRJNA-GCNJZUOMSA-N	C29H35NO2	CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O	Oxosteroids	214.5569773
Flutamide|C07653	275.064877	-1	[M-H]-	MKXKFYHWDHIYRV-UHFFFAOYSA-N	C11H11F3N2O3	CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	Trifluoromethylbenzenes	155.6397778
Flutamide|C07653	297.046877	-1	[M+Na-2H]-	MKXKFYHWDHIYRV-UHFFFAOYSA-N	C11H11F3N2O3	CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	Trifluoromethylbenzenes	155.353229
Flutamide|C07653	321.070377	-1	[M+HCOO]-	MKXKFYHWDHIYRV-UHFFFAOYSA-N	C11H11F3N2O3	CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	Trifluoromethylbenzenes	155.1445569
Methacycline|C07654	441.1303158	-1	[M-H]-	XIYOPDCBBDCGOE-IWVLMIASSA-N	C22H22N2O8	CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O	Tetracyclines	203.863968
Methacycline|C07654	463.1123158	-1	[M+Na-2H]-	XIYOPDCBBDCGOE-IWVLMIASSA-N	C22H22N2O8	CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O	Tetracyclines	204.2384614
Methacycline|C07654	487.1358158	-1	[M+HCOO]-	XIYOPDCBBDCGOE-IWVLMIASSA-N	C22H22N2O8	CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O	Tetracyclines	204.8032475
Streptobiosamine|C07655	336.1299815	-1	[M-H]-	UNTJYOFZBHSHIU-HXYRURAXSA-N	C13H23NO9	C[C@@H]([C@](C=O)([C@H](C=O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC)O)O	Aminoglycosides	176.1689081
Streptobiosamine|C07655	358.1119815	-1	[M+Na-2H]-	UNTJYOFZBHSHIU-HXYRURAXSA-N	C13H23NO9	C[C@@H]([C@](C=O)([C@H](C=O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC)O)O	Aminoglycosides	176.1434208
Streptobiosamine|C07655	382.1354815	-1	[M+HCOO]-	UNTJYOFZBHSHIU-HXYRURAXSA-N	C13H23NO9	C[C@@H]([C@](C=O)([C@H](C=O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC)O)O	Aminoglycosides	176.2424103
Gentamicin C1|C07656	476.3089491	-1	[M-H]-	CEAZRRDELHUEMR-CAMVTXANSA-N	C21H43N5O7	C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC	Aminocyclitol glycosides	218.3847665
Gentamicin C1|C07656	498.2909491	-1	[M+Na-2H]-	CEAZRRDELHUEMR-CAMVTXANSA-N	C21H43N5O7	C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC	Aminocyclitol glycosides	219.2868001
Gentamicin C1|C07656	522.3144491	-1	[M+HCOO]-	CEAZRRDELHUEMR-CAMVTXANSA-N	C21H43N5O7	C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC	Aminocyclitol glycosides	220.4333772
Netilmicin|C07657	474.293299	-1	[M-H]-	CIDUJQMULVCIBT-MQDUPKMGSA-N	C21H41N5O7	CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N	Aminocyclitol glycosides	213.8475841
Netilmicin|C07657	496.275299	-1	[M+Na-2H]-	CIDUJQMULVCIBT-MQDUPKMGSA-N	C21H41N5O7	CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N	Aminocyclitol glycosides	214.8828425
Netilmicin|C07657	520.298799	-1	[M+HCOO]-	CIDUJQMULVCIBT-MQDUPKMGSA-N	C21H41N5O7	CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N	Aminocyclitol glycosides	216.1692351
Sulfadiazine|C07658	249.0451466	-1	[M-H]-	SEEPANYCNGTZFQ-UHFFFAOYSA-N	C10H10N4O2S	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	152.6938605
Sulfadiazine|C07658	271.0271466	-1	[M+Na-2H]-	SEEPANYCNGTZFQ-UHFFFAOYSA-N	C10H10N4O2S	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	152.6729511
Sulfadiazine|C07658	295.0506466	-1	[M+HCOO]-	SEEPANYCNGTZFQ-UHFFFAOYSA-N	C10H10N4O2S	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	152.7472597
Sulfathalidine|C07659	402.0223626	-1	[M-H]-	PBMSWVPMRUJMPE-UHFFFAOYSA-N	C17H13N3O5S2	C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O	Benzanilides	181.6143842
Sulfathalidine|C07659	424.0043626	-1	[M+Na-2H]-	PBMSWVPMRUJMPE-UHFFFAOYSA-N	C17H13N3O5S2	C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O	Benzanilides	181.313504
Sulfathalidine|C07659	448.0278626	-1	[M+HCOO]-	PBMSWVPMRUJMPE-UHFFFAOYSA-N	C17H13N3O5S2	C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O	Benzanilides	181.120604
Gatifloxacin|C07661	374.1521346	-1	[M-H]-	XUBOMFCQGDBHNK-UHFFFAOYSA-N	C19H22FN3O4	CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	Quinoline carboxylic acids	188.1065194
Gatifloxacin|C07661	396.1341346	-1	[M+Na-2H]-	XUBOMFCQGDBHNK-UHFFFAOYSA-N	C19H22FN3O4	CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	Quinoline carboxylic acids	188.0598688
Gatifloxacin|C07661	420.1576346	-1	[M+HCOO]-	XUBOMFCQGDBHNK-UHFFFAOYSA-N	C19H22FN3O4	CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	Quinoline carboxylic acids	188.1500604
Sparfloxacin|C07662	391.1586972	-1	[M-H]-	DZZWHBIBMUVIIW-DTORHVGOSA-N	C19H22F2N4O3	C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F	Quinoline carboxylic acids	189.6902358
Sparfloxacin|C07662	413.1406972	-1	[M+Na-2H]-	DZZWHBIBMUVIIW-DTORHVGOSA-N	C19H22F2N4O3	C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F	Quinoline carboxylic acids	189.7143471
Sparfloxacin|C07662	437.1641972	-1	[M+HCOO]-	DZZWHBIBMUVIIW-DTORHVGOSA-N	C19H22F2N4O3	C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F	Quinoline carboxylic acids	189.8834698
Moxifloxacin|C07663	400.1677847	-1	[M-H]-	FABPRXSRWADJSP-UHFFFAOYSA-N	C21H24FN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	Quinoline carboxylic acids	191.9415231
Moxifloxacin|C07663	422.1497847	-1	[M+Na-2H]-	FABPRXSRWADJSP-UHFFFAOYSA-N	C21H24FN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	Quinoline carboxylic acids	191.9625507
Moxifloxacin|C07663	446.1732847	-1	[M+HCOO]-	FABPRXSRWADJSP-UHFFFAOYSA-N	C21H24FN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	Quinoline carboxylic acids	192.1321211
Trovafloxacin|C07664	415.1023251	-1	[M-H]-	WVPSKSLAZQPAKQ-SOSAQKQKSA-N	C20H15F3N4O3	C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F	Naphthyridine carboxylic acids and derivatives	190.4839893
Trovafloxacin|C07664	437.0843251	-1	[M+Na-2H]-	WVPSKSLAZQPAKQ-SOSAQKQKSA-N	C20H15F3N4O3	C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F	Naphthyridine carboxylic acids and derivatives	189.9622723
Trovafloxacin|C07664	461.1078251	-1	[M+HCOO]-	WVPSKSLAZQPAKQ-SOSAQKQKSA-N	C20H15F3N4O3	C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F	Naphthyridine carboxylic acids and derivatives	189.5381328
Ethionamide|C07665	165.0491694	-1	[M-H]-	AEOCXXJPGCBFJA-UHFFFAOYSA-N	C8H10N2S	CCC1=NC=CC(=C1)C(=S)N	Pyridines and derivatives	134.7815107
Ethionamide|C07665	187.0311694	-1	[M+Na-2H]-	AEOCXXJPGCBFJA-UHFFFAOYSA-N	C8H10N2S	CCC1=NC=CC(=C1)C(=S)N	Pyridines and derivatives	136.2224427
Ethionamide|C07665	211.0546694	-1	[M+HCOO]-	AEOCXXJPGCBFJA-UHFFFAOYSA-N	C8H10N2S	CCC1=NC=CC(=C1)C(=S)N	Pyridines and derivatives	137.8729266
Dapsone|C07666	247.0546487	-1	[M-H]-	MQJKPEGWNLWLTK-UHFFFAOYSA-N	C12H12N2O2S	C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonyl compounds	153.9919954
Dapsone|C07666	269.0366487	-1	[M+Na-2H]-	MQJKPEGWNLWLTK-UHFFFAOYSA-N	C12H12N2O2S	C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonyl compounds	153.9846022
Dapsone|C07666	293.0601487	-1	[M+HCOO]-	MQJKPEGWNLWLTK-UHFFFAOYSA-N	C12H12N2O2S	C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonyl compounds	154.0749534
Gossypol|C07667	517.1867682	-1	[M-H]-	QBKSWRVVCFFDOT-UHFFFAOYSA-N	C30H30O8	CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C	Sesquiterpenoids	227.3206098
Gossypol|C07667	539.1687682	-1	[M+Na-2H]-	QBKSWRVVCFFDOT-UHFFFAOYSA-N	C30H30O8	CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C	Sesquiterpenoids	228.5336599
Gossypol|C07667	563.1922682	-1	[M+HCOO]-	QBKSWRVVCFFDOT-UHFFFAOYSA-N	C30H30O8	CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C	Sesquiterpenoids	230.0268196
Apraclonidine|C07668	243.0209518	-1	[M-H]-	IEJXVRYNEISIKR-UHFFFAOYSA-N	C9H10Cl2N4	C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl	Dichlorobenzenes	149.1389081
Apraclonidine|C07668	265.0029518	-1	[M+Na-2H]-	IEJXVRYNEISIKR-UHFFFAOYSA-N	C9H10Cl2N4	C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl	Dichlorobenzenes	149.482256
Apraclonidine|C07668	289.0264518	-1	[M+HCOO]-	IEJXVRYNEISIKR-UHFFFAOYSA-N	C9H10Cl2N4	C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl	Dichlorobenzenes	149.94835
Glimepiride|C07669	489.2176915	-1	[M-H]-	WIGIZIANZCJQQY-UHFFFAOYSA-N	C24H34N4O5S	CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C	Benzenesulfonamides	203.2329129
Glimepiride|C07669	511.1996915	-1	[M+Na-2H]-	WIGIZIANZCJQQY-UHFFFAOYSA-N	C24H34N4O5S	CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C	Benzenesulfonamides	204.9297561
Glimepiride|C07669	535.2231915	-1	[M+HCOO]-	WIGIZIANZCJQQY-UHFFFAOYSA-N	C24H34N4O5S	CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C	Benzenesulfonamides	206.9338142
Repaglinide|C07670	451.2602079	-1	[M-H]-	FAEKWTJYAYMJKF-QHCPKHFHSA-N	C27H36N2O4	CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O	Phenylpiperidines	206.629061
Repaglinide|C07670	473.2422079	-1	[M+Na-2H]-	FAEKWTJYAYMJKF-QHCPKHFHSA-N	C27H36N2O4	CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O	Phenylpiperidines	207.8781167
Repaglinide|C07670	497.2657079	-1	[M+HCOO]-	FAEKWTJYAYMJKF-QHCPKHFHSA-N	C27H36N2O4	CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O	Phenylpiperidines	209.3991386
Biguanide|C07672	100.0628453	-1	[M-H]-	XNCOSPRUTUOJCJ-UHFFFAOYSA-N	C2H7N5	C(=NC(=N)N)(N)N	Biguanides	120.7950236
Biguanide|C07672	122.0448453	-1	[M+Na-2H]-	XNCOSPRUTUOJCJ-UHFFFAOYSA-N	C2H7N5	C(=NC(=N)N)(N)N	Biguanides	124.862506
Biguanide|C07672	146.0683453	-1	[M+HCOO]-	XNCOSPRUTUOJCJ-UHFFFAOYSA-N	C2H7N5	C(=NC(=N)N)(N)N	Biguanides	129.3382858
Phenformin|C07673	204.1254456	-1	[M-H]-	ICFJFFQQTFMIBG-UHFFFAOYSA-N	C10H15N5	C1=CC=C(C=C1)CCN=C(N)N=C(N)N	Biguanides	148.7836863
Phenformin|C07673	226.1074456	-1	[M+Na-2H]-	ICFJFFQQTFMIBG-UHFFFAOYSA-N	C10H15N5	C1=CC=C(C=C1)CCN=C(N)N=C(N)N	Biguanides	149.4313372
Phenformin|C07673	250.1309456	-1	[M+HCOO]-	ICFJFFQQTFMIBG-UHFFFAOYSA-N	C10H15N5	C1=CC=C(C=C1)CCN=C(N)N=C(N)N	Biguanides	150.2348127
Buformin|C07674	156.1254456	-1	[M-H]-	XSEUMFJMFFMCIU-UHFFFAOYSA-N	C6H15N5	CCCCN=C(N)N=C(N)N	Biguanides	135.5861589
Buformin|C07674	178.1074456	-1	[M+Na-2H]-	XSEUMFJMFFMCIU-UHFFFAOYSA-N	C6H15N5	CCCCN=C(N)N=C(N)N	Biguanides	137.6109602
Buformin|C07674	202.1309456	-1	[M+HCOO]-	XSEUMFJMFFMCIU-UHFFFAOYSA-N	C6H15N5	CCCCN=C(N)N=C(N)N	Biguanides	139.8943236
Pioglitazone|C07675	355.1121637	-1	[M-H]-	HYAFETHFCAUJAY-UHFFFAOYSA-N	C19H20N2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	Phenol ethers	185.2540329
Pioglitazone|C07675	377.0941637	-1	[M+Na-2H]-	HYAFETHFCAUJAY-UHFFFAOYSA-N	C19H20N2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	Phenol ethers	185.1895728
Pioglitazone|C07675	401.1176637	-1	[M+HCOO]-	HYAFETHFCAUJAY-UHFFFAOYSA-N	C19H20N2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	Phenol ethers	185.2637165
Acebutolol hydrochloride|C07677	371.1742853	-1	[M-H]-	KTUFKADDDORSSI-UHFFFAOYSA-N	C18H29ClN2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl	Alkyl-phenylketones	187.9288349
Acebutolol hydrochloride|C07677	393.1562853	-1	[M+Na-2H]-	KTUFKADDDORSSI-UHFFFAOYSA-N	C18H29ClN2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl	Alkyl-phenylketones	189.30726
Acebutolol hydrochloride|C07677	417.1797853	-1	[M+HCOO]-	KTUFKADDDORSSI-UHFFFAOYSA-N	C18H29ClN2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl	Alkyl-phenylketones	190.9517293
Fenoldopam|C07693	304.0745712	-1	[M-H]-	TVURRHSHRRELCG-UHFFFAOYSA-N	C16H16ClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	Benzazepines	171.1129591
Fenoldopam|C07693	326.0565712	-1	[M+Na-2H]-	TVURRHSHRRELCG-UHFFFAOYSA-N	C16H16ClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	Benzazepines	170.7113075
Fenoldopam|C07693	350.0800712	-1	[M+HCOO]-	TVURRHSHRRELCG-UHFFFAOYSA-N	C16H16ClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	Benzazepines	170.4008558
Sodium nitroprusside dihydrate|C07695	296.9416641	-1	[M-H]-	XRKMNJXYOFSTBE-UHFFFAOYSA-N	C5H4FeN6Na2O3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]	NA	165.1750544
Sodium nitroprusside dihydrate|C07695	318.9236641	-1	[M+Na-2H]-	XRKMNJXYOFSTBE-UHFFFAOYSA-N	C5H4FeN6Na2O3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]	NA	169.7439798
Sodium nitroprusside dihydrate|C07695	342.9471641	-1	[M+HCOO]-	XRKMNJXYOFSTBE-UHFFFAOYSA-N	C5H4FeN6Na2O3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]	NA	174.7657232
Nisoldipine|C07699	387.1561367	-1	[M-H]-	VKQFCGNPDRICFG-UHFFFAOYSA-N	C20H24N2O6	CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	Dihydropyridinecarboxylic acids and derivatives	195.1315716
Nisoldipine|C07699	409.1381367	-1	[M+Na-2H]-	VKQFCGNPDRICFG-UHFFFAOYSA-N	C20H24N2O6	CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	Dihydropyridinecarboxylic acids and derivatives	195.3972585
Nisoldipine|C07699	433.1616367	-1	[M+HCOO]-	VKQFCGNPDRICFG-UHFFFAOYSA-N	C20H24N2O6	CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	Dihydropyridinecarboxylic acids and derivatives	195.8314554
Benazepril hydrochloride|C07701	459.1691999	-1	[M-H]-	VPSRQEHTHIMDQM-FKLPMGAJSA-N	C24H29ClN2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl	Dipeptides	204.8400969
Benazepril hydrochloride|C07701	481.1511999	-1	[M+Na-2H]-	VPSRQEHTHIMDQM-FKLPMGAJSA-N	C24H29ClN2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl	Dipeptides	206.0068399
Benazepril hydrochloride|C07701	505.1746999	-1	[M+HCOO]-	VPSRQEHTHIMDQM-FKLPMGAJSA-N	C24H29ClN2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl	Dipeptides	207.4321472
Moexipril|C07704	497.2293017	-1	[M-H]-	UWWDHYUMIORJTA-HSQYWUDLSA-N	C27H34N2O7	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC	Dipeptides	213.0028621
Moexipril|C07704	519.2113017	-1	[M+Na-2H]-	UWWDHYUMIORJTA-HSQYWUDLSA-N	C27H34N2O7	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC	Dipeptides	214.7120293
Moexipril|C07704	543.2348017	-1	[M+HCOO]-	UWWDHYUMIORJTA-HSQYWUDLSA-N	C27H34N2O7	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC	Dipeptides	216.7333526
Perindopril|C07706	367.2238224	-1	[M-H]-	IPVQLZZIHOAWMC-QXKUPLGCSA-N	C19H32N2O5	CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O	Dipeptides	189.8880981
Perindopril|C07706	389.2058224	-1	[M+Na-2H]-	IPVQLZZIHOAWMC-QXKUPLGCSA-N	C19H32N2O5	CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O	Dipeptides	190.4900094
Perindopril|C07706	413.2293224	-1	[M+HCOO]-	IPVQLZZIHOAWMC-QXKUPLGCSA-N	C19H32N2O5	CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O	Dipeptides	191.2921058
Perindopril erbumine|C07707	440.3129718	-1	[M-H]-	IYNMDWMQHSMDDE-MHXJNQAMSA-N	C23H43N3O5	CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N	Dipeptides	205.8845634
Perindopril erbumine|C07707	462.2949718	-1	[M+Na-2H]-	IYNMDWMQHSMDDE-MHXJNQAMSA-N	C23H43N3O5	CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N	Dipeptides	207.665209
Perindopril erbumine|C07707	486.3184718	-1	[M+HCOO]-	IYNMDWMQHSMDDE-MHXJNQAMSA-N	C23H43N3O5	CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N	Dipeptides	209.7622665
Miglitol|C07708	206.1033728	-1	[M-H]-	IBAQFPQHRJAVAV-ULAWRXDQSA-N	C8H17NO5	C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O	Piperidines	143.6487574
Miglitol|C07708	228.0853728	-1	[M+Na-2H]-	IBAQFPQHRJAVAV-ULAWRXDQSA-N	C8H17NO5	C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O	Piperidines	144.3801374
Miglitol|C07708	252.1088728	-1	[M+HCOO]-	IBAQFPQHRJAVAV-ULAWRXDQSA-N	C8H17NO5	C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O	Piperidines	145.2691436
Candesartan cilexetil|C07709	609.2466831	-1	[M-H]-	GHOSNRCGJFBJIB-UHFFFAOYSA-N	C33H34N6O6	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6	Biphenyls and derivatives	225.9666025
Candesartan cilexetil|C07709	631.2286831	-1	[M+Na-2H]-	GHOSNRCGJFBJIB-UHFFFAOYSA-N	C33H34N6O6	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6	Biphenyls and derivatives	227.9990549
Candesartan cilexetil|C07709	655.2521831	-1	[M+HCOO]-	GHOSNRCGJFBJIB-UHFFFAOYSA-N	C33H34N6O6	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6	Biphenyls and derivatives	230.3701566
Telmisartan|C07710	513.2295764	-1	[M-H]-	RMMXLENWKUUMAY-UHFFFAOYSA-N	C33H30N4O2	CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C	Biphenyls and derivatives	211.2997097
Telmisartan|C07710	535.2115764	-1	[M+Na-2H]-	RMMXLENWKUUMAY-UHFFFAOYSA-N	C33H30N4O2	CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C	Biphenyls and derivatives	211.3700579
Telmisartan|C07710	559.2350764	-1	[M+HCOO]-	RMMXLENWKUUMAY-UHFFFAOYSA-N	C33H30N4O2	CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C	Biphenyls and derivatives	211.6189751
Previtamin D(3)|C07711	383.3319164	-1	[M-H]-	YUGCAAVRZWBXEQ-WHTXLNIXSA-N	C27H44O	CC1=C(C[C@H](CC1)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C	Vitamin D and derivatives	204.8969469
Previtamin D(3)|C07711	405.3139164	-1	[M+Na-2H]-	YUGCAAVRZWBXEQ-WHTXLNIXSA-N	C27H44O	CC1=C(C[C@H](CC1)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C	Vitamin D and derivatives	206.6750308
Previtamin D(3)|C07711	429.3374164	-1	[M+HCOO]-	YUGCAAVRZWBXEQ-WHTXLNIXSA-N	C27H44O	CC1=C(C[C@H](CC1)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C	Vitamin D and derivatives	208.788924
Secalciferol|C07712	415.3217456	-1	[M-H]-	FCKJYANJHNLEEP-XRWYNYHCSA-N	C27H44O3	C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	206.7743046
Secalciferol|C07712	437.3037456	-1	[M+Na-2H]-	FCKJYANJHNLEEP-XRWYNYHCSA-N	C27H44O3	C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	208.8870892
Secalciferol|C07712	461.3272456	-1	[M+HCOO]-	FCKJYANJHNLEEP-XRWYNYHCSA-N	C27H44O3	C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	Vitamin D and derivatives	211.3660481
Nitrendipine|C07713	359.1248365	-1	[M-H]-	PVHUJELLJLJGLN-UHFFFAOYSA-N	C18H20N2O6	CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C	Dihydropyridinecarboxylic acids and derivatives	186.4537001
Nitrendipine|C07713	381.1068365	-1	[M+Na-2H]-	PVHUJELLJLJGLN-UHFFFAOYSA-N	C18H20N2O6	CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C	Dihydropyridinecarboxylic acids and derivatives	186.4491688
Nitrendipine|C07713	405.1303365	-1	[M+HCOO]-	PVHUJELLJLJGLN-UHFFFAOYSA-N	C18H20N2O6	CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C	Dihydropyridinecarboxylic acids and derivatives	186.5825618
Isosorbide mononitrate|C07714	190.0356871	-1	[M-H]-	YWXYYJSYQOXTPL-SLPGGIOYSA-N	C6H9NO6	C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O	Isosorbides	137.1601064
Isosorbide mononitrate|C07714	212.0176871	-1	[M+Na-2H]-	YWXYYJSYQOXTPL-SLPGGIOYSA-N	C6H9NO6	C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O	Isosorbides	137.6029702
Isosorbide mononitrate|C07714	236.0411871	-1	[M+HCOO]-	YWXYYJSYQOXTPL-SLPGGIOYSA-N	C6H9NO6	C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O	Isosorbides	138.1685689
Fluorene|C07715	165.0709504	-1	[M-H]-	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	C13H10	C1C2=CC=CC=C2C3=CC=CC=C31	Fluorenes	136.3651346
Fluorene|C07715	187.0529504	-1	[M+Na-2H]-	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	C13H10	C1C2=CC=CC=C2C3=CC=CC=C31	Fluorenes	136.1287758
Fluorene|C07715	211.0764504	-1	[M+HCOO]-	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	C13H10	C1C2=CC=CC=C2C3=CC=CC=C31	Fluorenes	135.9537216
3,4-Dihydroxyfluorene|C07717	197.0607796	-1	[M-H]-	OOGFPMKHMOAMMY-UHFFFAOYSA-N	C13H10O2	C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O	Fluorenes	144.6655461
3,4-Dihydroxyfluorene|C07717	219.0427796	-1	[M+Na-2H]-	OOGFPMKHMOAMMY-UHFFFAOYSA-N	C13H10O2	C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O	Fluorenes	144.2167276
3,4-Dihydroxyfluorene|C07717	243.0662796	-1	[M+HCOO]-	OOGFPMKHMOAMMY-UHFFFAOYSA-N	C13H10O2	C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O	Fluorenes	143.8188207
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid|C07718	229.0506089	-1	[M-H]-	XWPYRLHJCKHRRG-IEESQIRDSA-N	C13H10O4	C1C2=CC=CC=C2/C(=C/C=C(/C(=O)O)\O)/C1=O	Indanones	151.7500061
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid|C07718	251.0326089	-1	[M+Na-2H]-	XWPYRLHJCKHRRG-IEESQIRDSA-N	C13H10O4	C1C2=CC=CC=C2/C(=C/C=C(/C(=O)O)\O)/C1=O	Indanones	151.5685519
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid|C07718	275.0561089	-1	[M+HCOO]-	XWPYRLHJCKHRRG-IEESQIRDSA-N	C13H10O4	C1C2=CC=CC=C2/C(=C/C=C(/C(=O)O)\O)/C1=O	Indanones	151.4770577
2-Formyl-1-indanone|C07719	159.0451296	-1	[M-H]-	NWROWRUAPHQSLF-UHFFFAOYSA-N	C10H8O2	C1C(C(=O)C2=CC=CC=C21)C=O	Indanones	133.0731427
2-Formyl-1-indanone|C07719	181.0271296	-1	[M+Na-2H]-	NWROWRUAPHQSLF-UHFFFAOYSA-N	C10H8O2	C1C(C(=O)C2=CC=CC=C21)C=O	Indanones	133.6434113
2-Formyl-1-indanone|C07719	205.0506296	-1	[M+HCOO]-	NWROWRUAPHQSLF-UHFFFAOYSA-N	C10H8O2	C1C(C(=O)C2=CC=CC=C21)C=O	Indanones	134.3416124
3-Hydroxy-1-indanone|C07720	147.0451296	-1	[M-H]-	UOBZGMJWBBQSLX-UHFFFAOYSA-N	C9H8O2	C1C(C2=CC=CC=C2C1=O)O	Indanones	129.0255917
3-Hydroxy-1-indanone|C07720	169.0271296	-1	[M+Na-2H]-	UOBZGMJWBBQSLX-UHFFFAOYSA-N	C9H8O2	C1C(C2=CC=CC=C2C1=O)O	Indanones	129.9212994
3-Hydroxy-1-indanone|C07720	193.0506296	-1	[M+HCOO]-	UOBZGMJWBBQSLX-UHFFFAOYSA-N	C9H8O2	C1C(C2=CC=CC=C2C1=O)O	Indanones	130.9674583
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene|C07721	199.0764297	-1	[M-H]-	BEUONYFZDLXHIB-AAEUAGOBSA-N	C13H12O2	C1C2=C([C@H]([C@H](C=C2)O)O)C3=CC=CC=C31	Fluorenes	147.7070627
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene|C07721	221.0584297	-1	[M+Na-2H]-	BEUONYFZDLXHIB-AAEUAGOBSA-N	C13H12O2	C1C2=C([C@H]([C@H](C=C2)O)O)C3=CC=CC=C31	Fluorenes	147.5154661
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene|C07721	245.0819297	-1	[M+HCOO]-	BEUONYFZDLXHIB-AAEUAGOBSA-N	C13H12O2	C1C2=C([C@H]([C@H](C=C2)O)O)C3=CC=CC=C31	Fluorenes	147.400744
3,4-Dihydroxy-3,4-dihydro-9-fluorenone|C07722	213.0556943	-1	[M-H]-	NAUFEDHPWOGKDO-UHFFFAOYSA-N	C13H10O3	C1=CC=C2C(=C1)C3=C(C2=O)C=CC(C3O)O	Fluorenes	149.0918355
3,4-Dihydroxy-3,4-dihydro-9-fluorenone|C07722	235.0376943	-1	[M+Na-2H]-	NAUFEDHPWOGKDO-UHFFFAOYSA-N	C13H10O3	C1=CC=C2C(=C1)C3=C(C2=O)C=CC(C3O)O	Fluorenes	148.7398184
3,4-Dihydroxy-3,4-dihydro-9-fluorenone|C07722	259.0611943	-1	[M+HCOO]-	NAUFEDHPWOGKDO-UHFFFAOYSA-N	C13H10O3	C1=CC=C2C(=C1)C3=C(C2=O)C=CC(C3O)O	Fluorenes	148.4520022
4-Hydroxy-9-fluorenone|C07723	195.0451296	-1	[M-H]-	OZLKIIAMQWXVKQ-UHFFFAOYSA-N	C13H8O2	C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3O	Fluorenes	142.4133635
4-Hydroxy-9-fluorenone|C07723	217.0271296	-1	[M+Na-2H]-	OZLKIIAMQWXVKQ-UHFFFAOYSA-N	C13H8O2	C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3O	Fluorenes	141.930269
4-Hydroxy-9-fluorenone|C07723	241.0506296	-1	[M+HCOO]-	OZLKIIAMQWXVKQ-UHFFFAOYSA-N	C13H8O2	C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3O	Fluorenes	141.4921216
1,2-Dihydroxyfluorene|C07724	197.0607796	-1	[M-H]-	ZQLOWXRDVDYRGA-UHFFFAOYSA-N	C13H10O2	C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O	Fluorenes	144.6655461
1,2-Dihydroxyfluorene|C07724	219.0427796	-1	[M+Na-2H]-	ZQLOWXRDVDYRGA-UHFFFAOYSA-N	C13H10O2	C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O	Fluorenes	144.2167276
1,2-Dihydroxyfluorene|C07724	243.0662796	-1	[M+HCOO]-	ZQLOWXRDVDYRGA-UHFFFAOYSA-N	C13H10O2	C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O	Fluorenes	143.8188207
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid|C07725	229.0506089	-1	[M-H]-	TZHPVCGDTIPJKU-AATRIKPKSA-N	C13H10O4	C1C2=CC=CC=C2C(=C1/C=C/C(=O)C(=O)O)O	Indenes and isoindenes	151.5608851
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid|C07725	251.0326089	-1	[M+Na-2H]-	TZHPVCGDTIPJKU-AATRIKPKSA-N	C13H10O4	C1C2=CC=CC=C2C(=C1/C=C/C(=O)C(=O)O)O	Indenes and isoindenes	151.3549069
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid|C07725	275.0561089	-1	[M+HCOO]-	TZHPVCGDTIPJKU-AATRIKPKSA-N	C13H10O4	C1C2=CC=CC=C2C(=C1/C=C/C(=O)C(=O)O)O	Indenes and isoindenes	151.2365808
1-Formyl-2-indanone|C07726	159.0451296	-1	[M-H]-	TTZVRMUMCHLXAS-UHFFFAOYSA-N	C10H8O2	C1C2=CC=CC=C2C(C1=O)C=O	Indanones	133.449737
1-Formyl-2-indanone|C07726	181.0271296	-1	[M+Na-2H]-	TTZVRMUMCHLXAS-UHFFFAOYSA-N	C10H8O2	C1C2=CC=CC=C2C(C1=O)C=O	Indanones	134.0476177
1-Formyl-2-indanone|C07726	205.0506296	-1	[M+HCOO]-	TTZVRMUMCHLXAS-UHFFFAOYSA-N	C10H8O2	C1C2=CC=CC=C2C(C1=O)C=O	Indanones	134.7760713
2-Indanone|C07727	131.0502149	-1	[M-H]-	UMJJFEIKYGFCAT-UHFFFAOYSA-N	C9H8O	C1C(=O)CC2=CC=CC=C21	Indanones	126.0464104
2-Indanone|C07727	153.0322149	-1	[M+Na-2H]-	UMJJFEIKYGFCAT-UHFFFAOYSA-N	C9H8O	C1C(=O)CC2=CC=CC=C21	Indanones	127.2262143
2-Indanone|C07727	177.0557149	-1	[M+HCOO]-	UMJJFEIKYGFCAT-UHFFFAOYSA-N	C9H8O	C1C(=O)CC2=CC=CC=C21	Indanones	128.578822
3-Isochromanone|C07728	147.0451296	-1	[M-H]-	ILHLUZUMRJQEAH-UHFFFAOYSA-N	C9H8O2	C1C2=CC=CC=C2COC1=O	2-benzopyrans	129.8121712
3-Isochromanone|C07728	169.0271296	-1	[M+Na-2H]-	ILHLUZUMRJQEAH-UHFFFAOYSA-N	C9H8O2	C1C2=CC=CC=C2COC1=O	2-benzopyrans	130.6527894
3-Isochromanone|C07728	193.0506296	-1	[M+HCOO]-	ILHLUZUMRJQEAH-UHFFFAOYSA-N	C9H8O2	C1C2=CC=CC=C2COC1=O	2-benzopyrans	131.6424669
Dibenzofuran|C07729	167.0502149	-1	[M-H]-	TXCDCPKCNAJMEE-UHFFFAOYSA-N	C12H8O	C1=CC=C2C(=C1)C3=CC=CC=C3O2	Dibenzofurans	134.6764409
Dibenzofuran|C07729	189.0322149	-1	[M+Na-2H]-	TXCDCPKCNAJMEE-UHFFFAOYSA-N	C12H8O	C1=CC=C2C(=C1)C3=CC=CC=C3O2	Dibenzofurans	134.4433811
Dibenzofuran|C07729	213.0557149	-1	[M+HCOO]-	TXCDCPKCNAJMEE-UHFFFAOYSA-N	C12H8O	C1=CC=C2C(=C1)C3=CC=CC=C3O2	Dibenzofurans	134.2730536
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate|C07731	233.0455235	-1	[M-H]-	HNVBUXTUHPMTRW-JSXJEZROSA-N	C12H10O5	C1=CC=C(C(=C1)/C(=C/C=C/C(=O)C(=O)O)/O)O	Medium-chain keto acids and derivatives	149.6945944
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate|C07731	255.0275235	-1	[M+Na-2H]-	HNVBUXTUHPMTRW-JSXJEZROSA-N	C12H10O5	C1=CC=C(C(=C1)/C(=C/C=C/C(=O)C(=O)O)/O)O	Medium-chain keto acids and derivatives	149.8054509
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate|C07731	279.0510235	-1	[M+HCOO]-	HNVBUXTUHPMTRW-JSXJEZROSA-N	C12H10O5	C1=CC=C(C(=C1)/C(=C/C=C/C(=O)C(=O)O)/O)O	Medium-chain keto acids and derivatives	150.0358067
Dibenzo-p-dioxin|C07732	183.0451296	-1	[M-H]-	NFBOHOGPQUYFRF-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)OC3=CC=CC=C3O2	Dibenzo-p-dioxins	139.6064203
Dibenzo-p-dioxin|C07732	205.0271296	-1	[M+Na-2H]-	NFBOHOGPQUYFRF-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)OC3=CC=CC=C3O2	Dibenzo-p-dioxins	139.2305245
Dibenzo-p-dioxin|C07732	229.0506296	-1	[M+HCOO]-	NFBOHOGPQUYFRF-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)OC3=CC=CC=C3O2	Dibenzo-p-dioxins	138.8992666
2,2',3-Trihydroxydiphenylether|C07733	217.0506089	-1	[M-H]-	XEAZDMSYJLCYDK-UHFFFAOYSA-N	C12H10O4	C1=CC=C(C(=C1)O)OC2=CC=CC(=C2O)O	Diphenylethers	146.9127429
2,2',3-Trihydroxydiphenylether|C07733	239.0326089	-1	[M+Na-2H]-	XEAZDMSYJLCYDK-UHFFFAOYSA-N	C12H10O4	C1=CC=C(C(=C1)O)OC2=CC=CC(=C2O)O	Diphenylethers	146.7094165
2,2',3-Trihydroxydiphenylether|C07733	263.0561089	-1	[M+HCOO]-	XEAZDMSYJLCYDK-UHFFFAOYSA-N	C12H10O4	C1=CC=C(C(=C1)O)OC2=CC=CC(=C2O)O	Diphenylethers	146.5760284
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate|C07734	249.0404381	-1	[M-H]-	CULGWEQEASHZHP-NINQLNBYSA-N	C12H10O6	C1=CC=C(C(=C1)O)OC(=O)/C=C\C=C(/C(=O)O)\O	Phenol esters	154.1179439
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate|C07734	271.0224381	-1	[M+Na-2H]-	CULGWEQEASHZHP-NINQLNBYSA-N	C12H10O6	C1=CC=C(C(=C1)O)OC(=O)/C=C\C=C(/C(=O)O)\O	Phenol esters	154.1337532
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate|C07734	295.0459381	-1	[M+HCOO]-	CULGWEQEASHZHP-NINQLNBYSA-N	C12H10O6	C1=CC=C(C(=C1)O)OC(=O)/C=C\C=C(/C(=O)O)\O	Phenol esters	154.2549586
Etidronic acid|C07736	204.9672259	-1	[M-H]-	DBVJJBKOTRCVKF-UHFFFAOYSA-N	C2H8O7P2	CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	131.6863625
Etidronic acid|C07736	226.9492259	-1	[M+Na-2H]-	DBVJJBKOTRCVKF-UHFFFAOYSA-N	C2H8O7P2	CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	133.7136309
Etidronic acid|C07736	250.9727259	-1	[M+HCOO]-	DBVJJBKOTRCVKF-UHFFFAOYSA-N	C2H8O7P2	CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	135.9858283
Disopyramide phosphate|C07740	436.200658	-1	[M-H]-	CGDDQFMPGMYYQP-UHFFFAOYSA-N	C21H32N3O5P	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C.OP(=O)(O)O	Pheniramines	203.9041495
Disopyramide phosphate|C07740	458.182658	-1	[M+Na-2H]-	CGDDQFMPGMYYQP-UHFFFAOYSA-N	C21H32N3O5P	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C.OP(=O)(O)O	Pheniramines	205.1413064
Disopyramide phosphate|C07740	482.206158	-1	[M+HCOO]-	CGDDQFMPGMYYQP-UHFFFAOYSA-N	C21H32N3O5P	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C.OP(=O)(O)O	Pheniramines	206.6439034
Moricizine|C07743	426.1492775	-1	[M-H]-	FUBVWMNBEHXPSU-UHFFFAOYSA-N	C22H25N3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4	Phenothiazines	193.3282997
Moricizine|C07743	448.1312775	-1	[M+Na-2H]-	FUBVWMNBEHXPSU-UHFFFAOYSA-N	C22H25N3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4	Phenothiazines	193.3963167
Moricizine|C07743	472.1547775	-1	[M+HCOO]-	FUBVWMNBEHXPSU-UHFFFAOYSA-N	C22H25N3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4	Phenothiazines	193.6150383
Tolterodine|C07750	324.2332649	-1	[M-H]-	OOGJQPCLVADCPB-HXUWFJFHSA-N	C22H31NO	CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2	Diphenylmethanes	189.779155
Tolterodine|C07750	346.2152649	-1	[M+Na-2H]-	OOGJQPCLVADCPB-HXUWFJFHSA-N	C22H31NO	CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2	Diphenylmethanes	190.1802973
Tolterodine|C07750	370.2387649	-1	[M+HCOO]-	OOGJQPCLVADCPB-HXUWFJFHSA-N	C22H31NO	CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2	Diphenylmethanes	190.7600831
Dofetilide|C07751	440.1319132	-1	[M-H]-	IXTMWRCNAAVVAI-UHFFFAOYSA-N	C19H27N3O5S2	CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C	Sulfanilides	195.7686235
Dofetilide|C07751	462.1139132	-1	[M+Na-2H]-	IXTMWRCNAAVVAI-UHFFFAOYSA-N	C19H27N3O5S2	CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C	Sulfanilides	196.8161066
Dofetilide|C07751	486.1374132	-1	[M+HCOO]-	IXTMWRCNAAVVAI-UHFFFAOYSA-N	C19H27N3O5S2	CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C	Sulfanilides	198.1075045
Alendronic acid|C07752	248.0094251	-1	[M-H]-	OGSPWJRAVKPPFI-UHFFFAOYSA-N	C4H13NO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN	Bisphosphonates	141.1956916
Alendronic acid|C07752	269.9914251	-1	[M+Na-2H]-	OGSPWJRAVKPPFI-UHFFFAOYSA-N	C4H13NO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN	Bisphosphonates	142.2889309
Alendronic acid|C07752	294.0149251	-1	[M+HCOO]-	OGSPWJRAVKPPFI-UHFFFAOYSA-N	C4H13NO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN	Bisphosphonates	143.5649976
Ibutilide|C07753	383.2373643	-1	[M-H]-	ALOBUEHUHMBRLE-UHFFFAOYSA-N	C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Phenylbutylamines	189.8336697
Ibutilide|C07753	405.2193643	-1	[M+Na-2H]-	ALOBUEHUHMBRLE-UHFFFAOYSA-N	C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Phenylbutylamines	191.355871
Ibutilide|C07753	429.2428643	-1	[M+HCOO]-	ALOBUEHUHMBRLE-UHFFFAOYSA-N	C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Phenylbutylamines	193.1704581
Magnesium chloride|C07755	92.91544706	-1	[M-H]-	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	Cl2Mg	[Mg+2].[Cl-].[Cl-]	NA	159.643177
Magnesium chloride|C07755	114.8974471	-1	[M+Na-2H]-	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	Cl2Mg	[Mg+2].[Cl-].[Cl-]	NA	171.4574179
Magnesium chloride|C07755	138.9209471	-1	[M+HCOO]-	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	Cl2Mg	[Mg+2].[Cl-].[Cl-]	NA	184.3410236
7-Aminocephalosporanic acid|C07756	271.0393926	-1	[M-H]-	HSHGZXNAXBPPDL-HZGVNTEJSA-N	C10H12N2O5S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O	Alpha amino acids and derivatives	157.4086489
7-Aminocephalosporanic acid|C07756	293.0213926	-1	[M+Na-2H]-	HSHGZXNAXBPPDL-HZGVNTEJSA-N	C10H12N2O5S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O	Alpha amino acids and derivatives	157.3787137
7-Aminocephalosporanic acid|C07756	317.0448926	-1	[M+HCOO]-	HSHGZXNAXBPPDL-HZGVNTEJSA-N	C10H12N2O5S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O	Alpha amino acids and derivatives	157.4487743
Bendroflumethiazide|C07758	420.0304827	-1	[M-H]-	HDWIHXWEUNVBIY-UHFFFAOYSA-N	C15H14F3N3O4S2	C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2	1,2,4-benzothiadiazine-1,1-dioxides	180.3881537
Bendroflumethiazide|C07758	442.0124827	-1	[M+Na-2H]-	HDWIHXWEUNVBIY-UHFFFAOYSA-N	C15H14F3N3O4S2	C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2	1,2,4-benzothiadiazine-1,1-dioxides	180.0669765
Bendroflumethiazide|C07758	466.0359827	-1	[M+HCOO]-	HDWIHXWEUNVBIY-UHFFFAOYSA-N	C15H14F3N3O4S2	C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2	1,2,4-benzothiadiazine-1,1-dioxides	179.8540368
Benzthiazide|C07759	429.9761967	-1	[M-H]-	NDTSRXAMMQDVSW-UHFFFAOYSA-N	C15H14ClN3O4S3	C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N	1,2,4-benzothiadiazine-1,1-dioxides	180.7593114
Benzthiazide|C07759	451.9581967	-1	[M+Na-2H]-	NDTSRXAMMQDVSW-UHFFFAOYSA-N	C15H14ClN3O4S3	C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N	1,2,4-benzothiadiazine-1,1-dioxides	180.7981098
Benzthiazide|C07759	475.9816967	-1	[M+HCOO]-	NDTSRXAMMQDVSW-UHFFFAOYSA-N	C15H14ClN3O4S3	C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N	1,2,4-benzothiadiazine-1,1-dioxides	180.9764212
Brinzolamide|C07760	382.0570339	-1	[M-H]-	HCRKCZRJWPKOAR-JTQLQIEISA-N	C12H21N3O5S3	CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	Thienothiazines	177.3389247
Brinzolamide|C07760	404.0390339	-1	[M+Na-2H]-	HCRKCZRJWPKOAR-JTQLQIEISA-N	C12H21N3O5S3	CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	Thienothiazines	177.822681
Brinzolamide|C07760	428.0625339	-1	[M+HCOO]-	HCRKCZRJWPKOAR-JTQLQIEISA-N	C12H21N3O5S3	CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	Thienothiazines	178.4802284
Cephalothin|C07761	395.0376784	-1	[M-H]-	XIURVHNZVLADCM-IUODEOHRSA-N	C16H16N2O6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O	Cephalosporin 3'-esters	183.1941977
Cephalothin|C07761	417.0196784	-1	[M+Na-2H]-	XIURVHNZVLADCM-IUODEOHRSA-N	C16H16N2O6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O	Cephalosporin 3'-esters	183.2718181
Cephalothin|C07761	441.0431784	-1	[M+HCOO]-	XIURVHNZVLADCM-IUODEOHRSA-N	C16H16N2O6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O	Cephalosporin 3'-esters	183.4942747
Hydroflumethiazide|C07763	329.9835325	-1	[M-H]-	DMDGGSIALPNSEE-UHFFFAOYSA-N	C8H8F3N3O4S2	C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1	1,2,4-benzothiadiazine-1,1-dioxides	155.0829669
Hydroflumethiazide|C07763	351.9655325	-1	[M+Na-2H]-	DMDGGSIALPNSEE-UHFFFAOYSA-N	C8H8F3N3O4S2	C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1	1,2,4-benzothiadiazine-1,1-dioxides	154.8038353
Hydroflumethiazide|C07763	375.9890325	-1	[M+HCOO]-	DMDGGSIALPNSEE-UHFFFAOYSA-N	C8H8F3N3O4S2	C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1	1,2,4-benzothiadiazine-1,1-dioxides	154.6069798
Methazolamide|C07764	234.9964822	-1	[M-H]-	FLOSMHQXBMRNHR-UHFFFAOYSA-N	C5H8N4O3S2	CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	Thiadiazole sulfonamides	143.2777409
Methazolamide|C07764	256.9784822	-1	[M+Na-2H]-	FLOSMHQXBMRNHR-UHFFFAOYSA-N	C5H8N4O3S2	CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	Thiadiazole sulfonamides	144.1311068
Methazolamide|C07764	281.0019822	-1	[M+HCOO]-	FLOSMHQXBMRNHR-UHFFFAOYSA-N	C5H8N4O3S2	CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	Thiadiazole sulfonamides	145.1413129
Methyclothiazide|C07765	357.9495033	-1	[M-H]-	CESYKOGBSMNBPD-UHFFFAOYSA-N	C9H11Cl2N3O4S2	CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl	1,2,4-benzothiadiazine-1,1-dioxides	164.3585067
Methyclothiazide|C07765	379.9315033	-1	[M+Na-2H]-	CESYKOGBSMNBPD-UHFFFAOYSA-N	C9H11Cl2N3O4S2	CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl	1,2,4-benzothiadiazine-1,1-dioxides	164.5093488
Methyclothiazide|C07765	403.9550033	-1	[M+HCOO]-	CESYKOGBSMNBPD-UHFFFAOYSA-N	C9H11Cl2N3O4S2	CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl	1,2,4-benzothiadiazine-1,1-dioxides	164.7868385
Polythiazide|C07766	437.9635813	-1	[M-H]-	CYLWJCABXYDINA-UHFFFAOYSA-N	C11H13ClF3N3O4S3	CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F	1,2,4-benzothiadiazine-1,1-dioxides	176.5600908
Polythiazide|C07766	459.9455813	-1	[M+Na-2H]-	CYLWJCABXYDINA-UHFFFAOYSA-N	C11H13ClF3N3O4S3	CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F	1,2,4-benzothiadiazine-1,1-dioxides	176.6805524
Polythiazide|C07766	483.9690813	-1	[M+HCOO]-	CYLWJCABXYDINA-UHFFFAOYSA-N	C11H13ClF3N3O4S3	CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F	1,2,4-benzothiadiazine-1,1-dioxides	176.9416494
Trichlormethiazide|C07767	377.8948808	-1	[M-H]-	LMJSLTNSBFUCMU-UHFFFAOYSA-N	C8H8Cl3N3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl	1,2,4-benzothiadiazine-1,1-dioxides	163.0515804
Trichlormethiazide|C07767	399.8768808	-1	[M+Na-2H]-	LMJSLTNSBFUCMU-UHFFFAOYSA-N	C8H8Cl3N3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl	1,2,4-benzothiadiazine-1,1-dioxides	163.1588591
Trichlormethiazide|C07767	423.9003808	-1	[M+HCOO]-	LMJSLTNSBFUCMU-UHFFFAOYSA-N	C8H8Cl3N3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl	1,2,4-benzothiadiazine-1,1-dioxides	163.388586
Azelastine|C07768	380.1534903	-1	[M-H]-	MBUVEWMHONZEQD-UHFFFAOYSA-N	C22H24ClN3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	Phthalazinones	194.7007415
Azelastine|C07768	402.1354903	-1	[M+Na-2H]-	MBUVEWMHONZEQD-UHFFFAOYSA-N	C22H24ClN3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	Phthalazinones	194.7303013
Azelastine|C07768	426.1589903	-1	[M+HCOO]-	MBUVEWMHONZEQD-UHFFFAOYSA-N	C22H24ClN3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	Phthalazinones	194.9144521
Sulbactam|C07770	232.0284935	-1	[M-H]-	FKENQMMABCRJMK-RITPCOANSA-N	C8H11NO5S	CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C	Alpha amino acids and derivatives	144.3396529
Sulbactam|C07770	254.0104935	-1	[M+Na-2H]-	FKENQMMABCRJMK-RITPCOANSA-N	C8H11NO5S	CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C	Alpha amino acids and derivatives	144.6445414
Sulbactam|C07770	278.0339935	-1	[M+HCOO]-	FKENQMMABCRJMK-RITPCOANSA-N	C8H11NO5S	CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C	Alpha amino acids and derivatives	145.063544
Tazobactam|C07771	299.0455406	-1	[M-H]-	LPQZKKCYTLCDGQ-WEDXCCLWSA-N	C10H12N4O5S	C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3	Alpha amino acids and derivatives	160.8354418
Tazobactam|C07771	321.0275406	-1	[M+Na-2H]-	LPQZKKCYTLCDGQ-WEDXCCLWSA-N	C10H12N4O5S	C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3	Alpha amino acids and derivatives	160.4090069
Tazobactam|C07771	345.0510406	-1	[M+HCOO]-	LPQZKKCYTLCDGQ-WEDXCCLWSA-N	C10H12N4O5S	C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3	Alpha amino acids and derivatives	160.0515191
Ambenonium|C07773	535.2611823	-1	[M-H]-	OMHBPUNFVFNHJK-UHFFFAOYSA-P	C28H42Cl2N4O2	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl	Phenylmethylamines	223.4619683
Ambenonium|C07773	557.2431823	-1	[M+Na-2H]-	OMHBPUNFVFNHJK-UHFFFAOYSA-P	C28H42Cl2N4O2	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl	Phenylmethylamines	224.4732953
Ambenonium|C07773	581.2666823	-1	[M+HCOO]-	OMHBPUNFVFNHJK-UHFFFAOYSA-P	C28H42Cl2N4O2	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl	Phenylmethylamines	225.6079311
Azatadine|C07774	289.1709989	-1	[M-H]-	SEBMTIQKRHYNIT-UHFFFAOYSA-N	C20H22N2	CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1	Benzocycloheptapyridines	179.7439933
Azatadine|C07774	311.1529989	-1	[M+Na-2H]-	SEBMTIQKRHYNIT-UHFFFAOYSA-N	C20H22N2	CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1	Benzocycloheptapyridines	179.2104412
Azatadine|C07774	335.1764989	-1	[M+HCOO]-	SEBMTIQKRHYNIT-UHFFFAOYSA-N	C20H22N2	CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1	Benzocycloheptapyridines	178.7599791
Buclizine|C07777	431.225927	-1	[M-H]-	MOYGZHXDRJNJEP-UHFFFAOYSA-N	C28H33ClN2	CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	Diphenylmethanes	200.2470231
Buclizine|C07777	453.207927	-1	[M+Na-2H]-	MOYGZHXDRJNJEP-UHFFFAOYSA-N	C28H33ClN2	CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	Diphenylmethanes	199.8743371
Buclizine|C07777	477.231427	-1	[M+HCOO]-	MOYGZHXDRJNJEP-UHFFFAOYSA-N	C28H33ClN2	CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	Diphenylmethanes	199.6357686
Cetirizine|C07778	387.1480705	-1	[M-H]-	ZKLPARSLTMPFCP-UHFFFAOYSA-N	C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	192.9612085
Cetirizine|C07778	409.1300705	-1	[M+Na-2H]-	ZKLPARSLTMPFCP-UHFFFAOYSA-N	C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	193.1801523
Cetirizine|C07778	433.1535705	-1	[M+HCOO]-	ZKLPARSLTMPFCP-UHFFFAOYSA-N	C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	193.5705346
Chlorpheniramine maleate|C07780	389.1273351	-1	[M-H]-	DBAKFASWICGISY-BTJKTKAUSA-N	C20H23ClN2O4	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O	Pheniramines	193.0163148
Chlorpheniramine maleate|C07780	411.1093351	-1	[M+Na-2H]-	DBAKFASWICGISY-BTJKTKAUSA-N	C20H23ClN2O4	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O	Pheniramines	193.4776673
Chlorpheniramine maleate|C07780	435.1328351	-1	[M+HCOO]-	DBAKFASWICGISY-BTJKTKAUSA-N	C20H23ClN2O4	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O	Pheniramines	194.1265636
Diphenhydramine hydrochloride|C07784	290.1316922	-1	[M-H]-	PCHPORCSPXIHLZ-UHFFFAOYSA-N	C17H22ClNO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl	Diphenylmethanes	171.2620918
Diphenhydramine hydrochloride|C07784	312.1136922	-1	[M+Na-2H]-	PCHPORCSPXIHLZ-UHFFFAOYSA-N	C17H22ClNO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl	Diphenylmethanes	171.6248142
Diphenhydramine hydrochloride|C07784	336.1371922	-1	[M+HCOO]-	PCHPORCSPXIHLZ-UHFFFAOYSA-N	C17H22ClNO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl	Diphenylmethanes	172.1471255
Emedastine|C07785	301.2033617	-1	[M-H]-	KBUZBQVCBVDWKX-UHFFFAOYSA-N	C17H26N4O	CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C	Benzimidazoles	176.1575682
Emedastine|C07785	323.1853617	-1	[M+Na-2H]-	KBUZBQVCBVDWKX-UHFFFAOYSA-N	C17H26N4O	CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C	Benzimidazoles	176.2513644
Emedastine|C07785	347.2088617	-1	[M+HCOO]-	KBUZBQVCBVDWKX-UHFFFAOYSA-N	C17H26N4O	CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C	Benzimidazoles	176.4787688
Olopatadine|C07789	336.1604938	-1	[M-H]-	JBIMVDZLSHOPLA-LSCVHKIXSA-N	C21H23NO3	CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	Dibenzoxepines	187.3940658
Olopatadine|C07789	358.1424938	-1	[M+Na-2H]-	JBIMVDZLSHOPLA-LSCVHKIXSA-N	C21H23NO3	CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	Dibenzoxepines	187.294025
Olopatadine|C07789	382.1659938	-1	[M+HCOO]-	JBIMVDZLSHOPLA-LSCVHKIXSA-N	C21H23NO3	CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	Dibenzoxepines	187.328788
Phenindamine|C07790	260.1444498	-1	[M-H]-	ISFHAYSTHMVOJR-UHFFFAOYSA-N	C19H19N	CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4	Indenes and isoindenes	171.4916818
Phenindamine|C07790	282.1264498	-1	[M+Na-2H]-	ISFHAYSTHMVOJR-UHFFFAOYSA-N	C19H19N	CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4	Indenes and isoindenes	170.676767
Phenindamine|C07790	306.1499498	-1	[M+HCOO]-	ISFHAYSTHMVOJR-UHFFFAOYSA-N	C19H19N	CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4	Indenes and isoindenes	169.9097796
Naratriptan|C07792	334.1594482	-1	[M-H]-	AMKVXSZCKVJAGH-UHFFFAOYSA-N	C17H25N3O2S	CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	3-alkylindoles	181.5548653
Naratriptan|C07792	356.1414482	-1	[M+Na-2H]-	AMKVXSZCKVJAGH-UHFFFAOYSA-N	C17H25N3O2S	CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	3-alkylindoles	181.933173
Naratriptan|C07792	380.1649482	-1	[M+HCOO]-	AMKVXSZCKVJAGH-UHFFFAOYSA-N	C17H25N3O2S	CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	3-alkylindoles	182.4879768
Dihydroergotamine|C07798	582.2721696	-1	[M-H]-	LUZRJRNZXALNLM-JGRZULCMSA-N	C33H37N5O5	C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C	Ergotamines, dihydroergotamines, and derivatives	214.0910461
Dihydroergotamine|C07798	604.2541696	-1	[M+Na-2H]-	LUZRJRNZXALNLM-JGRZULCMSA-N	C33H37N5O5	C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C	Ergotamines, dihydroergotamines, and derivatives	216.0572504
Dihydroergotamine|C07798	628.2776696	-1	[M+HCOO]-	LUZRJRNZXALNLM-JGRZULCMSA-N	C33H37N5O5	C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C	Ergotamines, dihydroergotamines, and derivatives	218.3541294
Formoterol|C07805	343.1663074	-1	[M-H]-	BPZSYCZIITTYBL-UHFFFAOYSA-N	C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	Amphetamines and derivatives	183.8550338
Formoterol|C07805	365.1483074	-1	[M+Na-2H]-	BPZSYCZIITTYBL-UHFFFAOYSA-N	C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	Amphetamines and derivatives	184.2895798
Formoterol|C07805	389.1718074	-1	[M+HCOO]-	BPZSYCZIITTYBL-UHFFFAOYSA-N	C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	Amphetamines and derivatives	184.9052288
Pirbuterol|C07807	239.1400927	-1	[M-H]-	VQDBNKDJNJQRDG-UHFFFAOYSA-N	C12H20N2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	Hydroxypyridines	158.4820209
Pirbuterol|C07807	261.1220927	-1	[M+Na-2H]-	VQDBNKDJNJQRDG-UHFFFAOYSA-N	C12H20N2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	Hydroxypyridines	159.1431252
Pirbuterol|C07807	285.1455927	-1	[M+HCOO]-	VQDBNKDJNJQRDG-UHFFFAOYSA-N	C12H20N2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	Hydroxypyridines	159.977073
Flavoxate|C07809	390.1710585	-1	[M-H]-	SPIUTQOUKAMGCX-UHFFFAOYSA-N	C24H25NO4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4	Flavones	198.2248699
Flavoxate|C07809	412.1530585	-1	[M+Na-2H]-	SPIUTQOUKAMGCX-UHFFFAOYSA-N	C24H25NO4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4	Flavones	198.3522705
Flavoxate|C07809	436.1765585	-1	[M+HCOO]-	SPIUTQOUKAMGCX-UHFFFAOYSA-N	C24H25NO4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4	Flavones	198.6495688
Hexocyclium|C07811	316.2519889	-1	[M-H]-	ZRYHPQCHHOKSMD-UHFFFAOYSA-N	C20H33N2O	C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C	Aralkylamines	186.5312079
Hexocyclium|C07811	338.2339889	-1	[M+Na-2H]-	ZRYHPQCHHOKSMD-UHFFFAOYSA-N	C20H33N2O	C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C	Aralkylamines	187.3383354
Hexocyclium|C07811	362.2574889	-1	[M+HCOO]-	ZRYHPQCHHOKSMD-UHFFFAOYSA-N	C20H33N2O	C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C	Aralkylamines	188.3212534
Beclomethasone dipropionate|C07813	519.2154815	-1	[M-H]-	KUVIULQEHSCUHY-XYWKZLDCSA-N	C28H37ClO7	CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC	Gluco/mineralocorticoids, progestogins and derivatives	217.3000251
Beclomethasone dipropionate|C07813	541.1974815	-1	[M+Na-2H]-	KUVIULQEHSCUHY-XYWKZLDCSA-N	C28H37ClO7	CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC	Gluco/mineralocorticoids, progestogins and derivatives	219.4082263
Beclomethasone dipropionate|C07813	565.2209815	-1	[M+HCOO]-	KUVIULQEHSCUHY-XYWKZLDCSA-N	C28H37ClO7	CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC	Gluco/mineralocorticoids, progestogins and derivatives	221.8678483
Homatropine|C07814	274.1448437	-1	[M-H]-	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	C16H21NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O	Tropane alkaloids	168.8617892
Homatropine|C07814	296.1268437	-1	[M+Na-2H]-	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	C16H21NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O	Tropane alkaloids	168.8258667
Homatropine|C07814	320.1503437	-1	[M+HCOO]-	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	C16H21NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O	Tropane alkaloids	168.9078121
Fluticasone|C07815	443.1509152	-1	[M-H]-	MGNNYOODZCAHBA-GQKYHHCASA-N	C22H27F3O4S	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F	Androgens and derivatives	200.9516313
Fluticasone|C07815	465.1329152	-1	[M+Na-2H]-	MGNNYOODZCAHBA-GQKYHHCASA-N	C22H27F3O4S	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F	Androgens and derivatives	201.7195527
Fluticasone|C07815	489.1564152	-1	[M+HCOO]-	MGNNYOODZCAHBA-GQKYHHCASA-N	C22H27F3O4S	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F	Androgens and derivatives	202.7130652
Mometasone|C07816	425.129165	-1	[M-H]-	QLIIKPVHVRXHRI-CXSFZGCWSA-N	C22H28Cl2O4	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C	Gluco/mineralocorticoids, progestogins and derivatives	201.7953815
Mometasone|C07816	447.111165	-1	[M+Na-2H]-	QLIIKPVHVRXHRI-CXSFZGCWSA-N	C22H28Cl2O4	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C	Gluco/mineralocorticoids, progestogins and derivatives	202.6947395
Mometasone|C07816	471.134665	-1	[M+HCOO]-	QLIIKPVHVRXHRI-CXSFZGCWSA-N	C22H28Cl2O4	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C	Gluco/mineralocorticoids, progestogins and derivatives	203.8311896
Mometasone furoate|C07817	519.1346443	-1	[M-H]-	WOFMFGQZHJDGCX-ZULDAHANSA-N	C27H30Cl2O6	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C	Gluco/mineralocorticoids, progestogins and derivatives	217.0719415
Mometasone furoate|C07817	541.1166443	-1	[M+Na-2H]-	WOFMFGQZHJDGCX-ZULDAHANSA-N	C27H30Cl2O6	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C	Gluco/mineralocorticoids, progestogins and derivatives	218.5327911
Mometasone furoate|C07817	565.1401443	-1	[M+HCOO]-	WOFMFGQZHJDGCX-ZULDAHANSA-N	C27H30Cl2O6	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C	Gluco/mineralocorticoids, progestogins and derivatives	220.2853935
Mepenzolate|C07818	339.1839689	-1	[M-H]-	GKNPSSNBBWDAGH-UHFFFAOYSA-N	C21H26NO3	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	Diphenylmethanes	188.7976044
Mepenzolate|C07818	361.1659689	-1	[M+Na-2H]-	GKNPSSNBBWDAGH-UHFFFAOYSA-N	C21H26NO3	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	Diphenylmethanes	189.3998387
Mepenzolate|C07818	385.1894689	-1	[M+HCOO]-	GKNPSSNBBWDAGH-UHFFFAOYSA-N	C21H26NO3	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	Diphenylmethanes	190.1582773
Dyphylline|C07819	253.094205	-1	[M-H]-	KSCFJBIXMNOVSH-UHFFFAOYSA-N	C10H14N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	Xanthines	157.3661043
Dyphylline|C07819	275.076205	-1	[M+Na-2H]-	KSCFJBIXMNOVSH-UHFFFAOYSA-N	C10H14N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	Xanthines	157.4426484
Dyphylline|C07819	299.099705	-1	[M+HCOO]-	KSCFJBIXMNOVSH-UHFFFAOYSA-N	C10H14N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	Xanthines	157.6251905
Flumazenil|C07825	302.0946196	-1	[M-H]-	OFBIFZUFASYYRE-UHFFFAOYSA-N	C15H14FN3O3	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C	Imidazo[1,5-a][1,4]benzodiazepines	171.2928703
Flumazenil|C07825	324.0766196	-1	[M+Na-2H]-	OFBIFZUFASYYRE-UHFFFAOYSA-N	C15H14FN3O3	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C	Imidazo[1,5-a][1,4]benzodiazepines	170.8647576
Flumazenil|C07825	348.1001196	-1	[M+HCOO]-	OFBIFZUFASYYRE-UHFFFAOYSA-N	C15H14FN3O3	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C	Imidazo[1,5-a][1,4]benzodiazepines	170.5165764
Aprobarbital|C07826	209.0931424	-1	[M-H]-	UORJNBVJVRLXMQ-UHFFFAOYSA-N	C10H14N2O3	CC(C)C1(C(=O)NC(=O)NC1=O)CC=C	Barbituric acid derivatives	147.302546
Aprobarbital|C07826	231.0751424	-1	[M+Na-2H]-	UORJNBVJVRLXMQ-UHFFFAOYSA-N	C10H14N2O3	CC(C)C1(C(=O)NC(=O)NC1=O)CC=C	Barbituric acid derivatives	147.9536529
Aprobarbital|C07826	255.0986424	-1	[M+HCOO]-	UORJNBVJVRLXMQ-UHFFFAOYSA-N	C10H14N2O3	CC(C)C1(C(=O)NC(=O)NC1=O)CC=C	Barbituric acid derivatives	148.7573468
Butabarbital|C07827	211.1087925	-1	[M-H]-	ZRIHAIZYIMGOAB-UHFFFAOYSA-N	C10H16N2O3	CCC(C)C1(C(=O)NC(=O)NC1=O)CC	Barbituric acid derivatives	149.4436546
Butabarbital|C07827	233.0907925	-1	[M+Na-2H]-	ZRIHAIZYIMGOAB-UHFFFAOYSA-N	C10H16N2O3	CCC(C)C1(C(=O)NC(=O)NC1=O)CC	Barbituric acid derivatives	150.1550876
Butabarbital|C07827	257.1142925	-1	[M+HCOO]-	ZRIHAIZYIMGOAB-UHFFFAOYSA-N	C10H16N2O3	CCC(C)C1(C(=O)NC(=O)NC1=O)CC	Barbituric acid derivatives	151.0267172
Mephobarbital|C07829	245.0931424	-1	[M-H]-	ALARQZQTBTVLJV-UHFFFAOYSA-N	C13H14N2O3	CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2	Barbituric acid derivatives	158.3340109
Mephobarbital|C07829	267.0751424	-1	[M+Na-2H]-	ALARQZQTBTVLJV-UHFFFAOYSA-N	C13H14N2O3	CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2	Barbituric acid derivatives	158.3070672
Mephobarbital|C07829	291.0986424	-1	[M+HCOO]-	ALARQZQTBTVLJV-UHFFFAOYSA-N	C13H14N2O3	CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2	Barbituric acid derivatives	158.3853646
Ethinamate|C07832	166.0873288	-1	[M-H]-	GXRZIMHKGDIBEW-UHFFFAOYSA-N	C9H13NO2	C#CC1(CCCCC1)OC(=O)N	Ynones	136.9631923
Ethinamate|C07832	188.0693288	-1	[M+Na-2H]-	GXRZIMHKGDIBEW-UHFFFAOYSA-N	C9H13NO2	C#CC1(CCCCC1)OC(=O)N	Ynones	138.1486858
Ethinamate|C07832	212.0928288	-1	[M+HCOO]-	GXRZIMHKGDIBEW-UHFFFAOYSA-N	C9H13NO2	C#CC1(CCCCC1)OC(=O)N	Ynones	139.5220424
Ethchlorvynol|C07833	143.0268927	-1	[M-H]-	ZEHYJZXQEQOSON-AATRIKPKSA-N	C7H9ClO	CCC(/C=C/Cl)(C#C)O	Ynones	130.9155577
Ethchlorvynol|C07833	165.0088927	-1	[M+Na-2H]-	ZEHYJZXQEQOSON-AATRIKPKSA-N	C7H9ClO	CCC(/C=C/Cl)(C#C)O	Ynones	133.6840301
Ethchlorvynol|C07833	189.0323927	-1	[M+HCOO]-	ZEHYJZXQEQOSON-AATRIKPKSA-N	C7H9ClO	CCC(/C=C/Cl)(C#C)O	Ynones	136.7665044
Paraldehyde|C07834	131.0713443	-1	[M-H]-	SQYNKIJPMDEDEG-UHFFFAOYSA-N	C6H12O3	CC1OC(OC(O1)C)C	Trioxanes	126.3914973
Paraldehyde|C07834	153.0533443	-1	[M+Na-2H]-	SQYNKIJPMDEDEG-UHFFFAOYSA-N	C6H12O3	CC1OC(OC(O1)C)C	Trioxanes	128.7954906
Paraldehyde|C07834	177.0768443	-1	[M+HCOO]-	SQYNKIJPMDEDEG-UHFFFAOYSA-N	C6H12O3	CC1OC(OC(O1)C)C	Trioxanes	131.4758493
D-glycero-beta-D-manno-Heptose 7-phosphate|C07836	289.0329834	-1	[M-H]-	SDADNVAZGVDAIM-ZUHYCWGWSA-N	C7H15O10P	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O)OP(=O)(O)O	Monoalkyl phosphates	154.3307508
D-glycero-beta-D-manno-Heptose 7-phosphate|C07836	311.0149834	-1	[M+Na-2H]-	SDADNVAZGVDAIM-ZUHYCWGWSA-N	C7H15O10P	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O)OP(=O)(O)O	Monoalkyl phosphates	154.4244928
D-glycero-beta-D-manno-Heptose 7-phosphate|C07836	335.0384834	-1	[M+HCOO]-	SDADNVAZGVDAIM-ZUHYCWGWSA-N	C7H15O10P	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O)OP(=O)(O)O	Monoalkyl phosphates	154.6369037
Fomepizole|C07837	81.04579824	-1	[M-H]-	RIKMMFOAQPJVMX-UHFFFAOYSA-N	C4H6N2	CC1=CNN=C1	Pyrazoles	116.5898392
Fomepizole|C07837	103.0277982	-1	[M+Na-2H]-	RIKMMFOAQPJVMX-UHFFFAOYSA-N	C4H6N2	CC1=CNN=C1	Pyrazoles	120.4022182
Fomepizole|C07837	127.0512982	-1	[M+HCOO]-	RIKMMFOAQPJVMX-UHFFFAOYSA-N	C4H6N2	CC1=CNN=C1	Pyrazoles	124.6033288
D-glycero-beta-D-manno-Heptose 1-phosphate|C07838	289.0329834	-1	[M-H]-	KMEJCSKJXSBBAN-QTNLNCNHSA-N	C7H15O10P	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	153.4842716
D-glycero-beta-D-manno-Heptose 1-phosphate|C07838	311.0149834	-1	[M+Na-2H]-	KMEJCSKJXSBBAN-QTNLNCNHSA-N	C7H15O10P	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	153.563619
D-glycero-beta-D-manno-Heptose 1-phosphate|C07838	335.0384834	-1	[M+HCOO]-	KMEJCSKJXSBBAN-QTNLNCNHSA-N	C7H15O10P	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	153.7591361
Ethotoin|C07839	203.0825777	-1	[M-H]-	SZQIFWWUIBRPBZ-UHFFFAOYSA-N	C11H12N2O2	CCN1C(=O)C(NC1=O)C2=CC=CC=C2	Phenylhydantoins	147.53678
Ethotoin|C07839	225.0645777	-1	[M+Na-2H]-	SZQIFWWUIBRPBZ-UHFFFAOYSA-N	C11H12N2O2	CCN1C(=O)C(NC1=O)C2=CC=CC=C2	Phenylhydantoins	147.7271064
Ethotoin|C07839	249.0880777	-1	[M+HCOO]-	SZQIFWWUIBRPBZ-UHFFFAOYSA-N	C11H12N2O2	CCN1C(=O)C(NC1=O)C2=CC=CC=C2	Phenylhydantoins	148.0279361
Fosphenytoin|C07840	361.059473	-1	[M-H]-	XWLUWCNOOVRFPX-UHFFFAOYSA-N	C16H15N2O6P	C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3	Diphenylmethanes	178.8211273
Fosphenytoin|C07840	383.041473	-1	[M+Na-2H]-	XWLUWCNOOVRFPX-UHFFFAOYSA-N	C16H15N2O6P	C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3	Diphenylmethanes	178.4650385
Fosphenytoin|C07840	407.064973	-1	[M+HCOO]-	XWLUWCNOOVRFPX-UHFFFAOYSA-N	C16H15N2O6P	C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3	Diphenylmethanes	178.2134488
Levetiracetam|C07841	169.0982278	-1	[M-H]-	HPHUVLMMVZITSG-LURJTMIESA-N	C8H14N2O2	CC[C@@H](C(=O)N)N1CCCC1=O	Alpha amino acids and derivatives	135.3422498
Levetiracetam|C07841	191.0802278	-1	[M+Na-2H]-	HPHUVLMMVZITSG-LURJTMIESA-N	C8H14N2O2	CC[C@@H](C(=O)N)N1CCCC1=O	Alpha amino acids and derivatives	136.5561647
Levetiracetam|C07841	215.1037278	-1	[M+HCOO]-	HPHUVLMMVZITSG-LURJTMIESA-N	C8H14N2O2	CC[C@@H](C(=O)N)N1CCCC1=O	Alpha amino acids and derivatives	137.9553968
Ketamine hydrochloride|C07843	272.0614197	-1	[M-H]-	VCMGMSHEPQENPE-UHFFFAOYSA-N	C13H17Cl2NO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl	Chlorobenzenes	161.3317651
Ketamine hydrochloride|C07843	294.0434197	-1	[M+Na-2H]-	VCMGMSHEPQENPE-UHFFFAOYSA-N	C13H17Cl2NO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl	Chlorobenzenes	162.0546506
Ketamine hydrochloride|C07843	318.0669197	-1	[M+HCOO]-	VCMGMSHEPQENPE-UHFFFAOYSA-N	C13H17Cl2NO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl	Chlorobenzenes	162.954744
Methohexital|C07844	261.1244426	-1	[M-H]-	NZXKDOXHBHYTKP-UHFFFAOYSA-N	C14H18N2O3	CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	Barbituric acid derivatives	164.428759
Methohexital|C07844	283.1064426	-1	[M+Na-2H]-	NZXKDOXHBHYTKP-UHFFFAOYSA-N	C14H18N2O3	CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	Barbituric acid derivatives	164.7930558
Methohexital|C07844	307.1299426	-1	[M+HCOO]-	NZXKDOXHBHYTKP-UHFFFAOYSA-N	C14H18N2O3	CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	Barbituric acid derivatives	165.3101512
Thiamylal|C07846	253.101599	-1	[M-H]-	XLOMZPUITCYLMJ-UHFFFAOYSA-N	C12H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	Thiobarbituric acid derivatives	160.5914824
Thiamylal|C07846	275.083599	-1	[M+Na-2H]-	XLOMZPUITCYLMJ-UHFFFAOYSA-N	C12H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	Thiobarbituric acid derivatives	161.235048
Thiamylal|C07846	299.107099	-1	[M+HCOO]-	XLOMZPUITCYLMJ-UHFFFAOYSA-N	C12H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	Thiobarbituric acid derivatives	162.0490164
Methantheline|C07849	339.1839689	-1	[M-H]-	GZHFODJQISUKAY-UHFFFAOYSA-N	C21H26NO3	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13	Xanthenes	190.702072
Methantheline|C07849	361.1659689	-1	[M+Na-2H]-	GZHFODJQISUKAY-UHFFFAOYSA-N	C21H26NO3	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13	Xanthenes	191.2592807
Methantheline|C07849	385.1894689	-1	[M+HCOO]-	GZHFODJQISUKAY-UHFFFAOYSA-N	C21H26NO3	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13	Xanthenes	191.9693738
Oxyphencyclimine|C07851	343.202693	-1	[M-H]-	DUDKAZCAISNGQN-UHFFFAOYSA-N	C20H28N2O3	CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O	Hydropyrimidines	186.4021558
Oxyphencyclimine|C07851	365.184693	-1	[M+Na-2H]-	DUDKAZCAISNGQN-UHFFFAOYSA-N	C20H28N2O3	CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O	Hydropyrimidines	186.742114
Oxyphencyclimine|C07851	389.208193	-1	[M+HCOO]-	DUDKAZCAISNGQN-UHFFFAOYSA-N	C20H28N2O3	CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O	Hydropyrimidines	187.2579309
Propiverine|C07852	366.207444	-1	[M-H]-	QPCVHQBVMYCJOM-UHFFFAOYSA-N	C23H29NO3	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C	Diphenylmethanes	193.3304979
Propiverine|C07852	388.189444	-1	[M+Na-2H]-	QPCVHQBVMYCJOM-UHFFFAOYSA-N	C23H29NO3	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C	Diphenylmethanes	193.714274
Propiverine|C07852	412.212944	-1	[M+HCOO]-	QPCVHQBVMYCJOM-UHFFFAOYSA-N	C23H29NO3	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C	Diphenylmethanes	194.2818834
Clidinium|C07853	351.1839689	-1	[M-H]-	HOOSGZJRQIVJSZ-UHFFFAOYSA-N	C22H26NO3	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	Diphenylmethanes	190.9018284
Clidinium|C07853	373.1659689	-1	[M+Na-2H]-	HOOSGZJRQIVJSZ-UHFFFAOYSA-N	C22H26NO3	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	Diphenylmethanes	191.3951853
Clidinium|C07853	397.1894689	-1	[M+HCOO]-	HOOSGZJRQIVJSZ-UHFFFAOYSA-N	C22H26NO3	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	Diphenylmethanes	192.0361291
Tridihexethyl|C07861	317.2723901	-1	[M-H]-	NPRHVSBSZMAEIN-UHFFFAOYSA-N	C21H36NO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O	Aralkylamines	186.54269
Tridihexethyl|C07861	339.2543901	-1	[M+Na-2H]-	NPRHVSBSZMAEIN-UHFFFAOYSA-N	C21H36NO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O	Aralkylamines	187.5716929
Tridihexethyl|C07861	363.2778901	-1	[M+HCOO]-	NPRHVSBSZMAEIN-UHFFFAOYSA-N	C21H36NO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O	Aralkylamines	188.797008
Tridihexethyl iodide|C07862	444.1768631	-1	[M-H]-	VFEDLMLHAGASHB-UHFFFAOYSA-M	C21H36INO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[I-]	Aralkylamines	201.2152213
Tridihexethyl iodide|C07862	466.1588631	-1	[M+Na-2H]-	VFEDLMLHAGASHB-UHFFFAOYSA-M	C21H36INO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[I-]	Aralkylamines	203.0154916
Tridihexethyl iodide|C07862	490.1823631	-1	[M+HCOO]-	VFEDLMLHAGASHB-UHFFFAOYSA-M	C21H36INO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[I-]	Aralkylamines	205.0809655
Rabeprazole|C07864	358.1230627	-1	[M-H]-	YREYEVIYCVEVJK-UHFFFAOYSA-N	C18H21N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	Sulfinylbenzimidazoles	184.0542748
Rabeprazole|C07864	380.1050627	-1	[M+Na-2H]-	YREYEVIYCVEVJK-UHFFFAOYSA-N	C18H21N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	Sulfinylbenzimidazoles	184.1088037
Rabeprazole|C07864	404.1285627	-1	[M+HCOO]-	YREYEVIYCVEVJK-UHFFFAOYSA-N	C18H21N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	Sulfinylbenzimidazoles	184.3066285
Rabeprazole sodium|C07865	380.1050069	-1	[M-H]-	KRCQSTCYZUOBHN-UHFFFAOYSA-N	C18H20N3NaO3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]	NA	182.8080709
Rabeprazole sodium|C07865	402.0870069	-1	[M+Na-2H]-	KRCQSTCYZUOBHN-UHFFFAOYSA-N	C18H20N3NaO3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]	NA	183.0925085
Rabeprazole sodium|C07865	426.1105069	-1	[M+HCOO]-	KRCQSTCYZUOBHN-UHFFFAOYSA-N	C18H20N3NaO3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]	NA	183.5415185
Dolasetron|C07866	323.1400927	-1	[M-H]-	UKTAZPQNNNJVKR-UHFFFAOYSA-N	C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	Indolecarboxylic acids and derivatives	180.5277395
Dolasetron|C07866	345.1220927	-1	[M+Na-2H]-	UKTAZPQNNNJVKR-UHFFFAOYSA-N	C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	Indolecarboxylic acids and derivatives	180.0402805
Dolasetron|C07866	369.1455927	-1	[M+HCOO]-	UKTAZPQNNNJVKR-UHFFFAOYSA-N	C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	Indolecarboxylic acids and derivatives	179.644247
Metoclopramide|C07868	298.1327548	-1	[M-H]-	TTWJBBZEZQICBI-UHFFFAOYSA-N	C14H22ClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	Aminophenyl ethers	171.1715885
Metoclopramide|C07868	320.1147548	-1	[M+Na-2H]-	TTWJBBZEZQICBI-UHFFFAOYSA-N	C14H22ClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	Aminophenyl ethers	171.8092415
Metoclopramide|C07868	344.1382548	-1	[M+HCOO]-	TTWJBBZEZQICBI-UHFFFAOYSA-N	C14H22ClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	Aminophenyl ethers	172.6249063
Bismuth subsalicylate|C07870	361.9997074	-1	[M-H]-	QBWLKDFBINPHFT-UHFFFAOYSA-L	C7H6BiO4	C1=CC=C2C(=C1)C(=O)O[Bi]O2.O	NA	153.4205739
Bismuth subsalicylate|C07870	383.9817074	-1	[M+Na-2H]-	QBWLKDFBINPHFT-UHFFFAOYSA-L	C7H6BiO4	C1=CC=C2C(=C1)C(=O)O[Bi]O2.O	NA	155.0904557
Bismuth subsalicylate|C07870	408.0052074	-1	[M+HCOO]-	QBWLKDFBINPHFT-UHFFFAOYSA-L	C7H6BiO4	C1=CC=C2C(=C1)C(=O)O[Bi]O2.O	NA	156.9974249
Difenoxin|C07871	423.2077784	-1	[M-H]-	UFIVBRCCIRTJTN-UHFFFAOYSA-N	C28H28N2O2	C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylacetonitriles	203.9861809
Difenoxin|C07871	445.1897784	-1	[M+Na-2H]-	UFIVBRCCIRTJTN-UHFFFAOYSA-N	C28H28N2O2	C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylacetonitriles	203.871327
Difenoxin|C07871	469.2132784	-1	[M+HCOO]-	UFIVBRCCIRTJTN-UHFFFAOYSA-N	C28H28N2O2	C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylacetonitriles	203.9060754
Diphenoxylate|C07872	451.2390785	-1	[M-H]-	HYPPXZBJBPSRLK-UHFFFAOYSA-N	C30H32N2O2	CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	Diphenylacetonitriles	210.1175533
Diphenoxylate|C07872	473.2210785	-1	[M+Na-2H]-	HYPPXZBJBPSRLK-UHFFFAOYSA-N	C30H32N2O2	CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	Diphenylacetonitriles	210.2980251
Diphenoxylate|C07872	497.2445785	-1	[M+HCOO]-	HYPPXZBJBPSRLK-UHFFFAOYSA-N	C30H32N2O2	CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	Diphenylacetonitriles	210.6591297
1,4-Bis(2-ethylhexyl) sulfosuccinate|C07874	421.2265249	-1	[M-H]-	HNSDLXPSAYFUHK-UHFFFAOYSA-N	C20H38O7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	Fatty acid esters	196.4706224
1,4-Bis(2-ethylhexyl) sulfosuccinate|C07874	443.2085249	-1	[M+Na-2H]-	HNSDLXPSAYFUHK-UHFFFAOYSA-N	C20H38O7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	Fatty acid esters	198.2154055
1,4-Bis(2-ethylhexyl) sulfosuccinate|C07874	467.2320249	-1	[M+HCOO]-	HNSDLXPSAYFUHK-UHFFFAOYSA-N	C20H38O7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	Fatty acid esters	200.2718469
Butamben|C07875	192.1029788	-1	[M-H]-	IUWVALYLNVXWKX-UHFFFAOYSA-N	C11H15NO2	CCCCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	147.2303985
Butamben|C07875	214.0849788	-1	[M+Na-2H]-	IUWVALYLNVXWKX-UHFFFAOYSA-N	C11H15NO2	CCCCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	148.0990281
Butamben|C07875	238.1084788	-1	[M+HCOO]-	IUWVALYLNVXWKX-UHFFFAOYSA-N	C11H15NO2	CCCCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	149.1385921
Chloroprocaine|C07877	269.1062057	-1	[M-H]-	VDANGULDQQJODZ-UHFFFAOYSA-N	C13H19ClN2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl	Benzoic acid esters	163.7873635
Chloroprocaine|C07877	291.0882057	-1	[M+Na-2H]-	VDANGULDQQJODZ-UHFFFAOYSA-N	C13H19ClN2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl	Benzoic acid esters	164.3212372
Chloroprocaine|C07877	315.1117057	-1	[M+HCOO]-	VDANGULDQQJODZ-UHFFFAOYSA-N	C13H19ClN2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl	Benzoic acid esters	165.0154546
Dibucaine|C07879	342.2186774	-1	[M-H]-	PUFQVTATUTYEAL-UHFFFAOYSA-N	C20H29N3O2	CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC	Quinolones and derivatives	185.9028409
Dibucaine|C07879	364.2006774	-1	[M+Na-2H]-	PUFQVTATUTYEAL-UHFFFAOYSA-N	C20H29N3O2	CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC	Quinolones and derivatives	186.5381906
Dibucaine|C07879	388.2241774	-1	[M+HCOO]-	PUFQVTATUTYEAL-UHFFFAOYSA-N	C20H29N3O2	CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC	Quinolones and derivatives	187.3747191
Dyclonine|C07881	288.1968793	-1	[M-H]-	BZEWSEKUUPWQDQ-UHFFFAOYSA-N	C18H27NO2	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2	Alkyl-phenylketones	174.4060496
Dyclonine|C07881	310.1788793	-1	[M+Na-2H]-	BZEWSEKUUPWQDQ-UHFFFAOYSA-N	C18H27NO2	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2	Alkyl-phenylketones	174.9582265
Dyclonine|C07881	334.2023793	-1	[M+HCOO]-	BZEWSEKUUPWQDQ-UHFFFAOYSA-N	C18H27NO2	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2	Alkyl-phenylketones	175.6954154
Brimonidine|C07886	290.0046575	-1	[M-H]-	XYLJNLCSTIOKRM-UHFFFAOYSA-N	C11H10BrN5	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	Quinoxalines	156.7518198
Brimonidine|C07886	311.9866575	-1	[M+Na-2H]-	XYLJNLCSTIOKRM-UHFFFAOYSA-N	C11H10BrN5	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	Quinoxalines	156.7221251
Brimonidine|C07886	336.0101575	-1	[M+HCOO]-	XYLJNLCSTIOKRM-UHFFFAOYSA-N	C11H10BrN5	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	Quinoxalines	156.7921815
Cyclophosphamide|C07888	259.0175198	-1	[M-H]-	CMSMOCZEIVJLDB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CNP(=O)(OC1)N(CCCl)CCCl	Nitrogen mustard compounds	150.3692552
Cyclophosphamide|C07888	280.9995198	-1	[M+Na-2H]-	CMSMOCZEIVJLDB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CNP(=O)(OC1)N(CCCl)CCCl	Nitrogen mustard compounds	151.5269589
Cyclophosphamide|C07888	305.0230198	-1	[M+HCOO]-	CMSMOCZEIVJLDB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CNP(=O)(OC1)N(CCCl)CCCl	Nitrogen mustard compounds	152.8798159
Mephentermine|C07889	162.1287997	-1	[M-H]-	RXQCGGRTAILOIN-UHFFFAOYSA-N	C11H17N	CC(C)(CC1=CC=CC=C1)NC	Amphetamines and derivatives	139.7981338
Mephentermine|C07889	184.1107997	-1	[M+Na-2H]-	RXQCGGRTAILOIN-UHFFFAOYSA-N	C11H17N	CC(C)(CC1=CC=CC=C1)NC	Amphetamines and derivatives	141.062223
Mephentermine|C07889	208.1342997	-1	[M+HCOO]-	RXQCGGRTAILOIN-UHFFFAOYSA-N	C11H17N	CC(C)(CC1=CC=CC=C1)NC	Amphetamines and derivatives	142.5288179
Midodrine|C07890	253.1193572	-1	[M-H]-	PTKSEFOSCHHMPD-UHFFFAOYSA-N	C12H18N2O4	COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	Dimethoxybenzenes	159.7564635
Midodrine|C07890	275.1013572	-1	[M+Na-2H]-	PTKSEFOSCHHMPD-UHFFFAOYSA-N	C12H18N2O4	COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	Dimethoxybenzenes	160.248336
Midodrine|C07890	299.1248572	-1	[M+HCOO]-	PTKSEFOSCHHMPD-UHFFFAOYSA-N	C12H18N2O4	COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	Dimethoxybenzenes	160.8951899
Pramoxine|C07892	292.1917939	-1	[M-H]-	DQKXQSGTHWVTAD-UHFFFAOYSA-N	C17H27NO3	CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2	Phenol ethers	172.8024259
Pramoxine|C07892	314.1737939	-1	[M+Na-2H]-	DQKXQSGTHWVTAD-UHFFFAOYSA-N	C17H27NO3	CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2	Phenol ethers	173.3737546
Pramoxine|C07892	338.1972939	-1	[M+HCOO]-	DQKXQSGTHWVTAD-UHFFFAOYSA-N	C17H27NO3	CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2	Phenol ethers	174.1251674
Procaine hydrochloride|C07894	271.1218558	-1	[M-H]-	HCBIBCJNVBAKAB-UHFFFAOYSA-N	C13H21ClN2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl	Benzoic acid esters	164.2121617
Procaine hydrochloride|C07894	293.1038558	-1	[M+Na-2H]-	HCBIBCJNVBAKAB-UHFFFAOYSA-N	C13H21ClN2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl	Benzoic acid esters	165.2271896
Procaine hydrochloride|C07894	317.1273558	-1	[M+HCOO]-	HCBIBCJNVBAKAB-UHFFFAOYSA-N	C13H21ClN2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl	Benzoic acid esters	166.4467588
Propoxycaine|C07895	293.1870429	-1	[M-H]-	CAJIGINSTLKQMM-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC	Benzoic acid esters	173.127334
Propoxycaine|C07895	315.1690429	-1	[M+Na-2H]-	CAJIGINSTLKQMM-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC	Benzoic acid esters	173.7880682
Propoxycaine|C07895	339.1925429	-1	[M+HCOO]-	CAJIGINSTLKQMM-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC	Benzoic acid esters	174.6340951
Naphazoline hydrochloride|C07898	245.0850763	-1	[M-H]-	DJDFFEBSKJCGHC-UHFFFAOYSA-N	C14H15ClN2	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	157.178287
Naphazoline hydrochloride|C07898	267.0670763	-1	[M+Na-2H]-	DJDFFEBSKJCGHC-UHFFFAOYSA-N	C14H15ClN2	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	157.3088549
Naphazoline hydrochloride|C07898	291.0905763	-1	[M+HCOO]-	DJDFFEBSKJCGHC-UHFFFAOYSA-N	C14H15ClN2	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	157.5580031
Pemoline|C07899	175.0512776	-1	[M-H]-	NRNCYVBFPDDJNE-UHFFFAOYSA-N	C9H8N2O2	C1=CC=C(C=C1)C2C(=O)N=C(O2)N	Benzene and substituted derivatives	136.8297206
Pemoline|C07899	197.0332776	-1	[M+Na-2H]-	NRNCYVBFPDDJNE-UHFFFAOYSA-N	C9H8N2O2	C1=CC=C(C=C1)C2C(=O)N=C(O2)N	Benzene and substituted derivatives	137.2242538
Pemoline|C07899	221.0567776	-1	[M+HCOO]-	NRNCYVBFPDDJNE-UHFFFAOYSA-N	C9H8N2O2	C1=CC=C(C=C1)C2C(=O)N=C(O2)N	Benzene and substituted derivatives	137.7356292
Phendimetrazine|C07904	190.1237143	-1	[M-H]-	MFOCDFTXLCYLKU-CMPLNLGQSA-N	C12H17NO	C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2	Phenylmorpholines	147.9694641
Phendimetrazine|C07904	212.1057143	-1	[M+Na-2H]-	MFOCDFTXLCYLKU-CMPLNLGQSA-N	C12H17NO	C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2	Phenylmorpholines	148.4911381
Phendimetrazine|C07904	236.1292143	-1	[M+HCOO]-	MFOCDFTXLCYLKU-CMPLNLGQSA-N	C12H17NO	C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2	Phenylmorpholines	149.1557603
Leflunomide|C07905	269.0543123	-1	[M-H]-	VHOGYURTWQBHIL-UHFFFAOYSA-N	C12H9F3N2O2	CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F	Aromatic anilides	156.8615252
Leflunomide|C07905	291.0363123	-1	[M+Na-2H]-	VHOGYURTWQBHIL-UHFFFAOYSA-N	C12H9F3N2O2	CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F	Aromatic anilides	156.3749916
Leflunomide|C07905	315.0598123	-1	[M+HCOO]-	VHOGYURTWQBHIL-UHFFFAOYSA-N	C12H9F3N2O2	CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F	Aromatic anilides	155.9483789
Levamisole hydrochloride|C07906	239.0414972	-1	[M-H]-	LAZPBGZRMVRFKY-HNCPQSOCSA-N	C11H13ClN2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl	Imidazothiazoles	152.4964104
Levamisole hydrochloride|C07906	261.0234972	-1	[M+Na-2H]-	LAZPBGZRMVRFKY-HNCPQSOCSA-N	C11H13ClN2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl	Imidazothiazoles	152.8564192
Levamisole hydrochloride|C07906	285.0469972	-1	[M+HCOO]-	LAZPBGZRMVRFKY-HNCPQSOCSA-N	C11H13ClN2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl	Imidazothiazoles	153.3481426
Mycophenolate mofetil|C07908	432.2027526	-1	[M-H]-	RTGDFNSFWBGLEC-SYZQJQIISA-N	C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC	Phthalides	205.398979
Mycophenolate mofetil|C07908	454.1847526	-1	[M+Na-2H]-	RTGDFNSFWBGLEC-SYZQJQIISA-N	C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC	Phthalides	206.5430071
Mycophenolate mofetil|C07908	478.2082526	-1	[M+HCOO]-	RTGDFNSFWBGLEC-SYZQJQIISA-N	C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC	Phthalides	207.9539936
Sirolimus|C07909	912.5478422	-1	[M-H]-	QFJCIRLUMZQUOT-XRDCAIOLSA-N	C51H79NO13	C[C@@H]1CCC2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC	Macrolide lactams	267.6159682
Sirolimus|C07909	934.5298422	-1	[M+Na-2H]-	QFJCIRLUMZQUOT-XRDCAIOLSA-N	C51H79NO13	C[C@@H]1CCC2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC	Macrolide lactams	275.3351098
Sirolimus|C07909	958.5533422	-1	[M+HCOO]-	QFJCIRLUMZQUOT-XRDCAIOLSA-N	C51H79NO13	C[C@@H]1CCC2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC	Macrolide lactams	283.7842512
Thalidomide|C07910	257.0567569	-1	[M-H]-	UEJJHQNACJXSKW-UHFFFAOYSA-N	C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	Phthalimides	158.4953156
Thalidomide|C07910	279.0387569	-1	[M+Na-2H]-	UEJJHQNACJXSKW-UHFFFAOYSA-N	C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	Phthalimides	157.950317
Thalidomide|C07910	303.0622569	-1	[M+HCOO]-	UEJJHQNACJXSKW-UHFFFAOYSA-N	C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	Phthalimides	157.4599714
Tetrahydrozoline|C07912	199.1240486	-1	[M-H]-	BYJAVTDNIXVSPW-UHFFFAOYSA-N	C13H16N2	C1CC(C2=CC=CC=C2C1)C3=NCCN3	Tetralins	151.1946393
Tetrahydrozoline|C07912	221.1060486	-1	[M+Na-2H]-	BYJAVTDNIXVSPW-UHFFFAOYSA-N	C13H16N2	C1CC(C2=CC=CC=C2C1)C3=NCCN3	Tetralins	151.2122208
Tetrahydrozoline|C07912	245.1295486	-1	[M+HCOO]-	BYJAVTDNIXVSPW-UHFFFAOYSA-N	C13H16N2	C1CC(C2=CC=CC=C2C1)C3=NCCN3	Tetralins	151.3273694
Xylometazoline|C07913	243.186649	-1	[M-H]-	HUCJFAOMUPXHDK-UHFFFAOYSA-N	C16H24N2	CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C	Phenylpropanes	167.9818567
Xylometazoline|C07913	265.168649	-1	[M+Na-2H]-	HUCJFAOMUPXHDK-UHFFFAOYSA-N	C16H24N2	CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C	Phenylpropanes	168.2025297
Xylometazoline|C07913	289.192149	-1	[M+HCOO]-	HUCJFAOMUPXHDK-UHFFFAOYSA-N	C16H24N2	CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C	Phenylpropanes	168.5626172
Metipranolol|C07915	308.1867086	-1	[M-H]-	BQIPXWYNLPYNHW-UHFFFAOYSA-N	C17H27NO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O	Phenol esters	179.6659226
Metipranolol|C07915	330.1687086	-1	[M+Na-2H]-	BQIPXWYNLPYNHW-UHFFFAOYSA-N	C17H27NO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O	Phenol esters	180.428
Metipranolol|C07915	354.1922086	-1	[M+HCOO]-	BQIPXWYNLPYNHW-UHFFFAOYSA-N	C17H27NO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O	Phenol esters	181.39139
Metocurine|C07919	651.3439376	-1	[M-H]-	JFXBEKISTKFVAB-AJQTZOPKSA-N	C40H48N2O6	C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C	Diarylethers	235.2434815
Metocurine|C07919	673.3259376	-1	[M+Na-2H]-	JFXBEKISTKFVAB-AJQTZOPKSA-N	C40H48N2O6	C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C	Diarylethers	236.3838397
Metocurine|C07919	697.3494376	-1	[M+HCOO]-	JFXBEKISTKFVAB-AJQTZOPKSA-N	C40H48N2O6	C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C	Diarylethers	237.6560768
Metyrosine|C07921	194.0822434	-1	[M-H]-	NHTGHBARYWONDQ-JTQLQIEISA-N	C10H13NO3	C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N	Phenylpropanoic acids	143.2393625
Metyrosine|C07921	216.0642434	-1	[M+Na-2H]-	NHTGHBARYWONDQ-JTQLQIEISA-N	C10H13NO3	C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N	Phenylpropanoic acids	143.9763475
Metyrosine|C07921	240.0877434	-1	[M+HCOO]-	NHTGHBARYWONDQ-JTQLQIEISA-N	C10H13NO3	C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N	Phenylpropanoic acids	144.8724151
Carisoprodol|C07927	259.1663074	-1	[M-H]-	OFZCIYFFPZCNJE-UHFFFAOYSA-N	C12H24N2O4	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	Carbamate esters	163.131018
Carisoprodol|C07927	281.1483074	-1	[M+Na-2H]-	OFZCIYFFPZCNJE-UHFFFAOYSA-N	C12H24N2O4	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	Carbamate esters	164.2229456
Carisoprodol|C07927	305.1718074	-1	[M+HCOO]-	OFZCIYFFPZCNJE-UHFFFAOYSA-N	C12H24N2O4	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	Carbamate esters	165.5267846
Chlorphenesin|C07928	201.032372	-1	[M-H]-	MXOAEAUPQDYUQM-UHFFFAOYSA-N	C9H11ClO3	C1=CC(=CC=C1OCC(CO)O)Cl	Phenol ethers	142.5005515
Chlorphenesin|C07928	223.014372	-1	[M+Na-2H]-	MXOAEAUPQDYUQM-UHFFFAOYSA-N	C9H11ClO3	C1=CC(=CC=C1OCC(CO)O)Cl	Phenol ethers	143.5011477
Chlorphenesin|C07928	247.037872	-1	[M+HCOO]-	MXOAEAUPQDYUQM-UHFFFAOYSA-N	C9H11ClO3	C1=CC(=CC=C1OCC(CO)O)Cl	Phenol ethers	144.6757196
Chlorphenesin carbamate|C07930	244.0381856	-1	[M-H]-	SKPLBLUECSEIFO-UHFFFAOYSA-N	C10H12ClNO4	C1=CC(=CC=C1OCC(COC(=O)N)O)Cl	Phenol ethers	152.5775335
Chlorphenesin carbamate|C07930	266.0201856	-1	[M+Na-2H]-	SKPLBLUECSEIFO-UHFFFAOYSA-N	C10H12ClNO4	C1=CC(=CC=C1OCC(COC(=O)N)O)Cl	Phenol ethers	153.0560905
Chlorphenesin carbamate|C07930	290.0436856	-1	[M+HCOO]-	SKPLBLUECSEIFO-UHFFFAOYSA-N	C10H12ClNO4	C1=CC(=CC=C1OCC(COC(=O)N)O)Cl	Phenol ethers	153.6746939
Chlorzoxazone|C07931	167.9857561	-1	[M-H]-	TZFWDZFKRBELIQ-UHFFFAOYSA-N	C7H4ClNO2	C1=CC2=C(C=C1Cl)NC(=O)O2	Benzoxazolones	127.6243443
Chlorzoxazone|C07931	189.9677561	-1	[M+Na-2H]-	TZFWDZFKRBELIQ-UHFFFAOYSA-N	C7H4ClNO2	C1=CC2=C(C=C1Cl)NC(=O)O2	Benzoxazolones	128.4295601
Chlorzoxazone|C07931	213.9912561	-1	[M+HCOO]-	TZFWDZFKRBELIQ-UHFFFAOYSA-N	C7H4ClNO2	C1=CC2=C(C=C1Cl)NC(=O)O2	Benzoxazolones	129.3747781
Dantrolene sodium anhydrous|C07933	335.0397637	-1	[M-H]-	KSRLIXGNPXAZHD-HAZZGOGXSA-M	C14H9N4NaO5	C1C(=O)N=C(N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].[Na+]	NA	169.243796
Dantrolene sodium anhydrous|C07933	357.0217637	-1	[M+Na-2H]-	KSRLIXGNPXAZHD-HAZZGOGXSA-M	C14H9N4NaO5	C1C(=O)N=C(N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].[Na+]	NA	168.7099489
Dantrolene sodium anhydrous|C07933	381.0452637	-1	[M+HCOO]-	KSRLIXGNPXAZHD-HAZZGOGXSA-M	C14H9N4NaO5	C1C(=O)N=C(N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].[Na+]	NA	168.2601546
Metaxalone|C07934	220.0978935	-1	[M-H]-	IMWZZHHPURKASS-UHFFFAOYSA-N	C12H15NO3	CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	Phenol ethers	153.2258694
Metaxalone|C07934	242.0798935	-1	[M+Na-2H]-	IMWZZHHPURKASS-UHFFFAOYSA-N	C12H15NO3	CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	Phenol ethers	153.3203547
Metaxalone|C07934	266.1033935	-1	[M+HCOO]-	IMWZZHHPURKASS-UHFFFAOYSA-N	C12H15NO3	CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	Phenol ethers	153.5211757
Orphenadrine|C07935	268.1706645	-1	[M-H]-	QVYRGXJJSLMXQH-UHFFFAOYSA-N	C18H23NO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	Diphenylmethanes	172.086266
Orphenadrine|C07935	290.1526645	-1	[M+Na-2H]-	QVYRGXJJSLMXQH-UHFFFAOYSA-N	C18H23NO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	Diphenylmethanes	171.9778327
Orphenadrine|C07935	314.1761645	-1	[M+HCOO]-	QVYRGXJJSLMXQH-UHFFFAOYSA-N	C18H23NO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	Diphenylmethanes	171.9854827
Riluzole|C07937	233.0001685	-1	[M-H]-	FTALBRSUTCGOEG-UHFFFAOYSA-N	C8H5F3N2OS	C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N	Benzothiazoles	139.2976304
Riluzole|C07937	254.9821685	-1	[M+Na-2H]-	FTALBRSUTCGOEG-UHFFFAOYSA-N	C8H5F3N2OS	C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N	Benzothiazoles	138.9932278
Riluzole|C07937	279.0056685	-1	[M+HCOO]-	FTALBRSUTCGOEG-UHFFFAOYSA-N	C8H5F3N2OS	C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N	Benzothiazoles	138.7459563
Amantadine hydrochloride|C07939	186.1054774	-1	[M-H]-	WOLHOYHSEKDWQH-UHFFFAOYSA-N	C10H18ClN	C1C2CC3CC1CC(C2)(C3)N.Cl	Monoalkylamines	141.2931456
Amantadine hydrochloride|C07939	208.0874774	-1	[M+Na-2H]-	WOLHOYHSEKDWQH-UHFFFAOYSA-N	C10H18ClN	C1C2CC3CC1CC(C2)(C3)N.Cl	Monoalkylamines	142.3632657
Amantadine hydrochloride|C07939	232.1109774	-1	[M+HCOO]-	WOLHOYHSEKDWQH-UHFFFAOYSA-N	C10H18ClN	C1C2CC3CC1CC(C2)(C3)N.Cl	Monoalkylamines	143.6135983
Biperiden|C07941	310.2176148	-1	[M-H]-	YSXKPIUOCJLQIE-UHFFFAOYSA-N	C21H29NO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	Aralkylamines	182.1554167
Biperiden|C07941	332.1996148	-1	[M+Na-2H]-	YSXKPIUOCJLQIE-UHFFFAOYSA-N	C21H29NO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	Aralkylamines	182.220816
Biperiden|C07941	356.2231148	-1	[M+HCOO]-	YSXKPIUOCJLQIE-UHFFFAOYSA-N	C21H29NO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	Aralkylamines	182.4328416
Entacapone|C07943	304.0938707	-1	[M-H]-	JRURYQJSLYLRLN-BJMVGYQFSA-N	C14H15N3O5	CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N	Hydroxycinnamic acids and derivatives	169.2097039
Entacapone|C07943	326.0758707	-1	[M+Na-2H]-	JRURYQJSLYLRLN-BJMVGYQFSA-N	C14H15N3O5	CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N	Hydroxycinnamic acids and derivatives	169.138693
Entacapone|C07943	350.0993707	-1	[M+HCOO]-	JRURYQJSLYLRLN-BJMVGYQFSA-N	C14H15N3O5	CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N	Hydroxycinnamic acids and derivatives	169.1831226
Tolcapone|C07949	272.0564225	-1	[M-H]-	MIQPIUSUKVNLNT-UHFFFAOYSA-N	C14H11NO5	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	Benzophenones	158.9104776
Tolcapone|C07949	294.0384225	-1	[M+Na-2H]-	MIQPIUSUKVNLNT-UHFFFAOYSA-N	C14H11NO5	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	Benzophenones	158.2326018
Tolcapone|C07949	318.0619225	-1	[M+HCOO]-	MIQPIUSUKVNLNT-UHFFFAOYSA-N	C14H11NO5	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	Benzophenones	157.6133974
Chlorpromazine hydrochloride|C07952	353.0651252	-1	[M-H]-	FBSMERQALIEGJT-UHFFFAOYSA-N	C17H20Cl2N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl	Phenothiazines	176.1414381
Chlorpromazine hydrochloride|C07952	375.0471252	-1	[M+Na-2H]-	FBSMERQALIEGJT-UHFFFAOYSA-N	C17H20Cl2N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl	Phenothiazines	175.960191
Chlorpromazine hydrochloride|C07952	399.0706252	-1	[M+HCOO]-	FBSMERQALIEGJT-UHFFFAOYSA-N	C17H20Cl2N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl	Phenothiazines	175.8864892
Chlorprothixene|C07953	314.0775484	-1	[M-H]-	WSPOMRSOLSGNFJ-AUWJEWJLSA-N	C18H18ClNS	CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Thioxanthenes	173.8576441
Chlorprothixene|C07953	336.0595484	-1	[M+Na-2H]-	WSPOMRSOLSGNFJ-AUWJEWJLSA-N	C18H18ClNS	CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Thioxanthenes	173.3159519
Chlorprothixene|C07953	360.0830484	-1	[M+HCOO]-	WSPOMRSOLSGNFJ-AUWJEWJLSA-N	C18H18ClNS	CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Thioxanthenes	172.8557217
Fluphenazine enanthate|C07955	548.2563834	-1	[M-H]-	LRWSFOSWNAQHHW-UHFFFAOYSA-N	C29H38F3N3O2S	CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	211.6067839
Fluphenazine enanthate|C07955	570.2383834	-1	[M+Na-2H]-	LRWSFOSWNAQHHW-UHFFFAOYSA-N	C29H38F3N3O2S	CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	213.4715201
Fluphenazine enanthate|C07955	594.2618834	-1	[M+HCOO]-	LRWSFOSWNAQHHW-UHFFFAOYSA-N	C29H38F3N3O2S	CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	215.6612314
Fluphenazine depot|C07956	590.3033337	-1	[M-H]-	VIQCGTZFEYDQMR-UHFFFAOYSA-N	C32H44F3N3O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	NA	218.057794
Fluphenazine depot|C07956	612.2853337	-1	[M+Na-2H]-	VIQCGTZFEYDQMR-UHFFFAOYSA-N	C32H44F3N3O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	NA	221.0818892
Fluphenazine depot|C07956	636.3088337	-1	[M+HCOO]-	VIQCGTZFEYDQMR-UHFFFAOYSA-N	C32H44F3N3O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	NA	224.5321676
Lithium carbonate|C07964	73.00945296	-1	[M-H]-	XGZVUEUWXADBQD-UHFFFAOYSA-L	CLi2O3	[Li+].[Li+].C(=O)([O-])[O-]	NA	43.08237929
Lithium carbonate|C07964	94.99145296	-1	[M+Na-2H]-	XGZVUEUWXADBQD-UHFFFAOYSA-L	CLi2O3	[Li+].[Li+].C(=O)([O-])[O-]	NA	48.9179468
Lithium carbonate|C07964	119.014953	-1	[M+HCOO]-	XGZVUEUWXADBQD-UHFFFAOYSA-L	CLi2O3	[Li+].[Li+].C(=O)([O-])[O-]	NA	55.30789824
Tirofiban|C07965	439.2271935	-1	[M-H]-	COKMIXFXJJXBQG-NRFANRHFSA-N	C22H36N2O5S	CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O	Phenylalanine and derivatives	196.0969296
Tirofiban|C07965	461.2091935	-1	[M+Na-2H]-	COKMIXFXJJXBQG-NRFANRHFSA-N	C22H36N2O5S	CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O	Phenylalanine and derivatives	197.606193
Tirofiban|C07965	485.2326935	-1	[M+HCOO]-	COKMIXFXJJXBQG-NRFANRHFSA-N	C22H36N2O5S	CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O	Phenylalanine and derivatives	199.4086889
Cerivastatin|C07966	458.2348017	-1	[M-H]-	SEERZIQQUAZTOL-ANMDKAQQSA-N	C26H34FNO5	CC(C)C1=C(C(=C(C(=N1)C(C)C)/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)COC	Phenylpyridines	214.2390682
Cerivastatin|C07966	480.2168017	-1	[M+Na-2H]-	SEERZIQQUAZTOL-ANMDKAQQSA-N	C26H34FNO5	CC(C)C1=C(C(=C(C(=N1)C(C)C)/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)COC	Phenylpyridines	215.8352972
Cerivastatin|C07966	504.2403017	-1	[M+HCOO]-	SEERZIQQUAZTOL-ANMDKAQQSA-N	C26H34FNO5	CC(C)C1=C(C(=C(C(=N1)C(C)C)/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)COC	Phenylpyridines	217.7426768
Bithionol|C07967	352.8769612	-1	[M-H]-	JFIOVJDNOJYLKP-UHFFFAOYSA-N	C12H6Cl4O2S	C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl	Diarylthioethers	138.3581367
Bithionol|C07967	374.8589612	-1	[M+Na-2H]-	JFIOVJDNOJYLKP-UHFFFAOYSA-N	C12H6Cl4O2S	C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl	Diarylthioethers	137.2814925
Bithionol|C07967	398.8824612	-1	[M+HCOO]-	JFIOVJDNOJYLKP-UHFFFAOYSA-N	C12H6Cl4O2S	C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl	Diarylthioethers	136.2206326
Diethylcarbamazine|C07968	198.1611625	-1	[M-H]-	RCKMWOKWVGPNJF-UHFFFAOYSA-N	C10H21N3O	CCN(CC)C(=O)N1CCN(CC1)C	Piperazine carboxamides	148.4424715
Diethylcarbamazine|C07968	220.1431625	-1	[M+Na-2H]-	RCKMWOKWVGPNJF-UHFFFAOYSA-N	C10H21N3O	CCN(CC)C(=O)N1CCN(CC1)C	Piperazine carboxamides	149.684607
Diethylcarbamazine|C07968	244.1666625	-1	[M+HCOO]-	RCKMWOKWVGPNJF-UHFFFAOYSA-N	C10H21N3O	CCN(CC)C(=O)N1CCN(CC1)C	Piperazine carboxamides	151.1283967
Metrifonate|C07971	254.9152785	-1	[M-H]-	NFACJZMKEDPNKN-UHFFFAOYSA-N	C4H8Cl3O4P	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	Dialkyl alkylphosphonates	144.2160976
Metrifonate|C07971	276.8972785	-1	[M+Na-2H]-	NFACJZMKEDPNKN-UHFFFAOYSA-N	C4H8Cl3O4P	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	Dialkyl alkylphosphonates	146.1806535
Metrifonate|C07971	300.9207785	-1	[M+HCOO]-	NFACJZMKEDPNKN-UHFFFAOYSA-N	C4H8Cl3O4P	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	Dialkyl alkylphosphonates	148.395158
Piperazine|C07973	85.0770984	-1	[M-H]-	GLUUGHFHXGJENI-UHFFFAOYSA-N	C4H10N2	C1CNCCN1	Piperazines	119.8809742
Piperazine|C07973	107.0590984	-1	[M+Na-2H]-	GLUUGHFHXGJENI-UHFFFAOYSA-N	C4H10N2	C1CNCCN1	Piperazines	123.8039286
Piperazine|C07973	131.0825984	-1	[M+HCOO]-	GLUUGHFHXGJENI-UHFFFAOYSA-N	C4H10N2	C1CNCCN1	Piperazines	128.1268996
Imipramine hydrochloride|C07982	315.1633267	-1	[M-H]-	XZZXIYZZBJDEEP-UHFFFAOYSA-N	C19H25ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	Dibenzazepines	181.7027809
Imipramine hydrochloride|C07982	337.1453267	-1	[M+Na-2H]-	XZZXIYZZBJDEEP-UHFFFAOYSA-N	C19H25ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	Dibenzazepines	181.9574223
Imipramine hydrochloride|C07982	361.1688267	-1	[M+HCOO]-	XZZXIYZZBJDEEP-UHFFFAOYSA-N	C19H25ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	Dibenzazepines	182.3723617
Magnesium salicylate|C07995	297.0254798	-1	[M-H]-	MQHWFIOJQSCFNM-UHFFFAOYSA-L	C14H10MgO6	C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC=C(C(=C1)C(=O)[O-])O.[Mg+2]	NA	152.2217299
Magnesium salicylate|C07995	319.0074798	-1	[M+Na-2H]-	MQHWFIOJQSCFNM-UHFFFAOYSA-L	C14H10MgO6	C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC=C(C(=C1)C(=O)[O-])O.[Mg+2]	NA	152.01362
Magnesium salicylate|C07995	343.0309798	-1	[M+HCOO]-	MQHWFIOJQSCFNM-UHFFFAOYSA-L	C14H10MgO6	C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC=C(C(=C1)C(=O)[O-])O.[Mg+2]	NA	151.8886852
Dehydroemetine|C07996	477.275858	-1	[M-H]-	XXLZPUYGHQWHRN-RPBOFIJWSA-N	C29H38N2O4	CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC	Tetrahydroisoquinolines	219.7601609
Dehydroemetine|C07996	499.257858	-1	[M+Na-2H]-	XXLZPUYGHQWHRN-RPBOFIJWSA-N	C29H38N2O4	CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC	Tetrahydroisoquinolines	221.3964498
Dehydroemetine|C07996	523.281358	-1	[M+HCOO]-	XXLZPUYGHQWHRN-RPBOFIJWSA-N	C29H38N2O4	CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC	Tetrahydroisoquinolines	223.3511232
Eflornithine|C07997	181.0793842	-1	[M-H]-	VLCYCQAOQCDTCN-UHFFFAOYSA-N	C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	Alpha amino acids	134.1880113
Eflornithine|C07997	203.0613842	-1	[M+Na-2H]-	VLCYCQAOQCDTCN-UHFFFAOYSA-N	C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	Alpha amino acids	135.765729
Eflornithine|C07997	227.0848842	-1	[M+HCOO]-	VLCYCQAOQCDTCN-UHFFFAOYSA-N	C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	Alpha amino acids	137.5620195
Furazolidone|C07999	224.0312704	-1	[M-H]-	PLHJDBGFXBMTGZ-WEVVVXLNSA-N	C8H7N3O5	C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	146.0803616
Furazolidone|C07999	246.0132704	-1	[M+Na-2H]-	PLHJDBGFXBMTGZ-WEVVVXLNSA-N	C8H7N3O5	C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	145.9032665
Furazolidone|C07999	270.0367704	-1	[M+HCOO]-	PLHJDBGFXBMTGZ-WEVVVXLNSA-N	C8H7N3O5	C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	145.8009723
Melarsoprol|C08001	396.9891727	-1	[M-H]-	JCYZMTMYPZHVBF-UHFFFAOYSA-N	C12H15AsN6OS2	C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO	NA	159.4387089
Melarsoprol|C08001	418.9711727	-1	[M+Na-2H]-	JCYZMTMYPZHVBF-UHFFFAOYSA-N	C12H15AsN6OS2	C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO	NA	159.1875997
Melarsoprol|C08001	442.9946727	-1	[M+HCOO]-	JCYZMTMYPZHVBF-UHFFFAOYSA-N	C12H15AsN6OS2	C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO	NA	159.0437113
Nifurtimox|C08002	286.0502916	-1	[M-H]-	ARFHIAQFJWUCFH-IZZDOVSWSA-N	C10H13N3O5S	CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	160.6182093
Nifurtimox|C08002	308.0322916	-1	[M+Na-2H]-	ARFHIAQFJWUCFH-IZZDOVSWSA-N	C10H13N3O5S	CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	160.5360114
Nifurtimox|C08002	332.0557916	-1	[M+HCOO]-	ARFHIAQFJWUCFH-IZZDOVSWSA-N	C10H13N3O5S	CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	160.5568625
Alfentanil|C08005	415.2462891	-1	[M-H]-	IDBPHNDTYPBSNI-UHFFFAOYSA-N	C21H32N6O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC	Anilides	195.1245581
Alfentanil|C08005	437.2282891	-1	[M+Na-2H]-	IDBPHNDTYPBSNI-UHFFFAOYSA-N	C21H32N6O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC	Anilides	196.0735674
Alfentanil|C08005	461.2517891	-1	[M+HCOO]-	IDBPHNDTYPBSNI-UHFFFAOYSA-N	C21H32N6O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC	Anilides	197.2564692
Buprenorphine|C08007	466.2962591	-1	[M-H]-	RMRJXGBAOAMLHD-IHFGGWKQSA-N	C29H41NO4	C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O	Phenanthrenes and derivatives	214.2225202
Buprenorphine|C08007	488.2782591	-1	[M+Na-2H]-	RMRJXGBAOAMLHD-IHFGGWKQSA-N	C29H41NO4	C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O	Phenanthrenes and derivatives	215.4470612
Buprenorphine|C08007	512.3017591	-1	[M+HCOO]-	RMRJXGBAOAMLHD-IHFGGWKQSA-N	C29H41NO4	C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O	Phenanthrenes and derivatives	216.9466131
Dezocine|C08010	244.1706645	-1	[M-H]-	VTMVHDZWSFQSQP-VBNZEHGJSA-N	C16H23NO	C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O	Tetralins	165.6621822
Dezocine|C08010	266.1526645	-1	[M+Na-2H]-	VTMVHDZWSFQSQP-VBNZEHGJSA-N	C16H23NO	C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O	Tetralins	165.7355432
Dezocine|C08010	290.1761645	-1	[M+HCOO]-	VTMVHDZWSFQSQP-VBNZEHGJSA-N	C16H23NO	C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O	Tetralins	165.9335515
Levomethadyl acetate|C08012	352.2281795	-1	[M-H]-	XBMIVRRWGCYBTQ-AVRDEDQJSA-N	C23H31NO2	CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	Diphenylmethanes	195.1600086
Levomethadyl acetate|C08012	374.2101795	-1	[M+Na-2H]-	XBMIVRRWGCYBTQ-AVRDEDQJSA-N	C23H31NO2	CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	Diphenylmethanes	195.6584868
Levomethadyl acetate|C08012	398.2336795	-1	[M+HCOO]-	XBMIVRRWGCYBTQ-AVRDEDQJSA-N	C23H31NO2	CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	Diphenylmethanes	196.3471308
Levorphanol|C08014	256.1706645	-1	[M-H]-	JAQUASYNZVUNQP-USXIJHARSA-N	C17H23NO	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	170.0383668
Levorphanol|C08014	278.1526645	-1	[M+Na-2H]-	JAQUASYNZVUNQP-USXIJHARSA-N	C17H23NO	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	169.8315739
Levorphanol|C08014	302.1761645	-1	[M+HCOO]-	JAQUASYNZVUNQP-USXIJHARSA-N	C17H23NO	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	169.7274756
Oxycodone|C08018	314.1397583	-1	[M-H]-	BRUQQQPBMZOVGD-XFKAJCMBSA-N	C18H21NO4	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O	Phenanthrenes and derivatives	180.4405073
Oxycodone|C08018	336.1217583	-1	[M+Na-2H]-	BRUQQQPBMZOVGD-XFKAJCMBSA-N	C18H21NO4	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O	Phenanthrenes and derivatives	180.0265306
Oxycodone|C08018	360.1452583	-1	[M+HCOO]-	BRUQQQPBMZOVGD-XFKAJCMBSA-N	C18H21NO4	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O	Phenanthrenes and derivatives	179.707585
Oxymorphone|C08019	300.1241082	-1	[M-H]-	UQCNKQCJZOAFTQ-ISWURRPUSA-N	C17H19NO4	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O	Phenanthrenes and derivatives	175.9581404
Oxymorphone|C08019	322.1061082	-1	[M+Na-2H]-	UQCNKQCJZOAFTQ-ISWURRPUSA-N	C17H19NO4	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O	Phenanthrenes and derivatives	175.3677603
Oxymorphone|C08019	346.1296082	-1	[M+HCOO]-	UQCNKQCJZOAFTQ-ISWURRPUSA-N	C17H19NO4	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O	Phenanthrenes and derivatives	174.8511042
Remifentanil|C08021	375.1925222	-1	[M-H]-	ZTVQQQVZCWLTDF-UHFFFAOYSA-N	C20H28N2O5	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC	Alpha amino acids and derivatives	188.3989222
Remifentanil|C08021	397.1745222	-1	[M+Na-2H]-	ZTVQQQVZCWLTDF-UHFFFAOYSA-N	C20H28N2O5	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC	Alpha amino acids and derivatives	189.0771764
Remifentanil|C08021	421.1980222	-1	[M+HCOO]-	ZTVQQQVZCWLTDF-UHFFFAOYSA-N	C20H28N2O5	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC	Alpha amino acids and derivatives	189.9572404
Sufentanil|C08022	385.1954994	-1	[M-H]-	GGCSSNBKKAUURC-UHFFFAOYSA-N	C22H30N2O2S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	Anilides	190.2403229
Sufentanil|C08022	407.1774994	-1	[M+Na-2H]-	GGCSSNBKKAUURC-UHFFFAOYSA-N	C22H30N2O2S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	Anilides	190.8741461
Sufentanil|C08022	431.2009994	-1	[M+HCOO]-	GGCSSNBKKAUURC-UHFFFAOYSA-N	C22H30N2O2S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	Anilides	191.7107454
Hydrocodone|C08024	298.1448437	-1	[M-H]-	LLPOLZWFYMWNKH-CMKMFDCUSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4	Morphinans	178.514147
Hydrocodone|C08024	320.1268437	-1	[M+Na-2H]-	LLPOLZWFYMWNKH-CMKMFDCUSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4	Morphinans	178.0551336
Hydrocodone|C08024	344.1503437	-1	[M+HCOO]-	LLPOLZWFYMWNKH-CMKMFDCUSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4	Morphinans	177.68449
Oxycodone hydrochloride|C08026	350.116436	-1	[M-H]-	MUZQPDBAOYKNLO-RKXJKUSZSA-N	C18H22ClNO4	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.Cl	Phenanthrenes and derivatives	184.6932365
Oxycodone hydrochloride|C08026	372.098436	-1	[M+Na-2H]-	MUZQPDBAOYKNLO-RKXJKUSZSA-N	C18H22ClNO4	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.Cl	Phenanthrenes and derivatives	184.751133
Oxycodone hydrochloride|C08026	396.121936	-1	[M+HCOO]-	MUZQPDBAOYKNLO-RKXJKUSZSA-N	C18H22ClNO4	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.Cl	Phenanthrenes and derivatives	184.9509076
Nalmefene|C08027	338.1761439	-1	[M-H]-	WJBLNOPPDWQMCH-MBPVOVBZSA-N	C21H25NO3	C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O	Phenanthrenes and derivatives	186.2743202
Nalmefene|C08027	360.1581439	-1	[M+Na-2H]-	WJBLNOPPDWQMCH-MBPVOVBZSA-N	C21H25NO3	C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O	Phenanthrenes and derivatives	185.8298669
Nalmefene|C08027	384.1816439	-1	[M+HCOO]-	WJBLNOPPDWQMCH-MBPVOVBZSA-N	C21H25NO3	C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O	Phenanthrenes and derivatives	185.4860089
Methacycline hydrochloride|C08029	477.1069936	-1	[M-H]-	VXPSARQTYDZXAO-CCHMMTNSSA-N	C22H23ClN2O8	CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl	NA	210.2546521
Methacycline hydrochloride|C08029	499.0889936	-1	[M+Na-2H]-	VXPSARQTYDZXAO-CCHMMTNSSA-N	C22H23ClN2O8	CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl	NA	211.1478023
Methacycline hydrochloride|C08029	523.1124936	-1	[M+HCOO]-	VXPSARQTYDZXAO-CCHMMTNSSA-N	C22H23ClN2O8	CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl	NA	212.2783932
Erythromycin estolate|C08031	1054.635337	-1	[M-H]-	AWMFUEJKWXESNL-JZBHMOKNSA-N	C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	Sulfuric acid monoesters	304.7141359
Erythromycin estolate|C08031	1076.617337	-1	[M+Na-2H]-	AWMFUEJKWXESNL-JZBHMOKNSA-N	C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	Sulfuric acid monoesters	311.9425754
Erythromycin estolate|C08031	1100.640837	-1	[M+HCOO]-	AWMFUEJKWXESNL-JZBHMOKNSA-N	C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	Sulfuric acid monoesters	319.8115722
Quinupristin|C08032	1020.465861	-1	[M-H]-	WTHRRGMBUAHGNI-MJWHERSYSA-N	C53H67N9O10S	CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(C(=O)CC3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CS[C@@H]6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	Cyclic depsipeptides	214.4284585
Quinupristin|C08032	1042.447861	-1	[M+Na-2H]-	WTHRRGMBUAHGNI-MJWHERSYSA-N	C53H67N9O10S	CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(C(=O)CC3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CS[C@@H]6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	Cyclic depsipeptides	219.6773496
Quinupristin|C08032	1066.471361	-1	[M+HCOO]-	WTHRRGMBUAHGNI-MJWHERSYSA-N	C53H67N9O10S	CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(C(=O)CC3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CS[C@@H]6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	Cyclic depsipeptides	225.4105444
Dalfopristin|C08033	689.3225506	-1	[M-H]-	SUYRLXYYZQTJHF-PSUTZUHDSA-N	C34H50N4O9S	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@@H]1C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC3=NC(=CO3)C2=O)O)/C)C)C(C)C	Macrolide lactams	236.7289727
Dalfopristin|C08033	711.3045506	-1	[M+Na-2H]-	SUYRLXYYZQTJHF-PSUTZUHDSA-N	C34H50N4O9S	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@@H]1C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC3=NC(=CO3)C2=O)O)/C)C)C(C)C	Macrolide lactams	240.9089985
Dalfopristin|C08033	735.3280506	-1	[M+HCOO]-	SUYRLXYYZQTJHF-PSUTZUHDSA-N	C34H50N4O9S	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@@H]1C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC3=NC(=CO3)C2=O)O)/C)C)C(C)C	Macrolide lactams	245.597741
Chlorhexidine gluconate|C08038	895.3125022	-1	[M-H]-	YZIYKJHYYHPJIB-UUPCJSQJSA-N	C34H54Cl2N10O14	C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	Chlorobenzenes	297.3369987
Chlorhexidine gluconate|C08038	917.2945022	-1	[M+Na-2H]-	YZIYKJHYYHPJIB-UUPCJSQJSA-N	C34H54Cl2N10O14	C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	Chlorobenzenes	302.3496488
Chlorhexidine gluconate|C08038	941.3180022	-1	[M+HCOO]-	YZIYKJHYYHPJIB-UUPCJSQJSA-N	C34H54Cl2N10O14	C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	Chlorobenzenes	307.8825567
Hexachlorophene|C08039	402.8425956	-1	[M-H]-	ACGUYXCXAPNIKK-UHFFFAOYSA-N	C13H6Cl6O2	C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl	Diphenylmethanes	131.0430786
Hexachlorophene|C08039	424.8245956	-1	[M+Na-2H]-	ACGUYXCXAPNIKK-UHFFFAOYSA-N	C13H6Cl6O2	C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl	Diphenylmethanes	129.798898
Hexachlorophene|C08039	448.8480956	-1	[M+HCOO]-	ACGUYXCXAPNIKK-UHFFFAOYSA-N	C13H6Cl6O2	C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl	Diphenylmethanes	128.5799289
Iodine aqueous|C08040	418.6698257	-1	[M-H]-	DKNPRRRKHAEUMW-UHFFFAOYSA-N	I3K	[K+].I[I-]I	NA	324.1263051
Iodine aqueous|C08040	440.6518257	-1	[M+Na-2H]-	DKNPRRRKHAEUMW-UHFFFAOYSA-N	I3K	[K+].I[I-]I	NA	331.1586654
Iodine aqueous|C08040	464.6753257	-1	[M+HCOO]-	DKNPRRRKHAEUMW-UHFFFAOYSA-N	I3K	[K+].I[I-]I	NA	338.8034557
Nitrofurazone|C08042	197.0316047	-1	[M-H]-	IAIWVQXQOWNYOU-FPYGCLRLSA-N	C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N	Nitrofurans	138.3620364
Nitrofurazone|C08042	219.0136047	-1	[M+Na-2H]-	IAIWVQXQOWNYOU-FPYGCLRLSA-N	C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N	Nitrofurans	138.830963
Nitrofurazone|C08042	243.0371047	-1	[M+HCOO]-	IAIWVQXQOWNYOU-FPYGCLRLSA-N	C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N	Nitrofurans	139.4242525
Kanamycin sulfate|C08046	581.1981378	-1	[M-H]-	OOYGSFOGFJDDHP-KMCOLRRFSA-N	C18H38N4O15S	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N.OS(=O)(=O)O	4,6-disubstituted 2-deoxystreptamines	206.6766318
Kanamycin sulfate|C08046	603.1801378	-1	[M+Na-2H]-	OOYGSFOGFJDDHP-KMCOLRRFSA-N	C18H38N4O15S	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N.OS(=O)(=O)O	4,6-disubstituted 2-deoxystreptamines	206.81086
Kanamycin sulfate|C08046	627.2036378	-1	[M+HCOO]-	OOYGSFOGFJDDHP-KMCOLRRFSA-N	C18H38N4O15S	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N.OS(=O)(=O)O	4,6-disubstituted 2-deoxystreptamines	207.1306558
Sulfamethizole|C08050	269.0172176	-1	[M-H]-	VACCAVUAMIDAGB-UHFFFAOYSA-N	C9H10N4O2S2	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	155.2853774
Sulfamethizole|C08050	290.9992176	-1	[M+Na-2H]-	VACCAVUAMIDAGB-UHFFFAOYSA-N	C9H10N4O2S2	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	155.4011759
Sulfamethizole|C08050	315.0227176	-1	[M+HCOO]-	VACCAVUAMIDAGB-UHFFFAOYSA-N	C9H10N4O2S2	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	155.6278586
Sulfacetamide sodium anhydrous|C08051	235.0158575	-1	[M-H]-	PQMSFAORUFMASU-UHFFFAOYSA-M	C8H9N2NaO3S	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]	NA	141.783569
Sulfacetamide sodium anhydrous|C08051	256.9978575	-1	[M+Na-2H]-	PQMSFAORUFMASU-UHFFFAOYSA-M	C8H9N2NaO3S	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]	NA	142.5977406
Sulfacetamide sodium anhydrous|C08051	281.0213575	-1	[M+HCOO]-	PQMSFAORUFMASU-UHFFFAOYSA-M	C8H9N2NaO3S	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]	NA	143.5701194
Cinoxacin|C08052	261.0516715	-1	[M-H]-	VDUWPHTZYNWKRN-UHFFFAOYSA-N	C12H10N2O5	CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	Cinnolines	158.4778759
Cinoxacin|C08052	283.0336715	-1	[M+Na-2H]-	VDUWPHTZYNWKRN-UHFFFAOYSA-N	C12H10N2O5	CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	Cinnolines	157.894243
Cinoxacin|C08052	307.0571715	-1	[M+HCOO]-	VDUWPHTZYNWKRN-UHFFFAOYSA-N	C12H10N2O5	CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	Cinnolines	157.3658111
Lomefloxacin hydrochloride|C08053	386.1088258	-1	[M-H]-	KXEBLAPZMOQCKO-UHFFFAOYSA-N	C17H20ClF2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O.Cl	Quinoline carboxylic acids	187.1105704
Lomefloxacin hydrochloride|C08053	408.0908258	-1	[M+Na-2H]-	KXEBLAPZMOQCKO-UHFFFAOYSA-N	C17H20ClF2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O.Cl	Quinoline carboxylic acids	187.3952331
Lomefloxacin hydrochloride|C08053	432.1143258	-1	[M+HCOO]-	KXEBLAPZMOQCKO-UHFFFAOYSA-N	C17H20ClF2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O.Cl	Quinoline carboxylic acids	187.8438597
Moxifloxacin hydrochloride|C08054	436.1444624	-1	[M-H]-	IDIIJJHBXUESQI-UHFFFAOYSA-N	C21H25ClFN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl	Quinoline carboxylic acids	197.5671957
Moxifloxacin hydrochloride|C08054	458.1264624	-1	[M+Na-2H]-	IDIIJJHBXUESQI-UHFFFAOYSA-N	C21H25ClFN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl	Quinoline carboxylic acids	198.0897047
Moxifloxacin hydrochloride|C08054	482.1499624	-1	[M+HCOO]-	IDIIJJHBXUESQI-UHFFFAOYSA-N	C21H25ClFN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl	Quinoline carboxylic acids	198.8075054
Aminosalicylate sodium anhydrous|C08055	174.0172374	-1	[M-H]-	FVVDKUPCWXUVNP-UHFFFAOYSA-M	C7H6NNaO3	C1=CC(=C(C=C1N)O)C(=O)[O-].[Na+]	NA	127.477612
Aminosalicylate sodium anhydrous|C08055	195.9992374	-1	[M+Na-2H]-	FVVDKUPCWXUVNP-UHFFFAOYSA-M	C7H6NNaO3	C1=CC(=C(C=C1N)O)C(=O)[O-].[Na+]	NA	128.7977191
Aminosalicylate sodium anhydrous|C08055	220.0227374	-1	[M+HCOO]-	FVVDKUPCWXUVNP-UHFFFAOYSA-M	C7H6NNaO3	C1=CC(=C(C=C1N)O)C(=O)[O-].[Na+]	NA	130.3062586
Rifapentine|C08059	875.444774	-1	[M-H]-	RISDZDVHYCURHD-QLWTZYDESA-N	C47H64N4O12	C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C6CCCC6)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C	Macrolactams	254.6116157
Rifapentine|C08059	897.426774	-1	[M+Na-2H]-	RISDZDVHYCURHD-QLWTZYDESA-N	C47H64N4O12	C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C6CCCC6)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C	Macrolactams	260.7668057
Rifapentine|C08059	921.450274	-1	[M+HCOO]-	RISDZDVHYCURHD-QLWTZYDESA-N	C47H64N4O12	C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C6CCCC6)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C	Macrolactams	267.5385191
Carbazole|C08060	166.0661994	-1	[M-H]-	UJOBWOGCFQCDNV-UHFFFAOYSA-N	C12H9N	C1=CC=C2C(=C1)C3=CC=CC=C3N2	Carbazoles	135.7279329
Carbazole|C08060	188.0481994	-1	[M+Na-2H]-	UJOBWOGCFQCDNV-UHFFFAOYSA-N	C12H9N	C1=CC=C2C(=C1)C3=CC=CC=C3N2	Carbazoles	135.5264961
Carbazole|C08060	212.0716994	-1	[M+HCOO]-	UJOBWOGCFQCDNV-UHFFFAOYSA-N	C12H9N	C1=CC=C2C(=C1)C3=CC=CC=C3N2	Carbazoles	135.3913716
2'-Aminobiphenyl-2,3-diol|C08061	200.0716787	-1	[M-H]-	WPDDFIBFWKUENN-UHFFFAOYSA-N	C12H11NO2	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)N	Biphenyls and derivatives	143.9367351
2'-Aminobiphenyl-2,3-diol|C08061	222.0536787	-1	[M+Na-2H]-	WPDDFIBFWKUENN-UHFFFAOYSA-N	C12H11NO2	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)N	Biphenyls and derivatives	143.9482148
2'-Aminobiphenyl-2,3-diol|C08061	246.0771787	-1	[M+HCOO]-	WPDDFIBFWKUENN-UHFFFAOYSA-N	C12H11NO2	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)N	Biphenyls and derivatives	144.0554918
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate|C08062	232.0615079	-1	[M-H]-	OHOFWYOLTJXLET-JSXJEZROSA-N	C12H11NO4	C1=CC=C(C(=C1)/C(=C/C=C/C(=O)C(=O)O)/O)N	Medium-chain keto acids and derivatives	150.7312885
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate|C08062	254.0435079	-1	[M+Na-2H]-	OHOFWYOLTJXLET-JSXJEZROSA-N	C12H11NO4	C1=CC=C(C(=C1)/C(=C/C=C/C(=O)C(=O)O)/O)N	Medium-chain keto acids and derivatives	150.9088182
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate|C08062	278.0670079	-1	[M+HCOO]-	OHOFWYOLTJXLET-JSXJEZROSA-N	C12H11NO4	C1=CC=C(C(=C1)/C(=C/C=C/C(=O)C(=O)O)/O)N	Medium-chain keto acids and derivatives	151.2127228
1,4-Cyclohexanedione|C08063	111.0451296	-1	[M-H]-	DCZFGQYXRKMVFG-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CCC1=O	Cyclic ketones	123.1771744
1,4-Cyclohexanedione|C08063	133.0271296	-1	[M+Na-2H]-	DCZFGQYXRKMVFG-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CCC1=O	Cyclic ketones	125.7516859
1,4-Cyclohexanedione|C08063	157.0506296	-1	[M+HCOO]-	DCZFGQYXRKMVFG-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CCC1=O	Cyclic ketones	128.6157158
Saponarin|C08064	593.1511705	-1	[M-H]-	HGUVPEBGCAVWID-KETMJRJWSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	233.5208162
Saponarin|C08064	615.1331705	-1	[M+Na-2H]-	HGUVPEBGCAVWID-KETMJRJWSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	235.7625765
Saponarin|C08064	639.1566705	-1	[M+HCOO]-	HGUVPEBGCAVWID-KETMJRJWSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	238.3711548
Butoconazole|C08065	409.0105027	-1	[M-H]-	SWLMUYACZKCSHZ-UHFFFAOYSA-N	C19H17Cl3N2S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl	Phenylbutylamines	179.0750918
Butoconazole|C08065	430.9925027	-1	[M+Na-2H]-	SWLMUYACZKCSHZ-UHFFFAOYSA-N	C19H17Cl3N2S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl	Phenylbutylamines	178.5376466
Butoconazole|C08065	455.0160027	-1	[M+HCOO]-	SWLMUYACZKCSHZ-UHFFFAOYSA-N	C19H17Cl3N2S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl	Phenylbutylamines	178.0972129
Butoconazole nitrate|C08066	472.0061456	-1	[M-H]-	ZHPWRQIPPNZNML-UHFFFAOYSA-N	C19H18Cl3N3O3S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]	Phenylbutylamines	184.2759432
Butoconazole nitrate|C08066	493.9881456	-1	[M+Na-2H]-	ZHPWRQIPPNZNML-UHFFFAOYSA-N	C19H18Cl3N3O3S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]	Phenylbutylamines	183.9339694
Butoconazole nitrate|C08066	518.0116456	-1	[M+HCOO]-	ZHPWRQIPPNZNML-UHFFFAOYSA-N	C19H18Cl3N3O3S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]	Phenylbutylamines	183.7155059
Butenafine|C08067	316.2070501	-1	[M-H]-	ABJKWBDEJIDSJZ-UHFFFAOYSA-N	C23H27N	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32	Naphthalenes	187.3702439
Butenafine|C08067	338.1890501	-1	[M+Na-2H]-	ABJKWBDEJIDSJZ-UHFFFAOYSA-N	C23H27N	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32	Naphthalenes	186.6417428
Butenafine|C08067	362.2125501	-1	[M+HCOO]-	ABJKWBDEJIDSJZ-UHFFFAOYSA-N	C23H27N	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32	Naphthalenes	185.9865803
Econazole|C08068	379.0176963	-1	[M-H]-	LEZWWPYKPKIXLL-UHFFFAOYSA-N	C18H15Cl3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Benzylethers	176.2892964
Econazole|C08068	400.9996963	-1	[M+Na-2H]-	LEZWWPYKPKIXLL-UHFFFAOYSA-N	C18H15Cl3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Benzylethers	175.5963302
Econazole|C08068	425.0231963	-1	[M+HCOO]-	LEZWWPYKPKIXLL-UHFFFAOYSA-N	C18H15Cl3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Benzylethers	174.975405
Econazole nitrate|C08069	442.0133392	-1	[M-H]-	DDXORDQKGIZAME-UHFFFAOYSA-N	C18H16Cl3N3O4	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	182.5375073
Econazole nitrate|C08069	463.9953392	-1	[M+Na-2H]-	DDXORDQKGIZAME-UHFFFAOYSA-N	C18H16Cl3N3O4	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	181.9843085
Econazole nitrate|C08069	488.0188392	-1	[M+HCOO]-	DDXORDQKGIZAME-UHFFFAOYSA-N	C18H16Cl3N3O4	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	181.5256552
Miconazole nitrate|C08070	475.9743668	-1	[M-H]-	MCCACAIVAXEFAL-UHFFFAOYSA-N	C18H15Cl4N3O4	C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	178.8058969
Miconazole nitrate|C08070	497.9563668	-1	[M+Na-2H]-	MCCACAIVAXEFAL-UHFFFAOYSA-N	C18H15Cl4N3O4	C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	178.1835826
Miconazole nitrate|C08070	521.9798668	-1	[M+HCOO]-	MCCACAIVAXEFAL-UHFFFAOYSA-N	C18H15Cl4N3O4	C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	177.6546794
Naftifine|C08071	286.1600998	-1	[M-H]-	OZGNYLLQHRPOBR-DHZHZOJOSA-N	C21H21N	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	Naphthalenes	177.50701
Naftifine|C08071	308.1420998	-1	[M+Na-2H]-	OZGNYLLQHRPOBR-DHZHZOJOSA-N	C21H21N	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	Naphthalenes	176.6719968
Naftifine|C08071	332.1655998	-1	[M+HCOO]-	OZGNYLLQHRPOBR-DHZHZOJOSA-N	C21H21N	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	Naphthalenes	175.890115
Naftifine hydrochloride|C08072	322.1367776	-1	[M-H]-	OLUNPKFOFGZHRT-YGCVIUNWSA-N	C21H22ClN	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	180.9688317
Naftifine hydrochloride|C08072	344.1187776	-1	[M+Na-2H]-	OLUNPKFOFGZHRT-YGCVIUNWSA-N	C21H22ClN	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	180.6120597
Naftifine hydrochloride|C08072	368.1422776	-1	[M+HCOO]-	OLUNPKFOFGZHRT-YGCVIUNWSA-N	C21H22ClN	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	180.3571386
Natamycin|C08073	664.2974409	-1	[M-H]-	NCXMLFZGDNKEPB-BQGNJOPGSA-N	C33H47NO13	C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O	Aminoglycosides	261.7553881
Natamycin|C08073	686.2794409	-1	[M+Na-2H]-	NCXMLFZGDNKEPB-BQGNJOPGSA-N	C33H47NO13	C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O	Aminoglycosides	266.5295016
Natamycin|C08073	710.3029409	-1	[M+HCOO]-	NCXMLFZGDNKEPB-BQGNJOPGSA-N	C33H47NO13	C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O	Aminoglycosides	271.8850028
Oxiconazole|C08074	425.9739729	-1	[M-H]-	QRJJEGAJXVEBNE-HKOYGPOVSA-N	C18H13Cl4N3O	C1=CC(=C(C=C1Cl)Cl)CO/N=C(\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	176.5959378
Oxiconazole|C08074	447.9559729	-1	[M+Na-2H]-	QRJJEGAJXVEBNE-HKOYGPOVSA-N	C18H13Cl4N3O	C1=CC(=C(C=C1Cl)Cl)CO/N=C(\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	175.8605108
Oxiconazole|C08074	471.9794729	-1	[M+HCOO]-	QRJJEGAJXVEBNE-HKOYGPOVSA-N	C18H13Cl4N3O	C1=CC(=C(C=C1Cl)Cl)CO/N=C(\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	175.2006475
Oxiconazole nitrate|C08075	488.9696158	-1	[M-H]-	WVNOAGNOIPTWPT-NDUABGMUSA-N	C18H14Cl4N4O4	C1=CC(=C(C=C1Cl)Cl)CO/N=C(\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]	Dichlorobenzenes	181.3559992
Oxiconazole nitrate|C08075	510.9516158	-1	[M+Na-2H]-	WVNOAGNOIPTWPT-NDUABGMUSA-N	C18H14Cl4N4O4	C1=CC(=C(C=C1Cl)Cl)CO/N=C(\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]	Dichlorobenzenes	180.8103335
Oxiconazole nitrate|C08075	534.9751158	-1	[M+HCOO]-	WVNOAGNOIPTWPT-NDUABGMUSA-N	C18H14Cl4N4O4	C1=CC(=C(C=C1Cl)Cl)CO/N=C(\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]	Dichlorobenzenes	180.3664166
Sulconazole|C08076	394.9948526	-1	[M-H]-	AFNXATANNDIXLG-UHFFFAOYSA-N	C18H15Cl3N2S	C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Dichlorobenzenes	170.6636712
Sulconazole|C08076	416.9768526	-1	[M+Na-2H]-	AFNXATANNDIXLG-UHFFFAOYSA-N	C18H15Cl3N2S	C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Dichlorobenzenes	169.8036909
Sulconazole|C08076	441.0003526	-1	[M+HCOO]-	AFNXATANNDIXLG-UHFFFAOYSA-N	C18H15Cl3N2S	C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Dichlorobenzenes	169.0044722
Terbinafine|C08079	290.1914	-1	[M-H]-	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	C21H25N	CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21	Naphthalenes	180.5908379
Terbinafine|C08079	312.1734	-1	[M+Na-2H]-	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	C21H25N	CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21	Naphthalenes	180.1319764
Terbinafine|C08079	336.1969	-1	[M+HCOO]-	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	C21H25N	CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21	Naphthalenes	179.7635313
Terconazole|C08080	530.1730955	-1	[M-H]-	BLSQLHNBWJLIBQ-OZXSUGGESA-N	C26H31Cl2N5O3	CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl	Phenylpiperazines	212.6325633
Terconazole|C08080	552.1550955	-1	[M+Na-2H]-	BLSQLHNBWJLIBQ-OZXSUGGESA-N	C26H31Cl2N5O3	CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl	Phenylpiperazines	213.6969245
Terconazole|C08080	576.1785955	-1	[M+HCOO]-	BLSQLHNBWJLIBQ-OZXSUGGESA-N	C26H31Cl2N5O3	CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl	Phenylpiperazines	215.0130961
Tioconazole|C08082	384.9741172	-1	[M-H]-	QXHHHPZILQDDPS-UHFFFAOYSA-N	C16H13Cl3N2OS	C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl	Benzylethers	173.8777665
Tioconazole|C08082	406.9561172	-1	[M+Na-2H]-	QXHHHPZILQDDPS-UHFFFAOYSA-N	C16H13Cl3N2OS	C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl	Benzylethers	173.3522506
Tioconazole|C08082	430.9796172	-1	[M+HCOO]-	QXHHHPZILQDDPS-UHFFFAOYSA-N	C16H13Cl3N2OS	C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl	Benzylethers	172.9100773
Amprenavir|C08086	504.2173571	-1	[M-H]-	YMARZQAQMVYCKC-OEMFJLHTSA-N	C25H35N3O6S	CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N	Aminobenzenesulfonamides	209.4456218
Amprenavir|C08086	526.1993571	-1	[M+Na-2H]-	YMARZQAQMVYCKC-OEMFJLHTSA-N	C25H35N3O6S	CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N	Aminobenzenesulfonamides	211.0784989
Amprenavir|C08086	550.2228571	-1	[M+HCOO]-	YMARZQAQMVYCKC-OEMFJLHTSA-N	C25H35N3O6S	CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N	Aminobenzenesulfonamides	213.0159852
Delavirdine mesylate|C08087	551.175175	-1	[M-H]-	MEPNHSOMXMALDZ-UHFFFAOYSA-N	C23H32N6O6S2	CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O	Pyridinylpiperazines	214.9080692
Delavirdine mesylate|C08087	573.157175	-1	[M+Na-2H]-	MEPNHSOMXMALDZ-UHFFFAOYSA-N	C23H32N6O6S2	CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O	Pyridinylpiperazines	216.7813439
Delavirdine mesylate|C08087	597.180675	-1	[M+HCOO]-	MEPNHSOMXMALDZ-UHFFFAOYSA-N	C23H32N6O6S2	CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O	Pyridinylpiperazines	218.9755436
Efavirenz|C08088	314.0200909	-1	[M-H]-	XPOQHMRABVBWPR-ZDUSSCGKSA-N	C14H9ClF3NO2	C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F	Benzoxazines	161.7977503
Efavirenz|C08088	336.0020909	-1	[M+Na-2H]-	XPOQHMRABVBWPR-ZDUSSCGKSA-N	C14H9ClF3NO2	C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F	Benzoxazines	160.9052319
Efavirenz|C08088	360.0255909	-1	[M+HCOO]-	XPOQHMRABVBWPR-ZDUSSCGKSA-N	C14H9ClF3NO2	C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F	Benzoxazines	160.0534176
Indinavir sulfate|C08089	710.3228849	-1	[M-H]-	NUBQKPWHXMGDLP-BDEHJDMKSA-N	C36H49N5O8S	CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.OS(=O)(=O)O	Alpha amino acid amides	241.2238327
Indinavir sulfate|C08089	732.3048849	-1	[M+Na-2H]-	NUBQKPWHXMGDLP-BDEHJDMKSA-N	C36H49N5O8S	CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.OS(=O)(=O)O	Alpha amino acid amides	245.1918381
Indinavir sulfate|C08089	756.3283849	-1	[M+HCOO]-	NUBQKPWHXMGDLP-BDEHJDMKSA-N	C36H49N5O8S	CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.OS(=O)(=O)O	Alpha amino acid amides	249.6464522
Dienestrol|C08090	265.12338	-1	[M-H]-	NFDFQCUYFHCNBW-SCGPFSFSSA-N	C18H18O2	C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O	Stilbenes	167.0268156
Dienestrol|C08090	287.10538	-1	[M+Na-2H]-	NFDFQCUYFHCNBW-SCGPFSFSSA-N	C18H18O2	C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O	Stilbenes	166.5822912
Dienestrol|C08090	311.12888	-1	[M+HCOO]-	NFDFQCUYFHCNBW-SCGPFSFSSA-N	C18H18O2	C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O	Stilbenes	166.2236772
Nelfinavir mesylate|C08091	662.2938933	-1	[M-H]-	NQHXCOAXSHGTIA-SKXNDZRYSA-N	C33H49N3O7S2	CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O	Alpha amino acid amides	229.5212318
Nelfinavir mesylate|C08091	684.2758933	-1	[M+Na-2H]-	NQHXCOAXSHGTIA-SKXNDZRYSA-N	C33H49N3O7S2	CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O	Alpha amino acid amides	232.8125597
Nelfinavir mesylate|C08091	708.2993933	-1	[M+HCOO]-	NQHXCOAXSHGTIA-SKXNDZRYSA-N	C33H49N3O7S2	CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O	Alpha amino acid amides	236.5388839
Oseltamivir|C08092	311.1976076	-1	[M-H]-	VSZGPKBBMSAYNT-RRFJBIMHSA-N	C16H28N2O4	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC	Gamma amino acids and derivatives	176.2553346
Oseltamivir|C08092	333.1796076	-1	[M+Na-2H]-	VSZGPKBBMSAYNT-RRFJBIMHSA-N	C16H28N2O4	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC	Gamma amino acids and derivatives	176.9233922
Oseltamivir|C08092	357.2031076	-1	[M+HCOO]-	VSZGPKBBMSAYNT-RRFJBIMHSA-N	C16H28N2O4	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC	Gamma amino acids and derivatives	177.7792439
Oseltamivir phosphate|C08093	409.1745028	-1	[M-H]-	PGZUMBJQJWIWGJ-ONAKXNSWSA-N	C16H31N2O8P	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O	Gamma amino acids and derivatives	191.1132198
Oseltamivir phosphate|C08093	431.1565028	-1	[M+Na-2H]-	PGZUMBJQJWIWGJ-ONAKXNSWSA-N	C16H31N2O8P	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O	Gamma amino acids and derivatives	192.1728811
Oseltamivir phosphate|C08093	455.1800028	-1	[M+HCOO]-	PGZUMBJQJWIWGJ-ONAKXNSWSA-N	C16H31N2O8P	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O	Gamma amino acids and derivatives	193.4671421
Rimantadine hydrochloride|C08094	214.1367776	-1	[M-H]-	OZBDFBJXRJWNAV-UHFFFAOYSA-N	C12H22ClN	CC(C12CC3CC(C1)CC(C3)C2)N.Cl	Monoalkylamines	152.1360059
Rimantadine hydrochloride|C08094	236.1187776	-1	[M+Na-2H]-	OZBDFBJXRJWNAV-UHFFFAOYSA-N	C12H22ClN	CC(C12CC3CC(C1)CC(C3)C2)N.Cl	Monoalkylamines	153.0110701
Rimantadine hydrochloride|C08094	260.1422776	-1	[M+HCOO]-	OZBDFBJXRJWNAV-UHFFFAOYSA-N	C12H22ClN	CC(C12CC3CC(C1)CC(C3)C2)N.Cl	Monoalkylamines	154.0631774
Zanamivir|C08095	331.1258991	-1	[M-H]-	ARAIBEBZBOPLMB-UFGQHTETSA-N	C12H20N4O7	CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N	Acetamides	173.3669112
Zanamivir|C08095	353.1078991	-1	[M+Na-2H]-	ARAIBEBZBOPLMB-UFGQHTETSA-N	C12H20N4O7	CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N	Acetamides	173.3580519
Zanamivir|C08095	377.1313991	-1	[M+HCOO]-	ARAIBEBZBOPLMB-UFGQHTETSA-N	C12H20N4O7	CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N	Acetamides	173.4802121
Cefazolin sodium|C08098	475.0046583	-1	[M-H]-	FLKYBGKDCCEQQM-WYUVZMMLSA-M	C14H13N8NaO4S3	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-].[Na+]	NA	184.2730718
Cefazolin sodium|C08098	496.9866583	-1	[M+Na-2H]-	FLKYBGKDCCEQQM-WYUVZMMLSA-M	C14H13N8NaO4S3	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-].[Na+]	NA	184.4317759
Cefazolin sodium|C08098	521.0101583	-1	[M+HCOO]-	FLKYBGKDCCEQQM-WYUVZMMLSA-M	C14H13N8NaO4S3	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-].[Na+]	NA	184.744087
Cephalexin monohydrate|C08099	364.0972419	-1	[M-H]-	AVGYWQBCYZHHPN-CYJZLJNKSA-N	C16H19N3O5S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O	N-acyl-alpha amino acids and derivatives	180.2102445
Cephalexin monohydrate|C08099	386.0792419	-1	[M+Na-2H]-	AVGYWQBCYZHHPN-CYJZLJNKSA-N	C16H19N3O5S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O	N-acyl-alpha amino acids and derivatives	180.3817255
Cephalexin monohydrate|C08099	410.1027419	-1	[M+HCOO]-	AVGYWQBCYZHHPN-CYJZLJNKSA-N	C16H19N3O5S	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O	N-acyl-alpha amino acids and derivatives	180.7026611
Cephalothin sodium|C08100	417.0196226	-1	[M-H]-	VUFGUVLLDPOSBC-XRZFDKQNSA-M	C16H15N2NaO6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)[O-].[Na+]	NA	182.0802605
Cephalothin sodium|C08100	439.0016226	-1	[M+Na-2H]-	VUFGUVLLDPOSBC-XRZFDKQNSA-M	C16H15N2NaO6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)[O-].[Na+]	NA	182.2333873
Cephalothin sodium|C08100	463.0251226	-1	[M+HCOO]-	VUFGUVLLDPOSBC-XRZFDKQNSA-M	C16H15N2NaO6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)[O-].[Na+]	NA	182.5388538
Cephapirin sodium|C08101	444.0305216	-1	[M-H]-	VGEOUKPOQQEQSX-OALZAMAHSA-M	C17H16N3NaO6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-].[Na+]	NA	185.3193881
Cephapirin sodium|C08101	466.0125216	-1	[M+Na-2H]-	VGEOUKPOQQEQSX-OALZAMAHSA-M	C17H16N3NaO6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-].[Na+]	NA	185.6003802
Cephapirin sodium|C08101	490.0360216	-1	[M+HCOO]-	VGEOUKPOQQEQSX-OALZAMAHSA-M	C17H16N3NaO6S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-].[Na+]	NA	186.0476676
Cefamandole nafate|C08102	511.0475687	-1	[M-H]-	ICZOIXFFVKYXOM-YCLOEFEOSA-M	C19H17N6NaO6S2	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)[O-].[Na+]	NA	196.5913166
Cefamandole nafate|C08102	533.0295687	-1	[M+Na-2H]-	ICZOIXFFVKYXOM-YCLOEFEOSA-M	C19H17N6NaO6S2	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)[O-].[Na+]	NA	197.1013828
Cefamandole nafate|C08102	557.0530687	-1	[M+HCOO]-	ICZOIXFFVKYXOM-YCLOEFEOSA-M	C19H17N6NaO6S2	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)[O-].[Na+]	NA	197.8056732
Cefmetazole|C08103	470.0380298	-1	[M-H]-	SNBUBQHDYVFSQF-HIFRSBDPSA-N	C15H17N7O5S3	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O	N-acyl-alpha amino acids and derivatives	188.3959864
Cefmetazole|C08103	492.0200298	-1	[M+Na-2H]-	SNBUBQHDYVFSQF-HIFRSBDPSA-N	C15H17N7O5S3	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O	N-acyl-alpha amino acids and derivatives	188.8729999
Cefmetazole|C08103	516.0435298	-1	[M+HCOO]-	SNBUBQHDYVFSQF-HIFRSBDPSA-N	C15H17N7O5S3	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O	N-acyl-alpha amino acids and derivatives	189.5332876
Cefmetazole sodium|C08104	492.019974	-1	[M-H]-	BITQGIOJQWZUPL-PBCQUBLHSA-M	C15H16N7NaO5S3	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-].[Na+]	NA	188.009889
Cefmetazole sodium|C08104	514.001974	-1	[M+Na-2H]-	BITQGIOJQWZUPL-PBCQUBLHSA-M	C15H16N7NaO5S3	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-].[Na+]	NA	188.5521757
Cefmetazole sodium|C08104	538.025474	-1	[M+HCOO]-	BITQGIOJQWZUPL-PBCQUBLHSA-M	C15H16N7NaO5S3	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-].[Na+]	NA	189.2838222
Cefonicid sodium|C08105	584.9914132	-1	[M-H]-	NAXFZVGOZUWLEP-RFXDPDBWSA-L	C18H16N6Na2O8S3	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)[O-])CSC4=NN=NN4CS(=O)(=O)[O-].[Na+].[Na+]	NA	199.1676834
Cefonicid sodium|C08105	606.9734132	-1	[M+Na-2H]-	NAXFZVGOZUWLEP-RFXDPDBWSA-L	C18H16N6Na2O8S3	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)[O-])CSC4=NN=NN4CS(=O)(=O)[O-].[Na+].[Na+]	NA	200.10592
Cefonicid sodium|C08105	630.9969132	-1	[M+HCOO]-	NAXFZVGOZUWLEP-RFXDPDBWSA-L	C18H16N6Na2O8S3	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)[O-])CSC4=NN=NN4CS(=O)(=O)[O-].[Na+].[Na+]	NA	201.2765733
Cefoxitin sodium|C08106	448.0254363	-1	[M-H]-	GNWUOVJNSFPWDD-XMZRARIVSA-M	C16H16N3NaO7S2	CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3.[Na+]	NA	187.018798
Cefoxitin sodium|C08106	470.0074363	-1	[M+Na-2H]-	GNWUOVJNSFPWDD-XMZRARIVSA-M	C16H16N3NaO7S2	CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3.[Na+]	NA	187.3309635
Cefoxitin sodium|C08106	494.0309363	-1	[M+HCOO]-	GNWUOVJNSFPWDD-XMZRARIVSA-M	C16H16N3NaO7S2	CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3.[Na+]	NA	187.8131526
Cefuroxime axetil|C08107	509.0983641	-1	[M-H]-	KEJCWVGMRLCZQQ-YJBYXUATSA-N	C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CC=CO3)COC(=O)N	Cephalosporin 3'-carbamates	206.1438186
Cefuroxime axetil|C08107	531.0803641	-1	[M+Na-2H]-	KEJCWVGMRLCZQQ-YJBYXUATSA-N	C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CC=CO3)COC(=O)N	Cephalosporin 3'-carbamates	207.1036743
Cefuroxime axetil|C08107	555.1038641	-1	[M+HCOO]-	KEJCWVGMRLCZQQ-YJBYXUATSA-N	C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CC=CO3)COC(=O)N	Cephalosporin 3'-carbamates	208.2984758
Cefuroxime sodium|C08108	445.0435288	-1	[M-H]-	URDOHUPGIOGTKV-JTBFTWTJSA-M	C16H15N4NaO8S	CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-].[Na+]	NA	187.6187042
Cefuroxime sodium|C08108	467.0255288	-1	[M+Na-2H]-	URDOHUPGIOGTKV-JTBFTWTJSA-M	C16H15N4NaO8S	CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-].[Na+]	NA	187.7944012
Cefuroxime sodium|C08108	491.0490288	-1	[M+HCOO]-	URDOHUPGIOGTKV-JTBFTWTJSA-M	C16H15N4NaO8S	CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-].[Na+]	NA	188.1280932
Loracarbef monohydrate|C08109	366.0861985	-1	[M-H]-	GPYKKBAAPVOCIW-HSASPSRMSA-N	C16H18ClN3O5	C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O	Carbacephems	181.0025981
Loracarbef monohydrate|C08109	388.0681985	-1	[M+Na-2H]-	GPYKKBAAPVOCIW-HSASPSRMSA-N	C16H18ClN3O5	C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O	Carbacephems	181.1832674
Loracarbef monohydrate|C08109	412.0916985	-1	[M+HCOO]-	GPYKKBAAPVOCIW-HSASPSRMSA-N	C16H18ClN3O5	C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O	Carbacephems	181.5182614
Cefdinir|C08110	394.0285106	-1	[M-H]-	RTXOFQZKPXMALH-GHXIOONMSA-N	C14H13N5O5S2	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporins	179.7164977
Cefdinir|C08110	416.0105106	-1	[M+Na-2H]-	RTXOFQZKPXMALH-GHXIOONMSA-N	C14H13N5O5S2	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporins	179.5549849
Cefdinir|C08110	440.0340106	-1	[M+HCOO]-	RTXOFQZKPXMALH-GHXIOONMSA-N	C14H13N5O5S2	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporins	179.5116518
Cefepime|C08111	479.1176601	-1	[M-H]-	HVFLCNVBZFFHBT-ZKDACBOMSA-N	C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]	3'-quaternary ammonium cephalosporins	200.7900965
Cefepime|C08111	501.0996601	-1	[M+Na-2H]-	HVFLCNVBZFFHBT-ZKDACBOMSA-N	C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]	3'-quaternary ammonium cephalosporins	201.432994
Cefepime|C08111	525.1231601	-1	[M+HCOO]-	HVFLCNVBZFFHBT-ZKDACBOMSA-N	C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]	3'-quaternary ammonium cephalosporins	202.2355801
Cefoperazone sodium|C08112	666.1170453	-1	[M-H]-	NCFTXMQPRQZFMZ-WERGMSTESA-M	C25H26N9NaO8S2	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	NA	217.8691875
Cefoperazone sodium|C08112	688.0990453	-1	[M+Na-2H]-	NCFTXMQPRQZFMZ-WERGMSTESA-M	C25H26N9NaO8S2	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	NA	220.0043098
Cefoperazone sodium|C08112	712.1225453	-1	[M+HCOO]-	NCFTXMQPRQZFMZ-WERGMSTESA-M	C25H26N9NaO8S2	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	NA	222.4697691
Cefotaxime sodium|C08113	476.0315843	-1	[M-H]-	AZZMGZXNTDTSME-JUZDKLSSSA-M	C16H16N5NaO7S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	NA	189.7179132
Cefotaxime sodium|C08113	498.0135843	-1	[M+Na-2H]-	AZZMGZXNTDTSME-JUZDKLSSSA-M	C16H16N5NaO7S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	NA	190.0932976
Cefotaxime sodium|C08113	522.0370843	-1	[M+HCOO]-	AZZMGZXNTDTSME-JUZDKLSSSA-M	C16H16N5NaO7S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	NA	190.6424907
Cefpodoxime|C08114	426.0547254	-1	[M-H]-	WYUSVOMTXWRGEK-HBWVYFAYSA-N	C15H17N5O6S2	COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporins	186.4577314
Cefpodoxime|C08114	448.0367254	-1	[M+Na-2H]-	WYUSVOMTXWRGEK-HBWVYFAYSA-N	C15H17N5O6S2	COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporins	186.6564518
Cefpodoxime|C08114	472.0602254	-1	[M+HCOO]-	WYUSVOMTXWRGEK-HBWVYFAYSA-N	C15H17N5O6S2	COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O	Cephalosporins	187.0096231
Cefpodoxime proxetil|C08115	556.1177197	-1	[M-H]-	LTINZAODLRIQIX-FBXRGJNPSA-N	C21H27N5O9S2	CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CSC(=N3)N)COC	Cephalosporins	209.3522138
Cefpodoxime proxetil|C08115	578.0997197	-1	[M+Na-2H]-	LTINZAODLRIQIX-FBXRGJNPSA-N	C21H27N5O9S2	CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CSC(=N3)N)COC	Cephalosporins	210.9866189
Cefpodoxime proxetil|C08115	602.1232197	-1	[M+HCOO]-	LTINZAODLRIQIX-FBXRGJNPSA-N	C21H27N5O9S2	CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CSC(=N3)N)COC	Cephalosporins	212.9111582
Ceftibuten|C08117	409.0281763	-1	[M-H]-	UNJFKXSSGBWRBZ-BJCIPQKHSA-N	C15H14N4O6S2	C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O	Cephalosporins	182.9915708
Ceftibuten|C08117	431.0101763	-1	[M+Na-2H]-	UNJFKXSSGBWRBZ-BJCIPQKHSA-N	C15H14N4O6S2	C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O	Cephalosporins	182.882817
Ceftibuten|C08117	455.0336763	-1	[M+HCOO]-	UNJFKXSSGBWRBZ-BJCIPQKHSA-N	C15H14N4O6S2	C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O	Cephalosporins	182.9010118
Ceftizoxime sodium|C08118	404.0104549	-1	[M-H]-	ADLFUPFRVXCDMO-LIGXYSTNSA-M	C13H12N5NaO5S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	NA	175.4888298
Ceftizoxime sodium|C08118	425.9924549	-1	[M+Na-2H]-	ADLFUPFRVXCDMO-LIGXYSTNSA-M	C13H12N5NaO5S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	NA	175.2836921
Ceftizoxime sodium|C08118	450.0159549	-1	[M+HCOO]-	ADLFUPFRVXCDMO-LIGXYSTNSA-M	C13H12N5NaO5S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	NA	175.1887833
Bacampicillin|C08122	464.1496714	-1	[M-H]-	PFOLLRNADZZWEX-FFGRCDKISA-N	C21H27N3O7S	CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C	Penicillins	201.4455395
Bacampicillin|C08122	486.1316714	-1	[M+Na-2H]-	PFOLLRNADZZWEX-FFGRCDKISA-N	C21H27N3O7S	CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C	Penicillins	202.4958017
Bacampicillin|C08122	510.1551714	-1	[M+HCOO]-	PFOLLRNADZZWEX-FFGRCDKISA-N	C21H27N3O7S	CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C	Penicillins	203.7919271
Bacampicillin hydrochloride|C08123	500.1263491	-1	[M-H]-	IWVTXAGTHUECPN-ANBBSHPLSA-N	C21H28ClN3O7S	CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C.Cl	Penicillins	209.0479719
Bacampicillin hydrochloride|C08123	522.1083491	-1	[M+Na-2H]-	IWVTXAGTHUECPN-ANBBSHPLSA-N	C21H28ClN3O7S	CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C.Cl	Penicillins	210.6050806
Bacampicillin hydrochloride|C08123	546.1318491	-1	[M+HCOO]-	IWVTXAGTHUECPN-ANBBSHPLSA-N	C21H28ClN3O7S	CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C.Cl	Penicillins	212.4522648
Nafcillin sodium|C08124	435.0995872	-1	[M-H]-	AYAPZOUDXCDGIF-FRFVDRIFSA-M	C21H21N2NaO5S	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]	Dipeptides	191.7826538
Nafcillin sodium|C08124	457.0815872	-1	[M+Na-2H]-	AYAPZOUDXCDGIF-FRFVDRIFSA-M	C21H21N2NaO5S	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]	Dipeptides	192.058696
Nafcillin sodium|C08124	481.1050872	-1	[M+HCOO]-	AYAPZOUDXCDGIF-FRFVDRIFSA-M	C21H21N2NaO5S	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]	Dipeptides	192.5035097
Penicillin V|C08126	349.0863428	-1	[M-H]-	BPLBGHOLXOTWMN-MBNYWOFBSA-N	C16H18N2O5S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C	Dipeptides	177.8337172
Penicillin V|C08126	371.0683428	-1	[M+Na-2H]-	BPLBGHOLXOTWMN-MBNYWOFBSA-N	C16H18N2O5S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C	Dipeptides	177.7798439
Penicillin V|C08126	395.0918428	-1	[M+HCOO]-	BPLBGHOLXOTWMN-MBNYWOFBSA-N	C16H18N2O5S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C	Dipeptides	177.8490123
Paricalcitol|C08127	415.3217456	-1	[M-H]-	BPKAHTKRCLCHEA-UBFJEZKGSA-N	C27H44O3	C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C	Vitamin D and derivatives	207.1024662
Paricalcitol|C08127	437.3037456	-1	[M+Na-2H]-	BPKAHTKRCLCHEA-UBFJEZKGSA-N	C27H44O3	C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C	Vitamin D and derivatives	209.2333246
Paricalcitol|C08127	461.3272456	-1	[M+HCOO]-	BPKAHTKRCLCHEA-UBFJEZKGSA-N	C27H44O3	C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C	Vitamin D and derivatives	211.7319994
Calcium carbonate|C08129	98.94003484	-1	[M-H]-	VTYYLEPIZMXCLO-UHFFFAOYSA-L	CCaO3	C(=O)([O-])[O-].[Ca+2]	NA	134.8789308
Calcium carbonate|C08129	120.9220348	-1	[M+Na-2H]-	VTYYLEPIZMXCLO-UHFFFAOYSA-L	CCaO3	C(=O)([O-])[O-].[Ca+2]	NA	141.6631638
Calcium carbonate|C08129	144.9455348	-1	[M+HCOO]-	VTYYLEPIZMXCLO-UHFFFAOYSA-L	CCaO3	C(=O)([O-])[O-].[Ca+2]	NA	149.0780456
Calcium chloride anhydrous|C08130	108.8929963	-1	[M-H]-	UXVMQQNJUSDDNG-UHFFFAOYSA-L	CaCl2	[Cl-].[Cl-].[Ca+2]	NA	168.2324968
Calcium chloride anhydrous|C08130	130.8749963	-1	[M+Na-2H]-	UXVMQQNJUSDDNG-UHFFFAOYSA-L	CaCl2	[Cl-].[Cl-].[Ca+2]	NA	180.0296932
Calcium chloride anhydrous|C08130	154.8984963	-1	[M+HCOO]-	UXVMQQNJUSDDNG-UHFFFAOYSA-L	CaCl2	[Cl-].[Cl-].[Ca+2]	NA	192.8902421
Calcium gluconate|C08133	429.0562465	-1	[M-H]-	NEEHYRZPVYRGPP-IYEMJOQQSA-L	C12H22CaO14	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]	NA	175.9544982
Calcium gluconate|C08133	451.0382465	-1	[M+Na-2H]-	NEEHYRZPVYRGPP-IYEMJOQQSA-L	C12H22CaO14	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]	NA	176.6953853
Calcium gluconate|C08133	475.0617465	-1	[M+HCOO]-	NEEHYRZPVYRGPP-IYEMJOQQSA-L	C12H22CaO14	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]	NA	177.6338706
Tricalcium phosphate|C08136	308.7873132	-1	[M-H]-	QORWJWZARLRLPR-UHFFFAOYSA-H	Ca3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]	NA	80.54626139
Tricalcium phosphate|C08136	330.7693132	-1	[M+Na-2H]-	QORWJWZARLRLPR-UHFFFAOYSA-H	Ca3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]	NA	82.16553534
Tricalcium phosphate|C08136	354.7928132	-1	[M+HCOO]-	QORWJWZARLRLPR-UHFFFAOYSA-H	Ca3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]	NA	83.97501184
Tiludronic acid|C08141	316.92106	-1	[M-H]-	DKJJVAGXPKPDRL-UHFFFAOYSA-N	C7H9ClO6P2S	C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	Bisphosphonates	151.5448896
Tiludronic acid|C08141	338.90306	-1	[M+Na-2H]-	DKJJVAGXPKPDRL-UHFFFAOYSA-N	C7H9ClO6P2S	C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	Bisphosphonates	151.7888971
Tiludronic acid|C08141	362.92656	-1	[M+HCOO]-	DKJJVAGXPKPDRL-UHFFFAOYSA-N	C7H9ClO6P2S	C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	Bisphosphonates	152.1552881
Diethylstilbestrol diphosphate|C08145	427.0716911	-1	[M-H]-	NLORYLAYLIXTID-ISLYRVAYSA-N	C18H22O8P2	CC/C(=C(/CC)\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)OP(=O)(O)O	Stilbenes	193.1174298
Diethylstilbestrol diphosphate|C08145	449.0536911	-1	[M+Na-2H]-	NLORYLAYLIXTID-ISLYRVAYSA-N	C18H22O8P2	CC/C(=C(/CC)\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)OP(=O)(O)O	Stilbenes	193.640014
Diethylstilbestrol diphosphate|C08145	473.0771911	-1	[M+HCOO]-	NLORYLAYLIXTID-ISLYRVAYSA-N	C18H22O8P2	CC/C(=C(/CC)\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)OP(=O)(O)O	Stilbenes	194.3634145
Linezolid|C08146	336.1364845	-1	[M-H]-	TYZROVQLWOKYKF-ZDUSSCGKSA-N	C16H20FN3O4	CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	Phenylmorpholines	177.9554569
Linezolid|C08146	358.1184845	-1	[M+Na-2H]-	TYZROVQLWOKYKF-ZDUSSCGKSA-N	C16H20FN3O4	CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	Phenylmorpholines	177.9069786
Linezolid|C08146	382.1419845	-1	[M+HCOO]-	TYZROVQLWOKYKF-ZDUSSCGKSA-N	C16H20FN3O4	CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	Phenylmorpholines	177.982692
Hydroxyprogesterone caproate|C08148	427.2853601	-1	[M-H]-	DOMWKUIIPQCAJU-LJHIYBGHSA-N	C27H40O4	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	201.8093002
Hydroxyprogesterone caproate|C08148	449.2673601	-1	[M+Na-2H]-	DOMWKUIIPQCAJU-LJHIYBGHSA-N	C27H40O4	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	203.4247812
Hydroxyprogesterone caproate|C08148	473.2908601	-1	[M+HCOO]-	DOMWKUIIPQCAJU-LJHIYBGHSA-N	C27H40O4	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	205.3525271
Levonorgestrel|C08149	311.2016304	-1	[M-H]-	WWYNJERNGUHSAO-XUDSTZEESA-N	C21H28O2	CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	185.1442191
Levonorgestrel|C08149	333.1836304	-1	[M+Na-2H]-	WWYNJERNGUHSAO-XUDSTZEESA-N	C21H28O2	CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	185.2806473
Levonorgestrel|C08149	357.2071304	-1	[M+HCOO]-	WWYNJERNGUHSAO-XUDSTZEESA-N	C21H28O2	CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	185.5750195
Medroxyprogesterone acetate|C08150	385.2384098	-1	[M-H]-	PSGAAPLEWMOORI-PEINSRQWSA-N	C24H34O4	C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	199.4199332
Medroxyprogesterone acetate|C08150	407.2204098	-1	[M+Na-2H]-	PSGAAPLEWMOORI-PEINSRQWSA-N	C24H34O4	C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	200.3313112
Medroxyprogesterone acetate|C08150	431.2439098	-1	[M+HCOO]-	PSGAAPLEWMOORI-PEINSRQWSA-N	C24H34O4	C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	201.4838962
Megestrol acetate|C08151	383.2227598	-1	[M-H]-	RQZAXGRLVPAYTJ-GQFGMJRRSA-N	C24H32O4	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	200.1462112
Megestrol acetate|C08151	405.2047598	-1	[M+Na-2H]-	RQZAXGRLVPAYTJ-GQFGMJRRSA-N	C24H32O4	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	200.8969483
Megestrol acetate|C08151	429.2282598	-1	[M+HCOO]-	RQZAXGRLVPAYTJ-GQFGMJRRSA-N	C24H32O4	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	201.873388
Norethindrone acetate|C08152	339.196545	-1	[M-H]-	IMONTRJLAWHYGT-ZCPXKWAGSA-N	C22H28O3	CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C	Steroid esters	190.3499871
Norethindrone acetate|C08152	361.178545	-1	[M+Na-2H]-	IMONTRJLAWHYGT-ZCPXKWAGSA-N	C22H28O3	CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C	Steroid esters	190.6106958
Norethindrone acetate|C08152	385.202045	-1	[M+HCOO]-	IMONTRJLAWHYGT-ZCPXKWAGSA-N	C22H28O3	CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C	Steroid esters	191.0458097
Nandrolone decanoate|C08154	427.3217456	-1	[M-H]-	JKWKMORAXJQQSR-MOPIKTETSA-N	C28H44O3	CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C	Steroid esters	197.1276754
Nandrolone decanoate|C08154	449.3037456	-1	[M+Na-2H]-	JKWKMORAXJQQSR-MOPIKTETSA-N	C28H44O3	CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C	Steroid esters	198.9238132
Nandrolone decanoate|C08154	473.3272456	-1	[M+HCOO]-	JKWKMORAXJQQSR-MOPIKTETSA-N	C28H44O3	CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C	Steroid esters	201.0502545
Nandrolone phenpropionate|C08155	405.2434952	-1	[M-H]-	UBWXUGDQUBIEIZ-QNTYDACNSA-N	C27H34O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35	Steroid esters	197.0375169
Nandrolone phenpropionate|C08155	427.2254952	-1	[M+Na-2H]-	UBWXUGDQUBIEIZ-QNTYDACNSA-N	C27H34O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35	Steroid esters	197.7761248
Nandrolone phenpropionate|C08155	451.2489952	-1	[M+HCOO]-	UBWXUGDQUBIEIZ-QNTYDACNSA-N	C27H34O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35	Steroid esters	198.742242
Testosterone cypionate|C08156	411.2904455	-1	[M-H]-	HPFVBGJFAYZEBE-ZLQWOROUSA-N	C27H40O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@]35C	Steroid esters	194.7680657
Testosterone cypionate|C08156	433.2724455	-1	[M+Na-2H]-	HPFVBGJFAYZEBE-ZLQWOROUSA-N	C27H40O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@]35C	Steroid esters	195.965952
Testosterone cypionate|C08156	457.2959455	-1	[M+HCOO]-	HPFVBGJFAYZEBE-ZLQWOROUSA-N	C27H40O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@]35C	Steroid esters	197.434782
Testosterone enanthate|C08157	399.2904455	-1	[M-H]-	VOCBWIIFXDYGNZ-IXKNJLPQSA-N	C26H40O3	CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	193.8733103
Testosterone enanthate|C08157	421.2724455	-1	[M+Na-2H]-	VOCBWIIFXDYGNZ-IXKNJLPQSA-N	C26H40O3	CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	195.2271027
Testosterone enanthate|C08157	445.2959455	-1	[M+HCOO]-	VOCBWIIFXDYGNZ-IXKNJLPQSA-N	C26H40O3	CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	196.8656463
Testosterone propionate|C08158	343.2278451	-1	[M-H]-	PDMMFKSKQVNJMI-BLQWBTBKSA-N	C22H32O3	CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	188.4472429
Testosterone propionate|C08158	365.2098451	-1	[M+Na-2H]-	PDMMFKSKQVNJMI-BLQWBTBKSA-N	C22H32O3	CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	188.9610861
Testosterone propionate|C08158	389.2333451	-1	[M+HCOO]-	PDMMFKSKQVNJMI-BLQWBTBKSA-N	C22H32O3	CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	189.6718235
Anastrozole|C08159	292.1567458	-1	[M-H]-	YBBLVLTVTVSKRW-UHFFFAOYSA-N	C17H19N5	CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N	Phenylpropanes	175.8587723
Anastrozole|C08159	314.1387458	-1	[M+Na-2H]-	YBBLVLTVTVSKRW-UHFFFAOYSA-N	C17H19N5	CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N	Phenylpropanes	175.6934959
Anastrozole|C08159	338.1622458	-1	[M+HCOO]-	YBBLVLTVTVSKRW-UHFFFAOYSA-N	C17H19N5	CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N	Phenylpropanes	175.6372017
Bicalutamide|C08160	429.0537409	-1	[M-H]-	LKJPYSCBVHEWIU-UHFFFAOYSA-N	C18H14F4N2O4S	CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	Trifluoromethylbenzenes	186.4301625
Bicalutamide|C08160	451.0357409	-1	[M+Na-2H]-	LKJPYSCBVHEWIU-UHFFFAOYSA-N	C18H14F4N2O4S	CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	Trifluoromethylbenzenes	186.1962073
Bicalutamide|C08160	475.0592409	-1	[M+HCOO]-	LKJPYSCBVHEWIU-UHFFFAOYSA-N	C18H14F4N2O4S	CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	Trifluoromethylbenzenes	186.0804876
Clomiphene citrate|C08161	596.2056451	-1	[M-H]-	PYTMYKVIJXPNBD-OQKDUQJOSA-N	C32H36ClNO8	CCN(CC)CCOC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\Cl)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Stilbenes	236.5479132
Clomiphene citrate|C08161	618.1876451	-1	[M+Na-2H]-	PYTMYKVIJXPNBD-OQKDUQJOSA-N	C32H36ClNO8	CCN(CC)CCOC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\Cl)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Stilbenes	238.5737254
Clomiphene citrate|C08161	642.2111451	-1	[M+HCOO]-	PYTMYKVIJXPNBD-OQKDUQJOSA-N	C32H36ClNO8	CCN(CC)CCOC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\Cl)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Stilbenes	240.9426003
Exemestane|C08162	295.1703302	-1	[M-H]-	BFYIZQONLCFLEV-DAELLWKTSA-N	C20H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C	Androgens and derivatives	180.3964629
Exemestane|C08162	317.1523302	-1	[M+Na-2H]-	BFYIZQONLCFLEV-DAELLWKTSA-N	C20H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C	Androgens and derivatives	180.2374037
Exemestane|C08162	341.1758302	-1	[M+HCOO]-	BFYIZQONLCFLEV-DAELLWKTSA-N	C20H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C	Androgens and derivatives	180.1988811
Letrozole|C08163	284.0941454	-1	[M-H]-	HPJKCIUCZWXJDR-UHFFFAOYSA-N	C17H11N5	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	Diphenylmethanes	170.2077563
Letrozole|C08163	306.0761454	-1	[M+Na-2H]-	HPJKCIUCZWXJDR-UHFFFAOYSA-N	C17H11N5	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	Diphenylmethanes	169.4752614
Letrozole|C08163	330.0996454	-1	[M+HCOO]-	HPJKCIUCZWXJDR-UHFFFAOYSA-N	C17H11N5	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	Diphenylmethanes	168.8069231
Nilutamide|C08164	316.0550405	-1	[M-H]-	XWXYUMMDTVBTOU-UHFFFAOYSA-N	C12H10F3N3O4	CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C	Phenylhydantoins	164.2517863
Nilutamide|C08164	338.0370405	-1	[M+Na-2H]-	XWXYUMMDTVBTOU-UHFFFAOYSA-N	C12H10F3N3O4	CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C	Phenylhydantoins	163.577063
Nilutamide|C08164	362.0605405	-1	[M+HCOO]-	XWXYUMMDTVBTOU-UHFFFAOYSA-N	C12H10F3N3O4	CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C	Phenylhydantoins	162.9546834
Toremifene|C08166	404.1786424	-1	[M-H]-	XFCLJVABOIYOMF-QPLCGJKRSA-N	C26H28ClNO	CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3	Stilbenes	196.1909676
Toremifene|C08166	426.1606424	-1	[M+Na-2H]-	XFCLJVABOIYOMF-QPLCGJKRSA-N	C26H28ClNO	CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3	Stilbenes	195.7958661
Toremifene|C08166	450.1841424	-1	[M+HCOO]-	XFCLJVABOIYOMF-QPLCGJKRSA-N	C26H28ClNO	CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3	Stilbenes	195.5261258
Meloxicam|C08169	350.027448	-1	[M-H]-	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	C14H13N3O4S2	CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	Benzothiazines	175.5977542
Meloxicam|C08169	372.009448	-1	[M+Na-2H]-	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	C14H13N3O4S2	CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	Benzothiazines	175.4173804
Meloxicam|C08169	396.032948	-1	[M+HCOO]-	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	C14H13N3O4S2	CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	Benzothiazines	175.3496517
Sodium thiosalicylate|C08171	174.9834947	-1	[M-H]-	HBAIZOJDXAXWHS-UHFFFAOYSA-M	C7H5NaO2S	C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]	NA	128.0850871
Sodium thiosalicylate|C08171	196.9654947	-1	[M+Na-2H]-	HBAIZOJDXAXWHS-UHFFFAOYSA-M	C7H5NaO2S	C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]	NA	129.8297655
Sodium thiosalicylate|C08171	220.9889947	-1	[M+HCOO]-	HBAIZOJDXAXWHS-UHFFFAOYSA-M	C7H5NaO2S	C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]	NA	131.7982855
Cortisone acetate|C08173	401.1969389	-1	[M-H]-	ITRJWOMZKQRYTA-RFZYENFJSA-N	C23H30O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	199.034904
Cortisone acetate|C08173	423.1789389	-1	[M+Na-2H]-	ITRJWOMZKQRYTA-RFZYENFJSA-N	C23H30O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	199.834442
Cortisone acetate|C08173	447.2024389	-1	[M+HCOO]-	ITRJWOMZKQRYTA-RFZYENFJSA-N	C23H30O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	200.8657067
Dexamethasone acetate anhydrous|C08174	433.2031672	-1	[M-H]-	AKUJBENLRBOFTD-RPRRAYFGSA-N	C24H31FO6	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C	Gluco/mineralocorticoids, progestogins and derivatives	204.1386868
Dexamethasone acetate anhydrous|C08174	455.1851672	-1	[M+Na-2H]-	AKUJBENLRBOFTD-RPRRAYFGSA-N	C24H31FO6	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C	Gluco/mineralocorticoids, progestogins and derivatives	205.2012147
Dexamethasone acetate anhydrous|C08174	479.2086672	-1	[M+HCOO]-	AKUJBENLRBOFTD-RPRRAYFGSA-N	C24H31FO6	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C	Gluco/mineralocorticoids, progestogins and derivatives	206.5210973
Dexamethasone sodium phosphate|C08175	515.1228215	-1	[M-H]-	PLCQGRYPOISRTQ-FCJDYXGNSA-L	C22H28FNa2O8P	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]	NA	206.5163661
Dexamethasone sodium phosphate|C08175	537.1048215	-1	[M+Na-2H]-	PLCQGRYPOISRTQ-FCJDYXGNSA-L	C22H28FNa2O8P	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]	NA	207.8980634
Dexamethasone sodium phosphate|C08175	561.1283215	-1	[M+HCOO]-	PLCQGRYPOISRTQ-FCJDYXGNSA-L	C22H28FNa2O8P	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]	NA	209.5647277
Hydrocortisone cypionate|C08176	485.2908394	-1	[M-H]-	DLVOSEUFIRPIRM-KAQKJVHQSA-N	C29H42O6	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	206.2890901
Hydrocortisone cypionate|C08176	507.2728394	-1	[M+Na-2H]-	DLVOSEUFIRPIRM-KAQKJVHQSA-N	C29H42O6	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	208.2845268
Hydrocortisone cypionate|C08176	531.2963394	-1	[M+HCOO]-	DLVOSEUFIRPIRM-KAQKJVHQSA-N	C29H42O6	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	210.6272369
Hydrocortisone sodium succinate|C08178	483.2000126	-1	[M-H]-	HHZQLQREDATOBM-CODXZCKSSA-M	C25H33NaO8	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)[O-])O)C)O.[Na+]	NA	206.4285851
Hydrocortisone sodium succinate|C08178	505.1820126	-1	[M+Na-2H]-	HHZQLQREDATOBM-CODXZCKSSA-M	C25H33NaO8	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)[O-])O)C)O.[Na+]	NA	207.9784144
Hydrocortisone sodium succinate|C08178	529.2055126	-1	[M+HCOO]-	HHZQLQREDATOBM-CODXZCKSSA-M	C25H33NaO8	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)[O-])O)C)O.[Na+]	NA	209.8324527
Methylprednisolone acetate|C08179	415.212589	-1	[M-H]-	PLBHSZGDDKCEHR-LFYFAGGJSA-N	C24H32O6	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	201.8630475
Methylprednisolone acetate|C08179	437.194589	-1	[M+Na-2H]-	PLBHSZGDDKCEHR-LFYFAGGJSA-N	C24H32O6	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	202.8726232
Methylprednisolone acetate|C08179	461.218089	-1	[M+HCOO]-	PLBHSZGDDKCEHR-LFYFAGGJSA-N	C24H32O6	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	204.1346676
Prednisolone acetate|C08180	401.1969389	-1	[M-H]-	LRJOMUJRLNCICJ-JZYPGELDSA-N	C23H30O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	198.7308909
Prednisolone acetate|C08180	423.1789389	-1	[M+Na-2H]-	LRJOMUJRLNCICJ-JZYPGELDSA-N	C23H30O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	199.5275241
Prednisolone acetate|C08180	447.2024389	-1	[M+HCOO]-	LRJOMUJRLNCICJ-JZYPGELDSA-N	C23H30O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	200.5556356
Prednisolone tebutate|C08182	457.2595392	-1	[M-H]-	HUMXXHTVHHLNRO-KAJVQRHHSA-N	C27H38O6	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O	Gluco/mineralocorticoids, progestogins and derivatives	208.8683214
Prednisolone tebutate|C08182	479.2415392	-1	[M+Na-2H]-	HUMXXHTVHHLNRO-KAJVQRHHSA-N	C27H38O6	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O	Gluco/mineralocorticoids, progestogins and derivatives	210.5914596
Prednisolone tebutate|C08182	503.2650392	-1	[M+HCOO]-	HUMXXHTVHHLNRO-KAJVQRHHSA-N	C27H38O6	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O	Gluco/mineralocorticoids, progestogins and derivatives	212.635816
Triamcinolone acetonide|C08183	433.2031672	-1	[M-H]-	YNDXUCZADRHECN-JNQJZLCISA-N	C24H31FO6	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O	21-hydroxysteroids	205.266463
Triamcinolone acetonide|C08183	455.1851672	-1	[M+Na-2H]-	YNDXUCZADRHECN-JNQJZLCISA-N	C24H31FO6	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O	21-hydroxysteroids	206.109926
Triamcinolone acetonide|C08183	479.2086672	-1	[M+HCOO]-	YNDXUCZADRHECN-JNQJZLCISA-N	C24H31FO6	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O	21-hydroxysteroids	207.1898422
Triamcinolone diacetate|C08184	477.1929964	-1	[M-H]-	XGMPVBXKDAHORN-RBWIMXSLSA-N	C25H31FO8	CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)OC(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	211.2060714
Triamcinolone diacetate|C08184	499.1749964	-1	[M+Na-2H]-	XGMPVBXKDAHORN-RBWIMXSLSA-N	C25H31FO8	CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)OC(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	212.5481644
Triamcinolone diacetate|C08184	523.1984964	-1	[M+HCOO]-	XGMPVBXKDAHORN-RBWIMXSLSA-N	C25H31FO8	CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)OC(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	214.1734651
Triamcinolone hexacetonide|C08185	531.2763322	-1	[M-H]-	TZIZWYVVGLXXFV-FLRHRWPCSA-N	C30H41FO7	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O	Gluco/mineralocorticoids, progestogins and derivatives	221.0920306
Triamcinolone hexacetonide|C08185	553.2583322	-1	[M+Na-2H]-	TZIZWYVVGLXXFV-FLRHRWPCSA-N	C30H41FO7	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O	Gluco/mineralocorticoids, progestogins and derivatives	223.4650409
Triamcinolone hexacetonide|C08185	577.2818322	-1	[M+HCOO]-	TZIZWYVVGLXXFV-FLRHRWPCSA-N	C30H41FO7	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O	Gluco/mineralocorticoids, progestogins and derivatives	226.2144684
Fludrocortisone acetate|C08186	421.2031672	-1	[M-H]-	SYWHXTATXSMDSB-GSLJADNHSA-N	C23H31FO6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	201.235539
Fludrocortisone acetate|C08186	443.1851672	-1	[M+Na-2H]-	SYWHXTATXSMDSB-GSLJADNHSA-N	C23H31FO6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	202.1941931
Fludrocortisone acetate|C08186	467.2086672	-1	[M+HCOO]-	SYWHXTATXSMDSB-GSLJADNHSA-N	C23H31FO6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	203.400258
Cabergoline|C08187	450.2874257	-1	[M-H]-	KORNTPPJEAJQIU-KJXAQDMKSA-N	C26H37N5O2	CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C	Lysergic acids and derivatives	206.0902941
Cabergoline|C08187	472.2694257	-1	[M+Na-2H]-	KORNTPPJEAJQIU-KJXAQDMKSA-N	C26H37N5O2	CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C	Lysergic acids and derivatives	207.3163142
Cabergoline|C08187	496.2929257	-1	[M+HCOO]-	KORNTPPJEAJQIU-KJXAQDMKSA-N	C26H37N5O2	CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C	Lysergic acids and derivatives	208.8113466
Aurothioglucose|C08193	390.9919882	-1	[M-H]-	XHVAWZZCDCWGBK-WYRLRVFGSA-M	C6H11AuO5S	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+]	NA	149.9206534
Aurothioglucose|C08193	412.9739882	-1	[M+Na-2H]-	XHVAWZZCDCWGBK-WYRLRVFGSA-M	C6H11AuO5S	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+]	NA	151.7849125
Aurothioglucose|C08193	436.9974882	-1	[M+HCOO]-	XHVAWZZCDCWGBK-WYRLRVFGSA-M	C6H11AuO5S	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+]	NA	153.9072079
Meclofenoxate|C08195	256.0745712	-1	[M-H]-	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	C12H16ClNO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	159.8778158
Meclofenoxate|C08195	278.0565712	-1	[M+Na-2H]-	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	C12H16ClNO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	160.4028944
Meclofenoxate|C08195	302.0800712	-1	[M+HCOO]-	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	C12H16ClNO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	161.0803992
Neostigmine bromide|C08197	301.0556901	-1	[M-H]-	LULNWZDBKTWDGK-UHFFFAOYSA-M	C12H19BrN2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]	Phenoxy compounds	170.2540544
Neostigmine bromide|C08197	323.0376901	-1	[M+Na-2H]-	LULNWZDBKTWDGK-UHFFFAOYSA-M	C12H19BrN2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]	Phenoxy compounds	171.6156181
Neostigmine bromide|C08197	347.0611901	-1	[M+HCOO]-	LULNWZDBKTWDGK-UHFFFAOYSA-M	C12H19BrN2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]	Phenoxy compounds	173.1778533
Neostigmine methylsulfate|C08200	333.1125576	-1	[M-H]-	OSZNNLWOYWAHSS-UHFFFAOYSA-M	C13H22N2O6S	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]	Phenoxy compounds	177.8194995
Neostigmine methylsulfate|C08200	355.0945576	-1	[M+Na-2H]-	OSZNNLWOYWAHSS-UHFFFAOYSA-M	C13H22N2O6S	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]	Phenoxy compounds	178.7935452
Neostigmine methylsulfate|C08200	379.1180576	-1	[M+HCOO]-	OSZNNLWOYWAHSS-UHFFFAOYSA-M	C13H22N2O6S	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]	Phenoxy compounds	179.9413039
Acetylcholine chloride|C08201	180.0796566	-1	[M-H]-	JUGOREOARAHOCO-UHFFFAOYSA-M	C7H16ClNO2	CC(=O)OCC[N+](C)(C)C.[Cl-]	Acyl cholines	149.0075871
Acetylcholine chloride|C08201	202.0616566	-1	[M+Na-2H]-	JUGOREOARAHOCO-UHFFFAOYSA-M	C7H16ClNO2	CC(=O)OCC[N+](C)(C)C.[Cl-]	Acyl cholines	151.3132293
Acetylcholine chloride|C08201	226.0851566	-1	[M+HCOO]-	JUGOREOARAHOCO-UHFFFAOYSA-M	C7H16ClNO2	CC(=O)OCC[N+](C)(C)C.[Cl-]	Acyl cholines	153.8832596
Bethanechol chloride|C08202	195.0905556	-1	[M-H]-	XXRMYXBSBOVVBH-UHFFFAOYSA-N	C7H17ClN2O2	CC(C[N+](C)(C)C)OC(=O)N.[Cl-]	Tetraalkylammonium salts	151.3142476
Bethanechol chloride|C08202	217.0725556	-1	[M+Na-2H]-	XXRMYXBSBOVVBH-UHFFFAOYSA-N	C7H17ClN2O2	CC(C[N+](C)(C)C)OC(=O)N.[Cl-]	Tetraalkylammonium salts	153.3834101
Bethanechol chloride|C08202	241.0960556	-1	[M+HCOO]-	XXRMYXBSBOVVBH-UHFFFAOYSA-N	C7H17ClN2O2	CC(C[N+](C)(C)C)OC(=O)N.[Cl-]	Tetraalkylammonium salts	155.6999509
Doxercalciferol|C08211	411.326831	-1	[M-H]-	HKXBNHCUPKIYDM-CGMHZMFXSA-N	C28H44O2	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	Vitamin D and derivatives	207.7150477
Doxercalciferol|C08211	433.308831	-1	[M+Na-2H]-	HKXBNHCUPKIYDM-CGMHZMFXSA-N	C28H44O2	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	Vitamin D and derivatives	209.7803332
Doxercalciferol|C08211	457.332331	-1	[M+HCOO]-	HKXBNHCUPKIYDM-CGMHZMFXSA-N	C28H44O2	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	Vitamin D and derivatives	212.20777
Levothyroxine sodium anhydrous|C08212	797.6613442	-1	[M-H]-	YDTFRJLNMPSCFM-YDALLXLXSA-M	C15H10I4NNaO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)[O-])N.[Na+]	NA	229.1416101
Levothyroxine sodium anhydrous|C08212	819.6433442	-1	[M+Na-2H]-	YDTFRJLNMPSCFM-YDALLXLXSA-M	C15H10I4NNaO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)[O-])N.[Na+]	NA	231.8578632
Levothyroxine sodium anhydrous|C08212	843.6668442	-1	[M+HCOO]-	YDTFRJLNMPSCFM-YDALLXLXSA-M	C15H10I4NNaO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)[O-])N.[Na+]	NA	234.930545
Iopanoic acid|C08217	569.7929227	-1	[M-H]-	OIRFJRBSRORBCM-UHFFFAOYSA-N	C11H12I3NO2	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O	Phenylpropanoic acids	194.6106334
Iopanoic acid|C08217	591.7749227	-1	[M+Na-2H]-	OIRFJRBSRORBCM-UHFFFAOYSA-N	C11H12I3NO2	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O	Phenylpropanoic acids	196.7847641
Iopanoic acid|C08217	615.7984227	-1	[M+HCOO]-	OIRFJRBSRORBCM-UHFFFAOYSA-N	C11H12I3NO2	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O	Phenylpropanoic acids	199.2722799
Potassium iodide|C08219	164.8608797	-1	[M-H]-	NLKNQRATVPKPDG-UHFFFAOYSA-M	IK	[K+].[I-]	NA	198.2154877
Potassium iodide|C08219	186.8428797	-1	[M+Na-2H]-	NLKNQRATVPKPDG-UHFFFAOYSA-M	IK	[K+].[I-]	NA	209.9288559
Potassium iodide|C08219	210.8663797	-1	[M+HCOO]-	NLKNQRATVPKPDG-UHFFFAOYSA-M	IK	[K+].[I-]	NA	222.6825697
Risedronic acid|C08233	281.993775	-1	[M-H]-	IIDJRNMFWXDHID-UHFFFAOYSA-N	C7H11NO7P2	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	150.0192608
Risedronic acid|C08233	303.975775	-1	[M+Na-2H]-	IIDJRNMFWXDHID-UHFFFAOYSA-N	C7H11NO7P2	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	150.3406323
Risedronic acid|C08233	327.999275	-1	[M+HCOO]-	IIDJRNMFWXDHID-UHFFFAOYSA-N	C7H11NO7P2	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	150.7918574
beta-Cymaropyranose|C08234	161.081909	-1	[M-H]-	DBDJCJKVEBFXHG-XZBKPIIZSA-N	C7H14O4	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)OC)O	Hexoses	133.1874168
beta-Cymaropyranose|C08234	183.063909	-1	[M+Na-2H]-	DBDJCJKVEBFXHG-XZBKPIIZSA-N	C7H14O4	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)OC)O	Hexoses	134.7164024
beta-Cymaropyranose|C08234	207.087409	-1	[M+HCOO]-	DBDJCJKVEBFXHG-XZBKPIIZSA-N	C7H14O4	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)OC)O	Hexoses	136.4606947
Digitalose|C08235	177.0768237	-1	[M-H]-	OEKPKBBXXDGXNB-IBISWUOJSA-N	C7H14O5	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OC)O	Hexoses	135.2163182
Digitalose|C08235	199.0588237	-1	[M+Na-2H]-	OEKPKBBXXDGXNB-IBISWUOJSA-N	C7H14O5	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OC)O	Hexoses	136.4457212
Digitalose|C08235	223.0823237	-1	[M+HCOO]-	OEKPKBBXXDGXNB-IBISWUOJSA-N	C7H14O5	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OC)O	Hexoses	137.8666147
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose|C08238	989.3202057	-1	[M-H]-	NCIHJQNXRKJRMJ-HKJJPIHFSA-N	C36H62O31	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	281.3648674
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose|C08238	1011.302206	-1	[M+Na-2H]-	NCIHJQNXRKJRMJ-HKJJPIHFSA-N	C36H62O31	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	285.8191319
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose|C08238	1035.325706	-1	[M+HCOO]-	NCIHJQNXRKJRMJ-HKJJPIHFSA-N	C36H62O31	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	290.7796931
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate|C08241	343.0646412	-1	[M-H]-	ZGUYXYAGTSSIIA-DUQBLKLASA-M	C12H17NaO10	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O)O)O.[Na+]	NA	167.8198827
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate|C08241	365.0466412	-1	[M+Na-2H]-	ZGUYXYAGTSSIIA-DUQBLKLASA-M	C12H17NaO10	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O)O)O.[Na+]	NA	167.7893087
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate|C08241	389.0701412	-1	[M+HCOO]-	ZGUYXYAGTSSIIA-DUQBLKLASA-M	C12H17NaO10	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O)O)O.[Na+]	NA	167.8797084
Lychnose|C08242	665.2145587	-1	[M-H]-	BNOGJEJAYILSFT-XNSRJBNMSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	227.3997713
Lychnose|C08242	687.1965587	-1	[M+Na-2H]-	BNOGJEJAYILSFT-XNSRJBNMSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	228.6512898
Lychnose|C08242	711.2200587	-1	[M+HCOO]-	BNOGJEJAYILSFT-XNSRJBNMSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	230.183871
Melezitose|C08243	503.1617352	-1	[M-H]-	QWIZNVHXZXRPDR-WSCXOGSTSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O	Oligosaccharides	206.2594522
Melezitose|C08243	525.1437352	-1	[M+Na-2H]-	QWIZNVHXZXRPDR-WSCXOGSTSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O	Oligosaccharides	206.2152035
Melezitose|C08243	549.1672352	-1	[M+HCOO]-	QWIZNVHXZXRPDR-WSCXOGSTSA-N	C18H32O16	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O	Oligosaccharides	206.3265865
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose|C08244	325.1139971	-1	[M-H]-	VSRVRBXGIRFARR-OUEGHFHCSA-N	C12H22O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O	O-glycosyl compounds	173.3098535
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose|C08244	347.0959971	-1	[M+Na-2H]-	VSRVRBXGIRFARR-OUEGHFHCSA-N	C12H22O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O	O-glycosyl compounds	173.0629719
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose|C08244	371.1194971	-1	[M+HCOO]-	VSRVRBXGIRFARR-OUEGHFHCSA-N	C12H22O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O	O-glycosyl compounds	172.9200097
Robinobiose|C08246	325.1139971	-1	[M-H]-	OVVGHDNPYGTYIT-PEPLWKDOSA-N	C12H22O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O	O-glycosyl compounds	173.3174081
Robinobiose|C08246	347.0959971	-1	[M+Na-2H]-	OVVGHDNPYGTYIT-PEPLWKDOSA-N	C12H22O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O	O-glycosyl compounds	173.0710552
Robinobiose|C08246	371.1194971	-1	[M+HCOO]-	OVVGHDNPYGTYIT-PEPLWKDOSA-N	C12H22O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O	O-glycosyl compounds	172.9286659
Sesamose|C08248	665.2145587	-1	[M-H]-	LAOVEVDFIVNYLQ-QDQSDLQTSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	226.6763869
Sesamose|C08248	687.1965587	-1	[M+Na-2H]-	LAOVEVDFIVNYLQ-QDQSDLQTSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	227.9719764
Sesamose|C08248	711.2200587	-1	[M+HCOO]-	LAOVEVDFIVNYLQ-QDQSDLQTSA-N	C24H42O21	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	229.5520265
Pyrimidine 5'-deoxynucleotide|C08249	276.0516479	-1	[M-H]-	QDAORZZEZZMZPB-DJLDLDEBSA-O	C9H14N2O6P	C1[C@@H]([C@H](O[C@H]1[N+]2=CC=CN=C2)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	157.2840696
Pyrimidine 5'-deoxynucleotide|C08249	298.0336479	-1	[M+Na-2H]-	QDAORZZEZZMZPB-DJLDLDEBSA-O	C9H14N2O6P	C1[C@@H]([C@H](O[C@H]1[N+]2=CC=CN=C2)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	157.053018
Pyrimidine 5'-deoxynucleotide|C08249	322.0571479	-1	[M+HCOO]-	QDAORZZEZZMZPB-DJLDLDEBSA-O	C9H14N2O6P	C1[C@@H]([C@H](O[C@H]1[N+]2=CC=CN=C2)COP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside monophosphates	156.9077596
Sophorose|C08250	341.1089117	-1	[M-H]-	HIWPGCMGAMJNRG-BTLHAWITSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	O-glycosyl compounds	174.9924719
Sophorose|C08250	363.0909117	-1	[M+Na-2H]-	HIWPGCMGAMJNRG-BTLHAWITSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	O-glycosyl compounds	174.5648206
Sophorose|C08250	387.1144117	-1	[M+HCOO]-	HIWPGCMGAMJNRG-BTLHAWITSA-N	C12H22O11	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	O-glycosyl compounds	174.2273243
Umbelliferose|C08251	503.1617352	-1	[M-H]-	LNRUEZIDUKQGRH-DOQKTTIXSA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)CO)O)O)O)O)O)O	O-glycosyl compounds	206.2594522
Umbelliferose|C08251	525.1437352	-1	[M+Na-2H]-	LNRUEZIDUKQGRH-DOQKTTIXSA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)CO)O)O)O)O)O)O	O-glycosyl compounds	206.2152035
Umbelliferose|C08251	549.1672352	-1	[M+HCOO]-	LNRUEZIDUKQGRH-DOQKTTIXSA-N	C18H32O16	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)CO)O)O)O)O)O)O	O-glycosyl compounds	206.3265865
Verbascose|C08252	827.2673822	-1	[M-H]-	FLUADVWHMHPUCG-SWPIJASHSA-N	C30H52O26	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	244.9064638
Verbascose|C08252	849.2493822	-1	[M+Na-2H]-	FLUADVWHMHPUCG-SWPIJASHSA-N	C30H52O26	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	247.8028666
Verbascose|C08252	873.2728822	-1	[M+HCOO]-	FLUADVWHMHPUCG-SWPIJASHSA-N	C30H52O26	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O	Oligosaccharides	251.108675
Clusianose|C08254	343.1245618	-1	[M-H]-	KMBKXANDSFBRCO-VCKNUUNJSA-N	C12H24O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@](CO)([C@@H]([C@@H](CO)O)O)O)O)O)O)O	Glycosylglycerols	176.0009142
Clusianose|C08254	365.1065618	-1	[M+Na-2H]-	KMBKXANDSFBRCO-VCKNUUNJSA-N	C12H24O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@](CO)([C@@H]([C@@H](CO)O)O)O)O)O)O)O	Glycosylglycerols	175.7085314
Clusianose|C08254	389.1300618	-1	[M+HCOO]-	KMBKXANDSFBRCO-VCKNUUNJSA-N	C12H24O11	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@](CO)([C@@H]([C@@H](CO)O)O)O)O)O)O)O	Glycosylglycerols	175.5190678
Perseitol|C08255	211.082303	-1	[M-H]-	OXQKEKGBFMQTML-RYRJNEICSA-N	C7H16O7	C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O	Sugar alcohols	140.0161677
Perseitol|C08255	233.064303	-1	[M+Na-2H]-	OXQKEKGBFMQTML-RYRJNEICSA-N	C7H16O7	C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O	Sugar alcohols	140.8931081
Perseitol|C08255	257.087803	-1	[M+HCOO]-	OXQKEKGBFMQTML-RYRJNEICSA-N	C7H16O7	C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O	Sugar alcohols	141.9416941
(+)-Quercitol|C08258	163.0611736	-1	[M-H]-	IMPKVMRTXBRHRB-MBMOQRBOSA-N	C6H12O5	C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	127.3600253
(+)-Quercitol|C08258	185.0431736	-1	[M+Na-2H]-	IMPKVMRTXBRHRB-MBMOQRBOSA-N	C6H12O5	C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	128.6671408
(+)-Quercitol|C08258	209.0666736	-1	[M+HCOO]-	IMPKVMRTXBRHRB-MBMOQRBOSA-N	C6H12O5	C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	130.161089
Azelaic acid|C08261	187.0975591	-1	[M-H]-	BDJRBEYXGGNYIS-UHFFFAOYSA-N	C9H16O4	C(CCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	143.7791184
Azelaic acid|C08261	209.0795591	-1	[M+Na-2H]-	BDJRBEYXGGNYIS-UHFFFAOYSA-N	C9H16O4	C(CCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	145.0718046
Azelaic acid|C08261	233.1030591	-1	[M+HCOO]-	BDJRBEYXGGNYIS-UHFFFAOYSA-N	C9H16O4	C(CCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	146.579365
3-Methylbutanoic acid|C08262	101.0607796	-1	[M-H]-	GWYFCOCPABKNJV-UHFFFAOYSA-N	C5H10O2	CC(C)CC(=O)O	Methyl-branched fatty acids	126.7265348
3-Methylbutanoic acid|C08262	123.0427796	-1	[M+Na-2H]-	GWYFCOCPABKNJV-UHFFFAOYSA-N	C5H10O2	CC(C)CC(=O)O	Methyl-branched fatty acids	130.6716626
3-Methylbutanoic acid|C08262	147.0662796	-1	[M+HCOO]-	GWYFCOCPABKNJV-UHFFFAOYSA-N	C5H10O2	CC(C)CC(=O)O	Methyl-branched fatty acids	135.0258835
beta-Alaninebetaine|C08263	130.0873288	-1	[M-H]-	ACZVSMNFVFBOTM-UHFFFAOYSA-N	C6H13NO2	C[N+](C)(C)CCC(=O)[O-]	Tetraalkylammonium salts	137.7070163
beta-Alaninebetaine|C08263	152.0693288	-1	[M+Na-2H]-	ACZVSMNFVFBOTM-UHFFFAOYSA-N	C6H13NO2	C[N+](C)(C)CCC(=O)[O-]	Tetraalkylammonium salts	139.9735598
beta-Alaninebetaine|C08263	176.0928288	-1	[M+HCOO]-	ACZVSMNFVFBOTM-UHFFFAOYSA-N	C6H13NO2	C[N+](C)(C)CCC(=O)[O-]	Tetraalkylammonium salts	142.4947993
L-Albizziine|C08264	146.0570912	-1	[M-H]-	GZYFIMLSHBLMKF-REOHCLBHSA-N	C4H9N3O3	C([C@@H](C(=O)O)N)NC(=O)N	L-alpha-amino acids	126.4100707
L-Albizziine|C08264	168.0390912	-1	[M+Na-2H]-	GZYFIMLSHBLMKF-REOHCLBHSA-N	C4H9N3O3	C([C@@H](C(=O)O)N)NC(=O)N	L-alpha-amino acids	128.6652457
L-Albizziine|C08264	192.0625912	-1	[M+HCOO]-	GZYFIMLSHBLMKF-REOHCLBHSA-N	C4H9N3O3	C([C@@H](C(=O)O)N)NC(=O)N	L-alpha-amino acids	131.1851753
Alliin|C08265	176.0386643	-1	[M-H]-	XUHLIQGRKRUKPH-ITZCMCNPSA-N	C6H11NO3S	C=CCS(=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	135.7643862
Alliin|C08265	198.0206643	-1	[M+Na-2H]-	XUHLIQGRKRUKPH-ITZCMCNPSA-N	C6H11NO3S	C=CCS(=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	137.7528089
Alliin|C08265	222.0441643	-1	[M+HCOO]-	XUHLIQGRKRUKPH-ITZCMCNPSA-N	C6H11NO3S	C=CCS(=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	139.9910355
L-alpha-Amino-gamma-oxalylaminobutyric acid|C08266	189.0516715	-1	[M-H]-	DSBZQNMJXKJWTO-VKHMYHEASA-N	C6H10N2O5	C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	136.0582789
L-alpha-Amino-gamma-oxalylaminobutyric acid|C08266	211.0336715	-1	[M+Na-2H]-	DSBZQNMJXKJWTO-VKHMYHEASA-N	C6H10N2O5	C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	137.2131852
L-alpha-Amino-gamma-oxalylaminobutyric acid|C08266	235.0571715	-1	[M+HCOO]-	DSBZQNMJXKJWTO-VKHMYHEASA-N	C6H10N2O5	C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	138.5495614
L-Azetidine 2-carboxylic acid|C08267	100.0403785	-1	[M-H]-	IADUEWIQBXOCDZ-VKHMYHEASA-N	C4H7NO2	C1CN[C@@H]1C(=O)O	L-alpha-amino acids	118.5443144
L-Azetidine 2-carboxylic acid|C08267	122.0223785	-1	[M+Na-2H]-	IADUEWIQBXOCDZ-VKHMYHEASA-N	C4H7NO2	C1CN[C@@H]1C(=O)O	L-alpha-amino acids	121.6282682
L-Azetidine 2-carboxylic acid|C08267	146.0458785	-1	[M+HCOO]-	IADUEWIQBXOCDZ-VKHMYHEASA-N	C4H7NO2	C1CN[C@@H]1C(=O)O	L-alpha-amino acids	125.0417308
L-Baikiain|C08268	126.0560286	-1	[M-H]-	YCQPUTODZKESPK-YFKPBYRVSA-N	C6H9NO2	C1C=CCN[C@@H]1C(=O)O	L-alpha-amino acids	124.9048445
L-Baikiain|C08268	148.0380286	-1	[M+Na-2H]-	YCQPUTODZKESPK-YFKPBYRVSA-N	C6H9NO2	C1C=CCN[C@@H]1C(=O)O	L-alpha-amino acids	126.9717886
L-Baikiain|C08268	172.0615286	-1	[M+HCOO]-	YCQPUTODZKESPK-YFKPBYRVSA-N	C6H9NO2	C1C=CCN[C@@H]1C(=O)O	L-alpha-amino acids	129.2905352
(-)-Betonicine|C08269	158.0822434	-1	[M-H]-	MUNWAHDYFVYIKH-RITPCOANSA-N	C7H13NO3	C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C	Proline and derivatives	139.65114
(-)-Betonicine|C08269	180.0642434	-1	[M+Na-2H]-	MUNWAHDYFVYIKH-RITPCOANSA-N	C7H13NO3	C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C	Proline and derivatives	140.8903972
(-)-Betonicine|C08269	204.0877434	-1	[M+HCOO]-	MUNWAHDYFVYIKH-RITPCOANSA-N	C7H13NO3	C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C	Proline and derivatives	142.2989662
L-Canaline|C08270	133.0618423	-1	[M-H]-	FQPGMQABJNQLLF-VKHMYHEASA-N	C4H10N2O3	C(CON)[C@@H](C(=O)O)N	Alpha amino acids	124.2620345
L-Canaline|C08270	155.0438423	-1	[M+Na-2H]-	FQPGMQABJNQLLF-VKHMYHEASA-N	C4H10N2O3	C(CON)[C@@H](C(=O)O)N	Alpha amino acids	126.9240464
L-Canaline|C08270	179.0673423	-1	[M+HCOO]-	FQPGMQABJNQLLF-VKHMYHEASA-N	C4H10N2O3	C(CON)[C@@H](C(=O)O)N	Alpha amino acids	129.8872209
Coprine|C08271	201.088057	-1	[M-H]-	OEEZRBUCLFMTLD-YFKPBYRVSA-N	C8H14N2O4	C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O	L-alpha-amino acids	142.0172411
Coprine|C08271	223.070057	-1	[M+Na-2H]-	OEEZRBUCLFMTLD-YFKPBYRVSA-N	C8H14N2O4	C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O	L-alpha-amino acids	142.5619164
Coprine|C08271	247.093557	-1	[M+HCOO]-	OEEZRBUCLFMTLD-YFKPBYRVSA-N	C8H14N2O4	C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O	L-alpha-amino acids	143.2430816
Kinetin|C08272	214.07341	-1	[M-H]-	QANMHLXAZMSUEX-UHFFFAOYSA-N	C10H9N5O	C1=COC(=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	148.8083818
Kinetin|C08272	236.05541	-1	[M+Na-2H]-	QANMHLXAZMSUEX-UHFFFAOYSA-N	C10H9N5O	C1=COC(=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	148.4811145
Kinetin|C08272	260.07891	-1	[M+HCOO]-	QANMHLXAZMSUEX-UHFFFAOYSA-N	C10H9N5O	C1=COC(=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	148.215884
2,5-Dihydrophenylalanine|C08273	166.0873288	-1	[M-H]-	FSZMHEMPLAVBQZ-QMMMGPOBSA-N	C9H13NO2	C1C=CCC(=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	137.4081152
2,5-Dihydrophenylalanine|C08273	188.0693288	-1	[M+Na-2H]-	FSZMHEMPLAVBQZ-QMMMGPOBSA-N	C9H13NO2	C1C=CCC(=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	138.5651732
2,5-Dihydrophenylalanine|C08273	212.0928288	-1	[M+HCOO]-	FSZMHEMPLAVBQZ-QMMMGPOBSA-N	C9H13NO2	C1C=CCC(=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	139.910903
L-Djenkolic acid|C08275	253.032199	-1	[M-H]-	JMQMNWIBUCGUDO-WHFBIAKZSA-N	C7H14N2O4S2	C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	151.6572388
L-Djenkolic acid|C08275	275.014199	-1	[M+Na-2H]-	JMQMNWIBUCGUDO-WHFBIAKZSA-N	C7H14N2O4S2	C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	152.7528319
L-Djenkolic acid|C08275	299.037699	-1	[M+HCOO]-	JMQMNWIBUCGUDO-WHFBIAKZSA-N	C7H14N2O4S2	C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	154.0414214
3-(Methylthio)propanoate|C08276	119.0172006	-1	[M-H]-	CAOMCZAIALVUPA-UHFFFAOYSA-N	C4H8O2S	CSCCC(=O)O	Straight chain fatty acids	133.0071331
3-(Methylthio)propanoate|C08276	140.9992006	-1	[M+Na-2H]-	CAOMCZAIALVUPA-UHFFFAOYSA-N	C4H8O2S	CSCCC(=O)O	Straight chain fatty acids	136.8916259
3-(Methylthio)propanoate|C08276	165.0227006	-1	[M+HCOO]-	CAOMCZAIALVUPA-UHFFFAOYSA-N	C4H8O2S	CSCCC(=O)O	Straight chain fatty acids	141.1785263
Sebacic acid|C08277	201.1132092	-1	[M-H]-	CXMXRPHRNRROMY-UHFFFAOYSA-N	C10H18O4	C(CCCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	148.4466207
Sebacic acid|C08277	223.0952092	-1	[M+Na-2H]-	CXMXRPHRNRROMY-UHFFFAOYSA-N	C10H18O4	C(CCCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	149.5642982
Sebacic acid|C08277	247.1187092	-1	[M+HCOO]-	CXMXRPHRNRROMY-UHFFFAOYSA-N	C10H18O4	C(CCCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	150.8899637
Suberic acid|C08278	173.081909	-1	[M-H]-	TYFQFVWCELRYAO-UHFFFAOYSA-N	C8H14O4	C(CCCC(=O)O)CCC(=O)O	Medium-chain fatty acids	139.1487819
Suberic acid|C08278	195.063909	-1	[M+Na-2H]-	TYFQFVWCELRYAO-UHFFFAOYSA-N	C8H14O4	C(CCCC(=O)O)CCC(=O)O	Medium-chain fatty acids	140.6728334
Suberic acid|C08278	219.087409	-1	[M+HCOO]-	TYFQFVWCELRYAO-UHFFFAOYSA-N	C8H14O4	C(CCCC(=O)O)CCC(=O)O	Medium-chain fatty acids	142.423612
Tiglic acid|C08279	99.0451296	-1	[M-H]-	UIERETOOQGIECD-ONEGZZNKSA-N	C5H8O2	C/C=C(\C)/C(=O)O	Methyl-branched fatty acids	123.2432344
Tiglic acid|C08279	121.0271296	-1	[M+Na-2H]-	UIERETOOQGIECD-ONEGZZNKSA-N	C5H8O2	C/C=C(\C)/C(=O)O	Methyl-branched fatty acids	127.1318434
Tiglic acid|C08279	145.0506296	-1	[M+HCOO]-	UIERETOOQGIECD-ONEGZZNKSA-N	C5H8O2	C/C=C(\C)/C(=O)O	Methyl-branched fatty acids	131.4226592
Hypoglycin B|C08280	269.1142718	-1	[M-H]-	UYDZYCPIQSRXKU-CIUDSAMLSA-N	C12H18N2O5	C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	162.1196362
Hypoglycin B|C08280	291.0962718	-1	[M+Na-2H]-	UYDZYCPIQSRXKU-CIUDSAMLSA-N	C12H18N2O5	C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	162.3780401
Hypoglycin B|C08280	315.1197718	-1	[M+HCOO]-	UYDZYCPIQSRXKU-CIUDSAMLSA-N	C12H18N2O5	C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	162.773937
Docosanoic acid|C08281	339.326831	-1	[M-H]-	UKMSUNONTOPOIO-UHFFFAOYSA-N	C22H44O2	CCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	192.661705
Docosanoic acid|C08281	361.308831	-1	[M+Na-2H]-	UKMSUNONTOPOIO-UHFFFAOYSA-N	C22H44O2	CCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	194.4901462
Docosanoic acid|C08281	385.332331	-1	[M+HCOO]-	UKMSUNONTOPOIO-UHFFFAOYSA-N	C22H44O2	CCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	196.6657837
Chaulmoogric acid|C08282	279.2329305	-1	[M-H]-	XMVQWNRDPAAMJB-QGZVFWFLSA-N	C18H32O2	C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O	Long-chain fatty acids	179.3667761
Chaulmoogric acid|C08282	301.2149305	-1	[M+Na-2H]-	XMVQWNRDPAAMJB-QGZVFWFLSA-N	C18H32O2	C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O	Long-chain fatty acids	180.4604623
Chaulmoogric acid|C08282	325.2384305	-1	[M+HCOO]-	XMVQWNRDPAAMJB-QGZVFWFLSA-N	C18H32O2	C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O	Long-chain fatty acids	181.8087783
Homostachydrine|C08283	156.1029788	-1	[M-H]-	XULZWQRXYTVUTE-UHFFFAOYSA-N	C8H15NO2	C[N+]1(CCCCC1C(=O)[O-])C	Alpha amino acids	141.2884866
Homostachydrine|C08283	178.0849788	-1	[M+Na-2H]-	XULZWQRXYTVUTE-UHFFFAOYSA-N	C8H15NO2	C[N+]1(CCCCC1C(=O)[O-])C	Alpha amino acids	142.541987
Homostachydrine|C08283	202.1084788	-1	[M+HCOO]-	XULZWQRXYTVUTE-UHFFFAOYSA-N	C8H15NO2	C[N+]1(CCCCC1C(=O)[O-])C	Alpha amino acids	143.9690791
gamma-Hydroxy-L-arginine|C08284	189.0992904	-1	[M-H]-	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	C6H14N4O3	C([C@@H](C(=O)O)N)C(CN=C(N)N)O	L-alpha-amino acids	137.9458405
gamma-Hydroxy-L-arginine|C08284	211.0812904	-1	[M+Na-2H]-	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	C6H14N4O3	C([C@@H](C(=O)O)N)C(CN=C(N)N)O	L-alpha-amino acids	139.1819009
gamma-Hydroxy-L-arginine|C08284	235.1047904	-1	[M+HCOO]-	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	C6H14N4O3	C([C@@H](C(=O)O)N)C(CN=C(N)N)O	L-alpha-amino acids	140.6123521
10,16-Dihydroxyhexadecanoic acid|C08285	287.2227598	-1	[M-H]-	VJZBXAQGWLMYMS-UHFFFAOYSA-N	C16H32O4	C(CCCCC(=O)O)CCCC(CCCCCCO)O	Long-chain fatty acids	175.0460695
10,16-Dihydroxyhexadecanoic acid|C08285	309.2047598	-1	[M+Na-2H]-	VJZBXAQGWLMYMS-UHFFFAOYSA-N	C16H32O4	C(CCCCC(=O)O)CCCC(CCCCCCO)O	Long-chain fatty acids	175.9470739
10,16-Dihydroxyhexadecanoic acid|C08285	333.2282598	-1	[M+HCOO]-	VJZBXAQGWLMYMS-UHFFFAOYSA-N	C16H32O4	C(CCCCC(=O)O)CCCC(CCCCCCO)O	Long-chain fatty acids	177.0849594
(+)-gamma-Hydroxy-L-homoarginine|C08286	203.1149405	-1	[M-H]-	UFBPWFODSIJGPL-UHNVWZDZSA-N	C7H16N4O3	C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O	L-alpha-amino acids	142.9218859
(+)-gamma-Hydroxy-L-homoarginine|C08286	225.0969405	-1	[M+Na-2H]-	UFBPWFODSIJGPL-UHNVWZDZSA-N	C7H16N4O3	C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O	L-alpha-amino acids	143.922265
(+)-gamma-Hydroxy-L-homoarginine|C08286	249.1204405	-1	[M+HCOO]-	UFBPWFODSIJGPL-UHNVWZDZSA-N	C7H16N4O3	C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O	L-alpha-amino acids	145.1046833
Hypoglycin|C08287	140.0716787	-1	[M-H]-	OOJZCXFXPZGUBJ-WDSKDSINSA-N	C7H11NO2	C=C1C[C@H]1C[C@@H](C(=O)O)N	L-alpha-amino acids	129.5750242
Hypoglycin|C08287	162.0536787	-1	[M+Na-2H]-	OOJZCXFXPZGUBJ-WDSKDSINSA-N	C7H11NO2	C=C1C[C@H]1C[C@@H](C(=O)O)N	L-alpha-amino acids	131.3191947
Hypoglycin|C08287	186.0771787	-1	[M+HCOO]-	OOJZCXFXPZGUBJ-WDSKDSINSA-N	C7H11NO2	C=C1C[C@H]1C[C@@H](C(=O)O)N	L-alpha-amino acids	133.2926697
Indospicine|C08288	172.1091268	-1	[M-H]-	SILQDLDAWPQMEL-YFKPBYRVSA-N	C7H15N3O2	C(CCC(=N)N)C[C@@H](C(=O)O)N	L-alpha-amino acids	136.4246828
Indospicine|C08288	194.0911268	-1	[M+Na-2H]-	SILQDLDAWPQMEL-YFKPBYRVSA-N	C7H15N3O2	C(CCC(=N)N)C[C@@H](C(=O)O)N	L-alpha-amino acids	137.9302799
Indospicine|C08288	218.1146268	-1	[M+HCOO]-	SILQDLDAWPQMEL-YFKPBYRVSA-N	C7H15N3O2	C(CCC(=N)N)C[C@@H](C(=O)O)N	L-alpha-amino acids	139.6573075
Isowillardiine|C08289	198.0520058	-1	[M-H]-	AZSWUZQIIMMKOZ-BYPYZUCNSA-N	C7H9N3O4	C1=CNC(=O)N(C1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	139.121489
Isowillardiine|C08289	220.0340058	-1	[M+Na-2H]-	AZSWUZQIIMMKOZ-BYPYZUCNSA-N	C7H9N3O4	C1=CNC(=O)N(C1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	139.7903306
Isowillardiine|C08289	244.0575058	-1	[M+HCOO]-	AZSWUZQIIMMKOZ-BYPYZUCNSA-N	C7H9N3O4	C1=CNC(=O)N(C1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	140.5972421
Lathyrine|C08290	181.0730756	-1	[M-H]-	LIRGSTWGMWYHBN-YFKPBYRVSA-N	C7H10N4O2	C1=CN=C(N=C1C[C@@H](C(=O)O)N)N	L-alpha-amino acids	136.5392401
Lathyrine|C08290	203.0550756	-1	[M+Na-2H]-	LIRGSTWGMWYHBN-YFKPBYRVSA-N	C7H10N4O2	C1=CN=C(N=C1C[C@@H](C(=O)O)N)N	L-alpha-amino acids	137.3643675
Lathyrine|C08290	227.0785756	-1	[M+HCOO]-	LIRGSTWGMWYHBN-YFKPBYRVSA-N	C7H10N4O2	C1=CN=C(N=C1C[C@@H](C(=O)O)N)N	L-alpha-amino acids	138.3462125
3-Methylamino-L-alanine|C08291	117.0669276	-1	[M-H]-	UJVHVMNGOZXSOZ-VKHMYHEASA-N	C4H10N2O2	CNC[C@@H](C(=O)O)N	Alpha amino acids	124.4353934
3-Methylamino-L-alanine|C08291	139.0489276	-1	[M+Na-2H]-	UJVHVMNGOZXSOZ-VKHMYHEASA-N	C4H10N2O2	CNC[C@@H](C(=O)O)N	Alpha amino acids	127.7571201
3-Methylamino-L-alanine|C08291	163.0724276	-1	[M+HCOO]-	UJVHVMNGOZXSOZ-VKHMYHEASA-N	C4H10N2O2	CNC[C@@H](C(=O)O)N	Alpha amino acids	131.4334919
alpha-(Methylenecyclopropyl)glycine|C08292	126.0560286	-1	[M-H]-	MPIZVHPMGFWKMJ-UHFFFAOYSA-N	C6H9NO2	C=C1CC1C(C(=O)O)N	L-alpha-amino acids	124.3180253
alpha-(Methylenecyclopropyl)glycine|C08292	148.0380286	-1	[M+Na-2H]-	MPIZVHPMGFWKMJ-UHFFFAOYSA-N	C6H9NO2	C=C1CC1C(C(=O)O)N	L-alpha-amino acids	126.4332539
alpha-(Methylenecyclopropyl)glycine|C08292	172.0615286	-1	[M+HCOO]-	MPIZVHPMGFWKMJ-UHFFFAOYSA-N	C6H9NO2	C=C1CC1C(C(=O)O)N	L-alpha-amino acids	128.8023972
O-Oxalylhomoserine|C08294	190.0356871	-1	[M-H]-	VKKDEHWBBKSWQQ-VKHMYHEASA-N	C6H9NO6	C(COC(=O)C(=O)O)[C@@H](C(=O)O)N	Alpha amino acids	136.1648943
O-Oxalylhomoserine|C08294	212.0176871	-1	[M+Na-2H]-	VKKDEHWBBKSWQQ-VKHMYHEASA-N	C6H9NO6	C(COC(=O)C(=O)O)[C@@H](C(=O)O)N	Alpha amino acids	137.3503581
O-Oxalylhomoserine|C08294	236.0411871	-1	[M+HCOO]-	VKKDEHWBBKSWQQ-VKHMYHEASA-N	C6H9NO6	C(COC(=O)C(=O)O)[C@@H](C(=O)O)N	Alpha amino acids	138.719559
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide|C08295	176.0386643	-1	[M-H]-	OKYHUOHBRKWCQJ-FTJYXMLISA-N	C6H11NO3S	C/C=C/S(=O)C[C@@H](C(=O)O)N	Alpha amino acids	135.7301684
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide|C08295	198.0206643	-1	[M+Na-2H]-	OKYHUOHBRKWCQJ-FTJYXMLISA-N	C6H11NO3S	C/C=C/S(=O)C[C@@H](C(=O)O)N	Alpha amino acids	137.7229515
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide|C08295	222.0441643	-1	[M+HCOO]-	OKYHUOHBRKWCQJ-FTJYXMLISA-N	C6H11NO3S	C/C=C/S(=O)C[C@@H](C(=O)O)N	Alpha amino acids	139.9661261
Quisqualic acid|C08296	188.0312704	-1	[M-H]-	ASNFTDCKZKHJSW-REOHCLBHSA-N	C5H7N3O5	C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1	L-alpha-amino acids	134.8512442
Quisqualic acid|C08296	210.0132704	-1	[M+Na-2H]-	ASNFTDCKZKHJSW-REOHCLBHSA-N	C5H7N3O5	C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1	L-alpha-amino acids	135.671068
Quisqualic acid|C08296	234.0367704	-1	[M+HCOO]-	ASNFTDCKZKHJSW-REOHCLBHSA-N	C5H7N3O5	C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1	L-alpha-amino acids	136.6373895
Tricholomic acid|C08298	159.0411068	-1	[M-H]-	NTHMUJMQOXQYBR-OKKQSCSOSA-N	C5H8N2O4	C1[C@H](ONC1=O)[C@@H](C(=O)O)N	L-alpha-amino acids	127.3159092
Tricholomic acid|C08298	181.0231068	-1	[M+Na-2H]-	NTHMUJMQOXQYBR-OKKQSCSOSA-N	C5H8N2O4	C1[C@H](ONC1=O)[C@@H](C(=O)O)N	L-alpha-amino acids	128.5835643
Tricholomic acid|C08298	205.0466068	-1	[M+HCOO]-	NTHMUJMQOXQYBR-OKKQSCSOSA-N	C5H8N2O4	C1[C@H](ONC1=O)[C@@H](C(=O)O)N	L-alpha-amino acids	130.0352752
Bufotenine|C08299	203.1189633	-1	[M-H]-	VTTONGPRPXSUTJ-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)O	Serotonins	150.3141878
Bufotenine|C08299	225.1009633	-1	[M+Na-2H]-	VTTONGPRPXSUTJ-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)O	Serotonins	150.6034642
Bufotenine|C08299	249.1244633	-1	[M+HCOO]-	VTTONGPRPXSUTJ-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)O	Serotonins	151.0179727
D-Cathinone|C08301	148.0767641	-1	[M-H]-	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	C9H11NO	C[C@@H](C(=O)C1=CC=CC=C1)N	Alkyl-phenylketones	132.1182881
D-Cathinone|C08301	170.0587641	-1	[M+Na-2H]-	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	C9H11NO	C[C@@H](C(=O)C1=CC=CC=C1)N	Alkyl-phenylketones	133.5029301
D-Cathinone|C08301	194.0822641	-1	[M+HCOO]-	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	C9H11NO	C[C@@H](C(=O)C1=CC=CC=C1)N	Alkyl-phenylketones	135.0903352
N,N-Dimethyltryptamine|C08302	187.1240486	-1	[M-H]-	DMULVCHRPCFFGV-UHFFFAOYSA-N	C12H16N2	CN(C)CCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	147.245147
N,N-Dimethyltryptamine|C08302	209.1060486	-1	[M+Na-2H]-	DMULVCHRPCFFGV-UHFFFAOYSA-N	C12H16N2	CN(C)CCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	147.6499439
N,N-Dimethyltryptamine|C08302	233.1295486	-1	[M+HCOO]-	DMULVCHRPCFFGV-UHFFFAOYSA-N	C12H16N2	CN(C)CCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	148.1868994
Galegine|C08303	126.1036475	-1	[M-H]-	UVMLHMAIUVSYOL-UHFFFAOYSA-N	C6H13N3	CC(=CCN=C(N)N)C	Guanidines	129.6522761
Galegine|C08303	148.0856475	-1	[M+Na-2H]-	UVMLHMAIUVSYOL-UHFFFAOYSA-N	C6H13N3	CC(=CCN=C(N)N)C	Guanidines	132.5358604
Galegine|C08303	172.1091475	-1	[M+HCOO]-	UVMLHMAIUVSYOL-UHFFFAOYSA-N	C6H13N3	CC(=CCN=C(N)N)C	Guanidines	135.7449889
Gramine|C08304	173.1083986	-1	[M-H]-	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	C11H14N2	CN(C)CC1=CNC2=CC=CC=C21	3-alkylindoles	141.6549205
Gramine|C08304	195.0903986	-1	[M+Na-2H]-	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	C11H14N2	CN(C)CC1=CNC2=CC=CC=C21	3-alkylindoles	142.2193965
Gramine|C08304	219.1138986	-1	[M+HCOO]-	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	C11H14N2	CN(C)CC1=CNC2=CC=CC=C21	3-alkylindoles	142.921674
Gyromitrin|C08305	99.0563629	-1	[M-H]-	IMAGWKUTFZRWSB-HWKANZROSA-N	C4H8N2O	C/C=N/N(C)C=O	N-alkylated hydrazones	125.1501431
Gyromitrin|C08305	121.0383629	-1	[M+Na-2H]-	IMAGWKUTFZRWSB-HWKANZROSA-N	C4H8N2O	C/C=N/N(C)C=O	N-alkylated hydrazones	129.1583465
Gyromitrin|C08305	145.0618629	-1	[M+HCOO]-	IMAGWKUTFZRWSB-HWKANZROSA-N	C4H8N2O	C/C=N/N(C)C=O	N-alkylated hydrazones	133.5769882
Hexylamine|C08306	100.1131496	-1	[M-H]-	BMVXCPBXGZKUPN-UHFFFAOYSA-N	C6H15N	CCCCCCN	Monoalkylamines	130.1769627
Hexylamine|C08306	122.0951496	-1	[M+Na-2H]-	BMVXCPBXGZKUPN-UHFFFAOYSA-N	C6H15N	CCCCCCN	Monoalkylamines	134.0259319
Hexylamine|C08306	146.1186496	-1	[M+HCOO]-	BMVXCPBXGZKUPN-UHFFFAOYSA-N	C6H15N	CCCCCCN	Monoalkylamines	138.2861903
Hordatine A|C08307	549.294302	-1	[M-H]-	KVYNYRIOAYQBFK-AIIPJEMGSA-N	C28H38N8O4	C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O	2-arylbenzofuran flavonoids	220.6979465
Hordatine A|C08307	571.276302	-1	[M+Na-2H]-	KVYNYRIOAYQBFK-AIIPJEMGSA-N	C28H38N8O4	C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O	2-arylbenzofuran flavonoids	223.4819005
Hordatine A|C08307	595.299802	-1	[M+HCOO]-	KVYNYRIOAYQBFK-AIIPJEMGSA-N	C28H38N8O4	C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O	2-arylbenzofuran flavonoids	226.6797984
Hordatine B|C08308	579.3048667	-1	[M-H]-	LRLXAXGCQUOKIO-LHYVIZPNSA-N	C29H40N8O5	COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N	2-arylbenzofuran flavonoids	226.7081079
Hordatine B|C08308	601.2868667	-1	[M+Na-2H]-	LRLXAXGCQUOKIO-LHYVIZPNSA-N	C29H40N8O5	COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N	2-arylbenzofuran flavonoids	229.8790104
Hordatine B|C08308	625.3103667	-1	[M+HCOO]-	LRLXAXGCQUOKIO-LHYVIZPNSA-N	C29H40N8O5	COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N	2-arylbenzofuran flavonoids	233.4942781
N,N-Dimethyl-5-methoxytryptamine|C08309	217.1346133	-1	[M-H]-	ZSTKHSQDNIGFLM-UHFFFAOYSA-N	C13H18N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)OC	Tryptamines and derivatives	156.0718524
N,N-Dimethyl-5-methoxytryptamine|C08309	239.1166133	-1	[M+Na-2H]-	ZSTKHSQDNIGFLM-UHFFFAOYSA-N	C13H18N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)OC	Tryptamines and derivatives	156.3343121
N,N-Dimethyl-5-methoxytryptamine|C08309	263.1401133	-1	[M+HCOO]-	ZSTKHSQDNIGFLM-UHFFFAOYSA-N	C13H18N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)OC	Tryptamines and derivatives	156.7261762
N-Methylmescaline|C08310	224.1291936	-1	[M-H]-	OTXANOLOOUNVSR-UHFFFAOYSA-N	C12H19NO3	CNCCC1=CC(=C(C(=C1)OC)OC)OC	Phenethylamines	155.7328338
N-Methylmescaline|C08310	246.1111936	-1	[M+Na-2H]-	OTXANOLOOUNVSR-UHFFFAOYSA-N	C12H19NO3	CNCCC1=CC(=C(C(=C1)OC)OC)OC	Phenethylamines	156.4892384
N-Methylmescaline|C08310	270.1346936	-1	[M+HCOO]-	OTXANOLOOUNVSR-UHFFFAOYSA-N	C12H19NO3	CNCCC1=CC(=C(C(=C1)OC)OC)OC	Phenethylamines	157.4184073
Muscimol|C08311	113.0356275	-1	[M-H]-	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	C4H6N2O2	C1=C(ONC1=O)CN	Aralkylamines	120.5586712
Muscimol|C08311	135.0176275	-1	[M+Na-2H]-	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	C4H6N2O2	C1=C(ONC1=O)CN	Aralkylamines	123.1074371
Muscimol|C08311	159.0411275	-1	[M+HCOO]-	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	C4H6N2O2	C1=C(ONC1=O)CN	Aralkylamines	125.9410185
Psilocin|C08312	203.1189633	-1	[M-H]-	SPCIYGNTAMCTRO-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C(=CC=C2)O	Tryptamines and derivatives	150.3239666
Psilocin|C08312	225.1009633	-1	[M+Na-2H]-	SPCIYGNTAMCTRO-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C(=CC=C2)O	Tryptamines and derivatives	150.6125903
Psilocin|C08312	249.1244633	-1	[M+HCOO]-	SPCIYGNTAMCTRO-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C(=CC=C2)O	Tryptamines and derivatives	151.0263887
Skatole|C08313	130.0661994	-1	[M-H]-	ZFRKQXVRDFCRJG-UHFFFAOYSA-N	C9H9N	CC1=CNC2=CC=CC=C12	3-methylindoles	123.8558071
Skatole|C08313	152.0481994	-1	[M+Na-2H]-	ZFRKQXVRDFCRJG-UHFFFAOYSA-N	C9H9N	CC1=CNC2=CC=CC=C12	3-methylindoles	124.9397029
Skatole|C08313	176.0716994	-1	[M+HCOO]-	ZFRKQXVRDFCRJG-UHFFFAOYSA-N	C9H9N	CC1=CNC2=CC=CC=C12	3-methylindoles	126.190404
(9R,10R)-Dihydroxyoctadecanoic acid|C08314	315.2540599	-1	[M-H]-	VACHUYIREGFMSP-IAGOWNOFSA-N	C18H36O4	CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O	Long-chain fatty acids	183.1046032
(9R,10R)-Dihydroxyoctadecanoic acid|C08314	337.2360599	-1	[M+Na-2H]-	VACHUYIREGFMSP-IAGOWNOFSA-N	C18H36O4	CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O	Long-chain fatty acids	184.2822298
(9R,10R)-Dihydroxyoctadecanoic acid|C08314	361.2595599	-1	[M+HCOO]-	VACHUYIREGFMSP-IAGOWNOFSA-N	C18H36O4	CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O	Long-chain fatty acids	185.7334
(9Z,11E,13E)-Octadecatrienoic acid|C08315	277.2172804	-1	[M-H]-	CUXYLFPMQMFGPL-WPOADVJFSA-N	C18H30O2	CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	177.0460421
(9Z,11E,13E)-Octadecatrienoic acid|C08315	299.1992804	-1	[M+Na-2H]-	CUXYLFPMQMFGPL-WPOADVJFSA-N	C18H30O2	CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	178.5472339
(9Z,11E,13E)-Octadecatrienoic acid|C08315	323.2227804	-1	[M+HCOO]-	CUXYLFPMQMFGPL-WPOADVJFSA-N	C18H30O2	CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	180.3439017
Erucic acid|C08316	337.3111809	-1	[M-H]-	DPUOLQHDNGRHBS-KTKRTIGZSA-N	C22H42O2	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	Very long-chain fatty acids	193.8666632
Erucic acid|C08316	359.2931809	-1	[M+Na-2H]-	DPUOLQHDNGRHBS-KTKRTIGZSA-N	C22H42O2	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	Very long-chain fatty acids	196.1393453
Erucic acid|C08316	383.3166809	-1	[M+HCOO]-	DPUOLQHDNGRHBS-KTKRTIGZSA-N	C22H42O2	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	Very long-chain fatty acids	198.7989283
12-Hydroxydodecanoic acid|C08317	215.1652448	-1	[M-H]-	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	C12H24O3	C(CCCCCC(=O)O)CCCCCO	Medium-chain hydroxy acids and derivatives	155.8120452
12-Hydroxydodecanoic acid|C08317	237.1472448	-1	[M+Na-2H]-	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	C12H24O3	C(CCCCCC(=O)O)CCCCCO	Medium-chain hydroxy acids and derivatives	156.863058
12-Hydroxydodecanoic acid|C08317	261.1707448	-1	[M+HCOO]-	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	C12H24O3	C(CCCCCC(=O)O)CCCCCO	Medium-chain hydroxy acids and derivatives	158.1313485
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid|C08318	295.2278451	-1	[M-H]-	UKRXAPMQXXXXTD-QMEIEYGNSA-N	C18H32O3	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)O	Lineolic acids and derivatives	180.1557132
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid|C08318	317.2098451	-1	[M+Na-2H]-	UKRXAPMQXXXXTD-QMEIEYGNSA-N	C18H32O3	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)O	Lineolic acids and derivatives	181.6933238
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid|C08318	341.2333451	-1	[M+HCOO]-	UKRXAPMQXXXXTD-QMEIEYGNSA-N	C18H32O3	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)O	Lineolic acids and derivatives	183.5331428
alpha-Licanic acid|C08319	291.196545	-1	[M-H]-	DTRGDWOPRCXRET-WPOADVJFSA-N	C18H28O3	CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)O	Lineolic acids and derivatives	178.1442867
alpha-Licanic acid|C08319	313.178545	-1	[M+Na-2H]-	DTRGDWOPRCXRET-WPOADVJFSA-N	C18H28O3	CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)O	Lineolic acids and derivatives	179.5504692
alpha-Licanic acid|C08319	337.202045	-1	[M+HCOO]-	DTRGDWOPRCXRET-WPOADVJFSA-N	C18H28O3	CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)O	Lineolic acids and derivatives	181.2443468
Tetracosanoic acid|C08320	367.3581312	-1	[M-H]-	QZZGJDVWLFXDLK-UHFFFAOYSA-N	C24H48O2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	198.8592925
Tetracosanoic acid|C08320	389.3401312	-1	[M+Na-2H]-	QZZGJDVWLFXDLK-UHFFFAOYSA-N	C24H48O2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	201.041192
Tetracosanoic acid|C08320	413.3636312	-1	[M+HCOO]-	QZZGJDVWLFXDLK-UHFFFAOYSA-N	C24H48O2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	203.6073264
Malvalic acid|C08321	279.2329305	-1	[M-H]-	HPSSZFFAYWBIPY-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC1=C(C1)CCCCCCC(=O)O	Long-chain fatty acids	179.7253703
Malvalic acid|C08321	301.2149305	-1	[M+Na-2H]-	HPSSZFFAYWBIPY-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC1=C(C1)CCCCCCC(=O)O	Long-chain fatty acids	180.9129236
Malvalic acid|C08321	325.2384305	-1	[M+HCOO]-	HPSSZFFAYWBIPY-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC1=C(C1)CCCCCCC(=O)O	Long-chain fatty acids	182.3667123
Myristoleic acid|C08322	225.1859803	-1	[M-H]-	YWWVWXASSLXJHU-WAYWQWQTSA-N	C14H26O2	CCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	163.0887112
Myristoleic acid|C08322	247.1679803	-1	[M+Na-2H]-	YWWVWXASSLXJHU-WAYWQWQTSA-N	C14H26O2	CCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	164.3857357
Myristoleic acid|C08322	271.1914803	-1	[M+HCOO]-	YWWVWXASSLXJHU-WAYWQWQTSA-N	C14H26O2	CCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	165.933976
(15Z)-Tetracosenoic acid|C08323	365.3424811	-1	[M-H]-	GWHCXVQVJPWHRF-KTKRTIGZSA-N	C24H46O2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	200.5047354
(15Z)-Tetracosenoic acid|C08323	387.3244811	-1	[M+Na-2H]-	GWHCXVQVJPWHRF-KTKRTIGZSA-N	C24H46O2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	203.2185076
(15Z)-Tetracosenoic acid|C08323	411.3479811	-1	[M+HCOO]-	GWHCXVQVJPWHRF-KTKRTIGZSA-N	C24H46O2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	206.364332
Acalyphin|C08324	359.1095804	-1	[M-H]-	QZRKNNXRNBTODR-JKTRLFLGSA-N	C14H20N2O9	CN1[C@H]([C@](C(=CC1=O)OC)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Cyanogenic glycosides	180.8264216
Acalyphin|C08324	381.0915804	-1	[M+Na-2H]-	QZRKNNXRNBTODR-JKTRLFLGSA-N	C14H20N2O9	CN1[C@H]([C@](C(=CC1=O)OC)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Cyanogenic glycosides	180.572166
Acalyphin|C08324	405.1150804	-1	[M+HCOO]-	QZRKNNXRNBTODR-JKTRLFLGSA-N	C14H20N2O9	CN1[C@H]([C@](C(=CC1=O)OC)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Cyanogenic glycosides	180.4263971
Amygdalin|C08325	456.1511109	-1	[M-H]-	XUCIJNAGGSZNQT-JHSLDZJXSA-N	C20H27NO11	C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Cyanogenic glycosides	198.2561831
Amygdalin|C08325	478.1331109	-1	[M+Na-2H]-	XUCIJNAGGSZNQT-JHSLDZJXSA-N	C20H27NO11	C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Cyanogenic glycosides	198.7972917
Amygdalin|C08325	502.1566109	-1	[M+HCOO]-	XUCIJNAGGSZNQT-JHSLDZJXSA-N	C20H27NO11	C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Cyanogenic glycosides	199.5380503
Anthemis glycoside A|C08326	866.272408	-1	[M-H]-	GVPIOFYEBVTHHT-WAUBIPOJSA-N	C39H49NO21	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@H](C#N)C6=CC=CC=C6)O)O)O)O)O)O)O)O)O	Phenolic glycosides	259.8755124
Anthemis glycoside A|C08326	888.254408	-1	[M+Na-2H]-	GVPIOFYEBVTHHT-WAUBIPOJSA-N	C39H49NO21	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@H](C#N)C6=CC=CC=C6)O)O)O)O)O)O)O)O)O	Phenolic glycosides	264.5179675
Anthemis glycoside A|C08326	912.277908	-1	[M+HCOO]-	GVPIOFYEBVTHHT-WAUBIPOJSA-N	C39H49NO21	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@H](C#N)C6=CC=CC=C6)O)O)O)O)O)O)O)O)O	Phenolic glycosides	269.6471362
Anthemis glycoside B|C08327	734.2301492	-1	[M-H]-	HIRMPNNQGZEXOM-ZXSTXTMUSA-N	C34H41NO17	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C#N)C3=CC=CC=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Phenolic glycosides	240.0525771
Anthemis glycoside B|C08327	756.2121492	-1	[M+Na-2H]-	HIRMPNNQGZEXOM-ZXSTXTMUSA-N	C34H41NO17	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C#N)C3=CC=CC=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Phenolic glycosides	243.7653297
Anthemis glycoside B|C08327	780.2356492	-1	[M+HCOO]-	HIRMPNNQGZEXOM-ZXSTXTMUSA-N	C34H41NO17	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C#N)C3=CC=CC=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Phenolic glycosides	247.9302507
Cardiospermin|C08328	274.093202	-1	[M-H]-	MQTLCYHUTVTHFO-MPVQUNCYSA-N	C11H17NO7	C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	159.5550616
Cardiospermin|C08328	296.075202	-1	[M+Na-2H]-	MQTLCYHUTVTHFO-MPVQUNCYSA-N	C11H17NO7	C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	159.6731992
Cardiospermin|C08328	320.098702	-1	[M+HCOO]-	MQTLCYHUTVTHFO-MPVQUNCYSA-N	C11H17NO7	C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	159.9126193
Deidaclin|C08329	270.0982874	-1	[M-H]-	HBCFZAXOSTUEHA-ZSOJELSESA-N	C12H17NO6	C1C[C@@](C=C1)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	160.2004808
Deidaclin|C08329	292.0802874	-1	[M+Na-2H]-	HBCFZAXOSTUEHA-ZSOJELSESA-N	C12H17NO6	C1C[C@@](C=C1)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	160.121173
Deidaclin|C08329	316.1037874	-1	[M+HCOO]-	HBCFZAXOSTUEHA-ZSOJELSESA-N	C12H17NO6	C1C[C@@](C=C1)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	160.1451485
p-Glucosyloxymandelonitrile|C08330	310.093202	-1	[M-H]-	RSMOYVJMDHSTEV-MXNNCRBYSA-N	C14H17NO7	C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	169.6824188
p-Glucosyloxymandelonitrile|C08330	332.075202	-1	[M+Na-2H]-	RSMOYVJMDHSTEV-MXNNCRBYSA-N	C14H17NO7	C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	169.5812
p-Glucosyloxymandelonitrile|C08330	356.098702	-1	[M+HCOO]-	RSMOYVJMDHSTEV-MXNNCRBYSA-N	C14H17NO7	C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	169.5944077
Gynocardin|C08331	302.0881166	-1	[M-H]-	HASDUOHKNMHNJA-GDLVSTOPSA-N	C12H17NO8	C1=C[C@]([C@@H]([C@H]1O)O)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	165.5672418
Gynocardin|C08331	324.0701166	-1	[M+Na-2H]-	HASDUOHKNMHNJA-GDLVSTOPSA-N	C12H17NO8	C1=C[C@]([C@@H]([C@H]1O)O)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	165.1872389
Gynocardin|C08331	348.0936166	-1	[M+HCOO]-	HASDUOHKNMHNJA-GDLVSTOPSA-N	C12H17NO8	C1=C[C@]([C@@H]([C@H]1O)O)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	164.8900237
Heterodendrin|C08332	260.1139375	-1	[M-H]-	CQWWASNOGSDPRL-MPVQUNCYSA-N	C11H19NO6	CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	158.7806345
Heterodendrin|C08332	282.0959375	-1	[M+Na-2H]-	CQWWASNOGSDPRL-MPVQUNCYSA-N	C11H19NO6	CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	159.1622461
Heterodendrin|C08332	306.1194375	-1	[M+HCOO]-	CQWWASNOGSDPRL-MPVQUNCYSA-N	C11H19NO6	CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	159.6870541
Linustatin|C08333	408.1511109	-1	[M-H]-	FERSMFQBWVBKQK-CXTTVELOSA-N	C16H27NO11	CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	Cyanogenic glycosides	192.6976385
Linustatin|C08333	430.1331109	-1	[M+Na-2H]-	FERSMFQBWVBKQK-CXTTVELOSA-N	C16H27NO11	CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	Cyanogenic glycosides	193.0121331
Linustatin|C08333	454.1566109	-1	[M+HCOO]-	FERSMFQBWVBKQK-CXTTVELOSA-N	C16H27NO11	CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	Cyanogenic glycosides	193.4994904
Lotaustralin|C08334	260.1139375	-1	[M-H]-	WEWBWVMTOYUPHH-QHAQEBJBSA-N	C11H19NO6	CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	158.9650253
Lotaustralin|C08334	282.0959375	-1	[M+Na-2H]-	WEWBWVMTOYUPHH-QHAQEBJBSA-N	C11H19NO6	CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	159.29632
Lotaustralin|C08334	306.1194375	-1	[M+HCOO]-	WEWBWVMTOYUPHH-QHAQEBJBSA-N	C11H19NO6	CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	159.76612
Neolinustatin|C08336	422.166761	-1	[M-H]-	WOSYVGNDRYBQCQ-BARGLTKPSA-N	C17H29NO11	CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	Cyanogenic glycosides	196.7239568
Neolinustatin|C08336	444.148761	-1	[M+Na-2H]-	WOSYVGNDRYBQCQ-BARGLTKPSA-N	C17H29NO11	CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	Cyanogenic glycosides	197.0225119
Neolinustatin|C08336	468.172261	-1	[M+HCOO]-	WOSYVGNDRYBQCQ-BARGLTKPSA-N	C17H29NO11	CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O	Cyanogenic glycosides	197.4955257
Proacaciberin|C08337	390.1405462	-1	[M-H]-	BHUCUDQLYLLDIA-ZHFVSHRQSA-N	C16H25NO10	CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O	Cyanogenic glycosides	187.5608526
Proacaciberin|C08337	412.1225462	-1	[M+Na-2H]-	BHUCUDQLYLLDIA-ZHFVSHRQSA-N	C16H25NO10	CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O	Cyanogenic glycosides	187.8643913
Proacaciberin|C08337	436.1460462	-1	[M+HCOO]-	BHUCUDQLYLLDIA-ZHFVSHRQSA-N	C16H25NO10	CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O	Cyanogenic glycosides	188.3366893
Proacacipetalin|C08338	258.0982874	-1	[M-H]-	KVHIMSJVFJPBKJ-MPVQUNCYSA-N	C11H17NO6	CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	156.8723389
Proacacipetalin|C08338	280.0802874	-1	[M+Na-2H]-	KVHIMSJVFJPBKJ-MPVQUNCYSA-N	C11H17NO6	CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	157.2041106
Proacacipetalin|C08338	304.1037874	-1	[M+HCOO]-	KVHIMSJVFJPBKJ-MPVQUNCYSA-N	C11H17NO6	CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Cyanogenic glycosides	157.6727233
Proteacin|C08339	472.1460255	-1	[M-H]-	RJPLGQRRNXUSQI-UUGBRMIUSA-N	C20H27NO12	C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Phenolic glycosides	201.2260668
Proteacin|C08339	494.1280255	-1	[M+Na-2H]-	RJPLGQRRNXUSQI-UUGBRMIUSA-N	C20H27NO12	C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Phenolic glycosides	201.8156547
Proteacin|C08339	518.1515255	-1	[M+HCOO]-	RJPLGQRRNXUSQI-UUGBRMIUSA-N	C20H27NO12	C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Phenolic glycosides	202.6107783
Sarmentosin|C08340	274.093202	-1	[M-H]-	FWAYDNJCBHNWQD-JBWLPIRVSA-N	C11H17NO7	C(/C=C(/CO)\C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	160.2773878
Sarmentosin|C08340	296.075202	-1	[M+Na-2H]-	FWAYDNJCBHNWQD-JBWLPIRVSA-N	C11H17NO7	C(/C=C(/CO)\C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	160.3948943
Sarmentosin|C08340	320.098702	-1	[M+HCOO]-	FWAYDNJCBHNWQD-JBWLPIRVSA-N	C11H17NO7	C(/C=C(/CO)\C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	160.6348259
Sarmentosin epoxide|C08341	290.0881166	-1	[M-H]-	MGWCXJDKHMCXRL-YMGPVYFXSA-N	C11H17NO8	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2C(O2)(CO)C#N)O)O)O)O	O-glycosyl compounds	163.8858331
Sarmentosin epoxide|C08341	312.0701166	-1	[M+Na-2H]-	MGWCXJDKHMCXRL-YMGPVYFXSA-N	C11H17NO8	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2C(O2)(CO)C#N)O)O)O)O	O-glycosyl compounds	163.5739937
Sarmentosin epoxide|C08341	336.0936166	-1	[M+HCOO]-	MGWCXJDKHMCXRL-YMGPVYFXSA-N	C11H17NO8	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2C(O2)(CO)C#N)O)O)O)O	O-glycosyl compounds	163.3494396
Triglochinin|C08342	358.0779459	-1	[M-H]-	LABCALMTQNDOAI-PKNBYVPASA-N	C14H17NO10	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O	Cyanogenic glycosides	176.2176537
Triglochinin|C08342	380.0599459	-1	[M+Na-2H]-	LABCALMTQNDOAI-PKNBYVPASA-N	C14H17NO10	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O	Cyanogenic glycosides	176.1276604
Triglochinin|C08342	404.0834459	-1	[M+HCOO]-	LABCALMTQNDOAI-PKNBYVPASA-N	C14H17NO10	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O	Cyanogenic glycosides	176.1590863
Volkenin|C08344	286.093202	-1	[M-H]-	JRCWYCAEAZEYNW-WTMYBKBASA-N	C12H17NO7	C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Cyanogenic glycosides	163.2335814
Volkenin|C08344	308.075202	-1	[M+Na-2H]-	JRCWYCAEAZEYNW-WTMYBKBASA-N	C12H17NO7	C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Cyanogenic glycosides	163.0280074
Volkenin|C08344	332.098702	-1	[M+HCOO]-	JRCWYCAEAZEYNW-WTMYBKBASA-N	C12H17NO7	C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Cyanogenic glycosides	162.9182725
Zierin|C08345	310.093202	-1	[M-H]-	KCVXNPDAHDGXFD-YOVYLDAJSA-N	C14H17NO7	C1=CC(=CC(=C1)O)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	168.5919223
Zierin|C08345	332.075202	-1	[M+Na-2H]-	KCVXNPDAHDGXFD-YOVYLDAJSA-N	C14H17NO7	C1=CC(=CC(=C1)O)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	168.4526611
Zierin|C08345	356.098702	-1	[M+HCOO]-	KCVXNPDAHDGXFD-YOVYLDAJSA-N	C14H17NO7	C1=CC(=CC(=C1)O)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Cyanogenic glycosides	168.4222129
beta-D-Apiose|C08346	149.0455235	-1	[M-H]-	ASNHGEVAWNWCRQ-VPENINKCSA-N	C5H10O5	C1[C@@]([C@H]([C@@H](O1)O)O)(CO)O	Pentoses	124.6365913
beta-D-Apiose|C08346	171.0275235	-1	[M+Na-2H]-	ASNHGEVAWNWCRQ-VPENINKCSA-N	C5H10O5	C1[C@@]([C@H]([C@@H](O1)O)O)(CO)O	Pentoses	126.3374669
beta-D-Apiose|C08346	195.0510235	-1	[M+HCOO]-	ASNHGEVAWNWCRQ-VPENINKCSA-N	C5H10O5	C1[C@@]([C@H]([C@@H](O1)O)O)(CO)O	Pentoses	128.2561086
Estradiol-17beta 3-sulfate|C08357	351.1271451	-1	[M-H]-	QZIGLSSUDXBTLJ-ZBRFXRBCSA-N	C18H24O5S	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	183.1868691
Estradiol-17beta 3-sulfate|C08357	373.1091451	-1	[M+Na-2H]-	QZIGLSSUDXBTLJ-ZBRFXRBCSA-N	C18H24O5S	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	183.2604911
Estradiol-17beta 3-sulfate|C08357	397.1326451	-1	[M+HCOO]-	QZIGLSSUDXBTLJ-ZBRFXRBCSA-N	C18H24O5S	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	183.4839447
2-Methoxyestrone 3-sulfate|C08358	379.1220597	-1	[M-H]-	SCVLBAOQZXPGMZ-XXZHDZSNSA-N	C19H24O6S	C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O	Sulfated steroids	188.957585
2-Methoxyestrone 3-sulfate|C08358	401.1040597	-1	[M+Na-2H]-	SCVLBAOQZXPGMZ-XXZHDZSNSA-N	C19H24O6S	C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O	Sulfated steroids	189.1281663
2-Methoxyestrone 3-sulfate|C08358	425.1275597	-1	[M+HCOO]-	SCVLBAOQZXPGMZ-XXZHDZSNSA-N	C19H24O6S	C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O	Sulfated steroids	189.4611636
2-Methoxyestradiol-17beta 3-sulfate|C08359	381.1377098	-1	[M-H]-	HKVMUVAMCRTTDB-SSTWWWIQSA-N	C19H26O6S	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O	Sulfated steroids	189.0975697
2-Methoxyestradiol-17beta 3-sulfate|C08359	403.1197098	-1	[M+Na-2H]-	HKVMUVAMCRTTDB-SSTWWWIQSA-N	C19H26O6S	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O	Sulfated steroids	189.4097174
2-Methoxyestradiol-17beta 3-sulfate|C08359	427.1432098	-1	[M+HCOO]-	HKVMUVAMCRTTDB-SSTWWWIQSA-N	C19H26O6S	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O	Sulfated steroids	189.8982124
(9Z)-Hexadecenoic acid|C08362	253.2172804	-1	[M-H]-	SECPZKHBENQXJG-FPLPWBNLSA-N	C16H30O2	CCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	171.5080013
(9Z)-Hexadecenoic acid|C08362	275.1992804	-1	[M+Na-2H]-	SECPZKHBENQXJG-FPLPWBNLSA-N	C16H30O2	CCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	172.8752357
(9Z)-Hexadecenoic acid|C08362	299.2227804	-1	[M+HCOO]-	SECPZKHBENQXJG-FPLPWBNLSA-N	C16H30O2	CCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	174.5152612
(6Z)-Octadecenoic acid|C08363	281.2485806	-1	[M-H]-	CNVZJPUDSLNTQU-SEYXRHQNSA-N	C18H34O2	CCCCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	179.4275268
(6Z)-Octadecenoic acid|C08363	303.2305806	-1	[M+Na-2H]-	CNVZJPUDSLNTQU-SEYXRHQNSA-N	C18H34O2	CCCCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	180.9997853
(6Z)-Octadecenoic acid|C08363	327.2540806	-1	[M+HCOO]-	CNVZJPUDSLNTQU-SEYXRHQNSA-N	C18H34O2	CCCCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	182.8765924
Ricinoleic acid|C08365	297.2434952	-1	[M-H]-	WBHHMMIMDMUBKC-QJWNTBNXSA-N	C18H34O3	CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O	Long-chain fatty acids	181.3014604
Ricinoleic acid|C08365	319.2254952	-1	[M+Na-2H]-	WBHHMMIMDMUBKC-QJWNTBNXSA-N	C18H34O3	CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O	Long-chain fatty acids	182.851356
Ricinoleic acid|C08365	343.2489952	-1	[M+HCOO]-	WBHHMMIMDMUBKC-QJWNTBNXSA-N	C18H34O3	CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O	Long-chain fatty acids	184.7058167
Sterculic acid|C08366	293.2485806	-1	[M-H]-	PQRKPYLNZGDCFH-UHFFFAOYSA-N	C19H34O2	CCCCCCCCC1=C(C1)CCCCCCCC(=O)O	Medium-chain fatty acids	183.5413384
Sterculic acid|C08366	315.2305806	-1	[M+Na-2H]-	PQRKPYLNZGDCFH-UHFFFAOYSA-N	C19H34O2	CCCCCCCCC1=C(C1)CCCCCCCC(=O)O	Medium-chain fatty acids	184.8744702
Sterculic acid|C08366	339.2540806	-1	[M+HCOO]-	PQRKPYLNZGDCFH-UHFFFAOYSA-N	C19H34O2	CCCCCCCCC1=C(C1)CCCCCCCC(=O)O	Medium-chain fatty acids	186.4930141
(11E)-Octadecenoic acid|C08367	281.2485806	-1	[M-H]-	UWHZIFQPPBDJPM-BQYQJAHWSA-N	C18H34O2	CCCCCC/C=C/CCCCCCCCCC(=O)O	Long-chain fatty acids	179.4275268
(11E)-Octadecenoic acid|C08367	303.2305806	-1	[M+Na-2H]-	UWHZIFQPPBDJPM-BQYQJAHWSA-N	C18H34O2	CCCCCC/C=C/CCCCCCCCCC(=O)O	Long-chain fatty acids	180.9997853
(11E)-Octadecenoic acid|C08367	327.2540806	-1	[M+HCOO]-	UWHZIFQPPBDJPM-BQYQJAHWSA-N	C18H34O2	CCCCCC/C=C/CCCCCCCCCC(=O)O	Long-chain fatty acids	182.8765924
Vernolic acid|C08368	295.2278451	-1	[M-H]-	CCPPLLJZDQAOHD-BEBBCNLGSA-N	C18H32O3	CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	182.2775267
Vernolic acid|C08368	317.2098451	-1	[M+Na-2H]-	CCPPLLJZDQAOHD-BEBBCNLGSA-N	C18H32O3	CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	183.5913309
Vernolic acid|C08368	341.2333451	-1	[M+HCOO]-	CCPPLLJZDQAOHD-BEBBCNLGSA-N	C18H32O3	CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	185.1875228
Diallyl disulfide|C08369	145.0150924	-1	[M-H]-	PFRGXCVKLLPLIP-UHFFFAOYSA-N	C6H10S2	C=CCSSCC=C	Allyl sulfur compounds	132.0557659
Diallyl disulfide|C08369	166.9970924	-1	[M+Na-2H]-	PFRGXCVKLLPLIP-UHFFFAOYSA-N	C6H10S2	C=CCSSCC=C	Allyl sulfur compounds	135.2421298
Diallyl disulfide|C08369	191.0205924	-1	[M+HCOO]-	PFRGXCVKLLPLIP-UHFFFAOYSA-N	C6H10S2	C=CCSSCC=C	Allyl sulfur compounds	138.7768899
Diallyl sulfide|C08370	113.0430214	-1	[M-H]-	UBJVUCKUDDKUJF-UHFFFAOYSA-N	C6H10S	C=CCSCC=C	Allyl sulfur compounds	129.5537535
Diallyl sulfide|C08370	135.0250214	-1	[M+Na-2H]-	UBJVUCKUDDKUJF-UHFFFAOYSA-N	C6H10S	C=CCSCC=C	Allyl sulfur compounds	133.4203523
Diallyl sulfide|C08370	159.0485214	-1	[M+HCOO]-	UBJVUCKUDDKUJF-UHFFFAOYSA-N	C6H10S	C=CCSCC=C	Allyl sulfur compounds	137.6907553
Dimethyl disulfide|C08371	92.98379224	-1	[M-H]-	WQOXQRCZOLPYPM-UHFFFAOYSA-N	C2H6S2	CSSC	Dialkyldisulfides	155.4603901
Dimethyl disulfide|C08371	114.9657922	-1	[M+Na-2H]-	WQOXQRCZOLPYPM-UHFFFAOYSA-N	C2H6S2	CSSC	Dialkyldisulfides	162.269808
Dimethyl disulfide|C08371	138.9892922	-1	[M+HCOO]-	WQOXQRCZOLPYPM-UHFFFAOYSA-N	C2H6S2	CSSC	Dialkyldisulfides	169.7231243
Dimethyl trisulfide|C08372	124.9558632	-1	[M-H]-	YWHLKYXPLRWGSE-UHFFFAOYSA-N	C2H6S3	CSSSC	Organic trisulfides	145.5816551
Dimethyl trisulfide|C08372	146.9378632	-1	[M+Na-2H]-	YWHLKYXPLRWGSE-UHFFFAOYSA-N	C2H6S3	CSSSC	Organic trisulfides	151.1514956
Dimethyl trisulfide|C08372	170.9613632	-1	[M+HCOO]-	YWHLKYXPLRWGSE-UHFFFAOYSA-N	C2H6S3	CSSSC	Organic trisulfides	157.2605548
Dipropyl disulfide|C08373	149.0463926	-1	[M-H]-	ALVPFGSHPUPROW-UHFFFAOYSA-N	C6H14S2	CCCSSCCC	Dialkyldisulfides	142.27244
Dipropyl disulfide|C08373	171.0283926	-1	[M+Na-2H]-	ALVPFGSHPUPROW-UHFFFAOYSA-N	C6H14S2	CCCSSCCC	Dialkyldisulfides	145.7126367
Dipropyl disulfide|C08373	195.0518926	-1	[M+HCOO]-	ALVPFGSHPUPROW-UHFFFAOYSA-N	C6H14S2	CCCSSCCC	Dialkyldisulfides	149.5290642
Dodecane|C08374	169.196151	-1	[M-H]-	SNRUBQQJIBEYMU-UHFFFAOYSA-N	C12H26	CCCCCCCCCCCC	Alkanes	150.6137576
Dodecane|C08374	191.178151	-1	[M+Na-2H]-	SNRUBQQJIBEYMU-UHFFFAOYSA-N	C12H26	CCCCCCCCCCCC	Alkanes	152.4205526
Dodecane|C08374	215.201651	-1	[M+HCOO]-	SNRUBQQJIBEYMU-UHFFFAOYSA-N	C12H26	CCCCCCCCCCCC	Alkanes	154.5029431
(3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol|C08375	179.1441154	-1	[M-H]-	OFAUAWIRDOCHFP-PDBXOOCHSA-N	C12H20O	CC/C=C\C/C=C\C/C=C\CCO	Fatty alcohols	148.9491794
(3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol|C08375	201.1261154	-1	[M+Na-2H]-	OFAUAWIRDOCHFP-PDBXOOCHSA-N	C12H20O	CC/C=C\C/C=C\C/C=C\CCO	Fatty alcohols	150.4619256
(3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol|C08375	225.1496154	-1	[M+HCOO]-	OFAUAWIRDOCHFP-PDBXOOCHSA-N	C12H20O	CC/C=C\C/C=C\C/C=C\CCO	Fatty alcohols	152.2231303
Hentriacontane|C08376	435.4935026	-1	[M-H]-	IUJAMGNYPWYUPM-UHFFFAOYSA-N	C31H64	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	218.1327047
Hentriacontane|C08376	457.4755026	-1	[M+Na-2H]-	IUJAMGNYPWYUPM-UHFFFAOYSA-N	C31H64	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	221.3582545
Hentriacontane|C08376	481.4990026	-1	[M+HCOO]-	IUJAMGNYPWYUPM-UHFFFAOYSA-N	C31H64	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	225.0574971
14,16-Hentriacontanedione|C08377	463.4520316	-1	[M-H]-	LZBJUTTUMRSJBP-UHFFFAOYSA-N	C31H60O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	Beta-diketones	218.7067431
14,16-Hentriacontanedione|C08377	485.4340316	-1	[M+Na-2H]-	LZBJUTTUMRSJBP-UHFFFAOYSA-N	C31H60O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	Beta-diketones	222.5059009
14,16-Hentriacontanedione|C08377	509.4575316	-1	[M+HCOO]-	LZBJUTTUMRSJBP-UHFFFAOYSA-N	C31H60O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	Beta-diketones	226.8300552
Hentriacontan-1-ol|C08378	451.4884172	-1	[M-H]-	ROOBHHSRWJOKSH-UHFFFAOYSA-N	C31H64O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	222.7789177
Hentriacontan-1-ol|C08378	473.4704172	-1	[M+Na-2H]-	ROOBHHSRWJOKSH-UHFFFAOYSA-N	C31H64O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	225.7890887
Hentriacontan-1-ol|C08378	497.4939172	-1	[M+HCOO]-	ROOBHHSRWJOKSH-UHFFFAOYSA-N	C31H64O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	229.2501476
Hentriacontan-16-one|C08379	449.4727671	-1	[M-H]-	UNRFDARCMOHDBJ-UHFFFAOYSA-N	C31H62O	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	Ketones	217.8094191
Hentriacontan-16-one|C08379	471.4547671	-1	[M+Na-2H]-	UNRFDARCMOHDBJ-UHFFFAOYSA-N	C31H62O	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	Ketones	221.4191363
Hentriacontan-16-one|C08379	495.4782671	-1	[M+HCOO]-	UNRFDARCMOHDBJ-UHFFFAOYSA-N	C31H62O	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	Ketones	225.5376229
2-Heptanone|C08380	113.0971652	-1	[M-H]-	CATSNJVOTSVZJV-UHFFFAOYSA-N	C7H14O	CCCCCC(=O)C	Ketones	131.9160985
2-Heptanone|C08380	135.0791652	-1	[M+Na-2H]-	CATSNJVOTSVZJV-UHFFFAOYSA-N	C7H14O	CCCCCC(=O)C	Ketones	135.1566749
2-Heptanone|C08380	159.1026652	-1	[M+HCOO]-	CATSNJVOTSVZJV-UHFFFAOYSA-N	C7H14O	CCCCCC(=O)C	Ketones	138.759175
Hexacosan-1-ol|C08381	381.4101668	-1	[M-H]-	IRHTZOCLLONTOC-UHFFFAOYSA-N	C26H54O	CCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	204.1297622
Hexacosan-1-ol|C08381	403.3921668	-1	[M+Na-2H]-	IRHTZOCLLONTOC-UHFFFAOYSA-N	C26H54O	CCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	206.4481894
Hexacosan-1-ol|C08381	427.4156668	-1	[M+HCOO]-	IRHTZOCLLONTOC-UHFFFAOYSA-N	C26H54O	CCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	209.1646526
Lenthionine|C08382	186.8843552	-1	[M-H]-	DZKOKXZNCDGVRY-UHFFFAOYSA-N	C2H4S5	C1SSCSSS1	Organic trisulfides	126.549254
Lenthionine|C08382	208.8663552	-1	[M+Na-2H]-	DZKOKXZNCDGVRY-UHFFFAOYSA-N	C2H4S5	C1SSCSSS1	Organic trisulfides	129.5367565
Lenthionine|C08382	232.8898552	-1	[M+HCOO]-	DZKOKXZNCDGVRY-UHFFFAOYSA-N	C2H4S5	C1SSCSSS1	Organic trisulfides	132.8423167
Methyl allyl disulfide|C08383	118.9994423	-1	[M-H]-	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	C4H8S2	CSSCC=C	Allyl sulfur compounds	136.6274431
Methyl allyl disulfide|C08383	140.9814423	-1	[M+Na-2H]-	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	C4H8S2	CSSCC=C	Allyl sulfur compounds	141.1971866
Methyl allyl disulfide|C08383	165.0049423	-1	[M+HCOO]-	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	C4H8S2	CSSCC=C	Allyl sulfur compounds	146.2279775
Nonacosane|C08384	407.4622024	-1	[M-H]-	IGGUPRCHHJZPBS-UHFFFAOYSA-N	C29H60	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	211.0025771
Nonacosane|C08384	429.4442024	-1	[M+Na-2H]-	IGGUPRCHHJZPBS-UHFFFAOYSA-N	C29H60	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	213.9559229
Nonacosane|C08384	453.4677024	-1	[M+HCOO]-	IGGUPRCHHJZPBS-UHFFFAOYSA-N	C29H60	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	217.3637041
(10S)-Nonacosan-10-ol|C08385	423.457117	-1	[M-H]-	CPGCVOVWHCWVTP-LJAQVGFWSA-N	C29H60O	CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O	Long-chain fatty alcohols	213.368565
(10S)-Nonacosan-10-ol|C08385	445.439117	-1	[M+Na-2H]-	CPGCVOVWHCWVTP-LJAQVGFWSA-N	C29H60O	CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O	Long-chain fatty alcohols	216.3136964
(10S)-Nonacosan-10-ol|C08385	469.462617	-1	[M+HCOO]-	CPGCVOVWHCWVTP-LJAQVGFWSA-N	C29H60O	CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O	Long-chain fatty alcohols	219.7115514
Nonacosan-10-one|C08386	421.4414669	-1	[M-H]-	ZPVRGRJHOPAZOE-UHFFFAOYSA-N	C29H58O	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC	Ketones	211.5886884
Nonacosan-10-one|C08386	443.4234669	-1	[M+Na-2H]-	ZPVRGRJHOPAZOE-UHFFFAOYSA-N	C29H58O	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC	Ketones	214.875641
Nonacosan-10-one|C08386	467.4469669	-1	[M+HCOO]-	ZPVRGRJHOPAZOE-UHFFFAOYSA-N	C29H58O	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC	Ketones	218.647469
Octacosan-1-ol|C08387	409.4414669	-1	[M-H]-	CNNRPFQICPFDPO-UHFFFAOYSA-N	C28H58O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	211.0442595
Octacosan-1-ol|C08387	431.4234669	-1	[M+Na-2H]-	CNNRPFQICPFDPO-UHFFFAOYSA-N	C28H58O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	213.6741284
Octacosan-1-ol|C08387	455.4469669	-1	[M+HCOO]-	CNNRPFQICPFDPO-UHFFFAOYSA-N	C28H58O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	216.7288505
Pentadecane|C08388	211.2431013	-1	[M-H]-	YCOZIPAWZNQLMR-UHFFFAOYSA-N	C15H32	CCCCCCCCCCCCCCC	Alkanes	163.4790432
Pentadecane|C08388	233.2251013	-1	[M+Na-2H]-	YCOZIPAWZNQLMR-UHFFFAOYSA-N	C15H32	CCCCCCCCCCCCCCC	Alkanes	164.8941907
Pentadecane|C08388	257.2486013	-1	[M+HCOO]-	YCOZIPAWZNQLMR-UHFFFAOYSA-N	C15H32	CCCCCCCCCCCCCCC	Alkanes	166.5746137
Propanethial S-oxide|C08389	89.00663586	-1	[M-H]-	BAZSXBOAXJLRNH-UHFFFAOYSA-N	C3H6OS	CCC=S=O	Thioaldehyde s-oxides	138.5183173
Propanethial S-oxide|C08389	110.9886359	-1	[M+Na-2H]-	BAZSXBOAXJLRNH-UHFFFAOYSA-N	C3H6OS	CCC=S=O	Thioaldehyde s-oxides	144.0830479
Propanethial S-oxide|C08389	135.0121359	-1	[M+HCOO]-	BAZSXBOAXJLRNH-UHFFFAOYSA-N	C3H6OS	CCC=S=O	Thioaldehyde s-oxides	150.1895908
Propane-1-thiol|C08390	75.02737132	-1	[M-H]-	SUVIGLJNEAMWEG-UHFFFAOYSA-N	C3H8S	CCCS	Alkylthiols	154.5193542
Propane-1-thiol|C08390	97.00937132	-1	[M+Na-2H]-	SUVIGLJNEAMWEG-UHFFFAOYSA-N	C3H8S	CCCS	Alkylthiols	161.2992757
Propane-1-thiol|C08390	121.0328713	-1	[M+HCOO]-	SUVIGLJNEAMWEG-UHFFFAOYSA-N	C3H8S	CCCS	Alkylthiols	168.7265387
Propane-2-thiol|C08391	75.02737132	-1	[M-H]-	KJRCEJOSASVSRA-UHFFFAOYSA-N	C3H8S	CC(C)S	Alkylthiols	152.7599693
Propane-2-thiol|C08391	97.00937132	-1	[M+Na-2H]-	KJRCEJOSASVSRA-UHFFFAOYSA-N	C3H8S	CC(C)S	Alkylthiols	159.5934158
Propane-2-thiol|C08391	121.0328713	-1	[M+HCOO]-	KJRCEJOSASVSRA-UHFFFAOYSA-N	C3H8S	CC(C)S	Alkylthiols	167.078095
Triacontan-1-ol|C08392	437.4727671	-1	[M-H]-	REZQBEBOWJAQKS-UHFFFAOYSA-N	C30H62O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	218.6461089
Triacontan-1-ol|C08392	459.4547671	-1	[M+Na-2H]-	REZQBEBOWJAQKS-UHFFFAOYSA-N	C30H62O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	221.5457109
Triacontan-1-ol|C08392	483.4782671	-1	[M+HCOO]-	REZQBEBOWJAQKS-UHFFFAOYSA-N	C30H62O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	224.8898115
Tritriacontane|C08393	463.5248027	-1	[M-H]-	SUJUOAZFECLBOA-UHFFFAOYSA-N	C33H68	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	226.1094524
Tritriacontane|C08393	485.5068027	-1	[M+Na-2H]-	SUJUOAZFECLBOA-UHFFFAOYSA-N	C33H68	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	229.5330842
Tritriacontane|C08393	509.5303027	-1	[M+HCOO]-	SUJUOAZFECLBOA-UHFFFAOYSA-N	C33H68	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	233.4397748
Tritriacontane-16,18-dione|C08394	491.4833318	-1	[M-H]-	BYKYTXUAKJDVPV-UHFFFAOYSA-N	C33H64O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC	Beta-diketones	224.9307706
Tritriacontane-16,18-dione|C08394	513.4653318	-1	[M+Na-2H]-	BYKYTXUAKJDVPV-UHFFFAOYSA-N	C33H64O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC	Beta-diketones	229.0070119
Tritriacontane-16,18-dione|C08394	537.4888318	-1	[M+HCOO]-	BYKYTXUAKJDVPV-UHFFFAOYSA-N	C33H64O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC	Beta-diketones	233.6248569
Aethusin|C08395	169.1022506	-1	[M-H]-	OUUDSRYJNWAHPD-FIXGFOPZSA-N	C13H14	CC/C=C/C=C/C#CC#C/C=C/C	Enynes	139.2331019
Aethusin|C08395	191.0842506	-1	[M+Na-2H]-	OUUDSRYJNWAHPD-FIXGFOPZSA-N	C13H14	CC/C=C/C=C/C#CC#C/C=C/C	Enynes	140.3558577
Aethusin|C08395	215.1077506	-1	[M+HCOO]-	OUUDSRYJNWAHPD-FIXGFOPZSA-N	C13H14	CC/C=C/C=C/C#CC#C/C=C/C	Enynes	141.6882883
Anacyclin|C08396	270.1863146	-1	[M-H]-	CAZNLADLZFVEBY-SQIWNDBBSA-N	C18H25NO	CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C	N-acyl amines	172.2194517
Anacyclin|C08396	292.1683146	-1	[M+Na-2H]-	CAZNLADLZFVEBY-SQIWNDBBSA-N	C18H25NO	CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C	N-acyl amines	173.2574766
Anacyclin|C08396	316.1918146	-1	[M+HCOO]-	CAZNLADLZFVEBY-SQIWNDBBSA-N	C18H25NO	CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C	N-acyl amines	174.5373549
5-(3-Buten-1-ynyl)-2,2'-bithiophene|C08397	214.9994423	-1	[M-H]-	GWAIEOFEEWQORO-UHFFFAOYSA-N	C12H8S2	C=CC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	139.2637868
5-(3-Buten-1-ynyl)-2,2'-bithiophene|C08397	236.9814423	-1	[M+Na-2H]-	GWAIEOFEEWQORO-UHFFFAOYSA-N	C12H8S2	C=CC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	139.0942906
5-(3-Buten-1-ynyl)-2,2'-bithiophene|C08397	261.0049423	-1	[M+HCOO]-	GWAIEOFEEWQORO-UHFFFAOYSA-N	C12H8S2	C=CC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	139.0155032
Capillin|C08398	167.0502149	-1	[M-H]-	RAZOKRUZEQERLH-UHFFFAOYSA-N	C12H8O	CC#CC#CC(=O)C1=CC=CC=C1	Benzoyl derivatives	131.813984
Capillin|C08398	189.0322149	-1	[M+Na-2H]-	RAZOKRUZEQERLH-UHFFFAOYSA-N	C12H8O	CC#CC#CC(=O)C1=CC=CC=C1	Benzoyl derivatives	132.2311265
Capillin|C08398	213.0557149	-1	[M+HCOO]-	RAZOKRUZEQERLH-UHFFFAOYSA-N	C12H8O	CC#CC#CC(=O)C1=CC=CC=C1	Benzoyl derivatives	132.7776899
Carlina oxide|C08399	181.065865	-1	[M-H]-	ICRHFCVRNWSKQH-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)CC#CC2=CC=CO2	Benzene and substituted derivatives	137.8432778
Carlina oxide|C08399	203.047865	-1	[M+Na-2H]-	ICRHFCVRNWSKQH-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)CC#CC2=CC=CO2	Benzene and substituted derivatives	137.714582
Carlina oxide|C08399	227.071365	-1	[M+HCOO]-	ICRHFCVRNWSKQH-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)CC#CC2=CC=CO2	Benzene and substituted derivatives	137.6735987
Glucoalyssin|C08400	450.0567592	-1	[M-H]-	HUCGRJSHMZWRQQ-LJBAHSCYSA-N	C13H25NO10S3	CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	188.0762178
Glucoalyssin|C08400	472.0387592	-1	[M+Na-2H]-	HUCGRJSHMZWRQQ-LJBAHSCYSA-N	C13H25NO10S3	CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	188.744767
Glucoalyssin|C08400	496.0622592	-1	[M+HCOO]-	HUCGRJSHMZWRQQ-LJBAHSCYSA-N	C13H25NO10S3	CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	189.6173595
Glucoberteroin|C08401	434.0618446	-1	[M-H]-	MEFPHTVXBPLRLX-ZMHPAJMFSA-N	C13H25NO9S3	CSCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	185.4483685
Glucoberteroin|C08401	456.0438446	-1	[M+Na-2H]-	MEFPHTVXBPLRLX-ZMHPAJMFSA-N	C13H25NO9S3	CSCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	186.2726287
Glucoberteroin|C08401	480.0673446	-1	[M+HCOO]-	MEFPHTVXBPLRLX-ZMHPAJMFSA-N	C13H25NO9S3	CSCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	187.3130305
Cicutoxin|C08402	257.1546801	-1	[M-H]-	FQVNSJQTSOVRKZ-JNRDBWBESA-N	C17H22O2	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O	Long-chain fatty alcohols	167.1645775
Cicutoxin|C08402	279.1366801	-1	[M+Na-2H]-	FQVNSJQTSOVRKZ-JNRDBWBESA-N	C17H22O2	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O	Long-chain fatty alcohols	168.2124019
Cicutoxin|C08402	303.1601801	-1	[M+HCOO]-	FQVNSJQTSOVRKZ-JNRDBWBESA-N	C17H22O2	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O	Long-chain fatty alcohols	169.5035935
Glucobrassicanapin|C08403	386.0584734	-1	[M-H]-	XMJFVIGTHMOGNZ-URYVQPGZSA-N	C12H21NO9S2	C=CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	177.7081398
Glucobrassicanapin|C08403	408.0404734	-1	[M+Na-2H]-	XMJFVIGTHMOGNZ-URYVQPGZSA-N	C12H21NO9S2	C=CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	178.2064905
Glucobrassicanapin|C08403	432.0639734	-1	[M+HCOO]-	XMJFVIGTHMOGNZ-URYVQPGZSA-N	C12H21NO9S2	C=CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	178.8826848
Glucocapparin|C08404	332.0115232	-1	[M-H]-	UBTOEGCOMHAXGV-CBQIKETKSA-N	C8H15NO9S2	CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	164.3663408
Glucocapparin|C08404	353.9935232	-1	[M+Na-2H]-	UBTOEGCOMHAXGV-CBQIKETKSA-N	C8H15NO9S2	CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	164.6292326
Glucocapparin|C08404	378.0170232	-1	[M+HCOO]-	UBTOEGCOMHAXGV-CBQIKETKSA-N	C8H15NO9S2	CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	165.0338432
Glucocheirolin|C08405	438.0203737	-1	[M-H]-	OFKKQTQFWWIRBD-ZHVGPZTNSA-N	C11H21NO11S3	CS(=O)(=O)CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	183.6037001
Glucocheirolin|C08405	460.0023737	-1	[M+Na-2H]-	OFKKQTQFWWIRBD-ZHVGPZTNSA-N	C11H21NO11S3	CS(=O)(=O)CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	184.1101192
Glucocheirolin|C08405	484.0258737	-1	[M+HCOO]-	OFKKQTQFWWIRBD-ZHVGPZTNSA-N	C11H21NO11S3	CS(=O)(=O)CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	184.8001694
Glucocleomin|C08406	404.0690381	-1	[M-H]-	JEOJIKMFKHSAJU-AAEQCHEDSA-N	C12H23NO10S2	CC[C@@](C)(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	182.9510571
Glucocleomin|C08406	426.0510381	-1	[M+Na-2H]-	JEOJIKMFKHSAJU-AAEQCHEDSA-N	C12H23NO10S2	CC[C@@](C)(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	183.4615218
Glucocleomin|C08406	450.0745381	-1	[M+HCOO]-	JEOJIKMFKHSAJU-AAEQCHEDSA-N	C12H23NO10S2	CC[C@@](C)(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	184.1534624
Glucocochlearin|C08407	374.0584734	-1	[M-H]-	TUSWQPFNQXCPGB-WKWISIMFSA-N	C11H21NO9S2	CC[C@H](C)C(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	176.483417
Glucocochlearin|C08407	396.0404734	-1	[M+Na-2H]-	TUSWQPFNQXCPGB-WKWISIMFSA-N	C11H21NO9S2	CC[C@H](C)C(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	176.9541493
Glucocochlearin|C08407	420.0639734	-1	[M+HCOO]-	TUSWQPFNQXCPGB-WKWISIMFSA-N	C11H21NO9S2	CC[C@H](C)C(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	177.5973266
Glucoconringiin|C08408	390.053388	-1	[M-H]-	DYAQCRHEYVANDL-HOQQJHGQSA-N	C11H21NO10S2	CC(C)(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	179.101559
Glucoconringiin|C08408	412.035388	-1	[M+Na-2H]-	DYAQCRHEYVANDL-HOQQJHGQSA-N	C11H21NO10S2	CC(C)(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	179.6047965
Glucoconringiin|C08408	436.058888	-1	[M+HCOO]-	DYAQCRHEYVANDL-HOQQJHGQSA-N	C11H21NO10S2	CC(C)(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	180.2854657
Glucoerucin|C08409	420.0461945	-1	[M-H]-	GKUMMDFLKGFCKH-URYVQPGZSA-N	C12H23NO9S3	CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	182.4290747
Glucoerucin|C08409	442.0281945	-1	[M+Na-2H]-	GKUMMDFLKGFCKH-URYVQPGZSA-N	C12H23NO9S3	CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	183.1313714
Glucoerucin|C08409	466.0516945	-1	[M+HCOO]-	GKUMMDFLKGFCKH-URYVQPGZSA-N	C12H23NO9S3	CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	184.0353269
Glucoerysolin|C08410	452.0360237	-1	[M-H]-	WJMGSLJQEIYHOF-URYVQPGZSA-N	C12H23NO11S3	CS(=O)(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	187.4168044
Glucoerysolin|C08410	474.0180237	-1	[M+Na-2H]-	WJMGSLJQEIYHOF-URYVQPGZSA-N	C12H23NO11S3	CS(=O)(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	188.0371358
Glucoerysolin|C08410	498.0415237	-1	[M+HCOO]-	WJMGSLJQEIYHOF-URYVQPGZSA-N	C12H23NO11S3	CS(=O)(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	188.8549197
Glucoiberin|C08411	422.025459	-1	[M-H]-	PHYYADMVYQURSX-GEINXPCQSA-N	C11H21NO10S3	CS(=O)CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	181.1137206
Glucoiberin|C08411	444.007459	-1	[M+Na-2H]-	PHYYADMVYQURSX-GEINXPCQSA-N	C11H21NO10S3	CS(=O)CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	181.5704943
Glucoiberin|C08411	468.030959	-1	[M+HCOO]-	PHYYADMVYQURSX-GEINXPCQSA-N	C11H21NO10S3	CS(=O)CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	182.204964
Glucoiberverin|C08412	406.0305444	-1	[M-H]-	ZCZCVJVUJGULMO-ZHVGPZTNSA-N	C11H21NO9S3	CSCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	179.2301249
Glucoiberverin|C08412	428.0125444	-1	[M+Na-2H]-	ZCZCVJVUJGULMO-ZHVGPZTNSA-N	C11H21NO9S3	CSCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	179.8208454
Glucoiberverin|C08412	452.0360444	-1	[M+HCOO]-	ZCZCVJVUJGULMO-ZHVGPZTNSA-N	C11H21NO9S3	CSCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	180.5992907
Glucolepidiin|C08413	346.0271733	-1	[M-H]-	ZPFWVYNZDHOONR-GXHGQEQLSA-N	C9H17NO9S2	CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	168.289815
Glucolepidiin|C08413	368.0091733	-1	[M+Na-2H]-	ZPFWVYNZDHOONR-GXHGQEQLSA-N	C9H17NO9S2	CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	168.5961757
Glucolepidiin|C08413	392.0326733	-1	[M+HCOO]-	ZPFWVYNZDHOONR-GXHGQEQLSA-N	C9H17NO9S2	CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	169.0524392
Glucolimnanthin|C08414	438.053388	-1	[M-H]-	RYDIUEJGEAUJAI-LFHLZQBKSA-N	C15H21NO10S2	COC1=CC=CC(=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Alkylglucosinolates	188.0269429
Glucolimnanthin|C08414	460.035388	-1	[M+Na-2H]-	RYDIUEJGEAUJAI-LFHLZQBKSA-N	C15H21NO10S2	COC1=CC=CC(=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Alkylglucosinolates	188.5516213
Glucolimnanthin|C08414	484.058888	-1	[M+HCOO]-	RYDIUEJGEAUJAI-LFHLZQBKSA-N	C15H21NO10S2	COC1=CC=CC(=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Alkylglucosinolates	189.2647825
Gluconapin|C08415	372.0428233	-1	[M-H]-	PLYQBXHVYUJNQB-ZHVGPZTNSA-N	C11H19NO9S2	C=CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	173.8083117
Gluconapin|C08415	394.0248233	-1	[M+Na-2H]-	PLYQBXHVYUJNQB-ZHVGPZTNSA-N	C11H19NO9S2	C=CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	174.2072087
Gluconapin|C08415	418.0483233	-1	[M+HCOO]-	PLYQBXHVYUJNQB-ZHVGPZTNSA-N	C11H19NO9S2	C=CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	174.7704642
Gluconapoleiferin|C08416	402.053388	-1	[M-H]-	ZEGLQSKFSKZGRO-RELRXRRDSA-N	C12H21NO10S2	C=CC[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	179.9569083
Gluconapoleiferin|C08416	424.035388	-1	[M+Na-2H]-	ZEGLQSKFSKZGRO-RELRXRRDSA-N	C12H21NO10S2	C=CC[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	180.4466829
Gluconapoleiferin|C08416	448.058888	-1	[M+HCOO]-	ZEGLQSKFSKZGRO-RELRXRRDSA-N	C12H21NO10S2	C=CC[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	181.1155152
Gluconasturtiin|C08417	422.0584734	-1	[M-H]-	CKIJIGYDFNXSET-LFHLZQBKSA-N	C15H21NO9S2	C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Alkylglucosinolates	185.6361785
Gluconasturtiin|C08417	444.0404734	-1	[M+Na-2H]-	CKIJIGYDFNXSET-LFHLZQBKSA-N	C15H21NO9S2	C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Alkylglucosinolates	186.0918968
Gluconasturtiin|C08417	468.0639734	-1	[M+HCOO]-	CKIJIGYDFNXSET-LFHLZQBKSA-N	C15H21NO9S2	C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Alkylglucosinolates	186.7308752
Glucoputranjivin|C08418	360.0428233	-1	[M-H]-	WGIQZGDVCQDPTG-GBMPTNJUSA-N	C10H19NO9S2	CC(C)C(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	172.7229283
Glucoputranjivin|C08418	382.0248233	-1	[M+Na-2H]-	WGIQZGDVCQDPTG-GBMPTNJUSA-N	C10H19NO9S2	CC(C)C(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	173.1863393
Glucoputranjivin|C08418	406.0483233	-1	[M+HCOO]-	WGIQZGDVCQDPTG-GBMPTNJUSA-N	C10H19NO9S2	CC(C)C(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	173.8178107
Glucoraphanin|C08419	436.0411091	-1	[M-H]-	GMMLNKINDDUDCF-SISVVIKZSA-N	C12H23NO10S3	CS(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	184.6848416
Glucoraphanin|C08419	458.0231091	-1	[M+Na-2H]-	GMMLNKINDDUDCF-SISVVIKZSA-N	C12H23NO10S3	CS(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	185.2428673
Glucoraphanin|C08419	482.0466091	-1	[M+HCOO]-	GMMLNKINDDUDCF-SISVVIKZSA-N	C12H23NO10S3	CS(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	185.9915255
Glucoraphenin|C08420	434.025459	-1	[M-H]-	ZFLXCZJBYSPSKU-HFUPMICZSA-N	C12H21NO10S3	CS(=O)/C=C/CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	183.7621263
Glucoraphenin|C08420	456.007459	-1	[M+Na-2H]-	ZFLXCZJBYSPSKU-HFUPMICZSA-N	C12H21NO10S3	CS(=O)/C=C/CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	184.3383887
Glucoraphenin|C08420	480.030959	-1	[M+HCOO]-	ZFLXCZJBYSPSKU-HFUPMICZSA-N	C12H21NO10S3	CS(=O)/C=C/CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	185.1053557
4-Hydroxyglucobrassicin|C08422	463.048637	-1	[M-H]-	CSMYCLLHRFFFLG-IRHMCKRBSA-N	C16H20N2O10S2	C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	191.9149386
4-Hydroxyglucobrassicin|C08422	485.030637	-1	[M+Na-2H]-	CSMYCLLHRFFFLG-IRHMCKRBSA-N	C16H20N2O10S2	C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	192.311784
4-Hydroxyglucobrassicin|C08422	509.054137	-1	[M+HCOO]-	CSMYCLLHRFFFLG-IRHMCKRBSA-N	C16H20N2O10S2	C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	192.8905809
4-Methoxyglucobrassicin|C08423	477.0642871	-1	[M-H]-	IIAGSABLXRZUSE-UFRBAHOGSA-N	C17H22N2O10S2	COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	196.452465
4-Methoxyglucobrassicin|C08423	499.0462871	-1	[M+Na-2H]-	IIAGSABLXRZUSE-UFRBAHOGSA-N	C17H22N2O10S2	COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	197.0723358
4-Methoxyglucobrassicin|C08423	523.0697871	-1	[M+HCOO]-	IIAGSABLXRZUSE-UFRBAHOGSA-N	C17H22N2O10S2	COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	197.8957724
Neoglucobrassicin|C08424	477.0642871	-1	[M-H]-	PKKMITFKYRCCOL-CMZRPVNOSA-N	C17H22N2O10S2	CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	196.5549868
Neoglucobrassicin|C08424	499.0462871	-1	[M+Na-2H]-	PKKMITFKYRCCOL-CMZRPVNOSA-N	C17H22N2O10S2	CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	197.1773856
Neoglucobrassicin|C08424	523.0697871	-1	[M+HCOO]-	PKKMITFKYRCCOL-CMZRPVNOSA-N	C17H22N2O10S2	CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	198.0035696
Progoitrin|C08425	388.037738	-1	[M-H]-	MYHSVHWQEVDFQT-ILPXZUKPSA-N	C11H19NO10S2	C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	176.0890932
Progoitrin|C08425	410.019738	-1	[M+Na-2H]-	MYHSVHWQEVDFQT-ILPXZUKPSA-N	C11H19NO10S2	C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	176.4205956
Progoitrin|C08425	434.043238	-1	[M+HCOO]-	MYHSVHWQEVDFQT-ILPXZUKPSA-N	C11H19NO10S2	C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O	Alkylglucosinolates	176.9126571
Sinalbin|C08426	424.037738	-1	[M-H]-	WWBNBPSEKLOHJU-LPUQOGTASA-N	C14H19NO10S2	C1=CC(=CC=C1CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Alkylglucosinolates	183.5036035
Sinalbin|C08426	446.019738	-1	[M+Na-2H]-	WWBNBPSEKLOHJU-LPUQOGTASA-N	C14H19NO10S2	C1=CC(=CC=C1CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Alkylglucosinolates	183.830058
Sinalbin|C08426	470.043238	-1	[M+HCOO]-	WWBNBPSEKLOHJU-LPUQOGTASA-N	C14H19NO10S2	C1=CC(=CC=C1CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Alkylglucosinolates	184.3247361
Sinigrin|C08427	358.0271733	-1	[M-H]-	PHZOWSSBXJXFOR-HOQQJHGQSA-N	C10H17NO9S2	C=CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	170.1700775
Sinigrin|C08427	380.0091733	-1	[M+Na-2H]-	PHZOWSSBXJXFOR-HOQQJHGQSA-N	C10H17NO9S2	C=CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	170.4802887
Sinigrin|C08427	404.0326733	-1	[M+HCOO]-	PHZOWSSBXJXFOR-HOQQJHGQSA-N	C10H17NO9S2	C=CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Alkylglucosinolates	170.9430856
(N-Sulfoindol-3-yl)methylglucosinolate|C08428	527.0105372	-1	[M-H]-	JZFQZINWXSEVSO-JZYAIQKZSA-N	C16H20N2O12S3	C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	199.1489544
(N-Sulfoindol-3-yl)methylglucosinolate|C08428	548.9925372	-1	[M+Na-2H]-	JZFQZINWXSEVSO-JZYAIQKZSA-N	C16H20N2O12S3	C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	199.8677988
(N-Sulfoindol-3-yl)methylglucosinolate|C08428	573.0160372	-1	[M+HCOO]-	JZFQZINWXSEVSO-JZYAIQKZSA-N	C16H20N2O12S3	C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Alkylglucosinolates	200.7996806
Clitidine 5'-phosphate|C08429	349.0442168	-1	[M-H]-	LLSDPYFONVWVGW-ZYUZMQFOSA-N	C11H15N2O9P	C1=CN(C=C(C1=N)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pentose phosphates	169.6833538
Clitidine 5'-phosphate|C08429	371.0262168	-1	[M+Na-2H]-	LLSDPYFONVWVGW-ZYUZMQFOSA-N	C11H15N2O9P	C1=CN(C=C(C1=N)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pentose phosphates	169.5784968
Clitidine 5'-phosphate|C08429	395.0497168	-1	[M+HCOO]-	LLSDPYFONVWVGW-ZYUZMQFOSA-N	C11H15N2O9P	C1=CN(C=C(C1=N)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	Pentose phosphates	169.5871465
Convicine|C08430	304.0786146	-1	[M-H]-	JJWYIMQKLTVAGZ-SYCVNHKBSA-N	C10H15N3O8	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O	O-glycosyl compounds	164.5407551
Convicine|C08430	326.0606146	-1	[M+Na-2H]-	JJWYIMQKLTVAGZ-SYCVNHKBSA-N	C10H15N3O8	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O	O-glycosyl compounds	164.2434994
Convicine|C08430	350.0841146	-1	[M+HCOO]-	JJWYIMQKLTVAGZ-SYCVNHKBSA-N	C10H15N3O8	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O	O-glycosyl compounds	164.0364732
Cordycepin|C08431	250.0945394	-1	[M-H]-	OFEZSBMBBKLLBJ-BAJZRUMYSA-N	C10H13N5O3	C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=CN=C3N)CO	Purine 3'-deoxyribonucleosides	157.0315165
Cordycepin|C08431	272.0765394	-1	[M+Na-2H]-	OFEZSBMBBKLLBJ-BAJZRUMYSA-N	C10H13N5O3	C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=CN=C3N)CO	Purine 3'-deoxyribonucleosides	156.6295762
Cordycepin|C08431	296.1000394	-1	[M+HCOO]-	OFEZSBMBBKLLBJ-BAJZRUMYSA-N	C10H13N5O3	C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=CN=C3N)CO	Purine 3'-deoxyribonucleosides	156.2942677
Isoguanosine|C08432	282.0843686	-1	[M-H]-	MIKUYHXYGGJMLM-UUOKFMHZSA-N	C10H13N5O5	C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N	Purine nucleosides	161.4976465
Isoguanosine|C08432	304.0663686	-1	[M+Na-2H]-	MIKUYHXYGGJMLM-UUOKFMHZSA-N	C10H13N5O5	C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N	Purine nucleosides	160.9499335
Isoguanosine|C08432	328.0898686	-1	[M+HCOO]-	MIKUYHXYGGJMLM-UUOKFMHZSA-N	C10H13N5O5	C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N	Purine nucleosides	160.4619928
Amataine|C08433	715.3500856	-1	[M-H]-	RZBFPDQKWUWUCK-SFUBKHQQSA-N	C43H48N4O6	COC1=CC=CC2=C1N3C[C@@]45C[C@H]6[C@]3([C@]27CCN8[C@H]7[C@@]9(C6)CCO[C@H]9CC8)O[C@H]4N1CC[C@@]23[C@@H]1[C@@]1([C@H]5OCC1)CC(=C2NC1=CC=CC=C31)C(=O)OC	Aspidospermatan-type alkaloids	229.4043418
Amataine|C08433	737.3320856	-1	[M+Na-2H]-	RZBFPDQKWUWUCK-SFUBKHQQSA-N	C43H48N4O6	COC1=CC=CC2=C1N3C[C@@]45C[C@H]6[C@]3([C@]27CCN8[C@H]7[C@@]9(C6)CCO[C@H]9CC8)O[C@H]4N1CC[C@@]23[C@@H]1[C@@]1([C@H]5OCC1)CC(=C2NC1=CC=CC=C31)C(=O)OC	Aspidospermatan-type alkaloids	233.0147204
Amataine|C08433	761.3555856	-1	[M+HCOO]-	RZBFPDQKWUWUCK-SFUBKHQQSA-N	C43H48N4O6	COC1=CC=CC2=C1N3C[C@@]45C[C@H]6[C@]3([C@]27CCN8[C@H]7[C@@]9(C6)CCO[C@H]9CC8)O[C@H]4N1CC[C@@]23[C@@H]1[C@@]1([C@H]5OCC1)CC(=C2NC1=CC=CC=C31)C(=O)OC	Aspidospermatan-type alkaloids	237.087886
6-Methylaminopurine|C08434	148.0628453	-1	[M-H]-	CKOMXBHMKXXTNW-UHFFFAOYSA-N	C6H7N5	CNC1=NC=NC2=C1NC=N2	6-alkylaminopurines	128.557277
6-Methylaminopurine|C08434	170.0448453	-1	[M+Na-2H]-	CKOMXBHMKXXTNW-UHFFFAOYSA-N	C6H7N5	CNC1=NC=NC2=C1NC=N2	6-alkylaminopurines	129.5660682
6-Methylaminopurine|C08434	194.0683453	-1	[M+HCOO]-	CKOMXBHMKXXTNW-UHFFFAOYSA-N	C6H7N5	CNC1=NC=NC2=C1NC=N2	6-alkylaminopurines	130.7304393
Triacanthine|C08435	202.1097955	-1	[M-H]-	BEPGTHDUUROBHM-UHFFFAOYSA-N	C10H13N5	CC(=CCN1C=NC(=C2C1=NC=N2)N)C	6-aminopurines	148.3303915
Triacanthine|C08435	224.0917955	-1	[M+Na-2H]-	BEPGTHDUUROBHM-UHFFFAOYSA-N	C10H13N5	CC(=CCN1C=NC(=C2C1=NC=N2)N)C	6-aminopurines	148.657828
Triacanthine|C08435	248.1152955	-1	[M+HCOO]-	BEPGTHDUUROBHM-UHFFFAOYSA-N	C10H13N5	CC(=CCN1C=NC(=C2C1=NC=N2)N)C	6-aminopurines	149.1043086
Vicine|C08437	303.094599	-1	[M-H]-	KGNGTSCIQCLKEH-SYCVNHKBSA-N	C10H16N4O7	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=NC2=O)N)N)O)O)O)O	O-glycosyl compounds	165.4804302
Vicine|C08437	325.076599	-1	[M+Na-2H]-	KGNGTSCIQCLKEH-SYCVNHKBSA-N	C10H16N4O7	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=NC2=O)N)N)O)O)O)O	O-glycosyl compounds	165.1315855
Vicine|C08437	349.100099	-1	[M+HCOO]-	KGNGTSCIQCLKEH-SYCVNHKBSA-N	C10H16N4O7	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=NC2=O)N)N)O)O)O)O	O-glycosyl compounds	164.8687153
alpha-Amanitin|C08438	917.3468678	-1	[M-H]-	CIORWBWIBBPXCG-SXZCQOKQSA-N	C39H54N10O14S	CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O	Amatoxins	284.0132828
alpha-Amanitin|C08438	939.3288678	-1	[M+Na-2H]-	CIORWBWIBBPXCG-SXZCQOKQSA-N	C39H54N10O14S	CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O	Amatoxins	288.4313959
alpha-Amanitin|C08438	963.3523678	-1	[M+HCOO]-	CIORWBWIBBPXCG-SXZCQOKQSA-N	C39H54N10O14S	CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O	Amatoxins	293.3395253
Phalloidin|C08439	787.3090257	-1	[M-H]-	KPKZJLCSROULON-QKGLWVMZSA-N	C35H48N8O11S	C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)C)[C@H](C)O	Oligopeptides	253.541941
Phalloidin|C08439	809.2910257	-1	[M+Na-2H]-	KPKZJLCSROULON-QKGLWVMZSA-N	C35H48N8O11S	C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)C)[C@H](C)O	Oligopeptides	257.3006602
Phalloidin|C08439	833.3145257	-1	[M+HCOO]-	KPKZJLCSROULON-QKGLWVMZSA-N	C35H48N8O11S	C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)C)[C@H](C)O	Oligopeptides	261.5152736
Phaseolotoxin|C08440	530.191567	-1	[M-H]-	QDAOSMKOZCCWLJ-MQLLGTBWSA-N	C15H34N9O8PS	C[C@@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNP(=O)(N)NS(=O)(=O)O)N	Peptides	206.3499221
Phaseolotoxin|C08440	552.173567	-1	[M+Na-2H]-	QDAOSMKOZCCWLJ-MQLLGTBWSA-N	C15H34N9O8PS	C[C@@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNP(=O)(N)NS(=O)(=O)O)N	Peptides	206.8669084
Phaseolotoxin|C08440	576.197067	-1	[M+HCOO]-	QDAOSMKOZCCWLJ-MQLLGTBWSA-N	C15H34N9O8PS	C[C@@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNP(=O)(N)NS(=O)(=O)O)N	Peptides	207.5944335
Tentoxin|C08441	413.2194057	-1	[M-H]-	SIIRBDOFKDACOK-LFXZBHHUSA-N	C22H30N4O4	C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C	Oligopeptides	199.1109233
Tentoxin|C08441	435.2014057	-1	[M+Na-2H]-	SIIRBDOFKDACOK-LFXZBHHUSA-N	C22H30N4O4	C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C	Oligopeptides	200.0907698
Tentoxin|C08441	459.2249057	-1	[M+HCOO]-	SIIRBDOFKDACOK-LFXZBHHUSA-N	C22H30N4O4	C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C	Oligopeptides	201.308278
Ustiloxin|C08442	672.2555932	-1	[M-H]-	QRLBQXQEGMBXFM-JHIHKWCFSA-N	C28H43N5O12S	CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2[S@](=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C	Oligopeptides	245.4397095
Ustiloxin|C08442	694.2375932	-1	[M+Na-2H]-	QRLBQXQEGMBXFM-JHIHKWCFSA-N	C28H43N5O12S	CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2[S@](=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C	Oligopeptides	248.4072379
Ustiloxin|C08442	718.2610932	-1	[M+HCOO]-	QRLBQXQEGMBXFM-JHIHKWCFSA-N	C28H43N5O12S	CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2[S@](=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C	Oligopeptides	251.7845025
Victorin C|C08443	813.2037189	-1	[M-H]-	LMRCOCQPONDBMR-YIGJUPJLSA-N	C31H45Cl3N6O13	CC(C)[C@@H]1[C@@H](C(=O)N/C(=C/Cl)/C(=O)N[C@@H](CC2=C(O1)CC(C2=O)O)C(=O)O)NC(=O)[C@H]([C@@H](CCCN)O)NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O	Oligopeptides	265.5395614
Victorin C|C08443	835.1857189	-1	[M+Na-2H]-	LMRCOCQPONDBMR-YIGJUPJLSA-N	C31H45Cl3N6O13	CC(C)[C@@H]1[C@@H](C(=O)N/C(=C/Cl)/C(=O)N[C@@H](CC2=C(O1)CC(C2=O)O)C(=O)O)NC(=O)[C@H]([C@@H](CCCN)O)NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O	Oligopeptides	269.3034894
Victorin C|C08443	859.2092189	-1	[M+HCOO]-	LMRCOCQPONDBMR-YIGJUPJLSA-N	C31H45Cl3N6O13	CC(C)[C@@H]1[C@@H](C(=O)N/C(=C/Cl)/C(=O)N[C@@H](CC2=C(O1)CC(C2=O)O)C(=O)O)NC(=O)[C@H]([C@@H](CCCN)O)NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O	Oligopeptides	273.5168554
Dehydrofalcarinone|C08445	239.1441154	-1	[M-H]-	HLHBDMWPPKHNDQ-KHPPLWFESA-N	C17H20O	C=CCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	160.5214502
Dehydrofalcarinone|C08445	261.1261154	-1	[M+Na-2H]-	HLHBDMWPPKHNDQ-KHPPLWFESA-N	C17H20O	C=CCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	161.3237641
Dehydrofalcarinone|C08445	285.1496154	-1	[M+HCOO]-	HLHBDMWPPKHNDQ-KHPPLWFESA-N	C17H20O	C=CCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	162.3414021
Dehydromatricaria ester|C08446	171.0451296	-1	[M-H]-	LBAVIXQTLKRIGP-MDZDMXLPSA-N	C11H8O2	CC#CC#CC#C/C=C/C(=O)OC	Fatty acid esters	133.6857877
Dehydromatricaria ester|C08446	193.0271296	-1	[M+Na-2H]-	LBAVIXQTLKRIGP-MDZDMXLPSA-N	C11H8O2	CC#CC#CC#C/C=C/C(=O)OC	Fatty acid esters	134.6319403
Dehydromatricaria ester|C08446	217.0506296	-1	[M+HCOO]-	LBAVIXQTLKRIGP-MDZDMXLPSA-N	C11H8O2	CC#CC#CC#C/C=C/C(=O)OC	Fatty acid esters	135.7581717
Dehydrosafynol|C08447	197.0607796	-1	[M-H]-	CZFQZIRMRQWYEB-YWVDXFKGSA-N	C13H10O2	C/C=C/C#CC#CC#CC#C[C@H](CO)O	Long-chain fatty alcohols	142.2132208
Dehydrosafynol|C08447	219.0427796	-1	[M+Na-2H]-	CZFQZIRMRQWYEB-YWVDXFKGSA-N	C13H10O2	C/C=C/C#CC#CC#CC#C[C@H](CO)O	Long-chain fatty alcohols	142.8472958
Dehydrosafynol|C08447	243.0662796	-1	[M+HCOO]-	CZFQZIRMRQWYEB-YWVDXFKGSA-N	C13H10O2	C/C=C/C#CC#CC#CC#C[C@H](CO)O	Long-chain fatty alcohols	143.6514695
Eutypine|C08448	185.0607796	-1	[M-H]-	SFCYVTIQMNZUCZ-UHFFFAOYSA-N	C12H10O2	CC(=C)C#CC1=C(C=CC(=C1)C=O)O	Hydroxybenzaldehydes	138.5568092
Eutypine|C08448	207.0427796	-1	[M+Na-2H]-	SFCYVTIQMNZUCZ-UHFFFAOYSA-N	C12H10O2	CC(=C)C#CC1=C(C=CC(=C1)C=O)O	Hydroxybenzaldehydes	138.9565786
Eutypine|C08448	231.0662796	-1	[M+HCOO]-	SFCYVTIQMNZUCZ-UHFFFAOYSA-N	C12H10O2	CC(=C)C#CC1=C(C=CC(=C1)C=O)O	Hydroxybenzaldehydes	139.4836565
Falcarindiol|C08449	259.1703302	-1	[M-H]-	QWCNQXNAFCBLLV-YWALDVPYSA-N	C17H24O2	CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O	Long-chain fatty alcohols	169.403583
Falcarindiol|C08449	281.1523302	-1	[M+Na-2H]-	QWCNQXNAFCBLLV-YWALDVPYSA-N	C17H24O2	CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O	Long-chain fatty alcohols	170.5424639
Falcarindiol|C08449	305.1758302	-1	[M+HCOO]-	QWCNQXNAFCBLLV-YWALDVPYSA-N	C17H24O2	CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O	Long-chain fatty alcohols	171.933388
Falcarinol|C08450	243.1754156	-1	[M-H]-	UGJAEDFOKNAMQD-QXPKXGMISA-N	C17H24O	CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O	Long-chain fatty alcohols	166.8852477
Falcarinol|C08450	265.1574156	-1	[M+Na-2H]-	UGJAEDFOKNAMQD-QXPKXGMISA-N	C17H24O	CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O	Long-chain fatty alcohols	168.0427605
Falcarinol|C08450	289.1809156	-1	[M+HCOO]-	UGJAEDFOKNAMQD-QXPKXGMISA-N	C17H24O	CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O	Long-chain fatty alcohols	169.4513089
Falcarinone|C08451	241.1597655	-1	[M-H]-	UQEBOJRXTNLPKZ-KHPPLWFESA-N	C17H22O	CCCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	165.7883875
Falcarinone|C08451	263.1417655	-1	[M+Na-2H]-	UQEBOJRXTNLPKZ-KHPPLWFESA-N	C17H22O	CCCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	166.8481073
Falcarinone|C08451	287.1652655	-1	[M+HCOO]-	UQEBOJRXTNLPKZ-KHPPLWFESA-N	C17H22O	CCCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	168.1484724
Ichthyotherol|C08452	213.0920798	-1	[M-H]-	WFJPISZWZQHNLX-GELOPOQCSA-N	C14H14O2	CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O	Oxanes	152.4639324
Ichthyotherol|C08452	235.0740798	-1	[M+Na-2H]-	WFJPISZWZQHNLX-GELOPOQCSA-N	C14H14O2	CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O	Oxanes	152.9035533
Ichthyotherol|C08452	259.0975798	-1	[M+HCOO]-	WFJPISZWZQHNLX-GELOPOQCSA-N	C14H14O2	CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O	Oxanes	153.5045333
Lachnophyllum ester|C08453	175.0764297	-1	[M-H]-	LWONXTYZMYZRSU-MDZDMXLPSA-N	C11H12O2	CCCC#CC#C/C=C/C(=O)OC	Fatty acid esters	141.4204319
Lachnophyllum ester|C08453	197.0584297	-1	[M+Na-2H]-	LWONXTYZMYZRSU-MDZDMXLPSA-N	C11H12O2	CCCC#CC#C/C=C/C(=O)OC	Fatty acid esters	142.6535847
Lachnophyllum ester|C08453	221.0819297	-1	[M+HCOO]-	LWONXTYZMYZRSU-MDZDMXLPSA-N	C11H12O2	CCCC#CC#C/C=C/C(=O)OC	Fatty acid esters	144.0971058
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide|C08454	300.2332649	-1	[M-H]-	OIPHBJBKSAKTTI-IVZWYUIFSA-N	C20H31NO	CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C	N-acyl amines	181.0171924
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide|C08454	322.2152649	-1	[M+Na-2H]-	OIPHBJBKSAKTTI-IVZWYUIFSA-N	C20H31NO	CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C	N-acyl amines	182.5252393
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide|C08454	346.2387649	-1	[M+HCOO]-	OIPHBJBKSAKTTI-IVZWYUIFSA-N	C20H31NO	CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C	N-acyl amines	184.3322356
Mycosinol|C08455	213.0556943	-1	[M-H]-	FZRGCIPZQGXDCM-IZZDOVSWSA-N	C13H10O3	CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)O	Ketals	148.8213396
Mycosinol|C08455	235.0376943	-1	[M+Na-2H]-	FZRGCIPZQGXDCM-IZZDOVSWSA-N	C13H10O3	CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)O	Ketals	148.8085902
Mycosinol|C08455	259.0611943	-1	[M+HCOO]-	FZRGCIPZQGXDCM-IZZDOVSWSA-N	C13H10O3	CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)O	Ketals	148.9087314
Phenylheptatriyne|C08456	163.0553003	-1	[M-H]-	ACKWHAMNCLDPRO-UHFFFAOYSA-N	C13H8	CC#CC#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	128.9444791
Phenylheptatriyne|C08456	185.0373003	-1	[M+Na-2H]-	ACKWHAMNCLDPRO-UHFFFAOYSA-N	C13H8	CC#CC#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	129.2035846
Phenylheptatriyne|C08456	209.0608003	-1	[M+HCOO]-	ACKWHAMNCLDPRO-UHFFFAOYSA-N	C13H8	CC#CC#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	129.5808132
1-Phenyl-5-heptene-1,3-diyne|C08457	165.0709504	-1	[M-H]-	OQOPFMDMSRLRRH-NSCUHMNNSA-N	C13H10	C/C=C/C#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	132.810018
1-Phenyl-5-heptene-1,3-diyne|C08457	187.0529504	-1	[M+Na-2H]-	OQOPFMDMSRLRRH-NSCUHMNNSA-N	C13H10	C/C=C/C#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	133.2121569
1-Phenyl-5-heptene-1,3-diyne|C08457	211.0764504	-1	[M+HCOO]-	OQOPFMDMSRLRRH-NSCUHMNNSA-N	C13H10	C/C=C/C#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	133.7473862
Safynol|C08458	199.0764297	-1	[M-H]-	GVCJUCQUVWZELI-DXFRQSKKSA-N	C13H12O2	C/C=C/C#CC#CC#C/C=C/[C@H](CO)O	Long-chain fatty alcohols	144.2939071
Safynol|C08458	221.0584297	-1	[M+Na-2H]-	GVCJUCQUVWZELI-DXFRQSKKSA-N	C13H12O2	C/C=C/C#CC#CC#C/C=C/[C@H](CO)O	Long-chain fatty alcohols	145.0238765
Safynol|C08458	245.0819297	-1	[M+HCOO]-	GVCJUCQUVWZELI-DXFRQSKKSA-N	C13H12O2	C/C=C/C#CC#CC#C/C=C/[C@H](CO)O	Long-chain fatty alcohols	145.9343752
Stearolic acid|C08459	279.2329305	-1	[M-H]-	RGTIBVZDHOMOKC-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC#CCCCCCCCC(=O)O	Long-chain fatty acids	178.156958
Stearolic acid|C08459	301.2149305	-1	[M+Na-2H]-	RGTIBVZDHOMOKC-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC#CCCCCCCCC(=O)O	Long-chain fatty acids	179.5961352
Stearolic acid|C08459	325.2384305	-1	[M+HCOO]-	RGTIBVZDHOMOKC-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC#CCCCCCCCC(=O)O	Long-chain fatty acids	181.3264224
alpha-Terthienyl|C08460	246.9715133	-1	[M-H]-	KXSFECAJUBPPFE-UHFFFAOYSA-N	C12H8S3	C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3	Bi- and oligothiophenes	145.8801822
alpha-Terthienyl|C08460	268.9535133	-1	[M+Na-2H]-	KXSFECAJUBPPFE-UHFFFAOYSA-N	C12H8S3	C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3	Bi- and oligothiophenes	145.279036
alpha-Terthienyl|C08460	292.9770133	-1	[M+HCOO]-	KXSFECAJUBPPFE-UHFFFAOYSA-N	C12H8S3	C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3	Bi- and oligothiophenes	144.7355916
Thiarubrine A|C08461	226.9994423	-1	[M-H]-	XZHCLKKXXPKULI-UHFFFAOYSA-N	C13H8S2	CC#CC1=CC=C(SS1)C#CC#CC=C	Dithiins	142.4605086
Thiarubrine A|C08461	248.9814423	-1	[M+Na-2H]-	XZHCLKKXXPKULI-UHFFFAOYSA-N	C13H8S2	CC#CC1=CC=C(SS1)C#CC#CC=C	Dithiins	142.5060097
Thiarubrine A|C08461	273.0049423	-1	[M+HCOO]-	XZHCLKKXXPKULI-UHFFFAOYSA-N	C13H8S2	CC#CC1=CC=C(SS1)C#CC#CC=C	Dithiins	142.6702665
Thiarubrine B|C08462	226.9994423	-1	[M-H]-	BXWWIWROJFOGMW-UHFFFAOYSA-N	C13H8S2	CC#CC#CC1=CC=C(SS1)C#CC=C	Dithiins	142.4605086
Thiarubrine B|C08462	248.9814423	-1	[M+Na-2H]-	BXWWIWROJFOGMW-UHFFFAOYSA-N	C13H8S2	CC#CC#CC1=CC=C(SS1)C#CC=C	Dithiins	142.5060097
Thiarubrine B|C08462	273.0049423	-1	[M+HCOO]-	BXWWIWROJFOGMW-UHFFFAOYSA-N	C13H8S2	CC#CC#CC1=CC=C(SS1)C#CC=C	Dithiins	142.6702665
Triacetylene|C08463	73.00835008	-1	[M-H]-	MZHROOGPARRVHS-UHFFFAOYSA-N	C6H2	C#CC#CC#C	Alkatriynes	113.9515549
Triacetylene|C08463	94.99035008	-1	[M+Na-2H]-	MZHROOGPARRVHS-UHFFFAOYSA-N	C6H2	C#CC#CC#C	Alkatriynes	118.2306258
Triacetylene|C08463	119.0138501	-1	[M+HCOO]-	MZHROOGPARRVHS-UHFFFAOYSA-N	C6H2	C#CC#CC#C	Alkatriynes	122.9435444
1-Tridecene-3,5,7,9,11-pentayne|C08464	161.0396502	-1	[M-H]-	KKBHBCOJHHCOCL-UHFFFAOYSA-N	C13H6	CC#CC#CC#CC#CC#CC=C	Enynes	121.6325924
1-Tridecene-3,5,7,9,11-pentayne|C08464	183.0216502	-1	[M+Na-2H]-	KKBHBCOJHHCOCL-UHFFFAOYSA-N	C13H6	CC#CC#CC#CC#CC#CC=C	Enynes	122.1558132
1-Tridecene-3,5,7,9,11-pentayne|C08464	207.0451502	-1	[M+HCOO]-	KKBHBCOJHHCOCL-UHFFFAOYSA-N	C13H6	CC#CC#CC#CC#CC#CC=C	Enynes	122.8261249
Wyerone|C08465	257.081909	-1	[M-H]-	NQZCQIDFBYCBAU-JHGYFVHDSA-N	C15H14O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC	Furanoid fatty acids	160.7878697
Wyerone|C08465	279.063909	-1	[M+Na-2H]-	NQZCQIDFBYCBAU-JHGYFVHDSA-N	C15H14O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC	Furanoid fatty acids	161.0325239
Wyerone|C08465	303.087409	-1	[M+HCOO]-	NQZCQIDFBYCBAU-JHGYFVHDSA-N	C15H14O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC	Furanoid fatty acids	161.4332058
Wyerone acid|C08466	243.066259	-1	[M-H]-	ZLZFXXJOALTVDA-JWAQTBJPSA-N	C14H12O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O	Furanoid fatty acids	155.7511181
Wyerone acid|C08466	265.048259	-1	[M+Na-2H]-	ZLZFXXJOALTVDA-JWAQTBJPSA-N	C14H12O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O	Furanoid fatty acids	155.9259013
Wyerone acid|C08466	289.071759	-1	[M+HCOO]-	ZLZFXXJOALTVDA-JWAQTBJPSA-N	C14H12O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O	Furanoid fatty acids	156.2441864
Asimicin|C08467	621.473555	-1	[M-H]-	MBABCNBNDNGODA-WGCJABNLSA-N	C37H66O7	CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O)O	Annonaceous acetogenins	241.5885838
Asimicin|C08467	643.455555	-1	[M+Na-2H]-	MBABCNBNDNGODA-WGCJABNLSA-N	C37H66O7	CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O)O	Annonaceous acetogenins	246.3359789
Asimicin|C08467	667.479055	-1	[M+HCOO]-	MBABCNBNDNGODA-WGCJABNLSA-N	C37H66O7	CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O)O	Annonaceous acetogenins	251.6547475
Acremoauxin A|C08468	322.1295876	-1	[M-H]-	YBXVDDODTFXOHM-SEWBAHNZSA-N	C16H21NO6	C[C@H](C1=CNC2=CC=CC=C21)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O	Indole-3-acetic acid derivatives	175.5466637
Acremoauxin A|C08468	344.1115876	-1	[M+Na-2H]-	YBXVDDODTFXOHM-SEWBAHNZSA-N	C16H21NO6	C[C@H](C1=CNC2=CC=CC=C21)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O	Indole-3-acetic acid derivatives	175.7379104
Acremoauxin A|C08468	368.1350876	-1	[M+HCOO]-	YBXVDDODTFXOHM-SEWBAHNZSA-N	C16H21NO6	C[C@H](C1=CNC2=CC=CC=C21)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O	Indole-3-acetic acid derivatives	176.0792821
Aristolochic acid|C08469	340.0462518	-1	[M-H]-	BBFQZRXNYIEMAW-UHFFFAOYSA-N	C17H11NO7	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O	Aristolochic acids and derivatives	175.690944
Aristolochic acid|C08469	362.0282518	-1	[M+Na-2H]-	BBFQZRXNYIEMAW-UHFFFAOYSA-N	C17H11NO7	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O	Aristolochic acids and derivatives	174.5287024
Aristolochic acid|C08469	386.0517518	-1	[M+HCOO]-	BBFQZRXNYIEMAW-UHFFFAOYSA-N	C17H11NO7	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O	Aristolochic acids and derivatives	173.3913698
Bullatacinone|C08470	621.473555	-1	[M-H]-	KGGVWMAPBXIMEM-ZRTAFWODSA-N	C37H66O7	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H]3C[C@H](C(=O)O3)CC(=O)C)O)O	Annonaceous acetogenins	241.1672406
Bullatacinone|C08470	643.455555	-1	[M+Na-2H]-	KGGVWMAPBXIMEM-ZRTAFWODSA-N	C37H66O7	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H]3C[C@H](C(=O)O3)CC(=O)C)O)O	Annonaceous acetogenins	245.9224045
Bullatacinone|C08470	667.479055	-1	[M+HCOO]-	KGGVWMAPBXIMEM-ZRTAFWODSA-N	C37H66O7	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H]3C[C@H](C(=O)O3)CC(=O)C)O)O	Annonaceous acetogenins	251.249424
Chalcogran|C08471	155.1077299	-1	[M-H]-	DCWKALWZHORJAO-DTWKUNHWSA-N	C9H16O2	CC[C@H]1CC[C@]2(O1)CCCO2	Ketals	138.2590829
Chalcogran|C08471	177.0897299	-1	[M+Na-2H]-	DCWKALWZHORJAO-DTWKUNHWSA-N	C9H16O2	CC[C@H]1CC[C@]2(O1)CCCO2	Ketals	139.2880672
Chalcogran|C08471	201.1132299	-1	[M+HCOO]-	DCWKALWZHORJAO-DTWKUNHWSA-N	C9H16O2	CC[C@H]1CC[C@]2(O1)CCCO2	Ketals	140.4980869
Avenanthramide A|C08472	298.0720726	-1	[M-H]-	QGUMNWHANDITDB-FPYGCLRLSA-N	C16H13NO5	C1=CC(=CC=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O	Avenanthramides	169.3375494
Avenanthramide A|C08472	320.0540726	-1	[M+Na-2H]-	QGUMNWHANDITDB-FPYGCLRLSA-N	C16H13NO5	C1=CC(=CC=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O	Avenanthramides	168.9317337
Avenanthramide A|C08472	344.0775726	-1	[M+HCOO]-	QGUMNWHANDITDB-FPYGCLRLSA-N	C16H13NO5	C1=CC(=CC=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O	Avenanthramides	168.6125984
Cibarian|C08473	381.0786742	-1	[M-H]-	PUSAAHYGRLPDMQ-JPXBYFMYSA-N	C12H18N2O12	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)O	Monosaccharides	178.6292965
Cibarian|C08473	403.0606742	-1	[M+Na-2H]-	PUSAAHYGRLPDMQ-JPXBYFMYSA-N	C12H18N2O12	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)O	Monosaccharides	178.8626421
Cibarian|C08473	427.0841742	-1	[M+HCOO]-	PUSAAHYGRLPDMQ-JPXBYFMYSA-N	C12H18N2O12	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)O	Monosaccharides	179.253658
Coronarian|C08474	381.0786742	-1	[M-H]-	VDUXCWJUZIOGJA-JPXBYFMYSA-N	C12H18N2O12	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O	Monosaccharides	179.050017
Coronarian|C08474	403.0606742	-1	[M+Na-2H]-	VDUXCWJUZIOGJA-JPXBYFMYSA-N	C12H18N2O12	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O	Monosaccharides	179.3148573
Coronarian|C08474	427.0841742	-1	[M+HCOO]-	VDUXCWJUZIOGJA-JPXBYFMYSA-N	C12H18N2O12	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O	Monosaccharides	179.7410063
Cucumopine|C08475	282.0731352	-1	[M-H]-	XGCZNSAJOHDWQS-KGFZYKRKSA-N	C11H13N3O6	C1[C@H](N[C@](C2=C1NC=N2)(CCC(=O)O)C(=O)O)C(=O)O	L-alpha-amino acids	160.967439
Cucumopine|C08475	304.0551352	-1	[M+Na-2H]-	XGCZNSAJOHDWQS-KGFZYKRKSA-N	C11H13N3O6	C1[C@H](N[C@](C2=C1NC=N2)(CCC(=O)O)C(=O)O)C(=O)O	L-alpha-amino acids	160.7111549
Cucumopine|C08475	328.0786352	-1	[M+HCOO]-	XGCZNSAJOHDWQS-KGFZYKRKSA-N	C11H13N3O6	C1[C@H](N[C@](C2=C1NC=N2)(CCC(=O)O)C(=O)O)C(=O)O	L-alpha-amino acids	160.5494509
Chelidonic acid|C08476	182.9934879	-1	[M-H]-	PBAYDYUZOSNJGU-UHFFFAOYSA-N	C7H4O6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	130.0443312
Chelidonic acid|C08476	204.9754879	-1	[M+Na-2H]-	PBAYDYUZOSNJGU-UHFFFAOYSA-N	C7H4O6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	130.6539934
Chelidonic acid|C08476	228.9989879	-1	[M+HCOO]-	PBAYDYUZOSNJGU-UHFFFAOYSA-N	C7H4O6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	131.3970605
Dianthalexin|C08477	238.0509432	-1	[M-H]-	MPLDCQODSRHTBW-UHFFFAOYSA-N	C14H9NO3	C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2	Benzoxazines	154.6481448
Dianthalexin|C08477	260.0329432	-1	[M+Na-2H]-	MPLDCQODSRHTBW-UHFFFAOYSA-N	C14H9NO3	C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2	Benzoxazines	153.8052763
Dianthalexin|C08477	284.0564432	-1	[M+HCOO]-	MPLDCQODSRHTBW-UHFFFAOYSA-N	C14H9NO3	C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2	Benzoxazines	152.9842949
Dianthramine|C08478	288.0513372	-1	[M-H]-	SVZLTRRSGWXPBL-UHFFFAOYSA-N	C14H11NO6	C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	161.4460943
Dianthramine|C08478	310.0333372	-1	[M+Na-2H]-	SVZLTRRSGWXPBL-UHFFFAOYSA-N	C14H11NO6	C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	160.8990198
Dianthramine|C08478	334.0568372	-1	[M+HCOO]-	SVZLTRRSGWXPBL-UHFFFAOYSA-N	C14H11NO6	C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	160.4108527
Indican|C08481	294.0982874	-1	[M-H]-	XVARCVCWNFACQC-RQICVUQASA-N	C14H17NO6	C1=CC=C2C(=C1)C(=CN2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	167.1011124
Indican|C08481	316.0802874	-1	[M+Na-2H]-	XVARCVCWNFACQC-RQICVUQASA-N	C14H17NO6	C1=CC=C2C(=C1)C(=CN2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	166.8074111
Indican|C08481	340.1037874	-1	[M+HCOO]-	XVARCVCWNFACQC-RQICVUQASA-N	C14H17NO6	C1=CC=C2C(=C1)C(=CN2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	166.6064237
Cucurbic acid|C08482	211.1339447	-1	[M-H]-	LYSGIJUGUGJIPS-UOMVISFLSA-N	C12H20O3	CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O	Jasmonic acids	153.5774123
Cucurbic acid|C08482	233.1159447	-1	[M+Na-2H]-	LYSGIJUGUGJIPS-UOMVISFLSA-N	C12H20O3	CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O	Jasmonic acids	154.3555658
Cucurbic acid|C08482	257.1394447	-1	[M+HCOO]-	LYSGIJUGUGJIPS-UOMVISFLSA-N	C12H20O3	CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O	Jasmonic acids	155.3125792
14-Dihydroxycornestin|C08483	307.1186885	-1	[M-H]-	ILMHTGUGRLGMCR-LRIVTRFWSA-N	C16H20O6	CCC[C@H]1[C@@H](C(=O)C[C@@H](/C(=C\C)/CC2=C1C(=O)OC2=O)O)O	Butenolides	175.1352486
14-Dihydroxycornestin|C08483	329.1006885	-1	[M+Na-2H]-	ILMHTGUGRLGMCR-LRIVTRFWSA-N	C16H20O6	CCC[C@H]1[C@@H](C(=O)C[C@@H](/C(=C\C)/CC2=C1C(=O)OC2=O)O)O	Butenolides	175.2463111
14-Dihydroxycornestin|C08483	353.1241885	-1	[M+HCOO]-	ILMHTGUGRLGMCR-LRIVTRFWSA-N	C16H20O6	CCC[C@H]1[C@@H](C(=O)C[C@@H](/C(=C\C)/CC2=C1C(=O)OC2=O)O)O	Butenolides	175.5000233
Epoxymurin-A|C08484	529.4625963	-1	[M-H]-	BUQYQSMGNYBXDM-QOCHGBHMSA-N	C35H62O3	CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C	Annonaceous acetogenins	238.6941894
Epoxymurin-A|C08484	551.4445963	-1	[M+Na-2H]-	BUQYQSMGNYBXDM-QOCHGBHMSA-N	C35H62O3	CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C	Annonaceous acetogenins	243.9171723
Epoxymurin-A|C08484	575.4680963	-1	[M+HCOO]-	BUQYQSMGNYBXDM-QOCHGBHMSA-N	C35H62O3	CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C	Annonaceous acetogenins	249.774212
2-(4-Methoxyphenethyl)chromone|C08485	279.1026445	-1	[M-H]-	ZQBJPQZBIGVILA-UHFFFAOYSA-N	C18H16O3	COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	169.4663127
2-(4-Methoxyphenethyl)chromone|C08485	301.0846445	-1	[M+Na-2H]-	ZQBJPQZBIGVILA-UHFFFAOYSA-N	C18H16O3	COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	168.8547241
2-(4-Methoxyphenethyl)chromone|C08485	325.1081445	-1	[M+HCOO]-	ZQBJPQZBIGVILA-UHFFFAOYSA-N	C18H16O3	COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	168.3253622
Ethyl(E,Z)-decadienoate|C08486	195.13903	-1	[M-H]-	OPCRGEVPIBLWAY-QNRZBPGKSA-N	C12H20O2	CCCCC/C=C\C=C\C(=O)OCC	Fatty acid esters	152.2587077
Ethyl(E,Z)-decadienoate|C08486	217.12103	-1	[M+Na-2H]-	OPCRGEVPIBLWAY-QNRZBPGKSA-N	C12H20O2	CCCCC/C=C\C=C\C(=O)OCC	Fatty acid esters	153.6231246
Ethyl(E,Z)-decadienoate|C08486	241.14453	-1	[M+HCOO]-	OPCRGEVPIBLWAY-QNRZBPGKSA-N	C12H20O2	CCCCC/C=C\C=C\C(=O)OCC	Fatty acid esters	155.2221178
Ethyl tiglate|C08487	127.0764297	-1	[M-H]-	OAPHLAAOJMTMLY-GQCTYLIASA-N	C7H12O2	CCOC(=O)/C(=C/C)/C	Fatty acid esters	128.9622324
Ethyl tiglate|C08487	149.0584297	-1	[M+Na-2H]-	OAPHLAAOJMTMLY-GQCTYLIASA-N	C7H12O2	CCOC(=O)/C(=C/C)/C	Fatty acid esters	131.7843614
Ethyl tiglate|C08487	173.0819297	-1	[M+HCOO]-	OAPHLAAOJMTMLY-GQCTYLIASA-N	C7H12O2	CCOC(=O)/C(=C/C)/C	Fatty acid esters	134.9261368
Giganin|C08488	579.4629903	-1	[M-H]-	QPTTZJGEMWSFBF-PWGGRABESA-N	C35H64O6	CCCCCCCCCCCCCC[C@H]([C@@H](CC/C=C\CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O	Annonaceous acetogenins	243.2268287
Giganin|C08488	601.4449903	-1	[M+Na-2H]-	QPTTZJGEMWSFBF-PWGGRABESA-N	C35H64O6	CCCCCCCCCCCCCC[C@H]([C@@H](CC/C=C\CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O	Annonaceous acetogenins	248.5581487
Giganin|C08488	625.4684903	-1	[M+HCOO]-	QPTTZJGEMWSFBF-PWGGRABESA-N	C35H64O6	CCCCCCCCCCCCCC[C@H]([C@@H](CC/C=C\CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O	Annonaceous acetogenins	254.5249559
(Z)-3,5-Hexadienyl butyrate|C08489	167.1077299	-1	[M-H]-	USOPMHKCANPDTP-WAYWQWQTSA-N	C10H16O2	CCCC(=O)OCC/C=C\C=C	Fatty acid esters	142.3520792
(Z)-3,5-Hexadienyl butyrate|C08489	189.0897299	-1	[M+Na-2H]-	USOPMHKCANPDTP-WAYWQWQTSA-N	C10H16O2	CCCC(=O)OCC/C=C\C=C	Fatty acid esters	144.0861923
(Z)-3,5-Hexadienyl butyrate|C08489	213.1132299	-1	[M+HCOO]-	USOPMHKCANPDTP-WAYWQWQTSA-N	C10H16O2	CCCC(=O)OCC/C=C\C=C	Fatty acid esters	146.065252
Jasmone|C08490	163.1128153	-1	[M-H]-	XMLSXPIVAXONDL-PLNGDYQASA-N	C11H16O	CC/C=C\CC1=C(CCC1=O)C	Cyclic ketones	141.4574369
Jasmone|C08490	185.0948153	-1	[M+Na-2H]-	XMLSXPIVAXONDL-PLNGDYQASA-N	C11H16O	CC/C=C\CC1=C(CCC1=O)C	Cyclic ketones	142.7111492
Jasmone|C08490	209.1183153	-1	[M+HCOO]-	XMLSXPIVAXONDL-PLNGDYQASA-N	C11H16O	CC/C=C\CC1=C(CCC1=O)C	Cyclic ketones	144.168272
(-)-Jasmonic acid|C08491	209.1182946	-1	[M-H]-	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	C12H18O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O	Jasmonic acids	152.6786117
(-)-Jasmonic acid|C08491	231.1002946	-1	[M+Na-2H]-	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	C12H18O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O	Jasmonic acids	153.4061388
(-)-Jasmonic acid|C08491	255.1237946	-1	[M+HCOO]-	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	C12H18O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O	Jasmonic acids	154.3063581
3-Hexenol|C08492	99.0815151	-1	[M-H]-	UFLHIIWVXFIJGU-ARJAWSKDSA-N	C6H12O	CC/C=C\CCO	Fatty alcohols	130.483944
3-Hexenol|C08492	121.0635151	-1	[M+Na-2H]-	UFLHIIWVXFIJGU-ARJAWSKDSA-N	C6H12O	CC/C=C\CCO	Fatty alcohols	134.3163642
3-Hexenol|C08492	145.0870151	-1	[M+HCOO]-	UFLHIIWVXFIJGU-ARJAWSKDSA-N	C6H12O	CC/C=C\CCO	Fatty alcohols	138.5558295
Indole-3-carboxaldehyde|C08493	144.0454639	-1	[M-H]-	OLNJUISKUQQNIM-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=CN2)C=O	Indoles	128.1238663
Indole-3-carboxaldehyde|C08493	166.0274639	-1	[M+Na-2H]-	OLNJUISKUQQNIM-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=CN2)C=O	Indoles	128.9010298
Indole-3-carboxaldehyde|C08493	190.0509639	-1	[M+HCOO]-	OLNJUISKUQQNIM-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=CN2)C=O	Indoles	129.8201323
Isotan B|C08494	308.0775519	-1	[M-H]-	LTHSNPIAECYJIX-OAYJICASSA-N	C14H15NO7	C1C2=CC=CC=C2C(=N1)OC(=O)C3[C@H]([C@@H]([C@](O3)(CO)O)O)O	NA	169.3464641
Isotan B|C08494	330.0595519	-1	[M+Na-2H]-	LTHSNPIAECYJIX-OAYJICASSA-N	C14H15NO7	C1C2=CC=CC=C2C(=N1)OC(=O)C3[C@H]([C@@H]([C@](O3)(CO)O)O)O	NA	168.9495718
Isotan B|C08494	354.0830519	-1	[M+HCOO]-	LTHSNPIAECYJIX-OAYJICASSA-N	C14H15NO7	C1C2=CC=CC=C2C(=N1)OC(=O)C3[C@H]([C@@H]([C@](O3)(CO)O)O)O	NA	168.638507
Karakin|C08495	482.0899671	-1	[M-H]-	CNURKUNYCXCBEK-WMNSZERYSA-N	C15H21N3O15	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)O	Tricarboxylic acids and derivatives	194.7861073
Karakin|C08495	504.0719671	-1	[M+Na-2H]-	CNURKUNYCXCBEK-WMNSZERYSA-N	C15H21N3O15	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)O	Tricarboxylic acids and derivatives	195.5470694
Karakin|C08495	528.0954671	-1	[M+HCOO]-	CNURKUNYCXCBEK-WMNSZERYSA-N	C15H21N3O15	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)O	Tricarboxylic acids and derivatives	196.5248619
Lycomarasmine B|C08496	276.0836999	-1	[M-H]-	YRSDOJQPYZOCMY-ROLXFIACSA-N	C9H15N3O7	C([C@@H](C(=O)O)NCC(C(=O)O)NCC(=O)N)C(=O)O	Aspartic acid and derivatives	157.9771828
Lycomarasmine B|C08496	298.0656999	-1	[M+Na-2H]-	YRSDOJQPYZOCMY-ROLXFIACSA-N	C9H15N3O7	C([C@@H](C(=O)O)NCC(C(=O)O)NCC(=O)N)C(=O)O	Aspartic acid and derivatives	158.2301577
Lycomarasmine B|C08496	322.0891999	-1	[M+HCOO]-	YRSDOJQPYZOCMY-ROLXFIACSA-N	C9H15N3O7	C([C@@H](C(=O)O)NCC(C(=O)O)NCC(=O)N)C(=O)O	Aspartic acid and derivatives	158.6099224
(E)-2-Hexenal|C08497	97.06586502	-1	[M-H]-	MBDOYVRWFFCFHM-SNAWJCMRSA-N	C6H10O	CCC/C=C/C=O	Medium-chain aldehydes	129.0462746
(E)-2-Hexenal|C08497	119.047865	-1	[M+Na-2H]-	MBDOYVRWFFCFHM-SNAWJCMRSA-N	C6H10O	CCC/C=C/C=O	Medium-chain aldehydes	132.8289419
(E)-2-Hexenal|C08497	143.071365	-1	[M+HCOO]-	MBDOYVRWFFCFHM-SNAWJCMRSA-N	C6H10O	CCC/C=C/C=O	Medium-chain aldehydes	137.0124849
Lilac aldehyde|C08498	167.1077299	-1	[M-H]-	YPZQHCLBLRWNMJ-LPEHRKFASA-N	C10H16O2	C[C@@H](C=O)[C@@H]1CC[C@@](O1)(C)C=C	Tetrahydrofurans	140.9139173
Lilac aldehyde|C08498	189.0897299	-1	[M+Na-2H]-	YPZQHCLBLRWNMJ-LPEHRKFASA-N	C10H16O2	C[C@@H](C=O)[C@@H]1CC[C@@](O1)(C)C=C	Tetrahydrofurans	142.2047921
Lilac aldehyde|C08498	213.1132299	-1	[M+HCOO]-	YPZQHCLBLRWNMJ-LPEHRKFASA-N	C10H16O2	C[C@@H](C=O)[C@@H]1CC[C@@](O1)(C)C=C	Tetrahydrofurans	143.7024983
Nona-2,6-dienal|C08499	137.0971652	-1	[M-H]-	HZYHMHHBBBSGHB-ODYTWBPASA-N	C9H14O	CC/C=C\CC/C=C/C=O	Medium-chain aldehydes	135.8001575
Nona-2,6-dienal|C08499	159.0791652	-1	[M+Na-2H]-	HZYHMHHBBBSGHB-ODYTWBPASA-N	C9H14O	CC/C=C\CC/C=C/C=O	Medium-chain aldehydes	138.0090827
Nona-2,6-dienal|C08499	183.1026652	-1	[M+HCOO]-	HZYHMHHBBBSGHB-ODYTWBPASA-N	C9H14O	CC/C=C\CC/C=C/C=O	Medium-chain aldehydes	140.5020977
gamma-Nonalactone|C08501	155.1077299	-1	[M-H]-	OALYTRUKMRCXNH-QMMMGPOBSA-N	C9H16O2	CCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	139.4722446
gamma-Nonalactone|C08501	177.0897299	-1	[M+Na-2H]-	OALYTRUKMRCXNH-QMMMGPOBSA-N	C9H16O2	CCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	140.9197644
gamma-Nonalactone|C08501	201.1132299	-1	[M+HCOO]-	OALYTRUKMRCXNH-QMMMGPOBSA-N	C9H16O2	CCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	142.5880346
Parasorbic acid|C08502	111.0451296	-1	[M-H]-	DYNKRGCMLGUEMN-YFKPBYRVSA-N	C6H8O2	C[C@H]1CC=CC(=O)O1	Dihydropyranones	121.6041343
Parasorbic acid|C08502	133.0271296	-1	[M+Na-2H]-	DYNKRGCMLGUEMN-YFKPBYRVSA-N	C6H8O2	C[C@H]1CC=CC(=O)O1	Dihydropyranones	124.1234859
Parasorbic acid|C08502	157.0506296	-1	[M+HCOO]-	DYNKRGCMLGUEMN-YFKPBYRVSA-N	C6H8O2	C[C@H]1CC=CC(=O)O1	Dihydropyranones	126.9304527
Pinolidoxin|C08503	337.1656388	-1	[M-H]-	TXPRZPDVUZCNLB-YECGNMMBSA-N	C18H26O6	CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O	Oxocins	183.2964041
Pinolidoxin|C08503	359.1476388	-1	[M+Na-2H]-	TXPRZPDVUZCNLB-YECGNMMBSA-N	C18H26O6	CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O	Oxocins	184.0850877
Pinolidoxin|C08503	383.1711388	-1	[M+HCOO]-	TXPRZPDVUZCNLB-YECGNMMBSA-N	C18H26O6	CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O	Oxocins	185.0947762
Macrozamin|C08504	383.1307098	-1	[M-H]-	DQCANINXHQSIAW-PIPPMKSRSA-N	C13H24N2O11	C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/[O-]	O-glycosyl compounds	184.8855001
Macrozamin|C08504	405.1127098	-1	[M+Na-2H]-	DQCANINXHQSIAW-PIPPMKSRSA-N	C13H24N2O11	C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/[O-]	O-glycosyl compounds	184.3822097
Macrozamin|C08504	429.1362098	-1	[M+HCOO]-	DQCANINXHQSIAW-PIPPMKSRSA-N	C13H24N2O11	C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/[O-]	O-glycosyl compounds	183.9744401
Purpureacin-1|C08505	637.4684696	-1	[M-H]-	HKMBLJVHVBJAIH-UHFFFAOYSA-N	C37H66O8	CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O	Annonaceous acetogenins	243.6383425
Purpureacin-1|C08505	659.4504696	-1	[M+Na-2H]-	HKMBLJVHVBJAIH-UHFFFAOYSA-N	C37H66O8	CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O	Annonaceous acetogenins	248.3657922
Purpureacin-1|C08505	683.4739696	-1	[M+HCOO]-	HKMBLJVHVBJAIH-UHFFFAOYSA-N	C37H66O8	CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O	Annonaceous acetogenins	253.6597144
Methoxybrassinin|C08506	265.0474552	-1	[M-H]-	KFZBENSULWNJKD-UHFFFAOYSA-N	C12H14N2OS2	CON1C=C(C2=CC=CC=C21)CNC(=S)SC	3-alkylindoles	158.7053731
Methoxybrassinin|C08506	287.0294552	-1	[M+Na-2H]-	KFZBENSULWNJKD-UHFFFAOYSA-N	C12H14N2OS2	CON1C=C(C2=CC=CC=C21)CNC(=S)SC	3-alkylindoles	158.654497
Methoxybrassinin|C08506	311.0529552	-1	[M+HCOO]-	KFZBENSULWNJKD-UHFFFAOYSA-N	C12H14N2OS2	CON1C=C(C2=CC=CC=C21)CNC(=S)SC	3-alkylindoles	158.7068844
Miserotoxin|C08507	266.0881166	-1	[M-H]-	JDJSHLXEHWCLEP-SYHAXYEDSA-N	C9H17NO8	C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	O-glycosyl compounds	157.1498924
Miserotoxin|C08507	288.0701166	-1	[M+Na-2H]-	JDJSHLXEHWCLEP-SYHAXYEDSA-N	C9H17NO8	C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	O-glycosyl compounds	157.3730081
Miserotoxin|C08507	312.0936166	-1	[M+HCOO]-	JDJSHLXEHWCLEP-SYHAXYEDSA-N	C9H17NO8	C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	O-glycosyl compounds	157.7253707
Putaminoxin|C08509	211.1339447	-1	[M-H]-	SQAZDQDTNRHIGZ-QGXXYDBCSA-N	C12H20O3	CCCC1C/C=C/[C@H](CCCC(=O)O1)O	Oxocins	154.7103609
Putaminoxin|C08509	233.1159447	-1	[M+Na-2H]-	SQAZDQDTNRHIGZ-QGXXYDBCSA-N	C12H20O3	CCCC1C/C=C/[C@H](CCCC(=O)O1)O	Oxocins	155.4793717
Putaminoxin|C08509	257.1394447	-1	[M+HCOO]-	SQAZDQDTNRHIGZ-QGXXYDBCSA-N	C12H20O3	CCCC1C/C=C/[C@H](CCCC(=O)O1)O	Oxocins	156.4318862
Ruscopine|C08510	305.1982763	-1	[M-H]-	JVNVHIPXYJPRRV-UHFFFAOYSA-N	C16H26N4O2	COC1=C(C=C(C=C1)CCC(CCCN=CN)N=CN)OC	Dimethoxybenzenes	176.9375074
Ruscopine|C08510	327.1802763	-1	[M+Na-2H]-	JVNVHIPXYJPRRV-UHFFFAOYSA-N	C16H26N4O2	COC1=C(C=C(C=C1)CCC(CCCN=CN)N=CN)OC	Dimethoxybenzenes	177.7261194
Ruscopine|C08510	351.2037763	-1	[M+HCOO]-	JVNVHIPXYJPRRV-UHFFFAOYSA-N	C16H26N4O2	COC1=C(C=C(C=C1)CCC(CCCN=CN)N=CN)OC	Dimethoxybenzenes	178.7281475
Tenuazonic acid|C08511	196.0978935	-1	[M-H]-	KLBSRSYHIIAQTG-PZICIZFRSA-N	C10H15NO3	CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C	Beta-diketones	145.8490631
Tenuazonic acid|C08511	218.0798935	-1	[M+Na-2H]-	KLBSRSYHIIAQTG-PZICIZFRSA-N	C10H15NO3	CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C	Beta-diketones	146.6332128
Tenuazonic acid|C08511	242.1033935	-1	[M+HCOO]-	KLBSRSYHIIAQTG-PZICIZFRSA-N	C10H15NO3	CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C	Beta-diketones	147.5844621
Ranunculin|C08512	275.0772176	-1	[M-H]-	TYWXNGXVSZRXNA-NVZSGMJQSA-N	C11H16O8	C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	O-glycosyl compounds	160.5120377
Ranunculin|C08512	297.0592176	-1	[M+Na-2H]-	TYWXNGXVSZRXNA-NVZSGMJQSA-N	C11H16O8	C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	O-glycosyl compounds	160.3895183
Ranunculin|C08512	321.0827176	-1	[M+HCOO]-	TYWXNGXVSZRXNA-NVZSGMJQSA-N	C11H16O8	C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	O-glycosyl compounds	160.3679908
Acetylcaranine|C08513	312.1241082	-1	[M-H]-	SEWQEQSXDGJDGG-ZTFGCOKTSA-N	C18H19NO4	CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5	Lycorine-type amaryllidaceae alkaloids	180.2672577
Acetylcaranine|C08513	334.1061082	-1	[M+Na-2H]-	SEWQEQSXDGJDGG-ZTFGCOKTSA-N	C18H19NO4	CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5	Lycorine-type amaryllidaceae alkaloids	179.6662721
Acetylcaranine|C08513	358.1296082	-1	[M+HCOO]-	SEWQEQSXDGJDGG-ZTFGCOKTSA-N	C18H19NO4	CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5	Lycorine-type amaryllidaceae alkaloids	179.1439614
3-Acetylnerbowdine|C08514	360.1452376	-1	[M-H]-	BSVABPABKQCTBP-GZJVQYRHSA-N	C19H23NO6	CC(=O)O[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)[C@@H](C1)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	187.7985075
3-Acetylnerbowdine|C08514	382.1272376	-1	[M+Na-2H]-	BSVABPABKQCTBP-GZJVQYRHSA-N	C19H23NO6	CC(=O)O[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)[C@@H](C1)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	187.6759852
3-Acetylnerbowdine|C08514	406.1507376	-1	[M+HCOO]-	BSVABPABKQCTBP-GZJVQYRHSA-N	C19H23NO6	CC(=O)O[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)[C@@H](C1)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	187.6849927
Albomaculine|C08515	344.150323	-1	[M-H]-	OXFLPPXWFHSXSK-XNRPHZJLSA-N	C19H23NO5	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C(=C4C(=O)O3)OC)OC)OC	Homolycorine-type amaryllidaceae alkaloids	188.3973561
Albomaculine|C08515	366.132323	-1	[M+Na-2H]-	OXFLPPXWFHSXSK-XNRPHZJLSA-N	C19H23NO5	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C(=C4C(=O)O3)OC)OC)OC	Homolycorine-type amaryllidaceae alkaloids	188.3271891
Albomaculine|C08515	390.155823	-1	[M+HCOO]-	OXFLPPXWFHSXSK-XNRPHZJLSA-N	C19H23NO5	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C(=C4C(=O)O3)OC)OC)OC	Homolycorine-type amaryllidaceae alkaloids	188.3910671
Amaryllisine|C08516	316.1554084	-1	[M-H]-	FADGQBPUPGSTJB-BKGUAONASA-N	C18H23NO4	CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C(=C(C=C43)O)OC)OC)C=C1	Phenanthridines and derivatives	181.362459
Amaryllisine|C08516	338.1374084	-1	[M+Na-2H]-	FADGQBPUPGSTJB-BKGUAONASA-N	C18H23NO4	CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C(=C(C=C43)O)OC)OC)C=C1	Phenanthridines and derivatives	181.3072285
Amaryllisine|C08516	362.1609084	-1	[M+HCOO]-	FADGQBPUPGSTJB-BKGUAONASA-N	C18H23NO4	CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C(=C(C=C43)O)OC)OC)C=C1	Phenanthridines and derivatives	181.382855
Ambelline|C08517	330.1346729	-1	[M-H]-	QAHZAHIPKNLGAS-KZRPXEQKSA-N	C18H21NO5	CO[C@@H]1C[C@@H]2[C@]3(C=C1)[C@H](CN2CC4=C(C5=C(C=C34)OCO5)OC)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	182.596841
Ambelline|C08517	352.1166729	-1	[M+Na-2H]-	QAHZAHIPKNLGAS-KZRPXEQKSA-N	C18H21NO5	CO[C@@H]1C[C@@H]2[C@]3(C=C1)[C@H](CN2CC4=C(C5=C(C=C34)OCO5)OC)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	182.2608324
Ambelline|C08517	376.1401729	-1	[M+HCOO]-	QAHZAHIPKNLGAS-KZRPXEQKSA-N	C18H21NO5	CO[C@@H]1C[C@@H]2[C@]3(C=C1)[C@H](CN2CC4=C(C5=C(C=C34)OCO5)OC)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	182.0304251
Belladine|C08518	314.1761439	-1	[M-H]-	LTXRLUQBZWBCGH-UHFFFAOYSA-N	C19H25NO3	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC	Norbelladine-type amaryllidaceae alkaloids	184.0364824
Belladine|C08518	336.1581439	-1	[M+Na-2H]-	LTXRLUQBZWBCGH-UHFFFAOYSA-N	C19H25NO3	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC	Norbelladine-type amaryllidaceae alkaloids	184.1702178
Belladine|C08518	360.1816439	-1	[M+HCOO]-	LTXRLUQBZWBCGH-UHFFFAOYSA-N	C19H25NO3	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC	Norbelladine-type amaryllidaceae alkaloids	184.4507126
Brunsvigine|C08519	286.1084582	-1	[M-H]-	JKZMYBLUKAMPKM-XDQVBPFNSA-N	C16H17NO4	C1[C@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O	Alkaloids and derivatives	172.9116154
Brunsvigine|C08519	308.0904582	-1	[M+Na-2H]-	JKZMYBLUKAMPKM-XDQVBPFNSA-N	C16H17NO4	C1[C@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O	Alkaloids and derivatives	172.2624155
Brunsvigine|C08519	332.1139582	-1	[M+HCOO]-	JKZMYBLUKAMPKM-XDQVBPFNSA-N	C16H17NO4	C1[C@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O	Alkaloids and derivatives	171.681879
Candimine|C08520	344.1139375	-1	[M-H]-	OLGJGNBIBXKMJN-OBCWZRDOSA-N	C18H19NO6	CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C(=C4C(=O)O3)OC)OCO5)O	Homolycorine-type amaryllidaceae alkaloids	184.8249621
Candimine|C08520	366.0959375	-1	[M+Na-2H]-	OLGJGNBIBXKMJN-OBCWZRDOSA-N	C18H19NO6	CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C(=C4C(=O)O3)OC)OCO5)O	Homolycorine-type amaryllidaceae alkaloids	184.3568779
Candimine|C08520	390.1194375	-1	[M+HCOO]-	OLGJGNBIBXKMJN-OBCWZRDOSA-N	C18H19NO6	CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C(=C4C(=O)O3)OC)OCO5)O	Homolycorine-type amaryllidaceae alkaloids	183.9833693
Caranine|C08521	270.1135435	-1	[M-H]-	XKYSLILSDJBMCU-DAXOMENPSA-N	C16H17NO3	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4	Lycorine-type amaryllidaceae alkaloids	170.5675261
Caranine|C08521	292.0955435	-1	[M+Na-2H]-	XKYSLILSDJBMCU-DAXOMENPSA-N	C16H17NO3	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4	Lycorine-type amaryllidaceae alkaloids	169.8324814
Caranine|C08521	316.1190435	-1	[M+HCOO]-	XKYSLILSDJBMCU-DAXOMENPSA-N	C16H17NO3	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4	Lycorine-type amaryllidaceae alkaloids	169.1528275
Caribine|C08522	325.1557427	-1	[M-H]-	YZJARFWVCIXVDT-DVORTUFPSA-N	C19H22N2O3	C1C[C@H]2C=C3[C@@H]4[C@@H]([C@H]2NC1)C5=CC6=C(C=C5CN4CC3O)OCO6	Lycorine-type amaryllidaceae alkaloids	184.9748745
Caribine|C08522	347.1377427	-1	[M+Na-2H]-	YZJARFWVCIXVDT-DVORTUFPSA-N	C19H22N2O3	C1C[C@H]2C=C3[C@@H]4[C@@H]([C@H]2NC1)C5=CC6=C(C=C5CN4CC3O)OCO6	Lycorine-type amaryllidaceae alkaloids	184.4235258
Caribine|C08522	371.1612427	-1	[M+HCOO]-	YZJARFWVCIXVDT-DVORTUFPSA-N	C19H22N2O3	C1C[C@H]2C=C3[C@@H]4[C@@H]([C@H]2NC1)C5=CC6=C(C=C5CN4CC3O)OCO6	Lycorine-type amaryllidaceae alkaloids	183.9621154
Carinatine|C08523	302.1397583	-1	[M-H]-	TZJUAPRPYXCUDU-GLZXHMCRSA-N	C17H21NO4	COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)CO)O)O	Phenanthridines and derivatives	176.5285298
Carinatine|C08523	324.1217583	-1	[M+Na-2H]-	TZJUAPRPYXCUDU-GLZXHMCRSA-N	C17H21NO4	COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)CO)O)O	Phenanthridines and derivatives	176.2886912
Carinatine|C08523	348.1452583	-1	[M+HCOO]-	TZJUAPRPYXCUDU-GLZXHMCRSA-N	C17H21NO4	COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)CO)O)O	Phenanthridines and derivatives	176.1599922
Cavinine|C08524	346.1295876	-1	[M-H]-	GKZWOVRDMISXTE-VGYNPPCGSA-N	C18H21NO6	CO[C@@H]1C[C@@H]2[C@@]3([C@@H](CN2CC4=C(C5=C(C=C43)OCO5)OC)O)[C@@H]6[C@H]1O6	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	185.4035684
Cavinine|C08524	368.1115876	-1	[M+Na-2H]-	GKZWOVRDMISXTE-VGYNPPCGSA-N	C18H21NO6	CO[C@@H]1C[C@@H]2[C@@]3([C@@H](CN2CC4=C(C5=C(C=C43)OCO5)OC)O)[C@@H]6[C@H]1O6	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	184.9498981
Cavinine|C08524	392.1350876	-1	[M+HCOO]-	GKZWOVRDMISXTE-VGYNPPCGSA-N	C18H21NO6	CO[C@@H]1C[C@@H]2[C@@]3([C@@H](CN2CC4=C(C5=C(C=C43)OCO5)OC)O)[C@@H]6[C@H]1O6	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	184.5939138
Crinamine|C08525	300.1241082	-1	[M-H]-	YGPRSGKVLATIHT-SPOWBLRKSA-N	C17H19NO4	CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	176.3711113
Crinamine|C08525	322.1061082	-1	[M+Na-2H]-	YGPRSGKVLATIHT-SPOWBLRKSA-N	C17H19NO4	CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	175.8472552
Crinamine|C08525	346.1296082	-1	[M+HCOO]-	YGPRSGKVLATIHT-SPOWBLRKSA-N	C17H19NO4	CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	175.4054839
Galanthamine|C08526	286.1448437	-1	[M-H]-	ASUTZQLVASHGKV-JDFRZJQESA-N	C17H21NO3	CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O	Galanthamine-type amaryllidaceae alkaloids	174.335768
Galanthamine|C08526	308.1268437	-1	[M+Na-2H]-	ASUTZQLVASHGKV-JDFRZJQESA-N	C17H21NO3	CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O	Galanthamine-type amaryllidaceae alkaloids	174.0397847
Galanthamine|C08526	332.1503437	-1	[M+HCOO]-	ASUTZQLVASHGKV-JDFRZJQESA-N	C17H21NO3	CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O	Galanthamine-type amaryllidaceae alkaloids	173.8425725
Hippeastrine|C08528	314.1033728	-1	[M-H]-	DGQPIOQRPAGNGB-DANNLKNASA-N	C17H17NO5	CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O	Homolycorine-type amaryllidaceae alkaloids	178.1237392
Hippeastrine|C08528	336.0853728	-1	[M+Na-2H]-	DGQPIOQRPAGNGB-DANNLKNASA-N	C17H17NO5	CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O	Homolycorine-type amaryllidaceae alkaloids	177.4546278
Hippeastrine|C08528	360.1088728	-1	[M+HCOO]-	DGQPIOQRPAGNGB-DANNLKNASA-N	C17H17NO5	CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O	Homolycorine-type amaryllidaceae alkaloids	176.8555178
Kalbreclasine|C08529	468.1147254	-1	[M-H]-	SHDYPIISBMIEEN-IVALFBGTSA-N	C20H23NO12	C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	200.5072069
Kalbreclasine|C08529	490.0967254	-1	[M+Na-2H]-	SHDYPIISBMIEEN-IVALFBGTSA-N	C20H23NO12	C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	200.6626657
Kalbreclasine|C08529	514.1202254	-1	[M+HCOO]-	SHDYPIISBMIEEN-IVALFBGTSA-N	C20H23NO12	C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	200.9866285
Lycorenine|C08530	316.1554084	-1	[M-H]-	VHYYSQODIQWPDO-PILAGYSTSA-N	C18H23NO4	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)O)OC)OC	Homolycorine-type amaryllidaceae alkaloids	182.0016631
Lycorenine|C08530	338.1374084	-1	[M+Na-2H]-	VHYYSQODIQWPDO-PILAGYSTSA-N	C18H23NO4	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)O)OC)OC	Homolycorine-type amaryllidaceae alkaloids	181.8676425
Lycorenine|C08530	362.1609084	-1	[M+HCOO]-	VHYYSQODIQWPDO-PILAGYSTSA-N	C18H23NO4	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)O)OC)OC	Homolycorine-type amaryllidaceae alkaloids	181.8573174
Lycoricidine|C08531	290.0669872	-1	[M-H]-	YYDLFVZOIDOGSO-KKBFJBPOSA-N	C14H13NO6	C1OC2=C(O1)C=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O	Phenanthridines and derivatives	166.8469006
Lycoricidine|C08531	312.0489872	-1	[M+Na-2H]-	YYDLFVZOIDOGSO-KKBFJBPOSA-N	C14H13NO6	C1OC2=C(O1)C=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O	Phenanthridines and derivatives	166.1657541
Lycoricidine|C08531	336.0724872	-1	[M+HCOO]-	YYDLFVZOIDOGSO-KKBFJBPOSA-N	C14H13NO6	C1OC2=C(O1)C=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O	Phenanthridines and derivatives	165.5434546
Lycorine|C08532	286.1084582	-1	[M-H]-	XGVJWXAYKUHDOO-DANNLKNASA-N	C16H17NO4	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4	Lycorine-type amaryllidaceae alkaloids	172.3714338
Lycorine|C08532	308.0904582	-1	[M+Na-2H]-	XGVJWXAYKUHDOO-DANNLKNASA-N	C16H17NO4	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4	Lycorine-type amaryllidaceae alkaloids	171.6660466
Lycorine|C08532	332.1139582	-1	[M+HCOO]-	XGVJWXAYKUHDOO-DANNLKNASA-N	C16H17NO4	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4	Lycorine-type amaryllidaceae alkaloids	171.0217671
Narciclasine|C08533	306.0619019	-1	[M-H]-	LZAZURSABQIKGB-AEKGRLRDSA-N	C14H13NO7	C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O	Phenanthridines and derivatives	168.947813
Narciclasine|C08533	328.0439019	-1	[M+Na-2H]-	LZAZURSABQIKGB-AEKGRLRDSA-N	C14H13NO7	C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O	Phenanthridines and derivatives	168.2518231
Narciclasine|C08533	352.0674019	-1	[M+HCOO]-	LZAZURSABQIKGB-AEKGRLRDSA-N	C14H13NO7	C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O	Phenanthridines and derivatives	167.6163027
Narwedine|C08534	284.1291936	-1	[M-H]-	QENVUHCAYXAROT-YOEHRIQHSA-N	C17H19NO3	CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC	Galanthamine-type amaryllidaceae alkaloids	173.7350343
Narwedine|C08534	306.1111936	-1	[M+Na-2H]-	QENVUHCAYXAROT-YOEHRIQHSA-N	C17H19NO3	CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC	Galanthamine-type amaryllidaceae alkaloids	173.312339
Narwedine|C08534	330.1346936	-1	[M+HCOO]-	QENVUHCAYXAROT-YOEHRIQHSA-N	C17H19NO3	CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC	Galanthamine-type amaryllidaceae alkaloids	172.975311
Pancratistatin|C08535	324.0724666	-1	[M-H]-	VREZDOWOLGNDPW-ALTGWBOUSA-N	C14H15NO8	C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	172.3369076
Pancratistatin|C08535	346.0544666	-1	[M+Na-2H]-	VREZDOWOLGNDPW-ALTGWBOUSA-N	C14H15NO8	C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	171.652026
Pancratistatin|C08535	370.0779666	-1	[M+HCOO]-	VREZDOWOLGNDPW-ALTGWBOUSA-N	C14H15NO8	C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	171.0329142
Pretazettine|C08536	330.1346729	-1	[M-H]-	KLJOYDMUWKSYBP-YNBLHMCPSA-N	C18H21NO5	CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5	Tazettine-type amaryllidaceae alkaloids	182.4345126
Pretazettine|C08536	352.1166729	-1	[M+Na-2H]-	KLJOYDMUWKSYBP-YNBLHMCPSA-N	C18H21NO5	CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5	Tazettine-type amaryllidaceae alkaloids	182.0871594
Pretazettine|C08536	376.1401729	-1	[M+HCOO]-	KLJOYDMUWKSYBP-YNBLHMCPSA-N	C18H21NO5	CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5	Tazettine-type amaryllidaceae alkaloids	181.8443521
Amaranthin|C08537	725.1682771	-1	[M-H]-	ATSKDYKYMQVTGH-POBNKHOBSA-N	C30H34N2O19	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Betacyanins and derivatives	236.7188959
Amaranthin|C08537	747.1502771	-1	[M+Na-2H]-	ATSKDYKYMQVTGH-POBNKHOBSA-N	C30H34N2O19	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Betacyanins and derivatives	238.7960107
Amaranthin|C08537	771.1737771	-1	[M+HCOO]-	ATSKDYKYMQVTGH-POBNKHOBSA-N	C30H34N2O19	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Betacyanins and derivatives	241.2084238
Betalamic acid|C08538	210.0407725	-1	[M-H]-	YQDKULBMDMPFLH-FSRBREEPSA-N	C9H9NO5	C\1[C@H](NC(=C/C1=C/C=O)C(=O)O)C(=O)O	L-alpha-amino acids	141.4568953
Betalamic acid|C08538	232.0227725	-1	[M+Na-2H]-	YQDKULBMDMPFLH-FSRBREEPSA-N	C9H9NO5	C\1[C@H](NC(=C/C1=C/C=O)C(=O)O)C(=O)O	L-alpha-amino acids	141.814545
Betalamic acid|C08538	256.0462725	-1	[M+HCOO]-	YQDKULBMDMPFLH-FSRBREEPSA-N	C9H9NO5	C\1[C@H](NC(=C/C1=C/C=O)C(=O)O)C(=O)O	L-alpha-amino acids	142.2953746
Betanidin|C08539	387.0833656	-1	[M-H]-	XHJKHSXHWJCBLX-AAEUAGOBSA-N	C18H16N2O8	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O	Indolecarboxylic acids	184.6544319
Betanidin|C08539	409.0653656	-1	[M+Na-2H]-	XHJKHSXHWJCBLX-AAEUAGOBSA-N	C18H16N2O8	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O	Indolecarboxylic acids	184.2189815
Betanidin|C08539	433.0888656	-1	[M+HCOO]-	XHJKHSXHWJCBLX-AAEUAGOBSA-N	C18H16N2O8	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O	Indolecarboxylic acids	183.8840658
Betanin|C08540	549.1361891	-1	[M-H]-	DHHFDKNIEVKVKS-FMOSSLLZSA-N	C24H26N2O13	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Betacyanins and derivatives	212.6144357
Betanin|C08540	571.1181891	-1	[M+Na-2H]-	DHHFDKNIEVKVKS-FMOSSLLZSA-N	C24H26N2O13	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Betacyanins and derivatives	213.2616214
Betanin|C08540	595.1416891	-1	[M+HCOO]-	DHHFDKNIEVKVKS-FMOSSLLZSA-N	C24H26N2O13	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Betacyanins and derivatives	214.1263785
Bougainvillein-r-I|C08541	711.1890126	-1	[M-H]-	JFSHCYUNIKQIPE-XAZCMKEVSA-N	C30H36N2O18	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Betacyanins and derivatives	235.6887882
Bougainvillein-r-I|C08541	733.1710126	-1	[M+Na-2H]-	JFSHCYUNIKQIPE-XAZCMKEVSA-N	C30H36N2O18	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Betacyanins and derivatives	237.7373632
Bougainvillein-r-I|C08541	757.1945126	-1	[M+HCOO]-	JFSHCYUNIKQIPE-XAZCMKEVSA-N	C30H36N2O18	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Betacyanins and derivatives	240.1210854
Celosianin II|C08542	901.2156213	-1	[M-H]-	MPMOZJNSLITZSA-VSOFAJKKSA-N	C40H42N2O22	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C5C(=C4)C[C@H]([N+]5=C/C=C/6\C[C@H](NC(=C6)C(=O)O)C(=O)O)C(=O)[O-])O)CO)O)O)C(=O)O)O)O)O	Betacyanins and derivatives	263.3808706
Celosianin II|C08542	923.1976213	-1	[M+Na-2H]-	MPMOZJNSLITZSA-VSOFAJKKSA-N	C40H42N2O22	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C5C(=C4)C[C@H]([N+]5=C/C=C/6\C[C@H](NC(=C6)C(=O)O)C(=O)O)C(=O)[O-])O)CO)O)O)C(=O)O)O)O)O	Betacyanins and derivatives	267.6426761
Celosianin II|C08542	947.2211213	-1	[M+HCOO]-	MPMOZJNSLITZSA-VSOFAJKKSA-N	C40H42N2O22	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C5C(=C4)C[C@H]([N+]5=C/C=C/6\C[C@H](NC(=C6)C(=O)O)C(=O)O)C(=O)[O-])O)CO)O)O)C(=O)O)O)O)O	Betacyanins and derivatives	272.3618464
Dopaxanthin|C08543	389.0990157	-1	[M-H]-	HPGIHKRKXOXOJB-JXSWWZISSA-N	C18H18N2O8	C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)C(=O)O	Tyrosine and derivatives	185.5558713
Dopaxanthin|C08543	411.0810157	-1	[M+Na-2H]-	HPGIHKRKXOXOJB-JXSWWZISSA-N	C18H18N2O8	C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)C(=O)O	Tyrosine and derivatives	185.6933176
Dopaxanthin|C08543	435.1045157	-1	[M+HCOO]-	HPGIHKRKXOXOJB-JXSWWZISSA-N	C18H18N2O8	C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)C(=O)O	Tyrosine and derivatives	185.9850355
Gomphrenin-I|C08544	549.1361891	-1	[M-H]-	YUDKHXMQDKVDGU-FMOSSLLZSA-N	C24H26N2O13	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Phenolic glycosides	212.790863
Gomphrenin-I|C08544	571.1181891	-1	[M+Na-2H]-	YUDKHXMQDKVDGU-FMOSSLLZSA-N	C24H26N2O13	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Phenolic glycosides	213.3994156
Gomphrenin-I|C08544	595.1416891	-1	[M+HCOO]-	YUDKHXMQDKVDGU-FMOSSLLZSA-N	C24H26N2O13	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	Phenolic glycosides	214.2218697
Squamocin|C08545	621.473555	-1	[M-H]-	DAEFUOXKPZLQMM-AUDZWCKFSA-N	C37H66O7	CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O	Annonaceous acetogenins	241.5885838
Squamocin|C08545	643.455555	-1	[M+Na-2H]-	DAEFUOXKPZLQMM-AUDZWCKFSA-N	C37H66O7	CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O	Annonaceous acetogenins	246.3359789
Squamocin|C08545	667.479055	-1	[M+HCOO]-	DAEFUOXKPZLQMM-AUDZWCKFSA-N	C37H66O7	CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O	Annonaceous acetogenins	251.6547475
Tiglyl tiglate|C08546	167.1077299	-1	[M-H]-	QJXVZKLQKPUDPW-XVYDYJIPSA-N	C10H16O2	C/C=C(\C)/COC(=O)/C(=C/C)/C	Fatty acid esters	139.2175304
Tiglyl tiglate|C08546	189.0897299	-1	[M+Na-2H]-	QJXVZKLQKPUDPW-XVYDYJIPSA-N	C10H16O2	C/C=C(\C)/COC(=O)/C(=C/C)/C	Fatty acid esters	140.942697
Tiglyl tiglate|C08546	213.1132299	-1	[M+HCOO]-	QJXVZKLQKPUDPW-XVYDYJIPSA-N	C10H16O2	C/C=C(\C)/COC(=O)/C(=C/C)/C	Fatty acid esters	142.9046942
Gomphrenin-V|C08547	725.1835333	-1	[M-H]-	PZVSGHKONASTEC-WPUGSIMNSA-N	C34H34N2O16	COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H]([N+](=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)O)O)O)O	Phenolic glycosides	237.956938
Gomphrenin-V|C08547	747.1655333	-1	[M+Na-2H]-	PZVSGHKONASTEC-WPUGSIMNSA-N	C34H34N2O16	COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H]([N+](=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)O)O)O)O	Phenolic glycosides	241.1068453
Gomphrenin-V|C08547	771.1890333	-1	[M+HCOO]-	PZVSGHKONASTEC-WPUGSIMNSA-N	C34H34N2O16	COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H]([N+](=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)O)O)O)O	Phenolic glycosides	244.665938
Humilixanthin|C08548	325.1041011	-1	[M-H]-	QOCJNRPNBHJDDW-NCDNIOQDSA-N	C14H18N2O7	C1[C@@H](N=C(C=C1/C=C/N[C@@H](CCCO)C(=O)O)C(=O)O)C(=O)O	NA	173.0969439
Humilixanthin|C08548	347.0861011	-1	[M+Na-2H]-	QOCJNRPNBHJDDW-NCDNIOQDSA-N	C14H18N2O7	C1[C@@H](N=C(C=C1/C=C/N[C@@H](CCCO)C(=O)O)C(=O)O)C(=O)O	NA	173.1026919
Humilixanthin|C08548	371.1096011	-1	[M+HCOO]-	QOCJNRPNBHJDDW-NCDNIOQDSA-N	C14H18N2O7	C1[C@@H](N=C(C=C1/C=C/N[C@@H](CCCO)C(=O)O)C(=O)O)C(=O)O	NA	173.2377212
Indicaxanthin|C08549	307.0935364	-1	[M-H]-	RJIIQBYZGJSODH-QWRGUYRKSA-N	C14H16N2O6	C1C[C@H]([N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]	Proline and derivatives	168.0467141
Indicaxanthin|C08549	329.0755364	-1	[M+Na-2H]-	RJIIQBYZGJSODH-QWRGUYRKSA-N	C14H16N2O6	C1C[C@H]([N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]	Proline and derivatives	167.2520796
Indicaxanthin|C08549	353.0990364	-1	[M+HCOO]-	RJIIQBYZGJSODH-QWRGUYRKSA-N	C14H16N2O6	C1C[C@H]([N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]	Proline and derivatives	166.5083363
Iresinin I|C08550	869.2105359	-1	[M-H]-	GTTSBGCXUNBAOH-ZQHVOMFASA-N	C36H42N2O23	C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)C[C@H]([N+]3=C/C=C/4\C[C@H](NC(=C4)C(=O)O)C(=O)O)C(=O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O	Betacyanins and derivatives	266.8452401
Iresinin I|C08550	891.1925359	-1	[M+Na-2H]-	GTTSBGCXUNBAOH-ZQHVOMFASA-N	C36H42N2O23	C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)C[C@H]([N+]3=C/C=C/4\C[C@H](NC(=C4)C(=O)O)C(=O)O)C(=O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O	Betacyanins and derivatives	270.5587556
Iresinin I|C08550	915.2160359	-1	[M+HCOO]-	GTTSBGCXUNBAOH-ZQHVOMFASA-N	C36H42N2O23	C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)C[C@H]([N+]3=C/C=C/4\C[C@H](NC(=C4)C(=O)O)C(=O)O)C(=O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O	Betacyanins and derivatives	274.709894
Lampranthin II|C08552	725.1835333	-1	[M-H]-	BRMDRKOAVZEJCS-WPUGSIMNSA-N	C34H34N2O16	COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C(=C3)C[C@H]([N+]4=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C(=O)[O-])O)O)O)O)O	Betacyanins and derivatives	238.0452131
Lampranthin II|C08552	747.1655333	-1	[M+Na-2H]-	BRMDRKOAVZEJCS-WPUGSIMNSA-N	C34H34N2O16	COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C(=C3)C[C@H]([N+]4=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C(=O)[O-])O)O)O)O)O	Betacyanins and derivatives	241.2231321
Lampranthin II|C08552	771.1890333	-1	[M+HCOO]-	BRMDRKOAVZEJCS-WPUGSIMNSA-N	C34H34N2O16	COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C(=C3)C[C@H]([N+]4=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C(=O)[O-])O)O)O)O)O	Betacyanins and derivatives	244.8120315
PM-Toxin A|C08553	583.4215194	-1	[M-H]-	RFJUKGGHUDCGDN-QWWQXMGCSA-N	C33H60O8	CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)C)O)O)O)O	Fatty alcohols	238.6444473
PM-Toxin A|C08553	605.4035194	-1	[M+Na-2H]-	RFJUKGGHUDCGDN-QWWQXMGCSA-N	C33H60O8	CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)C)O)O)O)O	Fatty alcohols	243.4627467
PM-Toxin A|C08553	629.4270194	-1	[M+HCOO]-	RFJUKGGHUDCGDN-QWWQXMGCSA-N	C33H60O8	CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)C)O)O)O)O	Fatty alcohols	248.8753446
Miraxanthin-I|C08554	357.0761721	-1	[M-H]-	PGXCYTPRVAQFES-DUXPYHPUSA-N	C14H18N2O7S	CS(=O)CCC(C(=O)O)N/C=C/C1=CC(=NC(C1)C(=O)O)C(=O)O	NA	176.9968871
Miraxanthin-I|C08554	379.0581721	-1	[M+Na-2H]-	PGXCYTPRVAQFES-DUXPYHPUSA-N	C14H18N2O7S	CS(=O)CCC(C(=O)O)N/C=C/C1=CC(=NC(C1)C(=O)O)C(=O)O	NA	177.1583061
Miraxanthin-I|C08554	403.0816721	-1	[M+HCOO]-	PGXCYTPRVAQFES-DUXPYHPUSA-N	C14H18N2O7S	CS(=O)CCC(C(=O)O)N/C=C/C1=CC(=NC(C1)C(=O)O)C(=O)O	NA	177.4674227
Miraxanthin-II|C08555	325.0677155	-1	[M-H]-	OSKVCLRYEQLCLK-OWOJBTEDSA-N	C13H14N2O8	C1C(N=C(C=C1/C=C/NC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O	NA	169.505117
Miraxanthin-II|C08555	347.0497155	-1	[M+Na-2H]-	OSKVCLRYEQLCLK-OWOJBTEDSA-N	C13H14N2O8	C1C(N=C(C=C1/C=C/NC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O	NA	169.4031818
Miraxanthin-II|C08555	371.0732155	-1	[M+HCOO]-	OSKVCLRYEQLCLK-OWOJBTEDSA-N	C13H14N2O8	C1C(N=C(C=C1/C=C/NC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O	NA	169.4169637
Miraxanthin-III|C08556	329.1142718	-1	[M-H]-	WMBBIDQRFOUIDC-SOFGYWHQSA-N	C17H18N2O5	C1C(N=C(C=C1/C=C/NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O	NA	176.8855404
Miraxanthin-III|C08556	351.0962718	-1	[M+Na-2H]-	WMBBIDQRFOUIDC-SOFGYWHQSA-N	C17H18N2O5	C1C(N=C(C=C1/C=C/NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O	NA	176.8987949
Miraxanthin-III|C08556	375.1197718	-1	[M+HCOO]-	WMBBIDQRFOUIDC-SOFGYWHQSA-N	C17H18N2O5	C1C(N=C(C=C1/C=C/NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O	NA	177.0469387
Miraxanthin-V|C08557	345.1091864	-1	[M-H]-	OBOHVTYKFOAOLV-GQCTYLIASA-N	C17H18N2O6	C1C(N=C(C=C1/C=C/NCCC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O	Catecholamines and derivatives	178.9506861
Miraxanthin-V|C08557	367.0911864	-1	[M+Na-2H]-	OBOHVTYKFOAOLV-GQCTYLIASA-N	C17H18N2O6	C1C(N=C(C=C1/C=C/NCCC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O	Catecholamines and derivatives	178.9920933
Miraxanthin-V|C08557	391.1146864	-1	[M+HCOO]-	OBOHVTYKFOAOLV-GQCTYLIASA-N	C17H18N2O6	C1C(N=C(C=C1/C=C/NCCC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O	Catecholamines and derivatives	179.173233
Tuberonic acid glucoside|C08558	387.1660327	-1	[M-H]-	JFDNMLUPLXZXGV-RKAGECJXSA-N	C18H28O9	C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	190.0581197
Tuberonic acid glucoside|C08558	409.1480327	-1	[M+Na-2H]-	JFDNMLUPLXZXGV-RKAGECJXSA-N	C18H28O9	C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	190.5977273
Tuberonic acid glucoside|C08558	433.1715327	-1	[M+HCOO]-	JFDNMLUPLXZXGV-RKAGECJXSA-N	C18H28O9	C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	191.3381164
Musca-aurin-I|C08559	350.0629645	-1	[M-H]-	FMPYGTODIPYQRC-FJBMXLOBSA-N	C14H13N3O8	C1[C@H](N=C(C=C1/C=C/N[C@@H](C2=CC(=O)NO2)C(=O)O)C(=O)O)C(=O)O	NA	175.0972573
Musca-aurin-I|C08559	372.0449645	-1	[M+Na-2H]-	FMPYGTODIPYQRC-FJBMXLOBSA-N	C14H13N3O8	C1[C@H](N=C(C=C1/C=C/N[C@@H](C2=CC(=O)NO2)C(=O)O)C(=O)O)C(=O)O	NA	174.8285491
Musca-aurin-I|C08559	396.0684645	-1	[M+HCOO]-	FMPYGTODIPYQRC-FJBMXLOBSA-N	C14H13N3O8	C1[C@H](N=C(C=C1/C=C/N[C@@H](C2=CC(=O)NO2)C(=O)O)C(=O)O)C(=O)O	NA	174.6665045
Musca-aurin-II|C08560	419.0731948	-1	[M-H]-	KZMUIISHHQUEPN-INISDOFMSA-N	C18H16N2O10	C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC(=O)OC(=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O	NA	189.308124
Musca-aurin-II|C08560	441.0551948	-1	[M+Na-2H]-	KZMUIISHHQUEPN-INISDOFMSA-N	C18H16N2O10	C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC(=O)OC(=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O	NA	189.4420438
Musca-aurin-II|C08560	465.0786948	-1	[M+HCOO]-	KZMUIISHHQUEPN-INISDOFMSA-N	C18H16N2O10	C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC(=O)OC(=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O	NA	189.7321107
Tuliposide A|C08561	277.0928677	-1	[M-H]-	SQRUWMQAWMLKPR-DZEUPHNYSA-N	C11H18O8	C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Hexoses	160.8209714
Tuliposide A|C08561	299.0748677	-1	[M+Na-2H]-	SQRUWMQAWMLKPR-DZEUPHNYSA-N	C11H18O8	C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Hexoses	161.0629431
Tuliposide A|C08561	323.0983677	-1	[M+HCOO]-	SQRUWMQAWMLKPR-DZEUPHNYSA-N	C11H18O8	C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Hexoses	161.439784
Musca-aurin-VII|C08562	347.0996844	-1	[M-H]-	OROLDOQHKPWCGQ-INISDOFMSA-N	C15H16N4O6	C1[C@H](N=C(C=C1/C=C/[N+]2=CNC(=C2)C[C@@H](C(=O)[O-])N)C(=O)O)C(=O)O	Histidine and derivatives	177.272201
Musca-aurin-VII|C08562	369.0816844	-1	[M+Na-2H]-	OROLDOQHKPWCGQ-INISDOFMSA-N	C15H16N4O6	C1[C@H](N=C(C=C1/C=C/[N+]2=CNC(=C2)C[C@@H](C(=O)[O-])N)C(=O)O)C(=O)O	Histidine and derivatives	176.5768601
Musca-aurin-VII|C08562	393.1051844	-1	[M+HCOO]-	OROLDOQHKPWCGQ-INISDOFMSA-N	C15H16N4O6	C1[C@H](N=C(C=C1/C=C/[N+]2=CNC(=C2)C[C@@H](C(=O)[O-])N)C(=O)O)C(=O)O	Histidine and derivatives	175.9525202
Muscapurpurin|C08563	417.0575448	-1	[M-H]-	KAUZSNIDLZSFSR-QWRGUYRKSA-N	C18H14N2O10	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=C2C(=O)OC(=C3)C(=O)O)C(=O)[O-])C(=O)O)C(=O)O	Tetracarboxylic acids and derivatives	187.9577489
Muscapurpurin|C08563	439.0395448	-1	[M+Na-2H]-	KAUZSNIDLZSFSR-QWRGUYRKSA-N	C18H14N2O10	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=C2C(=O)OC(=C3)C(=O)O)C(=O)[O-])C(=O)O)C(=O)O	Tetracarboxylic acids and derivatives	187.5213423
Muscapurpurin|C08563	463.0630448	-1	[M+HCOO]-	KAUZSNIDLZSFSR-QWRGUYRKSA-N	C18H14N2O10	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=C2C(=O)OC(=C3)C(=O)O)C(=O)[O-])C(=O)O)C(=O)O	Tetracarboxylic acids and derivatives	187.1891121
Portulacaxanthin I|C08564	323.088451	-1	[M-H]-	GVARXLMKUDMZFN-MIMYLULJSA-N	C14H16N2O7	C1[C@H](C[N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)[C@@H]1C(=O)[O-])O	Proline and derivatives	169.8075463
Portulacaxanthin I|C08564	345.070451	-1	[M+Na-2H]-	GVARXLMKUDMZFN-MIMYLULJSA-N	C14H16N2O7	C1[C@H](C[N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)[C@@H]1C(=O)[O-])O	Proline and derivatives	168.9313578
Portulacaxanthin I|C08564	369.093951	-1	[M+HCOO]-	GVARXLMKUDMZFN-MIMYLULJSA-N	C14H16N2O7	C1[C@H](C[N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)[C@@H]1C(=O)[O-])O	Proline and derivatives	168.1017105
Portulacaxanthin II|C08565	373.1041011	-1	[M-H]-	XZCZKQZHJKYDQW-RFMXEPQUSA-N	C18H18N2O7	C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)C(=O)O)C(=O)O	Tyrosine and derivatives	183.3972044
Portulacaxanthin II|C08565	395.0861011	-1	[M+Na-2H]-	XZCZKQZHJKYDQW-RFMXEPQUSA-N	C18H18N2O7	C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)C(=O)O)C(=O)O	Tyrosine and derivatives	183.4910064
Portulacaxanthin II|C08565	419.1096011	-1	[M+HCOO]-	XZCZKQZHJKYDQW-RFMXEPQUSA-N	C18H18N2O7	C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)C(=O)O)C(=O)O	Tyrosine and derivatives	183.7333025
Portulacaxanthin III|C08566	267.0622362	-1	[M-H]-	VJIMPUXYHCVBGR-CMLYIYFCSA-N	C11H12N2O6	C1[C@H](N=C(C=C1/C=C/NCC(=O)O)C(=O)O)C(=O)O	NA	157.2176862
Portulacaxanthin III|C08566	289.0442362	-1	[M+Na-2H]-	VJIMPUXYHCVBGR-CMLYIYFCSA-N	C11H12N2O6	C1[C@H](N=C(C=C1/C=C/NCC(=O)O)C(=O)O)C(=O)O	NA	157.2126173
Portulacaxanthin III|C08566	313.0677362	-1	[M+HCOO]-	VJIMPUXYHCVBGR-CMLYIYFCSA-N	C11H12N2O6	C1[C@H](N=C(C=C1/C=C/NCC(=O)O)C(=O)O)C(=O)O	NA	157.3175621
Prebetanin|C08567	629.093004	-1	[M-H]-	OZXPZOHWSFDUDY-RYGANQNKSA-N	C24H26N2O16S	C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O	Betacyanins and derivatives	221.1804953
Prebetanin|C08567	651.075004	-1	[M+Na-2H]-	OZXPZOHWSFDUDY-RYGANQNKSA-N	C24H26N2O16S	C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O	Betacyanins and derivatives	222.4787346
Prebetanin|C08567	675.098504	-1	[M+HCOO]-	OZXPZOHWSFDUDY-RYGANQNKSA-N	C24H26N2O16S	C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O	Betacyanins and derivatives	224.04891
Vulgaxanthin-I|C08568	338.09935	-1	[M-H]-	AVPNZDGHYJHSHV-PVXSWLFQSA-N	C14H17N3O7	C1[C@H](N=C(C=C1/C=C/N[C@@H](CCC(=O)N)C(=O)O)C(=O)O)C(=O)O	NA	174.9343298
Vulgaxanthin-I|C08568	360.08135	-1	[M+Na-2H]-	AVPNZDGHYJHSHV-PVXSWLFQSA-N	C14H17N3O7	C1[C@H](N=C(C=C1/C=C/N[C@@H](CCC(=O)N)C(=O)O)C(=O)O)C(=O)O	NA	174.9053332
Vulgaxanthin-I|C08568	384.10485	-1	[M+HCOO]-	AVPNZDGHYJHSHV-PVXSWLFQSA-N	C14H17N3O7	C1[C@H](N=C(C=C1/C=C/N[C@@H](CCC(=O)N)C(=O)O)C(=O)O)C(=O)O	NA	175.0042533
Vulgaxanthin-II|C08569	339.0833656	-1	[M-H]-	HWOAHVAPMFFSAN-PVXSWLFQSA-N	C14H16N2O8	C1[C@H](N=C(C=C1/C=C/N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	NA	174.0323628
Vulgaxanthin-II|C08569	361.0653656	-1	[M+Na-2H]-	HWOAHVAPMFFSAN-PVXSWLFQSA-N	C14H16N2O8	C1[C@H](N=C(C=C1/C=C/N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	NA	174.0055202
Vulgaxanthin-II|C08569	385.0888656	-1	[M+HCOO]-	HWOAHVAPMFFSAN-PVXSWLFQSA-N	C14H16N2O8	C1[C@H](N=C(C=C1/C=C/N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	NA	174.106226
Tuliposide B|C08570	293.0877823	-1	[M-H]-	KVRQQFBSAHPTAB-FUYPYFFWSA-N	C11H18O9	C=C(C(CO)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Hexoses	163.3245549
Tuliposide B|C08570	315.0697823	-1	[M+Na-2H]-	KVRQQFBSAHPTAB-FUYPYFFWSA-N	C11H18O9	C=C(C(CO)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Hexoses	163.3942539
Tuliposide B|C08570	339.0932823	-1	[M+HCOO]-	KVRQQFBSAHPTAB-FUYPYFFWSA-N	C11H18O9	C=C(C(CO)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Hexoses	163.5859147
gamma-Undecalactone|C08571	183.13903	-1	[M-H]-	PHXATPHONSXBIL-JTQLQIEISA-N	C11H20O2	CCCCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	149.4189609
gamma-Undecalactone|C08571	205.12103	-1	[M+Na-2H]-	PHXATPHONSXBIL-JTQLQIEISA-N	C11H20O2	CCCCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	150.4638437
gamma-Undecalactone|C08571	229.14453	-1	[M+HCOO]-	PHXATPHONSXBIL-JTQLQIEISA-N	C11H20O2	CCCCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	151.7108674
Uvaricin|C08572	647.4892051	-1	[M-H]-	JQOYPOSGHDJFLI-AVNCTIOFSA-N	C39H68O7	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)OC(=O)C	Annonaceous acetogenins	245.6918519
Uvaricin|C08572	669.4712051	-1	[M+Na-2H]-	JQOYPOSGHDJFLI-AVNCTIOFSA-N	C39H68O7	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)OC(=O)C	Annonaceous acetogenins	251.0520478
Uvaricin|C08572	693.4947051	-1	[M+HCOO]-	JQOYPOSGHDJFLI-AVNCTIOFSA-N	C39H68O7	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)OC(=O)C	Annonaceous acetogenins	257.0294179
Abyssinone VI|C08573	391.1914596	-1	[M-H]-	PEKZTKWPHQWTIM-KPKJPENVSA-N	C25H28O4	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2)O)O)C	2'-Hydroxychalcones	196.1139311
Abyssinone VI|C08573	413.1734596	-1	[M+Na-2H]-	PEKZTKWPHQWTIM-KPKJPENVSA-N	C25H28O4	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2)O)O)C	2'-Hydroxychalcones	196.0861863
Abyssinone VI|C08573	437.1969596	-1	[M+HCOO]-	PEKZTKWPHQWTIM-KPKJPENVSA-N	C25H28O4	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2)O)O)C	2'-Hydroxychalcones	196.222968
Apigeninidin|C08574	254.0584339	-1	[M-H]-	ZKMZBAABQFUXFE-UHFFFAOYSA-O	C15H11O4	C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O	7-hydroxyflavonoids	159.1202022
Apigeninidin|C08574	276.0404339	-1	[M+Na-2H]-	ZKMZBAABQFUXFE-UHFFFAOYSA-O	C15H11O4	C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O	7-hydroxyflavonoids	158.3617287
Apigeninidin|C08574	300.0639339	-1	[M+HCOO]-	ZKMZBAABQFUXFE-UHFFFAOYSA-O	C15H11O4	C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O	7-hydroxyflavonoids	157.6543193
Aurantinidin|C08575	286.0482632	-1	[M-H]-	VGONRPRFJVEJKB-UHFFFAOYSA-O	C15H11O6	C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O	7-hydroxyflavonoids	165.3966354
Aurantinidin|C08575	308.0302632	-1	[M+Na-2H]-	VGONRPRFJVEJKB-UHFFFAOYSA-O	C15H11O6	C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O	7-hydroxyflavonoids	164.7173996
Aurantinidin|C08575	332.0537632	-1	[M+HCOO]-	VGONRPRFJVEJKB-UHFFFAOYSA-O	C15H11O6	C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O	7-hydroxyflavonoids	164.104267
Aureusidin|C08576	285.0404381	-1	[M-H]-	WBEFUVAYFSOUEA-PQMHYQBVSA-N	C15H10O6	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Aurone flavonoids	164.3721707
Aureusidin|C08576	307.0224381	-1	[M+Na-2H]-	WBEFUVAYFSOUEA-PQMHYQBVSA-N	C15H10O6	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Aurone flavonoids	163.7272008
Aureusidin|C08576	331.0459381	-1	[M+HCOO]-	WBEFUVAYFSOUEA-PQMHYQBVSA-N	C15H10O6	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Aurone flavonoids	163.1505739
Bracteatin|C08577	301.0353527	-1	[M-H]-	ACAAVKGSTVOIQB-BASWHVEKSA-N	C15H10O7	C1=C(C=C(C(=C1O)O)O)/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O	Aurone flavonoids	166.8230643
Bracteatin|C08577	323.0173527	-1	[M+Na-2H]-	ACAAVKGSTVOIQB-BASWHVEKSA-N	C15H10O7	C1=C(C=C(C(=C1O)O)O)/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O	Aurone flavonoids	166.2040286
Bracteatin|C08577	347.0408527	-1	[M+HCOO]-	ACAAVKGSTVOIQB-BASWHVEKSA-N	C15H10O7	C1=C(C=C(C(=C1O)O)O)/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O	Aurone flavonoids	165.658758
Butein|C08578	271.0611736	-1	[M-H]-	AYMYWHCQALZEGT-ORCRQEGFSA-N	C15H12O5	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O	2'-Hydroxychalcones	161.6604035
Butein|C08578	293.0431736	-1	[M+Na-2H]-	AYMYWHCQALZEGT-ORCRQEGFSA-N	C15H12O5	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O	2'-Hydroxychalcones	161.2907597
Butein|C08578	317.0666736	-1	[M+HCOO]-	AYMYWHCQALZEGT-ORCRQEGFSA-N	C15H12O5	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O	2'-Hydroxychalcones	161.0132859
Antheraxanthin|C08579	583.4156461	-1	[M-H]-	OFNSUWBAQRCHAV-OYQUVCAXSA-N	C40H56O3	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C	Xanthophylls	235.1280773
Antheraxanthin|C08579	605.3976461	-1	[M+Na-2H]-	OFNSUWBAQRCHAV-OYQUVCAXSA-N	C40H56O3	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C	Xanthophylls	239.2715911
Antheraxanthin|C08579	629.4211461	-1	[M+HCOO]-	OFNSUWBAQRCHAV-OYQUVCAXSA-N	C40H56O3	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C	Xanthophylls	243.9610336
Astaxanthin|C08580	595.3792606	-1	[M-H]-	MQZIGYBFDRPAKN-UWFIBFSHSA-N	C40H52O4	CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C	Xanthophylls	235.4564999
Astaxanthin|C08580	617.3612606	-1	[M+Na-2H]-	MQZIGYBFDRPAKN-UWFIBFSHSA-N	C40H52O4	CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C	Xanthophylls	239.6115517
Astaxanthin|C08580	641.3847606	-1	[M+HCOO]-	MQZIGYBFDRPAKN-UWFIBFSHSA-N	C40H52O4	CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C	Xanthophylls	244.3120496
Azafrin|C08581	425.26971	-1	[M-H]-	NYWCITDWPAZNBU-DYISAODMSA-N	C27H38O4	C/C(=C\C=C\C=C(/C)\C=C\C(=O)O)/C=C/C=C(\C)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O)O	Sesterterpenoids	209.0758952
Azafrin|C08581	447.25171	-1	[M+Na-2H]-	NYWCITDWPAZNBU-DYISAODMSA-N	C27H38O4	C/C(=C\C=C\C=C(/C)\C=C\C(=O)O)/C=C/C=C(\C)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O)O	Sesterterpenoids	211.2566022
Azafrin|C08581	471.27521	-1	[M+HCOO]-	NYWCITDWPAZNBU-DYISAODMSA-N	C27H38O4	C/C(=C\C=C\C=C(/C)\C=C\C(=O)O)/C=C/C=C(\C)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O)O	Sesterterpenoids	213.8153186
Bixin|C08582	393.2071097	-1	[M-H]-	RAFGELQLHMBRHD-SLEZCNMESA-N	C25H30O4	C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O	Acyclic diterpenoids	190.6330855
Bixin|C08582	415.1891097	-1	[M+Na-2H]-	RAFGELQLHMBRHD-SLEZCNMESA-N	C25H30O4	C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O	Acyclic diterpenoids	192.0442048
Bixin|C08582	439.2126097	-1	[M+HCOO]-	RAFGELQLHMBRHD-SLEZCNMESA-N	C25H30O4	C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O	Acyclic diterpenoids	193.7638743
Canthaxanthin|C08583	563.3894313	-1	[M-H]-	FDSDTBUPSURDBL-DKLMTRRASA-N	C40H52O2	CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C	Xanthophylls	225.1464627
Canthaxanthin|C08583	585.3714313	-1	[M+Na-2H]-	FDSDTBUPSURDBL-DKLMTRRASA-N	C40H52O2	CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C	Xanthophylls	228.3320349
Canthaxanthin|C08583	609.3949313	-1	[M+HCOO]-	FDSDTBUPSURDBL-DKLMTRRASA-N	C40H52O2	CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C	Xanthophylls	231.9853603
Capsanthin|C08584	583.4156461	-1	[M-H]-	VYIRVAXUEZSDNC-RDJLEWNRSA-N	C40H56O3	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C	Xanthophylls	236.0715676
Capsanthin|C08584	605.3976461	-1	[M+Na-2H]-	VYIRVAXUEZSDNC-RDJLEWNRSA-N	C40H56O3	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C	Xanthophylls	240.3007688
Capsanthin|C08584	629.4211461	-1	[M+HCOO]-	VYIRVAXUEZSDNC-RDJLEWNRSA-N	C40H56O3	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C	Xanthophylls	245.0834871
Capsorubin|C08585	599.4105607	-1	[M-H]-	GVOIABOMXKDDGU-YUURSNASSA-N	C40H56O4	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]2(C(C[C@@H](C2)O)(C)C)C)\C	Triterpenoids	241.1649685
Capsorubin|C08585	621.3925607	-1	[M+Na-2H]-	GVOIABOMXKDDGU-YUURSNASSA-N	C40H56O4	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]2(C(C[C@@H](C2)O)(C)C)C)\C	Triterpenoids	245.8841516
Capsorubin|C08585	645.4160607	-1	[M+HCOO]-	GVOIABOMXKDDGU-YUURSNASSA-N	C40H56O4	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]2(C(C[C@@H](C2)O)(C)C)C)\C	Triterpenoids	251.1951857
delta-Carotene|C08586	535.4309022	-1	[M-H]-	WGIYGODPCLMGQH-GOXCNPTKSA-N	C40H56	CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C	Carotenes	223.7392278
delta-Carotene|C08586	557.4129022	-1	[M+Na-2H]-	WGIYGODPCLMGQH-GOXCNPTKSA-N	C40H56	CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C	Carotenes	225.8711438
delta-Carotene|C08586	581.4364022	-1	[M+HCOO]-	WGIYGODPCLMGQH-GOXCNPTKSA-N	C40H56	CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C	Carotenes	228.3704432
beta-Carotene 5,6-epoxide|C08587	551.4258169	-1	[M-H]-	RVCRIPILOFSMFG-WWSVUWEKSA-N	C40H56O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C	Xanthophylls	228.5215914
beta-Carotene 5,6-epoxide|C08587	573.4078169	-1	[M+Na-2H]-	RVCRIPILOFSMFG-WWSVUWEKSA-N	C40H56O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C	Xanthophylls	232.1443811
beta-Carotene 5,6-epoxide|C08587	597.4313169	-1	[M+HCOO]-	RVCRIPILOFSMFG-WWSVUWEKSA-N	C40H56O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C	Xanthophylls	236.2737624
Crocetin|C08588	327.1601594	-1	[M-H]-	PANKHBYNKQNAHN-MQQNZMFNSA-N	C20H24O4	C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C	Acyclic diterpenoids	177.453913
Crocetin|C08588	349.1421594	-1	[M+Na-2H]-	PANKHBYNKQNAHN-MQQNZMFNSA-N	C20H24O4	C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C	Acyclic diterpenoids	178.0949942
Crocetin|C08588	373.1656594	-1	[M+HCOO]-	PANKHBYNKQNAHN-MQQNZMFNSA-N	C20H24O4	C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C	Acyclic diterpenoids	178.9544103
Crocin|C08589	975.3714534	-1	[M-H]-	SEBIKDIMAPSUBY-RTJKDTQDSA-N	C44H64O24	C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C	Diterpenoids	308.6278
Crocin|C08589	997.3534534	-1	[M+Na-2H]-	SEBIKDIMAPSUBY-RTJKDTQDSA-N	C44H64O24	C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C	Diterpenoids	315.1326001
Crocin|C08589	1021.376953	-1	[M+HCOO]-	SEBIKDIMAPSUBY-RTJKDTQDSA-N	C44H64O24	C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C	Diterpenoids	322.2294467
Zeinoxanthin|C08590	551.4258169	-1	[M-H]-	NBZANZVJRKXVBH-NHWXEJKLSA-N	C40H56O	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C	Xanthophylls	226.9164072
Zeinoxanthin|C08590	573.4078169	-1	[M+Na-2H]-	NBZANZVJRKXVBH-NHWXEJKLSA-N	C40H56O	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C	Xanthophylls	229.9165079
Zeinoxanthin|C08590	597.4313169	-1	[M+HCOO]-	NBZANZVJRKXVBH-NHWXEJKLSA-N	C40H56O	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C	Xanthophylls	233.3681797
beta-Cryptoxanthin|C08591	551.4258169	-1	[M-H]-	DMASLKHVQRHNES-FKKUPVFPSA-N	C40H56O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C	Xanthophylls	227.9920472
beta-Cryptoxanthin|C08591	573.4078169	-1	[M+Na-2H]-	DMASLKHVQRHNES-FKKUPVFPSA-N	C40H56O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C	Xanthophylls	231.3931096
beta-Cryptoxanthin|C08591	597.4313169	-1	[M+HCOO]-	DMASLKHVQRHNES-FKKUPVFPSA-N	C40H56O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C	Xanthophylls	235.2811743
Echinenone|C08592	549.4101668	-1	[M-H]-	QXNWZXMBUKUYMD-QQGJMDNJSA-N	C40H54O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C	Xanthophylls	225.0680688
Echinenone|C08592	571.3921668	-1	[M+Na-2H]-	QXNWZXMBUKUYMD-QQGJMDNJSA-N	C40H54O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C	Xanthophylls	228.2241659
Echinenone|C08592	595.4156668	-1	[M+HCOO]-	QXNWZXMBUKUYMD-QQGJMDNJSA-N	C40H54O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C	Xanthophylls	231.8466977
Eschscholtzxanthin|C08593	565.4050814	-1	[M-H]-	DHHWDJUUTBWANN-WUEUEEBUSA-N	C40H54O2	CC\1=C[C@H](CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(C[C@@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O	Xanthophylls	228.0547844
Eschscholtzxanthin|C08593	587.3870814	-1	[M+Na-2H]-	DHHWDJUUTBWANN-WUEUEEBUSA-N	C40H54O2	CC\1=C[C@H](CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(C[C@@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O	Xanthophylls	231.4119275
Eschscholtzxanthin|C08593	611.4105814	-1	[M+HCOO]-	DHHWDJUUTBWANN-WUEUEEBUSA-N	C40H54O2	CC\1=C[C@H](CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(C[C@@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O	Xanthophylls	235.2503843
Flavoxanthin|C08594	583.4156461	-1	[M-H]-	JRHJXXLCNATYLS-NGZWBNMCSA-N	C40H56O3	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O	Xanthophylls	235.1467625
Flavoxanthin|C08594	605.3976461	-1	[M+Na-2H]-	JRHJXXLCNATYLS-NGZWBNMCSA-N	C40H56O3	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O	Xanthophylls	239.1850992
Flavoxanthin|C08594	629.4211461	-1	[M+HCOO]-	JRHJXXLCNATYLS-NGZWBNMCSA-N	C40H56O3	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O	Xanthophylls	243.7610973
Capensinidin|C08595	344.090128	-1	[M-H]-	GYLVPQXQQPMCKK-UHFFFAOYSA-O	C18H17O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O	5-O-methylated flavonoids	183.1937564
Capensinidin|C08595	366.072128	-1	[M+Na-2H]-	GYLVPQXQQPMCKK-UHFFFAOYSA-O	C18H17O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O	5-O-methylated flavonoids	182.8939623
Capensinidin|C08595	390.095628	-1	[M+HCOO]-	GYLVPQXQQPMCKK-UHFFFAOYSA-O	C18H17O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O	5-O-methylated flavonoids	182.7100622
Fucoxanthin|C08596	657.41604	-1	[M-H]-	SJWWTRQNNRNTPU-ABBNZJFMSA-N	C42H58O6	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O	Xanthophylls	251.6206303
Fucoxanthin|C08596	679.39804	-1	[M+Na-2H]-	SJWWTRQNNRNTPU-ABBNZJFMSA-N	C42H58O6	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O	Xanthophylls	256.976942
Fucoxanthin|C08596	703.42154	-1	[M+HCOO]-	SJWWTRQNNRNTPU-ABBNZJFMSA-N	C42H58O6	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O	Xanthophylls	262.9636163
Helenien|C08597	1043.880063	-1	[M-H]-	YHGJHDJZIOYZIR-URPSFYETSA-N	C72H116O4	CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C	Xanthophylls	311.3964408
Helenien|C08597	1065.862063	-1	[M+Na-2H]-	YHGJHDJZIOYZIR-URPSFYETSA-N	C72H116O4	CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C	Xanthophylls	317.0835586
Helenien|C08597	1089.885563	-1	[M+HCOO]-	YHGJHDJZIOYZIR-URPSFYETSA-N	C72H116O4	CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C	Xanthophylls	323.1765409
Carthamone|C08598	447.0932616	-1	[M-H]-	YQNGUUQYDSHYMO-MVAXXSNXSA-N	C21H20O11	C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=O)C(=O)C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	NA	199.1394844
Carthamone|C08598	469.0752616	-1	[M+Na-2H]-	YQNGUUQYDSHYMO-MVAXXSNXSA-N	C21H20O11	C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=O)C(=O)C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	NA	199.6225712
Carthamone|C08598	493.0987616	-1	[M+HCOO]-	YQNGUUQYDSHYMO-MVAXXSNXSA-N	C21H20O11	C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=O)C(=O)C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	NA	200.3078062
Lactucaxanthin|C08599	567.4207315	-1	[M-H]-	BIPAHAFBQLWRMC-SUOWZELTSA-N	C40H56O2	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@H]2C(C[C@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O	Xanthophylls	230.7996448
Lactucaxanthin|C08599	589.4027315	-1	[M+Na-2H]-	BIPAHAFBQLWRMC-SUOWZELTSA-N	C40H56O2	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@H]2C(C[C@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O	Xanthophylls	234.3095973
Lactucaxanthin|C08599	613.4262315	-1	[M+HCOO]-	BIPAHAFBQLWRMC-SUOWZELTSA-N	C40H56O2	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@H]2C(C[C@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O	Xanthophylls	238.3136336
Silandrin|C08600	465.1190825	-1	[M-H]-	CRPGUMMYQABYES-DNVKUUNQSA-N	C25H22O9	COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O	Flavonolignans	207.1247767
Silandrin|C08600	487.1010825	-1	[M+Na-2H]-	CRPGUMMYQABYES-DNVKUUNQSA-N	C25H22O9	COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O	Flavonolignans	207.4043025
Silandrin|C08600	511.1245825	-1	[M+HCOO]-	CRPGUMMYQABYES-DNVKUUNQSA-N	C25H22O9	COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O	Flavonolignans	207.8724121
Lutein|C08601	567.4207315	-1	[M-H]-	KBPHJBAIARWVSC-RGZFRNHPSA-N	C40H56O2	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C	Xanthophylls	230.9870708
Lutein|C08601	589.4027315	-1	[M+Na-2H]-	KBPHJBAIARWVSC-RGZFRNHPSA-N	C40H56O2	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C	Xanthophylls	234.5782495
Lutein|C08601	613.4262315	-1	[M+HCOO]-	KBPHJBAIARWVSC-RGZFRNHPSA-N	C40H56O2	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C	Xanthophylls	238.6705548
Lutein 5,6-epoxide|C08602	583.4156461	-1	[M-H]-	DYUUPIKEWLHQGQ-FJOIUHRLSA-N	C40H56O3	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O	Xanthophylls	234.8643472
Lutein 5,6-epoxide|C08602	605.3976461	-1	[M+Na-2H]-	DYUUPIKEWLHQGQ-FJOIUHRLSA-N	C40H56O3	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O	Xanthophylls	238.9381104
Lutein 5,6-epoxide|C08602	629.4211461	-1	[M+HCOO]-	DYUUPIKEWLHQGQ-FJOIUHRLSA-N	C40H56O3	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O	Xanthophylls	243.5519488
Lycoxanthin|C08603	551.4258169	-1	[M-H]-	IFTRFNLCKUZSNG-SFEKFZNLSA-N	C40H56O	CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CO)/C)/C)/C)C	Xanthophylls	223.4119393
Lycoxanthin|C08603	573.4078169	-1	[M+Na-2H]-	IFTRFNLCKUZSNG-SFEKFZNLSA-N	C40H56O	CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CO)/C)/C)/C)C	Xanthophylls	226.1773928
Lycoxanthin|C08603	597.4313169	-1	[M+HCOO]-	IFTRFNLCKUZSNG-SFEKFZNLSA-N	C40H56O	CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CO)/C)/C)/C)C	Xanthophylls	229.3591938
Chrysanthemin|C08604	448.1010867	-1	[M-H]-	RKWHWFONKJEUEF-GQUPQBGVSA-O	C21H21O11	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Anthocyanidin-3-O-glycosides	200.6033707
Chrysanthemin|C08604	470.0830867	-1	[M+Na-2H]-	RKWHWFONKJEUEF-GQUPQBGVSA-O	C21H21O11	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Anthocyanidin-3-O-glycosides	200.9671897
Chrysanthemin|C08604	494.1065867	-1	[M+HCOO]-	RKWHWFONKJEUEF-GQUPQBGVSA-O	C21H21O11	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Anthocyanidin-3-O-glycosides	201.5207402
Citroxanthin|C08605	551.4258169	-1	[M-H]-	GFPJSSAOISEBQL-FZKBJVJCSA-N	C40H56O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C	Xanthophylls	228.9141787
Citroxanthin|C08605	573.4078169	-1	[M+Na-2H]-	GFPJSSAOISEBQL-FZKBJVJCSA-N	C40H56O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C	Xanthophylls	232.4998797
Citroxanthin|C08605	597.4313169	-1	[M+HCOO]-	GFPJSSAOISEBQL-FZKBJVJCSA-N	C40H56O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C	Xanthophylls	236.5893999
Neoxanthin|C08606	599.4105607	-1	[M-H]-	PGYAYSRVSAJXTE-CLONMANBSA-N	C40H56O4	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C	Xanthophylls	240.2500734
Neoxanthin|C08606	621.3925607	-1	[M+Na-2H]-	PGYAYSRVSAJXTE-CLONMANBSA-N	C40H56O4	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C	Xanthophylls	244.8511948
Neoxanthin|C08606	645.4160607	-1	[M+HCOO]-	PGYAYSRVSAJXTE-CLONMANBSA-N	C40H56O4	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C	Xanthophylls	250.0340001
Neurosporaxanthin|C08607	497.3424811	-1	[M-H]-	UGJYMKZYSUMAKJ-ZGMBEONKSA-N	C35H46O2	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C	Sesquaterpenoids	212.3370759
Neurosporaxanthin|C08607	519.3244811	-1	[M+Na-2H]-	UGJYMKZYSUMAKJ-ZGMBEONKSA-N	C35H46O2	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C	Sesquaterpenoids	214.8937273
Neurosporaxanthin|C08607	543.3479811	-1	[M+HCOO]-	UGJYMKZYSUMAKJ-ZGMBEONKSA-N	C35H46O2	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C	Sesquaterpenoids	217.8693461
Norbixin|C08608	379.1914596	-1	[M-H]-	ZVKOASAVGLETCT-UOGKPENDSA-N	C24H28O4	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\C	Acyclic diterpenoids	186.6206559
Norbixin|C08608	401.1734596	-1	[M+Na-2H]-	ZVKOASAVGLETCT-UOGKPENDSA-N	C24H28O4	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\C	Acyclic diterpenoids	187.8433743
Norbixin|C08608	425.1969596	-1	[M+HCOO]-	ZVKOASAVGLETCT-UOGKPENDSA-N	C24H28O4	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\C	Acyclic diterpenoids	189.3551423
Physalien|C08609	1043.880063	-1	[M-H]-	XACHQDDXHDTRLX-XLVVAOPESA-N	C72H116O4	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C	Xanthophylls	311.0585019
Physalien|C08609	1065.862063	-1	[M+Na-2H]-	XACHQDDXHDTRLX-XLVVAOPESA-N	C72H116O4	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C	Xanthophylls	316.7467622
Physalien|C08609	1089.885563	-1	[M+HCOO]-	XACHQDDXHDTRLX-XLVVAOPESA-N	C72H116O4	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C	Xanthophylls	322.8407219
Rhodoxanthin|C08610	561.3737812	-1	[M-H]-	VWXMLZQUDPCJPL-ZDHAIZATSA-N	C40H50O2	CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C	Xanthophylls	221.283268
Rhodoxanthin|C08610	583.3557812	-1	[M+Na-2H]-	VWXMLZQUDPCJPL-ZDHAIZATSA-N	C40H50O2	CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C	Xanthophylls	224.2864735
Rhodoxanthin|C08610	607.3792812	-1	[M+HCOO]-	VWXMLZQUDPCJPL-ZDHAIZATSA-N	C40H50O2	CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C	Xanthophylls	227.7409709
Rubixanthin|C08611	551.4258169	-1	[M-H]-	ABTRFGSPYXCGMR-AXXBKCDFSA-N	C40H56O	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C	Xanthophylls	223.5823311
Rubixanthin|C08611	573.4078169	-1	[M+Na-2H]-	ABTRFGSPYXCGMR-AXXBKCDFSA-N	C40H56O	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C	Xanthophylls	226.4681295
Rubixanthin|C08611	597.4313169	-1	[M+HCOO]-	ABTRFGSPYXCGMR-AXXBKCDFSA-N	C40H56O	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C	Xanthophylls	229.7895607
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)|C08612	742.196169	-1	[M-H]-	RAHCBDLMLRVOBZ-KMLVFDMGSA-O	C32H39O20	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	247.6011007
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)|C08612	764.178169	-1	[M+Na-2H]-	RAHCBDLMLRVOBZ-KMLVFDMGSA-O	C32H39O20	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	251.0451042
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)|C08612	788.201669	-1	[M+HCOO]-	RAHCBDLMLRVOBZ-KMLVFDMGSA-O	C32H39O20	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	254.9316798
Torulene|C08613	533.4152522	-1	[M-H]-	AIBOHNYYKWYQMM-MXBSLTGDSA-N	C40H54	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C	Carotenes	218.7074462
Torulene|C08613	555.3972522	-1	[M+Na-2H]-	AIBOHNYYKWYQMM-MXBSLTGDSA-N	C40H54	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C	Carotenes	221.0985792
Torulene|C08613	579.4207522	-1	[M+HCOO]-	AIBOHNYYKWYQMM-MXBSLTGDSA-N	C40H54	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C	Carotenes	223.8831193
Violaxanthin|C08614	599.4105607	-1	[M-H]-	SZCBXWMUOPQSOX-WVJDLNGLSA-N	C40H56O4	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C	Xanthophylls	239.2838976
Violaxanthin|C08614	621.3925607	-1	[M+Na-2H]-	SZCBXWMUOPQSOX-WVJDLNGLSA-N	C40H56O4	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C	Xanthophylls	243.8327721
Violaxanthin|C08614	645.4160607	-1	[M+HCOO]-	SZCBXWMUOPQSOX-WVJDLNGLSA-N	C40H56O4	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C	Xanthophylls	248.9583261
alpha-Amyrin|C08615	425.3788666	-1	[M-H]-	FSLPMRQHCOLESF-SFMCKYFRSA-N	C30H50O	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C	Triterpenoids	208.8470477
alpha-Amyrin|C08615	447.3608666	-1	[M+Na-2H]-	FSLPMRQHCOLESF-SFMCKYFRSA-N	C30H50O	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C	Triterpenoids	210.726636
alpha-Amyrin|C08615	471.3843666	-1	[M+HCOO]-	FSLPMRQHCOLESF-SFMCKYFRSA-N	C30H50O	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C	Triterpenoids	212.9463619
beta-Amyrin|C08616	425.3788666	-1	[M-H]-	JFSHUTJDVKUMTJ-QHPUVITPSA-N	C30H50O	C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C	Triterpenoids	211.6497929
beta-Amyrin|C08616	447.3608666	-1	[M+Na-2H]-	JFSHUTJDVKUMTJ-QHPUVITPSA-N	C30H50O	C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C	Triterpenoids	213.4663784
beta-Amyrin|C08616	471.3843666	-1	[M+HCOO]-	JFSHUTJDVKUMTJ-QHPUVITPSA-N	C30H50O	C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C	Triterpenoids	215.6176884
Asiatic acid|C08617	487.342875	-1	[M-H]-	JXSVIVRDWWRQRT-UYDOISQJSA-N	C30H48O5	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O	Triterpenoids	212.3880258
Asiatic acid|C08617	509.324875	-1	[M+Na-2H]-	JXSVIVRDWWRQRT-UYDOISQJSA-N	C30H48O5	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O	Triterpenoids	214.6216302
Asiatic acid|C08617	533.348375	-1	[M+HCOO]-	JXSVIVRDWWRQRT-UYDOISQJSA-N	C30H48O5	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O	Triterpenoids	217.2244804
Betulin|C08618	441.3737812	-1	[M-H]-	FVWJYYTZTCVBKE-ROUWMTJPSA-N	C30H50O2	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO	Triterpenoids	209.1945722
Betulin|C08618	463.3557812	-1	[M+Na-2H]-	FVWJYYTZTCVBKE-ROUWMTJPSA-N	C30H50O2	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO	Triterpenoids	211.1418838
Betulin|C08618	487.3792812	-1	[M+HCOO]-	FVWJYYTZTCVBKE-ROUWMTJPSA-N	C30H50O2	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO	Triterpenoids	213.4353709
Betulinic acid|C08619	455.3530458	-1	[M-H]-	QGJZLNKBHJESQX-FZFNOLFKSA-N	C30H48O3	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O	Triterpenoids	212.3274614
Betulinic acid|C08619	477.3350458	-1	[M+Na-2H]-	QGJZLNKBHJESQX-FZFNOLFKSA-N	C30H48O3	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O	Triterpenoids	214.2351144
Betulinic acid|C08619	501.3585458	-1	[M+HCOO]-	QGJZLNKBHJESQX-FZFNOLFKSA-N	C30H48O3	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O	Triterpenoids	216.4844393
Cyanidin 3-O-rutinoside|C08620	594.1589955	-1	[M-H]-	USNPULRDBDVJAO-FXCAAIILSA-O	C27H31O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	225.0958128
Cyanidin 3-O-rutinoside|C08620	616.1409955	-1	[M+Na-2H]-	USNPULRDBDVJAO-FXCAAIILSA-O	C27H31O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	227.2119443
Cyanidin 3-O-rutinoside|C08620	640.1644955	-1	[M+HCOO]-	USNPULRDBDVJAO-FXCAAIILSA-O	C27H31O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	229.6764803
Dammarenediol-I|C08621	443.3894313	-1	[M-H]-	NLHQJXWYMZLQJY-AYHBXSNGSA-N	C30H52O2	CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C	Triterpenoids	215.2619491
Dammarenediol-I|C08621	465.3714313	-1	[M+Na-2H]-	NLHQJXWYMZLQJY-AYHBXSNGSA-N	C30H52O2	CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C	Triterpenoids	217.7132282
Dammarenediol-I|C08621	489.3949313	-1	[M+HCOO]-	NLHQJXWYMZLQJY-AYHBXSNGSA-N	C30H52O2	CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C	Triterpenoids	220.5633334
Dipterocarpol|C08622	441.3737812	-1	[M-H]-	NJICGAVMYWKCMW-GWJXCKMPSA-N	C30H50O2	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C	Triterpenoids	217.2141871
Dipterocarpol|C08622	463.3557812	-1	[M+Na-2H]-	NJICGAVMYWKCMW-GWJXCKMPSA-N	C30H50O2	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C	Triterpenoids	219.4475795
Dipterocarpol|C08622	487.3792812	-1	[M+HCOO]-	NJICGAVMYWKCMW-GWJXCKMPSA-N	C30H50O2	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C	Triterpenoids	222.0599711
alpha-Elemolic acid|C08623	455.3530458	-1	[M-H]-	NBSBUIQBEPROBM-IMJUUJEHSA-N	C30H48O3	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O)C	Triterpenoids	217.5900686
alpha-Elemolic acid|C08623	477.3350458	-1	[M+Na-2H]-	NBSBUIQBEPROBM-IMJUUJEHSA-N	C30H48O3	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O)C	Triterpenoids	219.8672399
alpha-Elemolic acid|C08623	501.3585458	-1	[M+HCOO]-	NBSBUIQBEPROBM-IMJUUJEHSA-N	C30H48O3	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O)C	Triterpenoids	222.5259521
Fernene|C08625	409.383952	-1	[M-H]-	ZHDRLFGZQZCZKX-BQOUFORSSA-N	C30H50	CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C	Triterpenoids	212.4299696
Fernene|C08625	431.365952	-1	[M+Na-2H]-	ZHDRLFGZQZCZKX-BQOUFORSSA-N	C30H50	CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C	Triterpenoids	214.0612971
Fernene|C08625	455.389452	-1	[M+HCOO]-	ZHDRLFGZQZCZKX-BQOUFORSSA-N	C30H50	CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C	Triterpenoids	216.0126637
Friedelin|C08626	425.3788666	-1	[M-H]-	OFMXGFHWLZPCFL-SVRPQWSVSA-N	C30H50O	C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C	Triterpenoids	211.9723008
Friedelin|C08626	447.3608666	-1	[M+Na-2H]-	OFMXGFHWLZPCFL-SVRPQWSVSA-N	C30H50O	C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C	Triterpenoids	213.7518643
Friedelin|C08626	471.3843666	-1	[M+HCOO]-	OFMXGFHWLZPCFL-SVRPQWSVSA-N	C30H50O	C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C	Triterpenoids	215.8628845
Hopane-29-acetate|C08627	469.4050814	-1	[M-H]-	QSIMBUYUBYRBSU-ALPBESCQSA-N	C32H54O2	CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C	Hopanoids	212.4839619
Hopane-29-acetate|C08627	491.3870814	-1	[M+Na-2H]-	QSIMBUYUBYRBSU-ALPBESCQSA-N	C32H54O2	CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C	Hopanoids	215.0812942
Hopane-29-acetate|C08627	515.4105814	-1	[M+HCOO]-	QSIMBUYUBYRBSU-ALPBESCQSA-N	C32H54O2	CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C	Hopanoids	218.0865344
Lupeol|C08628	425.3788666	-1	[M-H]-	MQYXUWHLBZFQQO-QGTGJCAVSA-N	C30H50O	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C	Triterpenoids	211.5261102
Lupeol|C08628	447.3608666	-1	[M+Na-2H]-	MQYXUWHLBZFQQO-QGTGJCAVSA-N	C30H50O	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C	Triterpenoids	213.2645801
Lupeol|C08628	471.3843666	-1	[M+HCOO]-	MQYXUWHLBZFQQO-QGTGJCAVSA-N	C30H50O	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C	Triterpenoids	215.3309448
Cyanidin 3,5,3'-tri-O-glucoside|C08629	772.2067337	-1	[M-H]-	ZOEXTKFPTHFWDY-PQFOCHFESA-O	C33H41O21	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O	Anthocyanidin-5-O-glycosides	254.4430015
Cyanidin 3,5,3'-tri-O-glucoside|C08629	794.1887337	-1	[M+Na-2H]-	ZOEXTKFPTHFWDY-PQFOCHFESA-O	C33H41O21	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O	Anthocyanidin-5-O-glycosides	258.1685658
Cyanidin 3,5,3'-tri-O-glucoside|C08629	818.2122337	-1	[M+HCOO]-	ZOEXTKFPTHFWDY-PQFOCHFESA-O	C33H41O21	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O	Anthocyanidin-5-O-glycosides	262.3548312
Lupeol acetate|C08630	467.3894313	-1	[M-H]-	ODSSDTBFHAYYMD-YOJQYFTNSA-N	C32H52O2	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C	Triterpenoids	217.5314052
Lupeol acetate|C08630	489.3714313	-1	[M+Na-2H]-	ODSSDTBFHAYYMD-YOJQYFTNSA-N	C32H52O2	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C	Triterpenoids	219.7617201
Lupeol acetate|C08630	513.3949313	-1	[M+HCOO]-	ODSSDTBFHAYYMD-YOJQYFTNSA-N	C32H52O2	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C	Triterpenoids	222.3652489
Messagenin|C08631	443.3530458	-1	[M-H]-	BSALBDFYJLSIOZ-UGWIBKDRSA-N	C29H48O3	CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO	18-hydroxysteroids	206.7429158
Messagenin|C08631	465.3350458	-1	[M+Na-2H]-	BSALBDFYJLSIOZ-UGWIBKDRSA-N	C29H48O3	CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO	18-hydroxysteroids	208.6757207
Messagenin|C08631	489.3585458	-1	[M+HCOO]-	BSALBDFYJLSIOZ-UGWIBKDRSA-N	C29H48O3	CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO	18-hydroxysteroids	210.9521488
Papyriferic acid|C08632	603.3902192	-1	[M-H]-	RLVAVWQAAQFUOP-GNYBQDBLSA-N	C35H56O8	CC(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@H](C([C@@H]3CC[C@]2([C@]4([C@H]1[C@H](CC4)[C@@]5(CC[C@@H](O5)C(C)(C)O)C)C)C)(C)C)OC(=O)CC(=O)O)C	Triterpene saponins	229.2075041
Papyriferic acid|C08632	625.3722192	-1	[M+Na-2H]-	RLVAVWQAAQFUOP-GNYBQDBLSA-N	C35H56O8	CC(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@H](C([C@@H]3CC[C@]2([C@]4([C@H]1[C@H](CC4)[C@@]5(CC[C@@H](O5)C(C)(C)O)C)C)C)(C)C)OC(=O)CC(=O)O)C	Triterpene saponins	233.384396
Papyriferic acid|C08632	649.3957192	-1	[M+HCOO]-	RLVAVWQAAQFUOP-GNYBQDBLSA-N	C35H56O8	CC(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@H](C([C@@H]3CC[C@]2([C@]4([C@H]1[C@H](CC4)[C@@]5(CC[C@@H](O5)C(C)(C)O)C)C)C)(C)C)OC(=O)CC(=O)O)C	Triterpene saponins	238.094424
Pristimerin|C08633	463.2853601	-1	[M-H]-	JFACETXYABVHFD-WXPPGMDDSA-N	C30H40O4	CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O	Triterpenoids	217.2817139
Pristimerin|C08633	485.2673601	-1	[M+Na-2H]-	JFACETXYABVHFD-WXPPGMDDSA-N	C30H40O4	CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O	Triterpenoids	218.9489005
Pristimerin|C08633	509.2908601	-1	[M+HCOO]-	JFACETXYABVHFD-WXPPGMDDSA-N	C30H40O4	CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O	Triterpenoids	220.934456
Sapelin A|C08634	473.3636105	-1	[M-H]-	YHJGJKRPDMVIKU-YXSNRNNOSA-N	C30H50O4	C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C	Triterpenoids	213.9410537
Sapelin A|C08634	495.3456105	-1	[M+Na-2H]-	YHJGJKRPDMVIKU-YXSNRNNOSA-N	C30H50O4	C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C	Triterpenoids	216.5712149
Sapelin A|C08634	519.3691105	-1	[M+HCOO]-	YHJGJKRPDMVIKU-YXSNRNNOSA-N	C30H50O4	C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C	Triterpenoids	219.6133782
Taccalonolide A|C08635	701.2814565	-1	[M-H]-	PTTJLTMUKRRHAT-VJAKQJMOSA-N	C36H46O14	C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C	Withanolides and derivatives	244.5600593
Taccalonolide A|C08635	723.2634565	-1	[M+Na-2H]-	PTTJLTMUKRRHAT-VJAKQJMOSA-N	C36H46O14	C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C	Withanolides and derivatives	248.1883994
Taccalonolide A|C08635	747.2869565	-1	[M+HCOO]-	PTTJLTMUKRRHAT-VJAKQJMOSA-N	C36H46O14	C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C	Withanolides and derivatives	252.2794925
Taraxasterol|C08636	425.3788666	-1	[M-H]-	XWMMEBCFHUKHEX-CWFQSGEHSA-N	C30H50O	C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C	Triterpenoids	209.0964034
Taraxasterol|C08636	447.3608666	-1	[M+Na-2H]-	XWMMEBCFHUKHEX-CWFQSGEHSA-N	C30H50O	C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C	Triterpenoids	210.9286573
Taraxasterol|C08636	471.3843666	-1	[M+HCOO]-	XWMMEBCFHUKHEX-CWFQSGEHSA-N	C30H50O	C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C	Triterpenoids	213.0969369
Taraxerol|C08637	425.3788666	-1	[M-H]-	GGGUGZHBAOMSFJ-GADYQYKKSA-N	C30H50O	C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C	Scalarane sesterterpenoids	213.3027737
Taraxerol|C08637	447.3608666	-1	[M+Na-2H]-	GGGUGZHBAOMSFJ-GADYQYKKSA-N	C30H50O	C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C	Scalarane sesterterpenoids	215.0454134
Taraxerol|C08637	471.3843666	-1	[M+HCOO]-	GGGUGZHBAOMSFJ-GADYQYKKSA-N	C30H50O	C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C	Scalarane sesterterpenoids	217.1163706
Tingenone|C08638	419.2591453	-1	[M-H]-	WSTYNZDAOAEEKG-QSPBTJQRSA-N	C28H36O3	C[C@@H]1C[C@@H]2[C@@](CC[C@@]3([C@@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C	Cyclic ketones	209.3674459
Tingenone|C08638	441.2411453	-1	[M+Na-2H]-	WSTYNZDAOAEEKG-QSPBTJQRSA-N	C28H36O3	C[C@@H]1C[C@@H]2[C@@](CC[C@@]3([C@@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C	Cyclic ketones	210.4895263
Tingenone|C08638	465.2646453	-1	[M+HCOO]-	WSTYNZDAOAEEKG-QSPBTJQRSA-N	C28H36O3	C[C@@H]1C[C@@H]2[C@@](CC[C@@]3([C@@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C	Cyclic ketones	211.8782435
Cyanin|C08639	610.1539102	-1	[M-H]-	RDFLLVCQYHQOBU-ZOTFFYTFSA-O	C27H31O16	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Anthocyanidin-5-O-glycosides	227.8140839
Cyanin|C08639	632.1359102	-1	[M+Na-2H]-	RDFLLVCQYHQOBU-ZOTFFYTFSA-O	C27H31O16	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Anthocyanidin-5-O-glycosides	229.8745614
Cyanin|C08639	656.1594102	-1	[M+HCOO]-	RDFLLVCQYHQOBU-ZOTFFYTFSA-O	C27H31O16	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Anthocyanidin-5-O-glycosides	232.2774772
Delphinidin 3,3',5'-tri-O-glucoside|C08640	788.2016483	-1	[M-H]-	QLGDRYVFMZAWDU-KCRRSQHJSA-O	C33H41O22	C1=C(C=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O	Anthocyanidin-3-O-glycosides	259.2729353
Delphinidin 3,3',5'-tri-O-glucoside|C08640	810.1836483	-1	[M+Na-2H]-	QLGDRYVFMZAWDU-KCRRSQHJSA-O	C33H41O22	C1=C(C=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O	Anthocyanidin-3-O-glycosides	262.9340563
Delphinidin 3,3',5'-tri-O-glucoside|C08640	834.2071483	-1	[M+HCOO]-	QLGDRYVFMZAWDU-KCRRSQHJSA-O	C33H41O22	C1=C(C=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O	Anthocyanidin-3-O-glycosides	267.0489839
Gentiodelphin|C08641	1112.265036	-1	[M-H]-	CMHKKALEZOJWDP-JXKRDHHRSA-O	C51H53O28	C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O	Anthocyanidin 5-O-6-p-coumaroyl glycosides	279.2924197
Gentiodelphin|C08641	1134.247036	-1	[M+Na-2H]-	CMHKKALEZOJWDP-JXKRDHHRSA-O	C51H53O28	C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O	Anthocyanidin 5-O-6-p-coumaroyl glycosides	284.5460359
Gentiodelphin|C08641	1158.270536	-1	[M+HCOO]-	CMHKKALEZOJWDP-JXKRDHHRSA-O	C51H53O28	C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O	Anthocyanidin 5-O-6-p-coumaroyl glycosides	290.2398617
Hirsutidin|C08643	344.090128	-1	[M-H]-	JGPCLGHKWGCWNO-UHFFFAOYSA-O	C18H17O7	COC1=CC2=[O+]C(=C(C=C2C(=C1)O)O)C3=CC(=C(C(=C3)OC)O)OC	7-O-methylated flavonoids	183.0405378
Hirsutidin|C08643	366.072128	-1	[M+Na-2H]-	JGPCLGHKWGCWNO-UHFFFAOYSA-O	C18H17O7	COC1=CC2=[O+]C(=C(C=C2C(=C1)O)O)C3=CC(=C(C(=C3)OC)O)OC	7-O-methylated flavonoids	182.7065973
Hirsutidin|C08643	390.095628	-1	[M+HCOO]-	JGPCLGHKWGCWNO-UHFFFAOYSA-O	C18H17O7	COC1=CC2=[O+]C(=C(C=C2C(=C1)O)O)C3=CC(=C(C(=C3)OC)O)OC	7-O-methylated flavonoids	182.4855032
Hispidol|C08644	253.0506089	-1	[M-H]-	KEZLDSPIRVZOKZ-AUWJEWJLSA-N	C15H10O4	C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O	Aurone flavonoids	158.9793498
Hispidol|C08644	275.0326089	-1	[M+Na-2H]-	KEZLDSPIRVZOKZ-AUWJEWJLSA-N	C15H10O4	C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O	Aurone flavonoids	158.2883974
Hispidol|C08644	299.0561089	-1	[M+HCOO]-	KEZLDSPIRVZOKZ-AUWJEWJLSA-N	C15H10O4	C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O	Aurone flavonoids	157.6549949
6-Hydroxycyanidin|C08646	302.0431778	-1	[M-H]-	PWDAKBACEAGRSH-UHFFFAOYSA-O	C15H11O7	C1=CC(=C(C=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O)O	7-hydroxyflavonoids	167.9773904
6-Hydroxycyanidin|C08646	324.0251778	-1	[M+Na-2H]-	PWDAKBACEAGRSH-UHFFFAOYSA-O	C15H11O7	C1=CC(=C(C=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O)O	7-hydroxyflavonoids	167.3356628
6-Hydroxycyanidin|C08646	348.0486778	-1	[M+HCOO]-	PWDAKBACEAGRSH-UHFFFAOYSA-O	C15H11O7	C1=CC(=C(C=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O)O	7-hydroxyflavonoids	166.766513
Isobavachalcone|C08648	323.1288593	-1	[M-H]-	DUWPGRAKHMEPCM-IZZDOVSWSA-N	C20H20O4	CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C	3-prenylated chalcones	178.3745882
Isobavachalcone|C08648	345.1108593	-1	[M+Na-2H]-	DUWPGRAKHMEPCM-IZZDOVSWSA-N	C20H20O4	CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C	3-prenylated chalcones	178.1720484
Isobavachalcone|C08648	369.1343593	-1	[M+HCOO]-	DUWPGRAKHMEPCM-IZZDOVSWSA-N	C20H20O4	CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C	3-prenylated chalcones	178.1024436
Isobutrin|C08649	595.1668206	-1	[M-H]-	XOTWNDIAAITUKR-KUUXHJTOSA-N	C27H32O15	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Flavonoid O-glycosides	225.3338672
Isobutrin|C08649	617.1488206	-1	[M+Na-2H]-	XOTWNDIAAITUKR-KUUXHJTOSA-N	C27H32O15	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Flavonoid O-glycosides	227.7174657
Isobutrin|C08649	641.1723206	-1	[M+HCOO]-	XOTWNDIAAITUKR-KUUXHJTOSA-N	C27H32O15	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Flavonoid O-glycosides	230.4738479
Isoliquiritigenin|C08650	255.066259	-1	[M-H]-	DXDRHHKMWQZJHT-FPYGCLRLSA-N	C15H12O4	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxychalcones	158.9166251
Isoliquiritigenin|C08650	277.048259	-1	[M+Na-2H]-	DXDRHHKMWQZJHT-FPYGCLRLSA-N	C15H12O4	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxychalcones	158.5436638
Isoliquiritigenin|C08650	301.071759	-1	[M+HCOO]-	DXDRHHKMWQZJHT-FPYGCLRLSA-N	C15H12O4	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxychalcones	158.2592532
Leptosidin|C08651	299.0560882	-1	[M-H]-	PFRGTMTYWMVLMU-QPEQYQDCSA-N	C16H12O6	COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O	Aurone flavonoids	169.3318521
Leptosidin|C08651	321.0380882	-1	[M+Na-2H]-	PFRGTMTYWMVLMU-QPEQYQDCSA-N	C16H12O6	COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O	Aurone flavonoids	168.7647135
Leptosidin|C08651	345.0615882	-1	[M+HCOO]-	PFRGTMTYWMVLMU-QPEQYQDCSA-N	C16H12O6	COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O	Aurone flavonoids	168.2775496
Luteolinidin|C08652	270.0533485	-1	[M-H]-	GDNIGMNXEKGFIP-UHFFFAOYSA-O	C15H11O5	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O	7-hydroxyflavonoids	162.0697807
Luteolinidin|C08652	292.0353485	-1	[M+Na-2H]-	GDNIGMNXEKGFIP-UHFFFAOYSA-O	C15H11O5	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O	7-hydroxyflavonoids	161.3298732
Luteolinidin|C08652	316.0588485	-1	[M+HCOO]-	GDNIGMNXEKGFIP-UHFFFAOYSA-O	C15H11O5	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O	7-hydroxyflavonoids	160.6461172
Malonylawobanin|C08653	858.1859982	-1	[M-H]-	LXITVYYZHYMDFB-AWJFVBHYSA-O	C39H39O22	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	263.8114412
Malonylawobanin|C08653	880.1679982	-1	[M+Na-2H]-	LXITVYYZHYMDFB-AWJFVBHYSA-O	C39H39O22	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	268.4092789
Malonylawobanin|C08653	904.1914982	-1	[M+HCOO]-	LXITVYYZHYMDFB-AWJFVBHYSA-O	C39H39O22	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	273.5051989
Acetylbrowniine|C08654	508.2915677	-1	[M-H]-	BQMFTYVYHRJVMQ-VEUWJJFUSA-N	C27H43NO8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC	Aconitane-type diterpenoid alkaloids	218.2226009
Acetylbrowniine|C08654	530.2735677	-1	[M+Na-2H]-	BQMFTYVYHRJVMQ-VEUWJJFUSA-N	C27H43NO8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC	Aconitane-type diterpenoid alkaloids	219.7254882
Acetylbrowniine|C08654	554.2970677	-1	[M+HCOO]-	BQMFTYVYHRJVMQ-VEUWJJFUSA-N	C27H43NO8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC	Aconitane-type diterpenoid alkaloids	221.5235764
Aconifine|C08655	660.3025263	-1	[M-H]-	GMSKTJVHWUUOMY-UHBPHNCFSA-N	C34H47NO12	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	236.7405738
Aconifine|C08655	682.2845263	-1	[M+Na-2H]-	GMSKTJVHWUUOMY-UHBPHNCFSA-N	C34H47NO12	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	239.6765244
Aconifine|C08655	706.3080263	-1	[M+HCOO]-	GMSKTJVHWUUOMY-UHBPHNCFSA-N	C34H47NO12	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	243.0202896
Ajaconine|C08656	358.2387442	-1	[M-H]-	RLXRCZIALRMBJR-VRMMQTGXSA-N	C22H33NO3	C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO	Atisane diterpenoids	191.1223561
Ajaconine|C08656	380.2207442	-1	[M+Na-2H]-	RLXRCZIALRMBJR-VRMMQTGXSA-N	C22H33NO3	C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO	Atisane diterpenoids	191.238049
Ajaconine|C08656	404.2442442	-1	[M+HCOO]-	RLXRCZIALRMBJR-VRMMQTGXSA-N	C22H33NO3	C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO	Atisane diterpenoids	191.5144837
Anhwiedelphinine|C08657	651.292296	-1	[M-H]-	ZXTOPWJFZABXSX-BMRUPKHXSA-N	C35H44N2O10	C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@](C5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC)OC)O)O)OC)OC	Acylaminobenzoic acid and derivatives	226.6809963
Anhwiedelphinine|C08657	673.274296	-1	[M+Na-2H]-	ZXTOPWJFZABXSX-BMRUPKHXSA-N	C35H44N2O10	C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@](C5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC)OC)O)O)OC)OC	Acylaminobenzoic acid and derivatives	229.5128831
Anhwiedelphinine|C08657	697.297796	-1	[M+HCOO]-	ZXTOPWJFZABXSX-BMRUPKHXSA-N	C35H44N2O10	C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@](C5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC)OC)O)O)OC)OC	Acylaminobenzoic acid and derivatives	232.7431783
Anopterine|C08658	540.2966531	-1	[M-H]-	PISLVTVZMHAKFK-CXROCBCRSA-N	C31H43NO7	C/C=C(\C)/C(=O)O[C@H]1[C@H]([C@@H]2[C@@]34C[C@@H]([C@]5([C@@]26C[C@H](C[C@]5(CN(C6C3[C@H]1C(=C)C4)C)C)O)O)O)OC(=O)/C(=C/C)/C	Kaurane diterpenoids	219.5940203
Anopterine|C08658	562.2786531	-1	[M+Na-2H]-	PISLVTVZMHAKFK-CXROCBCRSA-N	C31H43NO7	C/C=C(\C)/C(=O)O[C@H]1[C@H]([C@@H]2[C@@]34C[C@@H]([C@]5([C@@]26C[C@H](C[C@]5(CN(C6C3[C@H]1C(=C)C4)C)C)O)O)O)OC(=O)/C(=C/C)/C	Kaurane diterpenoids	221.6060213
Anopterine|C08658	586.3021531	-1	[M+HCOO]-	PISLVTVZMHAKFK-CXROCBCRSA-N	C31H43NO7	C/C=C(\C)/C(=O)O[C@H]1[C@H]([C@@H]2[C@@]34C[C@@H]([C@]5([C@@]26C[C@H](C[C@]5(CN(C6C3[C@H]1C(=C)C4)C)C)O)O)O)OC(=O)/C(=C/C)/C	Kaurane diterpenoids	223.9574441
Inuline|C08659	585.3181168	-1	[M-H]-	NNDHDYDFEDRMGH-CAEIVAEBSA-N	C32H46N2O8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N	Aconitane-type diterpenoid alkaloids	220.9426237
Inuline|C08659	607.3001168	-1	[M+Na-2H]-	NNDHDYDFEDRMGH-CAEIVAEBSA-N	C32H46N2O8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N	Aconitane-type diterpenoid alkaloids	223.4030792
Inuline|C08659	631.3236168	-1	[M+HCOO]-	NNDHDYDFEDRMGH-CAEIVAEBSA-N	C32H46N2O8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N	Aconitane-type diterpenoid alkaloids	226.2392161
Atisine|C08660	342.2438296	-1	[M-H]-	KWVIBDAKHDJCNY-LHCLZMBSSA-N	C22H33NO2	C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6	Atisane diterpenoids	189.6346896
Atisine|C08660	364.2258296	-1	[M+Na-2H]-	KWVIBDAKHDJCNY-LHCLZMBSSA-N	C22H33NO2	C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6	Atisane diterpenoids	189.6375967
Atisine|C08660	388.2493296	-1	[M+HCOO]-	KWVIBDAKHDJCNY-LHCLZMBSSA-N	C22H33NO2	C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6	Atisane diterpenoids	189.7870864
Avadharidine|C08661	684.3501452	-1	[M-H]-	ZBALYAJAWGGUCX-OVHFASGNSA-N	C36H51N3O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N	Aconitane-type diterpenoid alkaloids	231.9907386
Avadharidine|C08661	706.3321452	-1	[M+Na-2H]-	ZBALYAJAWGGUCX-OVHFASGNSA-N	C36H51N3O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N	Aconitane-type diterpenoid alkaloids	235.5747558
Avadharidine|C08661	730.3556452	-1	[M+HCOO]-	ZBALYAJAWGGUCX-OVHFASGNSA-N	C36H51N3O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N	Aconitane-type diterpenoid alkaloids	239.6160727
Barbinine|C08662	665.307946	-1	[M-H]-	VBFGMIUWGBSAGV-UCFHPTPSSA-N	C36H46N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C	Aconitane-type diterpenoid alkaloids	224.1084323
Barbinine|C08662	687.289946	-1	[M+Na-2H]-	VBFGMIUWGBSAGV-UCFHPTPSSA-N	C36H46N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C	Aconitane-type diterpenoid alkaloids	227.1911508
Barbinine|C08662	711.313446	-1	[M+HCOO]-	VBFGMIUWGBSAGV-UCFHPTPSSA-N	C36H46N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C	Aconitane-type diterpenoid alkaloids	230.6908889
Beiwutine|C08663	646.2868762	-1	[M-H]-	GPTAWZLFSGYZGC-JDMPSTDXSA-N	C33H45NO12	CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC	Aconitane-type diterpenoid alkaloids	237.6173262
Beiwutine|C08663	668.2688762	-1	[M+Na-2H]-	GPTAWZLFSGYZGC-JDMPSTDXSA-N	C33H45NO12	CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC	Aconitane-type diterpenoid alkaloids	240.3139543
Beiwutine|C08663	692.2923762	-1	[M+HCOO]-	GPTAWZLFSGYZGC-JDMPSTDXSA-N	C33H45NO12	CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC	Aconitane-type diterpenoid alkaloids	243.4001697
Bikhaconitine|C08664	672.3389119	-1	[M-H]-	CYIFGHJXUWZGSW-GRXCUHEDSA-N	C36H51NO11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC	Aconitane-type diterpenoid alkaloids	231.115587
Bikhaconitine|C08664	694.3209119	-1	[M+Na-2H]-	CYIFGHJXUWZGSW-GRXCUHEDSA-N	C36H51NO11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC	Aconitane-type diterpenoid alkaloids	234.7192013
Bikhaconitine|C08664	718.3444119	-1	[M+HCOO]-	CYIFGHJXUWZGSW-GRXCUHEDSA-N	C36H51NO11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC	Aconitane-type diterpenoid alkaloids	238.7822987
Browniine|C08665	466.281003	-1	[M-H]-	MODXUQZMEBLSJD-YAEAOFIFSA-N	C25H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC	Aconitane-type diterpenoid alkaloids	212.3384128
Browniine|C08665	488.263003	-1	[M+Na-2H]-	MODXUQZMEBLSJD-YAEAOFIFSA-N	C25H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC	Aconitane-type diterpenoid alkaloids	213.3235625
Browniine|C08665	512.286503	-1	[M+HCOO]-	MODXUQZMEBLSJD-YAEAOFIFSA-N	C25H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC	Aconitane-type diterpenoid alkaloids	214.5577951
Cammaconine|C08666	406.2598736	-1	[M-H]-	WCEASIFXIDFWHE-JPAZAREGSA-N	C23H37NO5	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)CO	Aconitane-type diterpenoid alkaloids	200.8683712
Cammaconine|C08666	428.2418736	-1	[M+Na-2H]-	WCEASIFXIDFWHE-JPAZAREGSA-N	C23H37NO5	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)CO	Aconitane-type diterpenoid alkaloids	201.1630619
Cammaconine|C08666	452.2653736	-1	[M+HCOO]-	WCEASIFXIDFWHE-JPAZAREGSA-N	C23H37NO5	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)CO	Aconitane-type diterpenoid alkaloids	201.6395375
Cardiopetalidine|C08667	362.2336588	-1	[M-H]-	AIQHURFKXYCRCF-DFKOQAFRSA-N	C21H33NO4	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(CC[C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)O)C	Aconitane-type diterpenoid alkaloids	192.2626495
Cardiopetalidine|C08667	384.2156588	-1	[M+Na-2H]-	AIQHURFKXYCRCF-DFKOQAFRSA-N	C21H33NO4	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(CC[C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)O)C	Aconitane-type diterpenoid alkaloids	192.1137991
Cardiopetalidine|C08667	408.2391588	-1	[M+HCOO]-	AIQHURFKXYCRCF-DFKOQAFRSA-N	C21H33NO4	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(CC[C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)O)C	Aconitane-type diterpenoid alkaloids	192.0978298
Septentriodine|C08668	699.3498109	-1	[M-H]-	SVMCGAKQNRLCHV-RIBDQKFBSA-N	C37H52N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC	Aconitane-type diterpenoid alkaloids	231.8603435
Septentriodine|C08668	721.3318109	-1	[M+Na-2H]-	SVMCGAKQNRLCHV-RIBDQKFBSA-N	C37H52N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC	Aconitane-type diterpenoid alkaloids	235.7394142
Septentriodine|C08668	745.3553109	-1	[M+HCOO]-	SVMCGAKQNRLCHV-RIBDQKFBSA-N	C37H52N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC	Aconitane-type diterpenoid alkaloids	240.0958838
Cassaidine|C08669	406.2962591	-1	[M-H]-	JKPVSFQJGXEMSU-CHEGSHICSA-N	C24H41NO4	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C	Diterpenoids	199.7092637
Cassaidine|C08669	428.2782591	-1	[M+Na-2H]-	JKPVSFQJGXEMSU-CHEGSHICSA-N	C24H41NO4	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C	Diterpenoids	201.3825198
Cassaidine|C08669	452.3017591	-1	[M+HCOO]-	JKPVSFQJGXEMSU-CHEGSHICSA-N	C24H41NO4	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C	Diterpenoids	203.3701518
Cassaine|C08670	404.280609	-1	[M-H]-	GMHWATCMBXIANN-IOJUAHGHSA-N	C24H39NO4	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C	Diterpenoids	200.0699571
Cassaine|C08670	426.262609	-1	[M+Na-2H]-	GMHWATCMBXIANN-IOJUAHGHSA-N	C24H39NO4	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C	Diterpenoids	201.6271302
Cassaine|C08670	450.286109	-1	[M+HCOO]-	GMHWATCMBXIANN-IOJUAHGHSA-N	C24H39NO4	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C	Diterpenoids	203.487241
Condelphine|C08671	448.2704383	-1	[M-H]-	ZEBMMHUDQRRILP-WZSMAATHSA-N	C25H39NO6	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC	Aconitane-type diterpenoid alkaloids	206.413928
Condelphine|C08671	470.2524383	-1	[M+Na-2H]-	ZEBMMHUDQRRILP-WZSMAATHSA-N	C25H39NO6	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC	Aconitane-type diterpenoid alkaloids	207.2248194
Condelphine|C08671	494.2759383	-1	[M+HCOO]-	ZEBMMHUDQRRILP-WZSMAATHSA-N	C25H39NO6	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC	Aconitane-type diterpenoid alkaloids	208.2677636
Cuauchichicine|C08672	342.2438296	-1	[M-H]-	BGZNEAVTIQGRHL-SHOKWQLJSA-N	C22H33NO2	C[C@@H]1[C@H]2CC[C@@H]3[C@@](C2)(C1=O)CC[C@H]4[C@@]35CCC[C@]4(CN6[C@H]5OCC6)C	Veatchine-type diterpenoid alkaloids	190.1110267
Cuauchichicine|C08672	364.2258296	-1	[M+Na-2H]-	BGZNEAVTIQGRHL-SHOKWQLJSA-N	C22H33NO2	C[C@@H]1[C@H]2CC[C@@H]3[C@@](C2)(C1=O)CC[C@H]4[C@@]35CCC[C@]4(CN6[C@H]5OCC6)C	Veatchine-type diterpenoid alkaloids	190.1411707
Cuauchichicine|C08672	388.2493296	-1	[M+HCOO]-	BGZNEAVTIQGRHL-SHOKWQLJSA-N	C22H33NO2	C[C@@H]1[C@H]2CC[C@@H]3[C@@](C2)(C1=O)CC[C@H]4[C@@]35CCC[C@]4(CN6[C@H]5OCC6)C	Veatchine-type diterpenoid alkaloids	190.3204607
14-Deacetylnudicauline|C08673	667.3235961	-1	[M-H]-	GFWYSOWSJXKFFQ-ITNXDDNLSA-N	C36H48N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C	Aconitane-type diterpenoid alkaloids	225.4198429
14-Deacetylnudicauline|C08673	689.3055961	-1	[M+Na-2H]-	GFWYSOWSJXKFFQ-ITNXDDNLSA-N	C36H48N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C	Aconitane-type diterpenoid alkaloids	228.5653268
14-Deacetylnudicauline|C08673	713.3290961	-1	[M+HCOO]-	GFWYSOWSJXKFFQ-ITNXDDNLSA-N	C36H48N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C	Aconitane-type diterpenoid alkaloids	232.1338727
Delavaine A|C08674	713.365461	-1	[M-H]-	JCUPDVBWNHFOAD-LVBPXUMQSA-N	C38H54N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)OC	Aconitane-type diterpenoid alkaloids	232.4816453
Delavaine A|C08674	735.347461	-1	[M+Na-2H]-	JCUPDVBWNHFOAD-LVBPXUMQSA-N	C38H54N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)OC	Aconitane-type diterpenoid alkaloids	236.5974385
Delavaine A|C08674	759.370961	-1	[M+HCOO]-	JCUPDVBWNHFOAD-LVBPXUMQSA-N	C38H54N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)OC	Aconitane-type diterpenoid alkaloids	241.2067692
Delcorine|C08675	478.281003	-1	[M-H]-	XTLROSDJDZHIIK-VIGIWSGCSA-N	C26H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)COC	Aconitane-type diterpenoid alkaloids	211.7071024
Delcorine|C08675	500.263003	-1	[M+Na-2H]-	XTLROSDJDZHIIK-VIGIWSGCSA-N	C26H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)COC	Aconitane-type diterpenoid alkaloids	212.7858402
Delcorine|C08675	524.286503	-1	[M+HCOO]-	XTLROSDJDZHIIK-VIGIWSGCSA-N	C26H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)COC	Aconitane-type diterpenoid alkaloids	214.1219028
Delcosine|C08676	452.2653529	-1	[M-H]-	BMZNJVXOLCBDPZ-AXCJZLSHSA-N	C24H39NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC	Aconitane-type diterpenoid alkaloids	209.818467
Delcosine|C08676	474.2473529	-1	[M+Na-2H]-	BMZNJVXOLCBDPZ-AXCJZLSHSA-N	C24H39NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC	Aconitane-type diterpenoid alkaloids	210.4592558
Delcosine|C08676	498.2708529	-1	[M+HCOO]-	BMZNJVXOLCBDPZ-AXCJZLSHSA-N	C24H39NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC	Aconitane-type diterpenoid alkaloids	211.31764
Delphinine|C08677	598.3021324	-1	[M-H]-	REVYTWNGZDPRKE-UWZYQZSNSA-N	C33H45NO9	CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC)O)OC	Aconitane-type diterpenoid alkaloids	222.8902456
Delphinine|C08677	620.2841324	-1	[M+Na-2H]-	REVYTWNGZDPRKE-UWZYQZSNSA-N	C33H45NO9	CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC)O)OC	Aconitane-type diterpenoid alkaloids	225.4607362
Delphinine|C08677	644.3076324	-1	[M+HCOO]-	REVYTWNGZDPRKE-UWZYQZSNSA-N	C33H45NO9	CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC)O)OC	Aconitane-type diterpenoid alkaloids	228.4135816
Delsoline|C08678	466.281003	-1	[M-H]-	JVBLTQQBEQQLEV-YAEAOFIFSA-N	C25H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)O)COC	Aconitane-type diterpenoid alkaloids	212.3384128
Delsoline|C08678	488.263003	-1	[M+Na-2H]-	JVBLTQQBEQQLEV-YAEAOFIFSA-N	C25H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)O)COC	Aconitane-type diterpenoid alkaloids	213.3235625
Delsoline|C08678	512.286503	-1	[M+HCOO]-	JVBLTQQBEQQLEV-YAEAOFIFSA-N	C25H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)O)COC	Aconitane-type diterpenoid alkaloids	214.5577951
Deltaline|C08679	506.2759176	-1	[M-H]-	DTTPWCNKTMQMTE-DZZCPBQSSA-N	C27H41NO8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C	Aconitane-type diterpenoid alkaloids	216.6278166
Deltaline|C08679	528.2579176	-1	[M+Na-2H]-	DTTPWCNKTMQMTE-DZZCPBQSSA-N	C27H41NO8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C	Aconitane-type diterpenoid alkaloids	217.8894803
Deltaline|C08679	552.2814176	-1	[M+HCOO]-	DTTPWCNKTMQMTE-DZZCPBQSSA-N	C27H41NO8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C	Aconitane-type diterpenoid alkaloids	219.4228021
Denudatine|C08680	342.2438296	-1	[M-H]-	OVXLNQAYPUEDSI-CNEDWAKUSA-N	C22H33NO2	CCN1C[C@@]2(CCC[C@@]34[C@@H]2CC([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C	Atisane diterpenoids	190.5754281
Denudatine|C08680	364.2258296	-1	[M+Na-2H]-	OVXLNQAYPUEDSI-CNEDWAKUSA-N	C22H33NO2	CCN1C[C@@]2(CCC[C@@]34[C@@H]2CC([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C	Atisane diterpenoids	190.552768
Denudatine|C08680	388.2493296	-1	[M+HCOO]-	OVXLNQAYPUEDSI-CNEDWAKUSA-N	C22H33NO2	CCN1C[C@@]2(CCC[C@@]34[C@@H]2CC([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C	Atisane diterpenoids	190.6743925
Elatine|C08681	693.3392462	-1	[M-H]-	KOWWOODYPWDWOJ-LVBPXUMQSA-N	C38H50N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C	Aconitane-type diterpenoid alkaloids	222.5357969
Elatine|C08681	715.3212462	-1	[M+Na-2H]-	KOWWOODYPWDWOJ-LVBPXUMQSA-N	C38H50N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C	Aconitane-type diterpenoid alkaloids	226.0162118
Elatine|C08681	739.3447462	-1	[M+HCOO]-	KOWWOODYPWDWOJ-LVBPXUMQSA-N	C38H50N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C	Aconitane-type diterpenoid alkaloids	229.9414117
Erythrophleguine|C08682	448.2704383	-1	[M-H]-	DFDLSTQZQLKKOB-KQYSUTHUSA-N	C25H39NO6	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3[C@H](C2=O)O)(C)C(=O)OC)C	Diterpenoids	206.4869286
Erythrophleguine|C08682	470.2524383	-1	[M+Na-2H]-	DFDLSTQZQLKKOB-KQYSUTHUSA-N	C25H39NO6	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3[C@H](C2=O)O)(C)C(=O)OC)C	Diterpenoids	208.3546839
Erythrophleguine|C08682	494.2759383	-1	[M+HCOO]-	DFDLSTQZQLKKOB-KQYSUTHUSA-N	C25H39NO6	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3[C@H](C2=O)O)(C)C(=O)OC)C	Diterpenoids	210.554516
Falaconitine|C08683	628.3126971	-1	[M-H]-	AWCSAXLOUNZFKK-TUCMIPCLSA-N	C34H47NO10	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)C5=C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC	P-methoxybenzoic acids and derivatives	226.6501174
Falaconitine|C08683	650.2946971	-1	[M+Na-2H]-	AWCSAXLOUNZFKK-TUCMIPCLSA-N	C34H47NO10	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)C5=C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC	P-methoxybenzoic acids and derivatives	229.7066433
Falaconitine|C08683	674.3181971	-1	[M+HCOO]-	AWCSAXLOUNZFKK-TUCMIPCLSA-N	C34H47NO10	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)C5=C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC	P-methoxybenzoic acids and derivatives	233.1835007
Finaconitine|C08684	629.307946	-1	[M-H]-	IUJWSEFNAUXHTB-PEOOALOTSA-N	C33H46N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C	Aconitane-type diterpenoid alkaloids	230.1482239
Finaconitine|C08684	651.289946	-1	[M+Na-2H]-	IUJWSEFNAUXHTB-PEOOALOTSA-N	C33H46N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C	Aconitane-type diterpenoid alkaloids	232.8586826
Finaconitine|C08684	675.313446	-1	[M+HCOO]-	IUJWSEFNAUXHTB-PEOOALOTSA-N	C33H46N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C	Aconitane-type diterpenoid alkaloids	235.9622226
Garryine|C08685	342.2438296	-1	[M-H]-	IVNWJNHFVISYHC-ASBMQCJXSA-N	C22H33NO2	C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CC[C@@H](C4)C(=C)[C@@H]5O)CN6C2OCC6	Kaurane diterpenoids	189.2395884
Garryine|C08685	364.2258296	-1	[M+Na-2H]-	IVNWJNHFVISYHC-ASBMQCJXSA-N	C22H33NO2	C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CC[C@@H](C4)C(=C)[C@@H]5O)CN6C2OCC6	Kaurane diterpenoids	189.2891753
Garryine|C08685	388.2493296	-1	[M+HCOO]-	IVNWJNHFVISYHC-ASBMQCJXSA-N	C22H33NO2	C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CC[C@@H](C4)C(=C)[C@@H]5O)CN6C2OCC6	Kaurane diterpenoids	189.4907049
Heteratisine|C08686	390.2285734	-1	[M-H]-	YPSAOPXJHSESSR-AGBQGJAZSA-N	C22H33NO5	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C	Quinolidines	196.0926263
Heteratisine|C08686	412.2105734	-1	[M+Na-2H]-	YPSAOPXJHSESSR-AGBQGJAZSA-N	C22H33NO5	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C	Quinolidines	196.2135309
Heteratisine|C08686	436.2340734	-1	[M+HCOO]-	YPSAOPXJHSESSR-AGBQGJAZSA-N	C22H33NO5	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C	Quinolidines	196.4947498
Hetisine|C08687	328.1917939	-1	[M-H]-	PIWJSAMCEMZIDO-WLSCSOIGSA-N	C20H27NO3	C[C@@]12C[C@@H](C[C@]34[C@@H]1C5C[C@]67[C@H]3[C@@H]([C@H]([C@@H](C6C4N5C2)O)C(=C)C7)O)O	Atisane diterpenoids	187.4144814
Hetisine|C08687	350.1737939	-1	[M+Na-2H]-	PIWJSAMCEMZIDO-WLSCSOIGSA-N	C20H27NO3	C[C@@]12C[C@@H](C[C@]34[C@@H]1C5C[C@]67[C@H]3[C@@H]([C@H]([C@@H](C6C4N5C2)O)C(=C)C7)O)O	Atisane diterpenoids	186.8228894
Hetisine|C08687	374.1972939	-1	[M+HCOO]-	PIWJSAMCEMZIDO-WLSCSOIGSA-N	C20H27NO3	C[C@@]12C[C@@H](C[C@]34[C@@H]1C5C[C@]67[C@H]3[C@@H]([C@H]([C@@H](C6C4N5C2)O)C(=C)C7)O)O	Atisane diterpenoids	186.3182628
Hypaconitine|C08688	614.297047	-1	[M-H]-	FIDOCHXHMJHKRW-VHQVDBNASA-N	C33H45NO10	CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC	Aconitane-type diterpenoid alkaloids	227.2445039
Hypaconitine|C08688	636.279047	-1	[M+Na-2H]-	FIDOCHXHMJHKRW-VHQVDBNASA-N	C33H45NO10	CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC	Aconitane-type diterpenoid alkaloids	229.8652232
Hypaconitine|C08688	660.302547	-1	[M+HCOO]-	FIDOCHXHMJHKRW-VHQVDBNASA-N	C33H45NO10	CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC	Aconitane-type diterpenoid alkaloids	232.8713683
Icaceine|C08689	374.2336588	-1	[M-H]-	MRVMMDQTZLIFLF-IQTYJBGDSA-N	C22H33NO4	C[C@]12CC[C@@H]([C@]3([C@@H]1[C@@H](C=C4C2CCC5(C4OCC5N(C)C)C)OC3=O)C)O	3-hydroxy delta-7-steroids	196.6100632
Icaceine|C08689	396.2156588	-1	[M+Na-2H]-	MRVMMDQTZLIFLF-IQTYJBGDSA-N	C22H33NO4	C[C@]12CC[C@@H]([C@]3([C@@H]1[C@@H](C=C4C2CCC5(C4OCC5N(C)C)C)OC3=O)C)O	3-hydroxy delta-7-steroids	197.2105864
Icaceine|C08689	420.2391588	-1	[M+HCOO]-	MRVMMDQTZLIFLF-IQTYJBGDSA-N	C22H33NO4	C[C@]12CC[C@@H]([C@]3([C@@H]1[C@@H](C=C4C2CCC5(C4OCC5N(C)C)C)OC3=O)C)O	3-hydroxy delta-7-steroids	198.0199682
Icacine|C08690	404.207838	-1	[M-H]-	VSTATNJCZCHFTM-QVPHZILJSA-N	C22H31NO6	C[C@@]12CC[C@H]3[C@@]45CC[C@@]([C@]6([C@@H]4[C@@H]([C@H]7[C@]3([C@@H]1OC[C@@H]2N(C)C)O7)OC6=O)C)(OC5)O	Naphthopyrans	200.9694854
Icacine|C08690	426.189838	-1	[M+Na-2H]-	VSTATNJCZCHFTM-QVPHZILJSA-N	C22H31NO6	C[C@@]12CC[C@H]3[C@@]45CC[C@@]([C@]6([C@@H]4[C@@H]([C@H]7[C@]3([C@@H]1OC[C@@H]2N(C)C)O7)OC6=O)C)(OC5)O	Naphthopyrans	201.2798989
Icacine|C08690	450.213338	-1	[M+HCOO]-	VSTATNJCZCHFTM-QVPHZILJSA-N	C22H31NO6	C[C@@]12CC[C@H]3[C@@]45CC[C@@]([C@]6([C@@H]4[C@@H]([C@H]7[C@]3([C@@H]1OC[C@@H]2N(C)C)O7)OC6=O)C)(OC5)O	Naphthopyrans	201.7749375
Indaconitine|C08691	628.3126971	-1	[M-H]-	PHDZNMWTZQPAEW-ZIVNFORMSA-N	C34H47NO10	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	225.8205284
Indaconitine|C08691	650.2946971	-1	[M+Na-2H]-	PHDZNMWTZQPAEW-ZIVNFORMSA-N	C34H47NO10	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	228.6793814
Indaconitine|C08691	674.3181971	-1	[M+HCOO]-	PHDZNMWTZQPAEW-ZIVNFORMSA-N	C34H47NO10	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	231.9423108
Jesaconitine|C08692	674.3181764	-1	[M-H]-	MGTJNQWIXFSPLC-HQARQGIISA-N	C35H49NO12	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	235.4778829
Jesaconitine|C08692	696.3001764	-1	[M+Na-2H]-	MGTJNQWIXFSPLC-HQARQGIISA-N	C35H49NO12	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	238.843955
Jesaconitine|C08692	720.3236764	-1	[M+HCOO]-	MGTJNQWIXFSPLC-HQARQGIISA-N	C35H49NO12	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	242.6506651
Karakoline|C08693	376.2493089	-1	[M-H]-	HKQZUYOVMYOFIT-VHNBHZRZSA-N	C22H35NO4	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C	Aconitane-type diterpenoid alkaloids	195.1741712
Karakoline|C08693	398.2313089	-1	[M+Na-2H]-	HKQZUYOVMYOFIT-VHNBHZRZSA-N	C22H35NO4	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C	Aconitane-type diterpenoid alkaloids	195.2802452
Karakoline|C08693	422.2548089	-1	[M+HCOO]-	HKQZUYOVMYOFIT-VHNBHZRZSA-N	C22H35NO4	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C	Aconitane-type diterpenoid alkaloids	195.5461252
Lappaconitine|C08694	583.3024667	-1	[M-H]-	NWBWCXBPKTTZNQ-BAERZWJTSA-N	C32H44N2O8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C	Lappaconitine-type diterpenoid alkaloids	218.7299395
Lappaconitine|C08694	605.2844667	-1	[M+Na-2H]-	NWBWCXBPKTTZNQ-BAERZWJTSA-N	C32H44N2O8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C	Lappaconitine-type diterpenoid alkaloids	221.09889
Lappaconitine|C08694	629.3079667	-1	[M+HCOO]-	NWBWCXBPKTTZNQ-BAERZWJTSA-N	C32H44N2O8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C	Lappaconitine-type diterpenoid alkaloids	223.834899
Lindheimerine|C08695	340.2281795	-1	[M-H]-	XLRFZCAOXVMMEG-CBDMQDTOSA-N	C22H31NO2	CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@@]35CCC[C@]4(CN=C5)C	Kaurane diterpenoids	189.4432133
Lindheimerine|C08695	362.2101795	-1	[M+Na-2H]-	XLRFZCAOXVMMEG-CBDMQDTOSA-N	C22H31NO2	CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@@]35CCC[C@]4(CN=C5)C	Kaurane diterpenoids	189.5818162
Lindheimerine|C08695	386.2336795	-1	[M+HCOO]-	XLRFZCAOXVMMEG-CBDMQDTOSA-N	C22H31NO2	CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@@]35CCC[C@]4(CN=C5)C	Kaurane diterpenoids	189.8787306
Lycaconitine|C08696	667.3235961	-1	[M-H]-	KFXVNXQXPRPLQA-CPIHIRBUSA-N	C36H48N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O	Aconitane-type diterpenoid alkaloids	226.0742897
Lycaconitine|C08696	689.3055961	-1	[M+Na-2H]-	KFXVNXQXPRPLQA-CPIHIRBUSA-N	C36H48N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O	Aconitane-type diterpenoid alkaloids	229.2008805
Lycaconitine|C08696	713.3290961	-1	[M+HCOO]-	KFXVNXQXPRPLQA-CPIHIRBUSA-N	C36H48N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O	Aconitane-type diterpenoid alkaloids	232.7488145
Lycoctonine|C08697	466.281003	-1	[M-H]-	YOTUXHIWBVZAJQ-YAEAOFIFSA-N	C25H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)CO	Aconitane-type diterpenoid alkaloids	212.7684592
Lycoctonine|C08697	488.263003	-1	[M+Na-2H]-	YOTUXHIWBVZAJQ-YAEAOFIFSA-N	C25H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)CO	Aconitane-type diterpenoid alkaloids	213.7059263
Lycoctonine|C08697	512.286503	-1	[M+HCOO]-	YOTUXHIWBVZAJQ-YAEAOFIFSA-N	C25H41NO7	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)CO	Aconitane-type diterpenoid alkaloids	214.8875276
Mesaconitine|C08698	630.2919616	-1	[M-H]-	XUHJBXVYNBQQBD-TUWOXVOMSA-N	C33H45NO11	CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC	Aconitane-type diterpenoid alkaloids	231.787828
Mesaconitine|C08698	652.2739616	-1	[M+Na-2H]-	XUHJBXVYNBQQBD-TUWOXVOMSA-N	C33H45NO11	CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC	Aconitane-type diterpenoid alkaloids	234.458934
Mesaconitine|C08698	676.2974616	-1	[M+HCOO]-	XUHJBXVYNBQQBD-TUWOXVOMSA-N	C33H45NO11	CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC	Aconitane-type diterpenoid alkaloids	237.5185006
Methyllycaconitine|C08699	681.3392462	-1	[M-H]-	XLTANAWLDBYGFU-ACDIZPBGSA-N	C37H50N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	Aconitane-type diterpenoid alkaloids	226.2792786
Methyllycaconitine|C08699	703.3212462	-1	[M+Na-2H]-	XLTANAWLDBYGFU-ACDIZPBGSA-N	C37H50N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	Aconitane-type diterpenoid alkaloids	229.7099889
Methyllycaconitine|C08699	727.3447462	-1	[M+HCOO]-	XLTANAWLDBYGFU-ACDIZPBGSA-N	C37H50N2O10	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	Aconitane-type diterpenoid alkaloids	233.5846045
Napelline|C08700	358.2387442	-1	[M-H]-	AZAZKLKDEOMJBJ-BOPAMEKVSA-N	C22H33NO3	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C	Napelline-type diterpenoid alkaloids	192.7165374
Napelline|C08700	380.2207442	-1	[M+Na-2H]-	AZAZKLKDEOMJBJ-BOPAMEKVSA-N	C22H33NO3	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C	Napelline-type diterpenoid alkaloids	192.7247182
Napelline|C08700	404.2442442	-1	[M+HCOO]-	AZAZKLKDEOMJBJ-BOPAMEKVSA-N	C22H33NO3	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C	Napelline-type diterpenoid alkaloids	192.8817998
Norerythrostachaldine|C08701	406.2598736	-1	[M-H]-	UYLBTGMINJIZAG-PQTOTZOPSA-N	C23H37NO5	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H]([C@]([C@@H]3C[C@@H]2O)(C)C=O)O)C	6-hydroxysteroids	198.3803597
Norerythrostachaldine|C08701	428.2418736	-1	[M+Na-2H]-	UYLBTGMINJIZAG-PQTOTZOPSA-N	C23H37NO5	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H]([C@]([C@@H]3C[C@@H]2O)(C)C=O)O)C	6-hydroxysteroids	199.7260789
Norerythrostachaldine|C08701	452.2653736	-1	[M+HCOO]-	UYLBTGMINJIZAG-PQTOTZOPSA-N	C23H37NO5	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H]([C@]([C@@H]3C[C@@H]2O)(C)C=O)O)C	6-hydroxysteroids	201.3547467
Nudicauline|C08702	709.3341608	-1	[M-H]-	IPWQJEONCUFCOR-RNNMQTRDSA-N	C38H50N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C	Aconitane-type diterpenoid alkaloids	228.8653397
Nudicauline|C08702	731.3161608	-1	[M+Na-2H]-	IPWQJEONCUFCOR-RNNMQTRDSA-N	C38H50N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C	Aconitane-type diterpenoid alkaloids	232.4729447
Nudicauline|C08702	755.3396608	-1	[M+HCOO]-	IPWQJEONCUFCOR-RNNMQTRDSA-N	C38H50N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C	Aconitane-type diterpenoid alkaloids	236.5337296
Ovatine|C08703	384.2543943	-1	[M-H]-	YHPDTHOCMSACJY-ZSZSEDCISA-N	C24H35NO3	CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@@]35CCC[C@]4(CN6C5OCC6)C	Veatchine-type diterpenoid alkaloids	195.9930373
Ovatine|C08703	406.2363943	-1	[M+Na-2H]-	YHPDTHOCMSACJY-ZSZSEDCISA-N	C24H35NO3	CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@@]35CCC[C@]4(CN6C5OCC6)C	Veatchine-type diterpenoid alkaloids	196.362728
Ovatine|C08703	430.2598943	-1	[M+HCOO]-	YHPDTHOCMSACJY-ZSZSEDCISA-N	C24H35NO3	CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@@]35CCC[C@]4(CN6C5OCC6)C	Veatchine-type diterpenoid alkaloids	196.9190789
Pseudoaconitine|C08704	688.3338265	-1	[M-H]-	YVPYMQHYESYLIR-CERQHTHQSA-N	C36H51NO12	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	235.4971172
Pseudoaconitine|C08704	710.3158265	-1	[M+Na-2H]-	YVPYMQHYESYLIR-CERQHTHQSA-N	C36H51NO12	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	239.1715058
Pseudoaconitine|C08704	734.3393265	-1	[M+HCOO]-	YVPYMQHYESYLIR-CERQHTHQSA-N	C36H51NO12	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC	Aconitane-type diterpenoid alkaloids	243.3088385
Ryanodine|C08705	492.223882	-1	[M-H]-	JJSYXNQGLHBRRK-YSOSZROBSA-N	C25H35NO9	C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	Diterpenoids	213.2252156
Ryanodine|C08705	514.205882	-1	[M+Na-2H]-	JJSYXNQGLHBRRK-YSOSZROBSA-N	C25H35NO9	C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	Diterpenoids	214.3354368
Ryanodine|C08705	538.229382	-1	[M+HCOO]-	JJSYXNQGLHBRRK-YSOSZROBSA-N	C25H35NO9	C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	Diterpenoids	215.7048639
Septentrionine|C08706	713.365461	-1	[M-H]-	PXDSODACKDGKHO-MOEGOFPBSA-N	C38H54N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC	Aconitane-type diterpenoid alkaloids	232.7658008
Septentrionine|C08706	735.347461	-1	[M+Na-2H]-	PXDSODACKDGKHO-MOEGOFPBSA-N	C38H54N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC	Aconitane-type diterpenoid alkaloids	236.9063518
Septentrionine|C08706	759.370961	-1	[M+HCOO]-	PXDSODACKDGKHO-MOEGOFPBSA-N	C38H54N2O11	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC	Aconitane-type diterpenoid alkaloids	241.5422054
Songorine|C08707	356.2230941	-1	[M-H]-	CBOSLVQFGANWTL-SQQOAYDSSA-N	C22H31NO3	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C	Napelline-type diterpenoid alkaloids	192.4667658
Songorine|C08707	378.2050941	-1	[M+Na-2H]-	CBOSLVQFGANWTL-SQQOAYDSSA-N	C22H31NO3	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C	Napelline-type diterpenoid alkaloids	192.3910864
Songorine|C08707	402.2285941	-1	[M+HCOO]-	CBOSLVQFGANWTL-SQQOAYDSSA-N	C22H31NO3	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C	Napelline-type diterpenoid alkaloids	192.4554122
Spiradine A|C08708	310.1812292	-1	[M-H]-	YWJLOJZDBLDKSA-MLJITFGKSA-N	C20H25NO2	C[C@@]12CCC[C@]34[C@@H]1[C@]5(C[C@]67[C@H]3C(=O)[C@H](CC6C4N5C2)C(=C)C7)O	Hetisine-type diterpenoid alkaloids	185.1174886
Spiradine A|C08708	332.1632292	-1	[M+Na-2H]-	YWJLOJZDBLDKSA-MLJITFGKSA-N	C20H25NO2	C[C@@]12CCC[C@]34[C@@H]1[C@]5(C[C@]67[C@H]3C(=O)[C@H](CC6C4N5C2)C(=C)C7)O	Hetisine-type diterpenoid alkaloids	184.4624101
Spiradine A|C08708	356.1867292	-1	[M+HCOO]-	YWJLOJZDBLDKSA-MLJITFGKSA-N	C20H25NO2	C[C@@]12CCC[C@]34[C@@H]1[C@]5(C[C@]67[C@H]3C(=O)[C@H](CC6C4N5C2)C(=C)C7)O	Hetisine-type diterpenoid alkaloids	183.8847846
Spiramine A|C08709	398.2336588	-1	[M-H]-	ZPELMDXCJZDIBP-OWOZRORESA-N	C24H33NO4	CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]13[C@@H](C2)[C@]45CCC[C@@]6([C@H]4C[C@H]3O[C@H]5N7[C@@H]6OCC7)C	Atisane diterpenoids	197.3662205
Spiramine A|C08709	420.2156588	-1	[M+Na-2H]-	ZPELMDXCJZDIBP-OWOZRORESA-N	C24H33NO4	CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]13[C@@H](C2)[C@]45CCC[C@@]6([C@H]4C[C@H]3O[C@H]5N7[C@@H]6OCC7)C	Atisane diterpenoids	197.6127793
Spiramine A|C08709	444.2391588	-1	[M+HCOO]-	ZPELMDXCJZDIBP-OWOZRORESA-N	C24H33NO4	CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]13[C@@H](C2)[C@]45CCC[C@@]6([C@H]4C[C@H]3O[C@H]5N7[C@@H]6OCC7)C	Atisane diterpenoids	198.0362101
Spirasine I|C08710	354.207444	-1	[M-H]-	BDYVYNKEWLPLCY-SRCHUMBQSA-N	C22H29NO3	CC1=C[C@@]23CC(=O)[C@@H]4[C@]5(CCC[C@@]46[C@@]2(C[C@@H]1CC3[C@H]6N7C5OCC7)O)C	Atisane diterpenoids	192.857793
Spirasine I|C08710	376.189444	-1	[M+Na-2H]-	BDYVYNKEWLPLCY-SRCHUMBQSA-N	C22H29NO3	CC1=C[C@@]23CC(=O)[C@@H]4[C@]5(CCC[C@@]46[C@@]2(C[C@@H]1CC3[C@H]6N7C5OCC7)O)C	Atisane diterpenoids	192.5443326
Spirasine I|C08710	400.212944	-1	[M+HCOO]-	BDYVYNKEWLPLCY-SRCHUMBQSA-N	C22H29NO3	CC1=C[C@@]23CC(=O)[C@@H]4[C@]5(CCC[C@@]46[C@@]2(C[C@@H]1CC3[C@H]6N7C5OCC7)O)C	Atisane diterpenoids	192.3484023
Spiredine|C08711	352.1917939	-1	[M-H]-	SMCYLHSXVDDYCA-UXTSAHMASA-N	C22H27NO3	C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5[C@H]4N7C2OCC7)C(=C)C6	Atisane diterpenoids	191.6444439
Spiredine|C08711	374.1737939	-1	[M+Na-2H]-	SMCYLHSXVDDYCA-UXTSAHMASA-N	C22H27NO3	C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5[C@H]4N7C2OCC7)C(=C)C6	Atisane diterpenoids	191.2269599
Spiredine|C08711	398.1972939	-1	[M+HCOO]-	SMCYLHSXVDDYCA-UXTSAHMASA-N	C22H27NO3	C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5[C@H]4N7C2OCC7)C(=C)C6	Atisane diterpenoids	190.9161928
Staphidine|C08712	605.4476149	-1	[M-H]-	MIQIFBIWUBAPTB-WNRLEAPDSA-N	C42H58N2O	C[C@@]12CCC[C@]34[C@@H]1CC[C@]56[C@H]3C[C@H](CC5C4N(C2)C)[C@@]7(C6)CC[C@@]89[C@H]1C8C[C@]2([C@@H]9O7)CCC3=C(C2=C1)C[C@@H]1C[C@]3(CN(C1)C)C	Triterpenoids	207.362719
Staphidine|C08712	627.4296149	-1	[M+Na-2H]-	MIQIFBIWUBAPTB-WNRLEAPDSA-N	C42H58N2O	C[C@@]12CCC[C@]34[C@@H]1CC[C@]56[C@H]3C[C@H](CC5C4N(C2)C)[C@@]7(C6)CC[C@@]89[C@H]1C8C[C@]2([C@@H]9O7)CCC3=C(C2=C1)C[C@@H]1C[C@]3(CN(C1)C)C	Triterpenoids	211.0227202
Staphidine|C08712	651.4531149	-1	[M+HCOO]-	MIQIFBIWUBAPTB-WNRLEAPDSA-N	C42H58N2O	C[C@@]12CCC[C@]34[C@@H]1CC[C@]56[C@H]3C[C@H](CC5C4N(C2)C)[C@@]7(C6)CC[C@@]89[C@H]1C8C[C@]2([C@@H]9O7)CCC3=C(C2=C1)C[C@@H]1C[C@]3(CN(C1)C)C	Triterpenoids	215.1709082
Talatizamine|C08713	420.2755237	-1	[M-H]-	BDCURAWBZJMFIK-FLDLCTCNSA-N	C24H39NO5	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC	Aconitane-type diterpenoid alkaloids	202.8564436
Talatizamine|C08713	442.2575237	-1	[M+Na-2H]-	BDCURAWBZJMFIK-FLDLCTCNSA-N	C24H39NO5	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC	Aconitane-type diterpenoid alkaloids	203.5083209
Talatizamine|C08713	466.2810237	-1	[M+HCOO]-	BDCURAWBZJMFIK-FLDLCTCNSA-N	C24H39NO5	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC	Aconitane-type diterpenoid alkaloids	204.3766592
Thalicsessine|C08714	368.1867086	-1	[M-H]-	SOOGRVQQQMCVQZ-YVFUZPLQSA-N	C22H27NO4	C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5C4N(C2=O)CCO)C(=C)C6	Atisane diterpenoids	193.4847596
Thalicsessine|C08714	390.1687086	-1	[M+Na-2H]-	SOOGRVQQQMCVQZ-YVFUZPLQSA-N	C22H27NO4	C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5C4N(C2=O)CCO)C(=C)C6	Atisane diterpenoids	193.2220188
Thalicsessine|C08714	414.1922086	-1	[M+HCOO]-	SOOGRVQQQMCVQZ-YVFUZPLQSA-N	C22H27NO4	C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5C4N(C2=O)CCO)C(=C)C6	Atisane diterpenoids	193.082742
Tricornine|C08715	508.2915677	-1	[M-H]-	STJQAAPRZLERIZ-VEUWJJFUSA-N	C27H43NO8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C	Aconitane-type diterpenoid alkaloids	217.7039774
Tricornine|C08715	530.2735677	-1	[M+Na-2H]-	STJQAAPRZLERIZ-VEUWJJFUSA-N	C27H43NO8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C	Aconitane-type diterpenoid alkaloids	219.2574981
Tricornine|C08715	554.2970677	-1	[M+HCOO]-	STJQAAPRZLERIZ-VEUWJJFUSA-N	C27H43NO8	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C	Aconitane-type diterpenoid alkaloids	221.1112319
Malvidin|C08716	330.0744779	-1	[M-H]-	KZMACGJDUUWFCH-UHFFFAOYSA-O	C17H15O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	3'-O-methylated flavonoids	177.9406923
Malvidin|C08716	352.0564779	-1	[M+Na-2H]-	KZMACGJDUUWFCH-UHFFFAOYSA-O	C17H15O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	3'-O-methylated flavonoids	177.4884377
Malvidin|C08716	376.0799779	-1	[M+HCOO]-	KZMACGJDUUWFCH-UHFFFAOYSA-O	C17H15O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	3'-O-methylated flavonoids	177.1332975
Silychristin|C08717	481.1139971	-1	[M-H]-	BMLIIPOXVWESJG-LMBCONBSSA-N	C25H22O10	COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O	2-arylbenzofuran flavonoids	214.4122952
Silychristin|C08717	503.0959971	-1	[M+Na-2H]-	BMLIIPOXVWESJG-LMBCONBSSA-N	C25H22O10	COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O	2-arylbenzofuran flavonoids	215.3505435
Silychristin|C08717	527.1194971	-1	[M+HCOO]-	BMLIIPOXVWESJG-LMBCONBSSA-N	C25H22O10	COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O	2-arylbenzofuran flavonoids	216.5431694
Malvin|C08718	654.1801249	-1	[M-H]-	CILLXFBAACIQNS-BTXJZROQSA-O	C29H35O17	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Anthocyanidin-5-O-glycosides	238.1305174
Malvin|C08718	676.1621249	-1	[M+Na-2H]-	CILLXFBAACIQNS-BTXJZROQSA-O	C29H35O17	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Anthocyanidin-5-O-glycosides	240.8635027
Malvin|C08718	700.1856249	-1	[M+HCOO]-	CILLXFBAACIQNS-BTXJZROQSA-O	C29H35O17	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Anthocyanidin-5-O-glycosides	243.99172
Sophoranone|C08719	459.2540599	-1	[M-H]-	IORSRBKNYXPSDO-NDEPHWFRSA-N	C30H36O4	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C	8-prenylated flavanones	207.7965341
Sophoranone|C08719	481.2360599	-1	[M+Na-2H]-	IORSRBKNYXPSDO-NDEPHWFRSA-N	C30H36O4	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C	8-prenylated flavanones	208.2408467
Sophoranone|C08719	505.2595599	-1	[M+HCOO]-	IORSRBKNYXPSDO-NDEPHWFRSA-N	C30H36O4	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C	8-prenylated flavanones	208.9088667
Maritimetin|C08720	285.0404381	-1	[M-H]-	PNIFOHGQPKXLJE-SDQBBNPISA-N	C15H10O6	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O	Aurone flavonoids	164.2809397
Maritimetin|C08720	307.0224381	-1	[M+Na-2H]-	PNIFOHGQPKXLJE-SDQBBNPISA-N	C15H10O6	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O	Aurone flavonoids	163.6188439
Maritimetin|C08720	331.0459381	-1	[M+HCOO]-	PNIFOHGQPKXLJE-SDQBBNPISA-N	C15H10O6	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O	Aurone flavonoids	163.0235191
4,5-Methylenedioxy-6-hydroxyaurone|C08722	281.0455235	-1	[M-H]-	KLYHONUCJQKOKE-SDQBBNPISA-N	C16H10O5	C1OC2=C(C=C3C(=C2O1)C(=O)/C(=C/C4=CC=CC=C4)/O3)O	Aurone flavonoids	166.2694344
4,5-Methylenedioxy-6-hydroxyaurone|C08722	303.0275235	-1	[M+Na-2H]-	KLYHONUCJQKOKE-SDQBBNPISA-N	C16H10O5	C1OC2=C(C=C3C(=C2O1)C(=O)/C(=C/C4=CC=CC=C4)/O3)O	Aurone flavonoids	165.3088288
4,5-Methylenedioxy-6-hydroxyaurone|C08722	327.0510235	-1	[M+HCOO]-	KLYHONUCJQKOKE-SDQBBNPISA-N	C16H10O5	C1OC2=C(C=C3C(=C2O1)C(=O)/C(=C/C4=CC=CC=C4)/O3)O	Aurone flavonoids	164.3870457
Monardaein|C08723	912.1965629	-1	[M-H]-	HOQNHEQPPFYHLF-QBMVVDGVSA-O	C42H41O23	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	269.994878
Monardaein|C08723	934.1785629	-1	[M+Na-2H]-	HOQNHEQPPFYHLF-QBMVVDGVSA-O	C42H41O23	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	274.8478453
Monardaein|C08723	958.2020629	-1	[M+HCOO]-	HOQNHEQPPFYHLF-QBMVVDGVSA-O	C42H41O23	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	280.2017354
Okanin|C08724	287.0560882	-1	[M-H]-	GSBNFGRTUCCBTK-DAFODLJHSA-N	C15H12O6	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O)O	2'-Hydroxychalcones	164.2929966
Okanin|C08724	309.0380882	-1	[M+Na-2H]-	GSBNFGRTUCCBTK-DAFODLJHSA-N	C15H12O6	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O)O	2'-Hydroxychalcones	163.9366253
Okanin|C08724	333.0615882	-1	[M+HCOO]-	GSBNFGRTUCCBTK-DAFODLJHSA-N	C15H12O6	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O)O	2'-Hydroxychalcones	163.6767969
Pelargonin|C08725	594.1589955	-1	[M-H]-	SLCKJKWFULXZBD-ZOTFFYTFSA-O	C27H31O15	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Anthocyanidin-5-O-glycosides	225.0053783
Pelargonin|C08725	616.1409955	-1	[M+Na-2H]-	SLCKJKWFULXZBD-ZOTFFYTFSA-O	C27H31O15	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Anthocyanidin-5-O-glycosides	226.961028
Pelargonin|C08725	640.1644955	-1	[M+HCOO]-	SLCKJKWFULXZBD-ZOTFFYTFSA-O	C27H31O15	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Anthocyanidin-5-O-glycosides	229.2511504
Peonidin|C08726	335.0327659	-1	[M-H]-	OGBSHLKSHNAPEW-UHFFFAOYSA-N	C16H13ClO6	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O.[Cl-]	3'-O-methylated flavonoids	174.1818371
Peonidin|C08726	357.0147659	-1	[M+Na-2H]-	OGBSHLKSHNAPEW-UHFFFAOYSA-N	C16H13ClO6	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O.[Cl-]	3'-O-methylated flavonoids	174.1808107
Peonidin|C08726	381.0382659	-1	[M+HCOO]-	OGBSHLKSHNAPEW-UHFFFAOYSA-N	C16H13ClO6	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O.[Cl-]	3'-O-methylated flavonoids	174.3148469
Petunidin|C08727	351.0276805	-1	[M-H]-	QULMBDNPZCFSPR-UHFFFAOYSA-N	C16H13ClO7	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]	3'-O-methylated flavonoids	176.5701738
Petunidin|C08727	373.0096805	-1	[M+Na-2H]-	QULMBDNPZCFSPR-UHFFFAOYSA-N	C16H13ClO7	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]	3'-O-methylated flavonoids	176.5620734
Petunidin|C08727	397.0331805	-1	[M+HCOO]-	QULMBDNPZCFSPR-UHFFFAOYSA-N	C16H13ClO7	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]	3'-O-methylated flavonoids	176.690886
Riccionidin A|C08728	284.0326131	-1	[M-H]-	MTJMCDKXNOATIZ-UHFFFAOYSA-O	C15H9O6	C1=C2C=C(C(=CC2=[O+]C3=C1OC4=CC(=CC(=C43)O)O)O)O	1-benzopyrans	165.1242279
Riccionidin A|C08728	306.0146131	-1	[M+Na-2H]-	MTJMCDKXNOATIZ-UHFFFAOYSA-O	C15H9O6	C1=C2C=C(C(=CC2=[O+]C3=C1OC4=CC(=CC(=C43)O)O)O)O	1-benzopyrans	164.1182307
Riccionidin A|C08728	330.0381131	-1	[M+HCOO]-	MTJMCDKXNOATIZ-UHFFFAOYSA-O	C15H9O6	C1=C2C=C(C(=CC2=[O+]C3=C1OC4=CC(=CC(=C43)O)O)O)O	1-benzopyrans	163.1465477
Rosinidin|C08729	314.0795633	-1	[M-H]-	GNONHFYAESLOCB-UHFFFAOYSA-O	C17H15O6	COC1=CC2=[O+]C(=C(C=C2C(=C1)O)O)C3=CC(=C(C=C3)O)OC	7-O-methylated flavonoids	175.1868875
Rosinidin|C08729	336.0615633	-1	[M+Na-2H]-	GNONHFYAESLOCB-UHFFFAOYSA-O	C17H15O6	COC1=CC2=[O+]C(=C(C=C2C(=C1)O)O)C3=CC(=C(C=C3)O)OC	7-O-methylated flavonoids	174.6533616
Rosinidin|C08729	360.0850633	-1	[M+HCOO]-	GNONHFYAESLOCB-UHFFFAOYSA-O	C17H15O6	COC1=CC2=[O+]C(=C(C=C2C(=C1)O)O)C3=CC(=C(C=C3)O)OC	7-O-methylated flavonoids	174.208082
Sulphuretin|C08730	269.0455235	-1	[M-H]-	RGNXWPVNPFAADO-NSIKDUERSA-N	C15H10O5	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O	Aurone flavonoids	161.6866301
Sulphuretin|C08730	291.0275235	-1	[M+Na-2H]-	RGNXWPVNPFAADO-NSIKDUERSA-N	C15H10O5	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O	Aurone flavonoids	161.0056088
Sulphuretin|C08730	315.0510235	-1	[M+HCOO]-	RGNXWPVNPFAADO-NSIKDUERSA-N	C15H10O5	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O	Aurone flavonoids	160.3864119
Xenognosin A|C08731	255.1026445	-1	[M-H]-	LOHIEGDVOARVPJ-NSCUHMNNSA-N	C16H16O3	COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O	Cinnamylphenols	161.9855561
Xenognosin A|C08731	277.0846445	-1	[M+Na-2H]-	LOHIEGDVOARVPJ-NSCUHMNNSA-N	C16H16O3	COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O	Cinnamylphenols	161.6567747
Xenognosin A|C08731	301.1081445	-1	[M+HCOO]-	LOHIEGDVOARVPJ-NSCUHMNNSA-N	C16H16O3	COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O	Cinnamylphenols	161.4236139
Albafuran A|C08732	377.1758095	-1	[M-H]-	KGOOVUKZICPAIZ-FRKPEAEDSA-N	C24H26O4	CC(=CCC/C(=C/CC1=C(C=C(C=C1C2=CC3=C(O2)C=C(C=C3)O)O)O)/C)C	2-arylbenzofuran flavonoids	191.4870797
Albafuran A|C08732	399.1578095	-1	[M+Na-2H]-	KGOOVUKZICPAIZ-FRKPEAEDSA-N	C24H26O4	CC(=CCC/C(=C/CC1=C(C=C(C=C1C2=CC3=C(O2)C=C(C=C3)O)O)O)/C)C	2-arylbenzofuran flavonoids	191.371514
Albafuran A|C08732	423.1813095	-1	[M+HCOO]-	KGOOVUKZICPAIZ-FRKPEAEDSA-N	C24H26O4	CC(=CCC/C(=C/CC1=C(C=C(C=C1C2=CC3=C(O2)C=C(C=C3)O)O)O)/C)C	2-arylbenzofuran flavonoids	191.4143061
Ammeline|C08733	126.0421098	-1	[M-H]-	MASBWURJQFFLOO-UHFFFAOYSA-N	C3H5N5O	C1(=NC(=O)N=C(N1)N)N	Triazinones	119.070588
Ammeline|C08733	148.0241098	-1	[M+Na-2H]-	MASBWURJQFFLOO-UHFFFAOYSA-N	C3H5N5O	C1(=NC(=O)N=C(N1)N)N	Triazinones	121.3071742
Ammeline|C08733	172.0476098	-1	[M+HCOO]-	MASBWURJQFFLOO-UHFFFAOYSA-N	C3H5N5O	C1(=NC(=O)N=C(N1)N)N	Triazinones	123.7925255
Ammelide|C08734	127.0261254	-1	[M-H]-	YSKUZVBSHIWEFK-UHFFFAOYSA-N	C3H4N4O2	C1(=NC(=O)NC(=O)N1)N	Triazinones	119.2885522
Ammelide|C08734	149.0081254	-1	[M+Na-2H]-	YSKUZVBSHIWEFK-UHFFFAOYSA-N	C3H4N4O2	C1(=NC(=O)NC(=O)N1)N	Triazinones	121.5178576
Ammelide|C08734	173.0316254	-1	[M+HCOO]-	YSKUZVBSHIWEFK-UHFFFAOYSA-N	C3H4N4O2	C1(=NC(=O)NC(=O)N1)N	Triazinones	123.9945871
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine|C08735	144.9922384	-1	[M-H]-	GHCVXTFBVDVFGE-UHFFFAOYSA-N	C3H3ClN4O	C1(=NC(=O)N=C(N1)Cl)N	Triazinones	122.4397602
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine|C08735	166.9742384	-1	[M+Na-2H]-	GHCVXTFBVDVFGE-UHFFFAOYSA-N	C3H3ClN4O	C1(=NC(=O)N=C(N1)Cl)N	Triazinones	124.7164809
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine|C08735	190.9977384	-1	[M+HCOO]-	GHCVXTFBVDVFGE-UHFFFAOYSA-N	C3H3ClN4O	C1(=NC(=O)N=C(N1)Cl)N	Triazinones	127.2463579
6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione|C08736	145.976254	-1	[M-H]-	YDHNHFNGJCKAIZ-UHFFFAOYSA-N	C3H2ClN3O2	C1(=O)NC(=NC(=O)N1)Cl	Chloro-s-triazines	121.7402244
6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione|C08736	167.958254	-1	[M+Na-2H]-	YDHNHFNGJCKAIZ-UHFFFAOYSA-N	C3H2ClN3O2	C1(=O)NC(=NC(=O)N1)Cl	Chloro-s-triazines	123.9783935
6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione|C08736	191.981754	-1	[M+HCOO]-	YDHNHFNGJCKAIZ-UHFFFAOYSA-N	C3H2ClN3O2	C1(=O)NC(=NC(=O)N1)Cl	Chloro-s-triazines	126.4653871
Melamine|C08737	125.0580942	-1	[M-H]-	JDSHMPZPIAZGSV-UHFFFAOYSA-N	C3H6N6	C1(=NC(=NC(=N1)N)N)N	1,3,5-triazines	120.2299692
Melamine|C08737	147.0400942	-1	[M+Na-2H]-	JDSHMPZPIAZGSV-UHFFFAOYSA-N	C3H6N6	C1(=NC(=NC(=N1)N)N)N	1,3,5-triazines	122.5233117
Melamine|C08737	171.0635942	-1	[M+HCOO]-	JDSHMPZPIAZGSV-UHFFFAOYSA-N	C3H6N6	C1(=NC(=NC(=N1)N)N)N	1,3,5-triazines	125.0715423
Albanol A|C08738	561.155468	-1	[M-H]-	MJJWBJFYYRAYKU-OPKNDJPNSA-N	C34H26O8	CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=C2C(=CC(=C5)C6=CC7=C(O6)C=C(C=C7)O)O)C8=C(C=C(C=C8)O)O	2-arylbenzofuran flavonoids	221.2432002
Albanol A|C08738	583.137468	-1	[M+Na-2H]-	MJJWBJFYYRAYKU-OPKNDJPNSA-N	C34H26O8	CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=C2C(=CC(=C5)C6=CC7=C(O6)C=C(C=C7)O)O)C8=C(C=C(C=C8)O)O	2-arylbenzofuran flavonoids	222.0016202
Albanol A|C08738	607.160968	-1	[M+HCOO]-	MJJWBJFYYRAYKU-OPKNDJPNSA-N	C34H26O8	CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=C2C(=CC(=C5)C6=CC7=C(O6)C=C(C=C7)O)O)C8=C(C=C(C=C8)O)O	2-arylbenzofuran flavonoids	223.0083282
alpha-Cotonefuran|C08739	289.0717383	-1	[M-H]-	SHQNKPHNRFEQQD-UHFFFAOYSA-N	C15H14O6	COC1=C(C=CC2=C1OC3=C(C(=C(C=C23)O)OC)OC)O	Dibenzofurans	168.5121876
alpha-Cotonefuran|C08739	311.0537383	-1	[M+Na-2H]-	SHQNKPHNRFEQQD-UHFFFAOYSA-N	C15H14O6	COC1=C(C=CC2=C1OC3=C(C(=C(C=C23)O)OC)OC)O	Dibenzofurans	167.9988284
alpha-Cotonefuran|C08739	335.0772383	-1	[M+HCOO]-	SHQNKPHNRFEQQD-UHFFFAOYSA-N	C15H14O6	COC1=C(C=CC2=C1OC3=C(C(=C(C=C23)O)OC)OC)O	Dibenzofurans	167.5599224
beta-Cotonefuran|C08740	303.0873884	-1	[M-H]-	NUNJCHKNADZUSZ-UHFFFAOYSA-N	C16H16O6	COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC	Dibenzofurans	173.8564013
beta-Cotonefuran|C08740	325.0693884	-1	[M+Na-2H]-	NUNJCHKNADZUSZ-UHFFFAOYSA-N	C16H16O6	COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC	Dibenzofurans	173.4207478
beta-Cotonefuran|C08740	349.0928884	-1	[M+HCOO]-	NUNJCHKNADZUSZ-UHFFFAOYSA-N	C16H16O6	COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC	Dibenzofurans	173.0710668
Dehydrotremetone|C08741	199.0764297	-1	[M-H]-	DMYZBECNVZSNRN-UHFFFAOYSA-N	C13H12O2	CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C	Benzofurans	145.7773274
Dehydrotremetone|C08741	221.0584297	-1	[M+Na-2H]-	DMYZBECNVZSNRN-UHFFFAOYSA-N	C13H12O2	CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C	Benzofurans	145.7743838
Dehydrotremetone|C08741	245.0819297	-1	[M+HCOO]-	DMYZBECNVZSNRN-UHFFFAOYSA-N	C13H12O2	CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C	Benzofurans	145.8711246
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran|C08742	289.0717383	-1	[M-H]-	BUJOWQKLLDUNTC-UHFFFAOYSA-N	C15H14O6	COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O	Dibenzofurans	168.9818455
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran|C08742	311.0537383	-1	[M+Na-2H]-	BUJOWQKLLDUNTC-UHFFFAOYSA-N	C15H14O6	COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O	Dibenzofurans	168.4884043
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran|C08742	335.0772383	-1	[M+HCOO]-	BUJOWQKLLDUNTC-UHFFFAOYSA-N	C15H14O6	COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O	Dibenzofurans	168.0723993
Eriobofuran|C08743	243.066259	-1	[M-H]-	IPAVEOUAXMIIKX-UHFFFAOYSA-N	C14H12O4	COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O	Dibenzofurans	157.1676064
Eriobofuran|C08743	265.048259	-1	[M+Na-2H]-	IPAVEOUAXMIIKX-UHFFFAOYSA-N	C14H12O4	COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O	Dibenzofurans	156.6092872
Eriobofuran|C08743	289.071759	-1	[M+HCOO]-	IPAVEOUAXMIIKX-UHFFFAOYSA-N	C14H12O4	COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O	Dibenzofurans	156.1086702
Dihydroeuparin|C08744	217.0869944	-1	[M-H]-	FHJSLVLVJPGFRY-GFCCVEGCSA-N	C13H14O3	CC(=C)[C@H]1CC2=C(O1)C=C(C(=C2)C(=O)C)O	Acetophenones	151.7722806
Dihydroeuparin|C08744	239.0689944	-1	[M+Na-2H]-	FHJSLVLVJPGFRY-GFCCVEGCSA-N	C13H14O3	CC(=C)[C@H]1CC2=C(O1)C=C(C(=C2)C(=O)C)O	Acetophenones	151.8306629
Dihydroeuparin|C08744	263.0924944	-1	[M+HCOO]-	FHJSLVLVJPGFRY-GFCCVEGCSA-N	C13H14O3	CC(=C)[C@H]1CC2=C(O1)C=C(C(=C2)C(=O)C)O	Acetophenones	151.999961
Lithospermic acid|C08745	537.1038263	-1	[M-H]-	UJZQBMQZMKFSRV-UJVFRBSWSA-N	C27H22O12	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	2-arylbenzofuran flavonoids	216.5121516
Lithospermic acid|C08745	559.0858263	-1	[M+Na-2H]-	UJZQBMQZMKFSRV-UJVFRBSWSA-N	C27H22O12	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	2-arylbenzofuran flavonoids	217.6115664
Lithospermic acid|C08745	583.1093263	-1	[M+HCOO]-	UJZQBMQZMKFSRV-UJVFRBSWSA-N	C27H22O12	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	2-arylbenzofuran flavonoids	218.9737365
Ailanthinone|C08746	477.2129829	-1	[M-H]-	GCIFFNDSOLTCAI-FPUKFSPFSA-N	C25H34O9	CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C	Quassinoids	209.7326258
Ailanthinone|C08746	499.1949829	-1	[M+Na-2H]-	GCIFFNDSOLTCAI-FPUKFSPFSA-N	C25H34O9	CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C	Quassinoids	210.8573131
Ailanthinone|C08746	523.2184829	-1	[M+HCOO]-	GCIFFNDSOLTCAI-FPUKFSPFSA-N	C25H34O9	CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C	Quassinoids	212.2423071
Ailanthone|C08747	375.1449033	-1	[M-H]-	WBBVXGHSWZIJST-RLQYZCPESA-N	C20H24O7	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O	Quassinoids	191.2754826
Ailanthone|C08747	397.1269033	-1	[M+Na-2H]-	WBBVXGHSWZIJST-RLQYZCPESA-N	C20H24O7	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O	Quassinoids	191.1594005
Ailanthone|C08747	421.1504033	-1	[M+HCOO]-	WBBVXGHSWZIJST-RLQYZCPESA-N	C20H24O7	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O	Quassinoids	191.1780062
Azadirachtin A|C08748	719.2556357	-1	[M-H]-	FTNJWQUOZFUQQJ-NDAWSKJSSA-N	C35H44O16	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	Limonoids	250.081952
Azadirachtin A|C08748	741.2376357	-1	[M+Na-2H]-	FTNJWQUOZFUQQJ-NDAWSKJSSA-N	C35H44O16	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	Limonoids	253.6155262
Azadirachtin A|C08748	765.2611357	-1	[M+HCOO]-	FTNJWQUOZFUQQJ-NDAWSKJSSA-N	C35H44O16	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	Limonoids	257.6021126
Bruceantin|C08749	547.2184623	-1	[M-H]-	IRQXZTBHNKVIRL-GOTQHHPNSA-N	C28H36O11	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	220.6067858
Bruceantin|C08749	569.2004623	-1	[M+Na-2H]-	IRQXZTBHNKVIRL-GOTQHHPNSA-N	C28H36O11	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	222.5557281
Bruceantin|C08749	593.2239623	-1	[M+HCOO]-	IRQXZTBHNKVIRL-GOTQHHPNSA-N	C28H36O11	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	224.8371298
Bruceantinol|C08750	605.2239416	-1	[M-H]-	SREUSBYRKOPNJK-AJPRWBMOSA-N	C30H38O13	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	230.5378086
Bruceantinol|C08750	627.2059416	-1	[M+Na-2H]-	SREUSBYRKOPNJK-AJPRWBMOSA-N	C30H38O13	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	233.1752835
Bruceantinol|C08750	651.2294416	-1	[M+HCOO]-	SREUSBYRKOPNJK-AJPRWBMOSA-N	C30H38O13	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	236.2005794
Bruceine B|C08751	479.1558619	-1	[M-H]-	YDWODLQEUPYKGJ-LZFWDZGBSA-N	C23H28O11	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	210.1471591
Bruceine B|C08751	501.1378619	-1	[M+Na-2H]-	YDWODLQEUPYKGJ-LZFWDZGBSA-N	C23H28O11	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	210.8728193
Bruceine B|C08751	525.1613619	-1	[M+HCOO]-	YDWODLQEUPYKGJ-LZFWDZGBSA-N	C23H28O11	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	211.8203501
Bruceine D|C08752	409.1503826	-1	[M-H]-	JBDMZGKDLMGOFR-KQSRGDCESA-N	C20H26O9	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O	Quassinoids	198.0699831
Bruceine D|C08752	431.1323826	-1	[M+Na-2H]-	JBDMZGKDLMGOFR-KQSRGDCESA-N	C20H26O9	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O	Quassinoids	198.0320521
Bruceine D|C08752	455.1558826	-1	[M+HCOO]-	JBDMZGKDLMGOFR-KQSRGDCESA-N	C20H26O9	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O	Quassinoids	198.1408017
Bruceoside A|C08753	681.2399856	-1	[M-H]-	AKSGLPBROCFVSE-TUHDNREHSA-N	C32H42O16	C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC	Quassinoids	239.4126151
Bruceoside A|C08753	703.2219856	-1	[M+Na-2H]-	AKSGLPBROCFVSE-TUHDNREHSA-N	C32H42O16	C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC	Quassinoids	242.5178243
Bruceoside A|C08753	727.2454856	-1	[M+HCOO]-	AKSGLPBROCFVSE-TUHDNREHSA-N	C32H42O16	C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC	Quassinoids	246.0432757
Brusatol|C08754	519.1871621	-1	[M-H]-	ZZZYHIMVKOHVIH-VILODJCFSA-N	C26H32O11	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	216.39873
Brusatol|C08754	541.1691621	-1	[M+Na-2H]-	ZZZYHIMVKOHVIH-VILODJCFSA-N	C26H32O11	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	217.8491159
Brusatol|C08754	565.1926621	-1	[M+HCOO]-	ZZZYHIMVKOHVIH-VILODJCFSA-N	C26H32O11	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	219.5878247
Castelanone|C08755	477.2129829	-1	[M-H]-	XYGCQTNZODZWCL-RWTXECNMSA-N	C25H34O9	C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)C	Quassinoids	209.368289
Castelanone|C08755	499.1949829	-1	[M+Na-2H]-	XYGCQTNZODZWCL-RWTXECNMSA-N	C25H34O9	C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)C	Quassinoids	210.5378955
Castelanone|C08755	523.2184829	-1	[M+HCOO]-	XYGCQTNZODZWCL-RWTXECNMSA-N	C25H34O9	C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)C	Quassinoids	211.9716387
Chaparrin|C08756	379.1762035	-1	[M-H]-	SYRCAVSNPCUQCQ-ZKNGBWAJSA-N	C20H28O7	C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)O	Quassinoids	192.95837
Chaparrin|C08756	401.1582035	-1	[M+Na-2H]-	SYRCAVSNPCUQCQ-ZKNGBWAJSA-N	C20H28O7	C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)O	Quassinoids	193.0474515
Chaparrin|C08756	425.1817035	-1	[M+HCOO]-	SYRCAVSNPCUQCQ-ZKNGBWAJSA-N	C20H28O7	C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)O	Quassinoids	193.2922981
Chaparrinone|C08757	377.1605534	-1	[M-H]-	VLYMLZRDCSQUQF-RZUZYEBMSA-N	C20H26O7	C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O	Quassinoids	192.5877909
Chaparrinone|C08757	399.1425534	-1	[M+Na-2H]-	VLYMLZRDCSQUQF-RZUZYEBMSA-N	C20H26O7	C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O	Quassinoids	192.5772753
Chaparrinone|C08757	423.1660534	-1	[M+HCOO]-	VLYMLZRDCSQUQF-RZUZYEBMSA-N	C20H26O7	C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O	Quassinoids	192.7123068
Chaparrolide|C08758	365.1969389	-1	[M-H]-	KBORUIMKALHADL-DXKQOFSOSA-N	C20H30O6	C[C@@H]1C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)[C@H]([C@@H]([C@@H]4CC(=O)O3)C)O)C)C)O)O	Quassinoids	191.212433
Chaparrolide|C08758	387.1789389	-1	[M+Na-2H]-	KBORUIMKALHADL-DXKQOFSOSA-N	C20H30O6	C[C@@H]1C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)[C@H]([C@@H]([C@@H]4CC(=O)O3)C)O)C)C)O)O	Quassinoids	191.5527576
Chaparrolide|C08758	411.2024389	-1	[M+HCOO]-	KBORUIMKALHADL-DXKQOFSOSA-N	C20H30O6	C[C@@H]1C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)[C@H]([C@@H]([C@@H]4CC(=O)O3)C)O)C)C)O)O	Quassinoids	192.0706998
Eurycomalactone|C08759	347.1499887	-1	[M-H]-	OGHYZHNTIINXEO-MGBQOKOWSA-N	C19H24O6	C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC(=O)[C@H]4O)C)C)O	Steroid lactones	187.2857239
Eurycomalactone|C08759	369.1319887	-1	[M+Na-2H]-	OGHYZHNTIINXEO-MGBQOKOWSA-N	C19H24O6	C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC(=O)[C@H]4O)C)C)O	Steroid lactones	187.2683679
Eurycomalactone|C08759	393.1554887	-1	[M+HCOO]-	OGHYZHNTIINXEO-MGBQOKOWSA-N	C19H24O6	C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC(=O)[C@H]4O)C)C)O	Steroid lactones	187.3893857
Glaucarubin|C08760	495.2235476	-1	[M-H]-	LZKVXMYVBSNXER-YZPKDWIXSA-N	C25H36O10	CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](C=C5C)O)O)C)OC1=O)O)O)C)O	Quassinoids	213.4831962
Glaucarubin|C08760	517.2055476	-1	[M+Na-2H]-	LZKVXMYVBSNXER-YZPKDWIXSA-N	C25H36O10	CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](C=C5C)O)O)C)OC1=O)O)O)C)O	Quassinoids	214.7694803
Glaucarubin|C08760	541.2290476	-1	[M+HCOO]-	LZKVXMYVBSNXER-YZPKDWIXSA-N	C25H36O10	CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](C=C5C)O)O)C)OC1=O)O)O)C)O	Quassinoids	216.3315396
6-Methoxy-alpha-pyrufuran|C08761	303.0873884	-1	[M-H]-	ZUMWPOBUQWYISM-UHFFFAOYSA-N	C16H16O6	COC1=CC=CC2=C1OC3=C2C(=C(C(=C3OC)OC)O)OC	Dibenzofurans	173.8578918
6-Methoxy-alpha-pyrufuran|C08761	325.0693884	-1	[M+Na-2H]-	ZUMWPOBUQWYISM-UHFFFAOYSA-N	C16H16O6	COC1=CC=CC2=C1OC3=C2C(=C(C(=C3OC)OC)O)OC	Dibenzofurans	173.4215989
6-Methoxy-alpha-pyrufuran|C08761	349.0928884	-1	[M+HCOO]-	ZUMWPOBUQWYISM-UHFFFAOYSA-N	C16H16O6	COC1=CC=CC2=C1OC3=C2C(=C(C(=C3OC)OC)O)OC	Dibenzofurans	173.0712228
6-O-Methyleuparin|C08762	229.0869944	-1	[M-H]-	XFSSPJGVPRWHLS-UHFFFAOYSA-N	C14H14O3	CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C	Benzofurans	154.7893698
6-O-Methyleuparin|C08762	251.0689944	-1	[M+Na-2H]-	XFSSPJGVPRWHLS-UHFFFAOYSA-N	C14H14O3	CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C	Benzofurans	154.7021947
6-O-Methyleuparin|C08762	275.0924944	-1	[M+HCOO]-	XFSSPJGVPRWHLS-UHFFFAOYSA-N	C14H14O3	CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C	Benzofurans	154.716059
Glaucarubinone|C08763	493.2078976	-1	[M-H]-	WRBGCYVAJRRQKP-STDAJNJZSA-N	C25H34O10	CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)O	Quassinoids	213.3506012
Glaucarubinone|C08763	515.1898976	-1	[M+Na-2H]-	WRBGCYVAJRRQKP-STDAJNJZSA-N	C25H34O10	CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)O	Quassinoids	214.5270835
Glaucarubinone|C08763	539.2133976	-1	[M+HCOO]-	WRBGCYVAJRRQKP-STDAJNJZSA-N	C25H34O10	CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)O	Quassinoids	215.968814
Glaucarubolone|C08764	393.155468	-1	[M-H]-	FJHVIRYYVWNHSM-FOSMHHDRSA-N	C20H26O8	C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)O	Quassinoids	195.0428876
Glaucarubolone|C08764	415.137468	-1	[M+Na-2H]-	FJHVIRYYVWNHSM-FOSMHHDRSA-N	C20H26O8	C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)O	Quassinoids	195.0293955
Glaucarubolone|C08764	439.160968	-1	[M+HCOO]-	FJHVIRYYVWNHSM-FOSMHHDRSA-N	C20H26O8	C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)O	Quassinoids	195.1629666
Glycinoeclepin A|C08765	445.2231537	-1	[M-H]-	XOLYVYHBERHQBZ-FMNVCWJRSA-N	C25H34O7	C[C@H](CC(=O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)O)C)C	Heterocyclic fatty acids	210.7071226
Glycinoeclepin A|C08765	467.2051537	-1	[M+Na-2H]-	XOLYVYHBERHQBZ-FMNVCWJRSA-N	C25H34O7	C[C@H](CC(=O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)O)C)C	Heterocyclic fatty acids	212.1050044
Glycinoeclepin A|C08765	491.2286537	-1	[M+HCOO]-	XOLYVYHBERHQBZ-FMNVCWJRSA-N	C25H34O7	C[C@H](CC(=O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)O)C)C	Heterocyclic fatty acids	213.7949592
Harrisonin|C08766	515.1922475	-1	[M-H]-	DYNIRWNERRSOEV-HPGFDZHLSA-N	C27H32O10	C[C@@]12CC[C@@H]3[C@@]([C@]4(C(=O)C(O[C@]4([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)O)(C)/C=C\C(=O)OC	Limonoids	221.7763566
Harrisonin|C08766	537.1742475	-1	[M+Na-2H]-	DYNIRWNERRSOEV-HPGFDZHLSA-N	C27H32O10	C[C@@]12CC[C@@H]3[C@@]([C@]4(C(=O)C(O[C@]4([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)O)(C)/C=C\C(=O)OC	Limonoids	223.3479527
Harrisonin|C08766	561.1977475	-1	[M+HCOO]-	DYNIRWNERRSOEV-HPGFDZHLSA-N	C27H32O10	C[C@@]12CC[C@@H]3[C@@]([C@]4(C(=O)C(O[C@]4([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)O)(C)/C=C\C(=O)OC	Limonoids	225.2241473
12alpha-Hydroxyamoorstatin|C08767	531.2235476	-1	[M-H]-	PUNWVWPDKCBXSA-RMOQNIQOSA-N	C28H36O10	CC(=O)O[C@@H]1C[C@@H]([C@@]23COC([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C)O)O	Limonoids	220.6640354
12alpha-Hydroxyamoorstatin|C08767	553.2055476	-1	[M+Na-2H]-	PUNWVWPDKCBXSA-RMOQNIQOSA-N	C28H36O10	CC(=O)O[C@@H]1C[C@@H]([C@@]23COC([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C)O)O	Limonoids	222.3133432
12alpha-Hydroxyamoorstatin|C08767	577.2290476	-1	[M+HCOO]-	PUNWVWPDKCBXSA-RMOQNIQOSA-N	C28H36O10	CC(=O)O[C@@H]1C[C@@H]([C@@]23COC([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C)O)O	Limonoids	224.2763365
Ichangin|C08768	487.1973329	-1	[M-H]-	GNNAZOFNKOMONV-MSGMIQHVSA-N	C26H32O9	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C	Terpene lactones	215.4237127
Ichangin|C08768	509.1793329	-1	[M+Na-2H]-	GNNAZOFNKOMONV-MSGMIQHVSA-N	C26H32O9	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C	Terpene lactones	216.6414491
Ichangin|C08768	533.2028329	-1	[M+HCOO]-	GNNAZOFNKOMONV-MSGMIQHVSA-N	C26H32O9	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C	Terpene lactones	218.132578
Isobrucein A|C08769	521.2028122	-1	[M-H]-	NTBOLWMPXFGUHO-FTSLJJEMSA-N	C26H34O11	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	216.9658473
Isobrucein A|C08769	543.1848122	-1	[M+Na-2H]-	NTBOLWMPXFGUHO-FTSLJJEMSA-N	C26H34O11	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	218.4125163
Isobrucein A|C08769	567.2083122	-1	[M+HCOO]-	NTBOLWMPXFGUHO-FTSLJJEMSA-N	C26H34O11	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	220.1476147
Isobrucein B|C08770	479.1558619	-1	[M-H]-	WAYNIXHIORQRDI-RWLFMTGCSA-N	C23H28O11	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	210.5889203
Isobrucein B|C08770	501.1378619	-1	[M+Na-2H]-	WAYNIXHIORQRDI-RWLFMTGCSA-N	C23H28O11	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	211.239865
Isobrucein B|C08770	525.1613619	-1	[M+HCOO]-	WAYNIXHIORQRDI-RWLFMTGCSA-N	C23H28O11	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O	Quassinoids	212.1054052
Neoquassin|C08771	389.1969389	-1	[M-H]-	BDQNCUODBJZKIY-NUPPOKJBSA-N	C22H30O6	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC	Quassinoids	198.1006707
Neoquassin|C08771	411.1789389	-1	[M+Na-2H]-	BDQNCUODBJZKIY-NUPPOKJBSA-N	C22H30O6	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC	Quassinoids	198.7135306
Neoquassin|C08771	435.2024389	-1	[M+HCOO]-	BDQNCUODBJZKIY-NUPPOKJBSA-N	C22H30O6	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC	Quassinoids	199.5324417
Nigakihemiacetal A|C08772	409.2231537	-1	[M-H]-	POGHHDUAPIJTLG-XWNOXRIFSA-N	C22H34O7	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(O3)O)(C)O)OC)O)C)C)OC	Quassinoids	201.3819071
Nigakihemiacetal A|C08772	431.2051537	-1	[M+Na-2H]-	POGHHDUAPIJTLG-XWNOXRIFSA-N	C22H34O7	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(O3)O)(C)O)OC)O)C)C)OC	Quassinoids	202.2327971
Nigakihemiacetal A|C08772	455.2286537	-1	[M+HCOO]-	POGHHDUAPIJTLG-XWNOXRIFSA-N	C22H34O7	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(O3)O)(C)O)OC)O)C)C)OC	Quassinoids	203.3146187
Nomilin|C08773	513.2129829	-1	[M-H]-	KPDOJFFZKAUIOE-WNGDLQANSA-N	C28H34O9	CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	Limonoids	222.0828448
Nomilin|C08773	535.1949829	-1	[M+Na-2H]-	KPDOJFFZKAUIOE-WNGDLQANSA-N	C28H34O9	CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	Limonoids	223.6564539
Nomilin|C08773	559.2184829	-1	[M+HCOO]-	KPDOJFFZKAUIOE-WNGDLQANSA-N	C28H34O9	CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	Limonoids	225.5349854
Obacunone|C08775	453.1918535	-1	[M-H]-	MAYJEFRPIKEYBL-OASIGRBWSA-N	C26H30O7	C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C	Limonoids	212.8339796
Obacunone|C08775	475.1738535	-1	[M+Na-2H]-	MAYJEFRPIKEYBL-OASIGRBWSA-N	C26H30O7	C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C	Limonoids	213.6917136
Obacunone|C08775	499.1973535	-1	[M+HCOO]-	MAYJEFRPIKEYBL-OASIGRBWSA-N	C26H30O7	C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C	Limonoids	214.7898905
Picrasin C|C08776	421.2231537	-1	[M-H]-	XTAVFXFXCFHNNF-SEMNJSAISA-N	C23H34O7	C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O	Quassinoids	202.9511469
Picrasin C|C08776	443.2051537	-1	[M+Na-2H]-	XTAVFXFXCFHNNF-SEMNJSAISA-N	C23H34O7	C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O	Quassinoids	203.8465979
Picrasin C|C08776	467.2286537	-1	[M+HCOO]-	XTAVFXFXCFHNNF-SEMNJSAISA-N	C23H34O7	C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O	Quassinoids	204.9768525
Quassimarin|C08777	535.2184623	-1	[M-H]-	FXMIXHYJCNZLFE-ACBKHETBSA-N	C27H36O11	CC[C@](C)(C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C	Quassinoids	220.1970311
Quassimarin|C08777	557.2004623	-1	[M+Na-2H]-	FXMIXHYJCNZLFE-ACBKHETBSA-N	C27H36O11	CC[C@](C)(C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C	Quassinoids	221.9151718
Quassimarin|C08777	581.2239623	-1	[M+HCOO]-	FXMIXHYJCNZLFE-ACBKHETBSA-N	C27H36O11	CC[C@](C)(C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C	Quassinoids	223.9462615
Quassin|C08778	387.1812888	-1	[M-H]-	IOSXSVZRTUWBHC-LBTVDEKVSA-N	C22H28O6	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC	Quassinoids	197.9227001
Quassin|C08778	409.1632888	-1	[M+Na-2H]-	IOSXSVZRTUWBHC-LBTVDEKVSA-N	C22H28O6	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC	Quassinoids	198.4304943
Quassin|C08778	433.1867888	-1	[M+HCOO]-	IOSXSVZRTUWBHC-LBTVDEKVSA-N	C22H28O6	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC	Quassinoids	199.1337057
Rutaevin|C08779	485.1816828	-1	[M-H]-	YZMKFMIZNSOPSN-XGTMLCIVSA-N	C26H30O9	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C	Steroid lactones	215.1561122
Rutaevin|C08779	507.1636828	-1	[M+Na-2H]-	YZMKFMIZNSOPSN-XGTMLCIVSA-N	C26H30O9	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C	Steroid lactones	216.145879
Rutaevin|C08779	531.1871828	-1	[M+HCOO]-	YZMKFMIZNSOPSN-XGTMLCIVSA-N	C26H30O9	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C	Steroid lactones	217.3881196
Salannin|C08780	595.2912333	-1	[M-H]-	CJHBVBNPNXOWBA-HLIKQWNHSA-N	C34H44O9	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C	Limonoids	235.305438
Salannin|C08780	617.2732333	-1	[M+Na-2H]-	CJHBVBNPNXOWBA-HLIKQWNHSA-N	C34H44O9	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C	Limonoids	238.1358172
Salannin|C08780	641.2967333	-1	[M+HCOO]-	CJHBVBNPNXOWBA-HLIKQWNHSA-N	C34H44O9	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C	Limonoids	241.3784317
Samaderin A|C08781	329.1030384	-1	[M-H]-	BHRGGWSNTHQGED-QNHMRRABSA-N	C18H18O6	CC1=CC(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C	Quassinoids	182.5112401
Samaderin A|C08781	351.0850384	-1	[M+Na-2H]-	BHRGGWSNTHQGED-QNHMRRABSA-N	C18H18O6	CC1=CC(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C	Quassinoids	181.9944083
Samaderin A|C08781	375.1085384	-1	[M+HCOO]-	BHRGGWSNTHQGED-QNHMRRABSA-N	C18H18O6	CC1=CC(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C	Quassinoids	181.5648421
Sergeolide|C08782	503.1558619	-1	[M-H]-	ZZKFDOQILIXHHH-OKNMSMBGSA-N	C25H28O11	C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C6C1=CC(=O)O6)C)O)O)C(=O)OC	Quassinoids	216.2769104
Sergeolide|C08782	525.1378619	-1	[M+Na-2H]-	ZZKFDOQILIXHHH-OKNMSMBGSA-N	C25H28O11	C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C6C1=CC(=O)O6)C)O)O)C(=O)OC	Quassinoids	217.2429523
Sergeolide|C08782	549.1613619	-1	[M+HCOO]-	ZZKFDOQILIXHHH-OKNMSMBGSA-N	C25H28O11	C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C6C1=CC(=O)O6)C)O)O)C(=O)OC	Quassinoids	218.4572594
Simalikilactone D|C08783	477.2129829	-1	[M-H]-	OKIKYYZNNZCZRX-UWGUCYGSSA-N	C25H34O9	CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C	Quassinoids	209.9954915
Simalikilactone D|C08783	499.1949829	-1	[M+Na-2H]-	OKIKYYZNNZCZRX-UWGUCYGSSA-N	C25H34O9	CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C	Quassinoids	211.120966
Simalikilactone D|C08783	523.2184829	-1	[M+HCOO]-	OKIKYYZNNZCZRX-UWGUCYGSSA-N	C25H34O9	CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C	Quassinoids	212.5068291
Soularubinone|C08784	493.2078976	-1	[M-H]-	BASHMUPTLJHSQJ-ZGXGNEARSA-N	C25H34O10	C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)(C)O	Quassinoids	212.7121102
Soularubinone|C08784	515.1898976	-1	[M+Na-2H]-	BASHMUPTLJHSQJ-ZGXGNEARSA-N	C25H34O10	C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)(C)O	Quassinoids	213.9694269
Soularubinone|C08784	539.2133976	-1	[M+HCOO]-	BASHMUPTLJHSQJ-ZGXGNEARSA-N	C25H34O10	C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)(C)O	Quassinoids	215.4988172
Toonacilin|C08785	553.2442831	-1	[M-H]-	RRBQYKQIAKFGIS-AMVRVENBSA-N	C31H38O9	CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C	Limonoids	231.1371828
Toonacilin|C08785	575.2262831	-1	[M+Na-2H]-	RRBQYKQIAKFGIS-AMVRVENBSA-N	C31H38O9	CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C	Limonoids	233.3945706
Toonacilin|C08785	599.2497831	-1	[M+HCOO]-	RRBQYKQIAKFGIS-AMVRVENBSA-N	C31H38O9	CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C	Limonoids	236.0167158
Trichilin A|C08786	673.2865419	-1	[M-H]-	AYBKFVIPPCLFDH-KPZLONJUSA-N	C35H46O13	CC[C@@H](C)C(=O)OC1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C	Limonoids	236.9862257
Trichilin A|C08786	695.2685419	-1	[M+Na-2H]-	AYBKFVIPPCLFDH-KPZLONJUSA-N	C35H46O13	CC[C@@H](C)C(=O)OC1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C	Limonoids	240.5385298
Trichilin A|C08786	719.2920419	-1	[M+HCOO]-	AYBKFVIPPCLFDH-KPZLONJUSA-N	C35H46O13	CC[C@@H](C)C(=O)OC1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C	Limonoids	244.5529962
Undulatone|C08787	533.2028122	-1	[M-H]-	VKCVPDRXEYKUOZ-ZZWVBLAUSA-N	C27H34O11	C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@@]2([C@@H]3[C@@]45[C@@H]1OC(=O)[C@@H]([C@H]4[C@H]([C@H]([C@@]3(OC5)O)O)C)OC(=O)C)C)O)C	Quassinoids	219.4152005
Undulatone|C08787	555.1848122	-1	[M+Na-2H]-	VKCVPDRXEYKUOZ-ZZWVBLAUSA-N	C27H34O11	C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@@]2([C@@H]3[C@@]45[C@@H]1OC(=O)[C@@H]([C@H]4[C@H]([C@H]([C@@]3(OC5)O)O)C)OC(=O)C)C)O)C	Quassinoids	221.0327816
Undulatone|C08787	579.2083122	-1	[M+HCOO]-	VKCVPDRXEYKUOZ-ZZWVBLAUSA-N	C27H34O11	C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@@]2([C@@H]3[C@@]45[C@@H]1OC(=O)[C@@H]([C@H]4[C@H]([C@H]([C@@]3(OC5)O)O)C)OC(=O)C)C)O)C	Quassinoids	222.9530206
Zapoterin|C08788	469.1867682	-1	[M-H]-	OZGKITZRRFNYRV-CHALWBKJSA-N	C26H30O8	C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C)O	Limonoids	214.3798743
Zapoterin|C08788	491.1687682	-1	[M+Na-2H]-	OZGKITZRRFNYRV-CHALWBKJSA-N	C26H30O8	C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C)O	Limonoids	215.392816
Zapoterin|C08788	515.1922682	-1	[M+HCOO]-	OZGKITZRRFNYRV-CHALWBKJSA-N	C26H30O8	C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C)O	Limonoids	216.6601226
Bryodulcosigenin|C08789	473.3636105	-1	[M-H]-	FPMQKXQOBKDVHF-ZGUWQJCPSA-N	C30H50O4	C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C	Cucurbitacins	215.0079936
Bryodulcosigenin|C08789	495.3456105	-1	[M+Na-2H]-	FPMQKXQOBKDVHF-ZGUWQJCPSA-N	C30H50O4	C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C	Cucurbitacins	217.7878765
Bryodulcosigenin|C08789	519.3691105	-1	[M+HCOO]-	FPMQKXQOBKDVHF-ZGUWQJCPSA-N	C30H50O4	C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C	Cucurbitacins	220.9929217
Carnosifloside I|C08790	779.4586928	-1	[M-H]-	FHOKVOIILRHONR-NOLKYRRZSA-N	C42H68O13	C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)C)C	Cucurbitacins	242.3634032
Carnosifloside I|C08790	801.4406928	-1	[M+Na-2H]-	FHOKVOIILRHONR-NOLKYRRZSA-N	C42H68O13	C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)C)C	Cucurbitacins	248.4028403
Carnosifloside I|C08790	825.4641928	-1	[M+HCOO]-	FHOKVOIILRHONR-NOLKYRRZSA-N	C42H68O13	C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)C)C	Cucurbitacins	255.0822499
Carnosifloside III|C08791	941.5115163	-1	[M-H]-	UHWXBWBOPABGIG-XRSBSPCNSA-N	C48H78O18	C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C	Cucurbitacin glycosides	264.4487107
Carnosifloside III|C08791	963.4935163	-1	[M+Na-2H]-	UHWXBWBOPABGIG-XRSBSPCNSA-N	C48H78O18	C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C	Cucurbitacin glycosides	271.110552
Carnosifloside III|C08791	987.5170163	-1	[M+HCOO]-	UHWXBWBOPABGIG-XRSBSPCNSA-N	C48H78O18	C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C	Cucurbitacin glycosides	278.3935196
Carnosifloside VI|C08792	943.5271664	-1	[M-H]-	WWDDJYHDZQBKBW-POHRRBMFSA-N	C48H80O18	C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C	Cucurbitacin glycosides	265.9767535
Carnosifloside VI|C08792	965.5091664	-1	[M+Na-2H]-	WWDDJYHDZQBKBW-POHRRBMFSA-N	C48H80O18	C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C	Cucurbitacin glycosides	272.6950652
Carnosifloside VI|C08792	989.5326664	-1	[M+HCOO]-	WWDDJYHDZQBKBW-POHRRBMFSA-N	C48H80O18	C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C	Cucurbitacin glycosides	280.0382578
Cucurbitacin A|C08793	573.3068834	-1	[M-H]-	IHTCCHVMPGDDSL-IVNGUWCNSA-N	C32H46O9	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O	Cucurbitacins	232.0785023
Cucurbitacin A|C08793	595.2888834	-1	[M+Na-2H]-	IHTCCHVMPGDDSL-IVNGUWCNSA-N	C32H46O9	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O	Cucurbitacins	235.5574499
Cucurbitacin A|C08793	619.3123834	-1	[M+HCOO]-	IHTCCHVMPGDDSL-IVNGUWCNSA-N	C32H46O9	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O	Cucurbitacins	239.5126103
Cucurbitacin B|C08794	557.3119688	-1	[M-H]-	IXQKXEUSCPEQRD-DKRGWESNSA-N	C32H46O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O	Cucurbitacins	230.4043099
Cucurbitacin B|C08794	579.2939688	-1	[M+Na-2H]-	IXQKXEUSCPEQRD-DKRGWESNSA-N	C32H46O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O	Cucurbitacins	233.7913861
Cucurbitacin B|C08794	603.3174688	-1	[M+HCOO]-	IXQKXEUSCPEQRD-DKRGWESNSA-N	C32H46O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O	Cucurbitacins	237.648524
Cucurbitacin C|C08795	559.3276189	-1	[M-H]-	DGIGXLXLGBAJJN-TUOUHCSQSA-N	C32H48O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O	Cucurbitacins	228.6335747
Cucurbitacin C|C08795	581.3096189	-1	[M+Na-2H]-	DGIGXLXLGBAJJN-TUOUHCSQSA-N	C32H48O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O	Cucurbitacins	232.112509
Cucurbitacin C|C08795	605.3331189	-1	[M+HCOO]-	DGIGXLXLGBAJJN-TUOUHCSQSA-N	C32H48O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O	Cucurbitacins	236.0699718
Cucurbitacin D|C08796	515.3014041	-1	[M-H]-	SRPHMISUTWFFKJ-QJNWWGCFSA-N	C30H44O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O	Cucurbitacins	224.2926732
Cucurbitacin D|C08796	537.2834041	-1	[M+Na-2H]-	SRPHMISUTWFFKJ-QJNWWGCFSA-N	C30H44O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O	Cucurbitacins	227.1000169
Cucurbitacin D|C08796	561.3069041	-1	[M+HCOO]-	SRPHMISUTWFFKJ-QJNWWGCFSA-N	C30H44O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O	Cucurbitacins	230.3300883
Cucurbitacin E|C08797	555.2963187	-1	[M-H]-	NDYMQXYDSVBNLL-MUYMLXPFSA-N	C32H44O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O	Cucurbitacins	231.5892659
Cucurbitacin E|C08797	577.2783187	-1	[M+Na-2H]-	NDYMQXYDSVBNLL-MUYMLXPFSA-N	C32H44O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O	Cucurbitacins	234.8468957
Cucurbitacin E|C08797	601.3018187	-1	[M+HCOO]-	NDYMQXYDSVBNLL-MUYMLXPFSA-N	C32H44O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O	Cucurbitacins	238.5631716
Cucurbitacin F|C08798	517.3170542	-1	[M-H]-	AOHIGMQGPFTKQX-QZPKXHNASA-N	C30H46O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O	Cucurbitacins	223.7357633
Cucurbitacin F|C08798	539.2990542	-1	[M+Na-2H]-	AOHIGMQGPFTKQX-QZPKXHNASA-N	C30H46O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O	Cucurbitacins	226.6592693
Cucurbitacin F|C08798	563.3225542	-1	[M+HCOO]-	AOHIGMQGPFTKQX-QZPKXHNASA-N	C30H46O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O	Cucurbitacins	230.0163119
Cucurbitacin H|C08799	533.3119688	-1	[M-H]-	ABNDMUIXCBUBLO-REQJDAJISA-N	C30H46O8	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O	Cucurbitacins	226.2911872
Cucurbitacin H|C08799	555.2939688	-1	[M+Na-2H]-	ABNDMUIXCBUBLO-REQJDAJISA-N	C30H46O8	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O	Cucurbitacins	229.3276075
Cucurbitacin H|C08799	579.3174688	-1	[M+HCOO]-	ABNDMUIXCBUBLO-REQJDAJISA-N	C30H46O8	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O	Cucurbitacins	232.8059873
Cucurbitacin I|C08800	513.285754	-1	[M-H]-	NISPVUDLMHQFRQ-MKIKIEMVSA-N	C30H42O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O	Cucurbitacins	225.10431
Cucurbitacin I|C08800	535.267754	-1	[M+Na-2H]-	NISPVUDLMHQFRQ-MKIKIEMVSA-N	C30H42O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O	Cucurbitacins	227.7886036
Cucurbitacin I|C08800	559.291254	-1	[M+HCOO]-	NISPVUDLMHQFRQ-MKIKIEMVSA-N	C30H42O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O	Cucurbitacins	230.8843933
Cucurbitacin J|C08801	531.2963187	-1	[M-H]-	FBGLZDYMEULGSX-IDZQOQCMSA-N	C30H44O8	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O	Cucurbitacins	226.9054587
Cucurbitacin J|C08801	553.2783187	-1	[M+Na-2H]-	FBGLZDYMEULGSX-IDZQOQCMSA-N	C30H44O8	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O	Cucurbitacins	229.834069
Cucurbitacin J|C08801	577.3018187	-1	[M+HCOO]-	FBGLZDYMEULGSX-IDZQOQCMSA-N	C30H44O8	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O	Cucurbitacins	233.19476
Cucurbitacin L|C08802	515.3014041	-1	[M-H]-	PIGAXYFCLPQWOD-ILFSFOJUSA-N	C30H44O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O	Cucurbitacins	224.5428544
Cucurbitacin L|C08802	537.2834041	-1	[M+Na-2H]-	PIGAXYFCLPQWOD-ILFSFOJUSA-N	C30H44O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O	Cucurbitacins	227.3468574
Cucurbitacin L|C08802	561.3069041	-1	[M+HCOO]-	PIGAXYFCLPQWOD-ILFSFOJUSA-N	C30H44O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O	Cucurbitacins	230.5732852
Cucurbitacin P|C08804	519.3327043	-1	[M-H]-	VVBWBGOEAVGFTN-SYJGCRHZSA-N	C30H48O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O	Cucurbitacins	222.9837261
Cucurbitacin P|C08804	541.3147043	-1	[M+Na-2H]-	VVBWBGOEAVGFTN-SYJGCRHZSA-N	C30H48O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O	Cucurbitacins	226.0247401
Cucurbitacin P|C08804	565.3382043	-1	[M+HCOO]-	VVBWBGOEAVGFTN-SYJGCRHZSA-N	C30H48O7	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O	Cucurbitacins	229.51
Cucurbitacin Q|C08805	559.3276189	-1	[M-H]-	LMJMTWXDWFWZHV-CWJYERATSA-N	C32H48O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O	Cucurbitacins	229.7485114
Cucurbitacin Q|C08805	581.3096189	-1	[M+Na-2H]-	LMJMTWXDWFWZHV-CWJYERATSA-N	C32H48O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O	Cucurbitacins	233.2549024
Cucurbitacin Q|C08805	605.3331189	-1	[M+HCOO]-	LMJMTWXDWFWZHV-CWJYERATSA-N	C32H48O8	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O	Cucurbitacins	237.242141
Cucurbitacin S|C08806	497.2908394	-1	[M-H]-	MBYLRWSUZLFUTO-PQNVQGKDSA-N	C30H42O6	C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O	11-oxosteroids	223.8571334
Cucurbitacin S|C08806	519.2728394	-1	[M+Na-2H]-	MBYLRWSUZLFUTO-PQNVQGKDSA-N	C30H42O6	C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O	11-oxosteroids	226.1665481
Cucurbitacin S|C08806	543.2963394	-1	[M+HCOO]-	MBYLRWSUZLFUTO-PQNVQGKDSA-N	C30H42O6	C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O	11-oxosteroids	228.8542638
11-Deoxocucurbitacin I|C08807	499.3064895	-1	[M-H]-	PTCAIPUXGKZZBJ-CTYMYLBISA-N	C30H44O6	C[C@@]12CC[C@@]3([C@H]([C@@H](C[C@]3([C@@H]1CC=C4[C@H]2C=C(C(=O)C4(C)C)O)C)O)[C@](C)(C(=O)/C=C/C(C)(C)O)O)C	Cucurbitacins	222.4161012
11-Deoxocucurbitacin I|C08807	521.2884895	-1	[M+Na-2H]-	PTCAIPUXGKZZBJ-CTYMYLBISA-N	C30H44O6	C[C@@]12CC[C@@]3([C@H]([C@@H](C[C@]3([C@@H]1CC=C4[C@H]2C=C(C(=O)C4(C)C)O)C)O)[C@](C)(C(=O)/C=C/C(C)(C)O)O)C	Cucurbitacins	225.0854493
11-Deoxocucurbitacin I|C08807	545.3119895	-1	[M+HCOO]-	PTCAIPUXGKZZBJ-CTYMYLBISA-N	C30H44O6	C[C@@]12CC[C@@]3([C@H]([C@@H](C[C@]3([C@@H]1CC=C4[C@H]2C=C(C(=O)C4(C)C)O)C)O)[C@](C)(C(=O)/C=C/C(C)(C)O)O)C	Cucurbitacins	228.1666895
Gratiogenin|C08808	471.3479604	-1	[M-H]-	DJFUSGZOFOKWFY-HVNJZMCDSA-N	C30H48O4	C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C	Cucurbitacins	216.7423498
Gratiogenin|C08808	493.3299604	-1	[M+Na-2H]-	DJFUSGZOFOKWFY-HVNJZMCDSA-N	C30H48O4	C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C	Cucurbitacins	219.2298829
Gratiogenin|C08808	517.3534604	-1	[M+HCOO]-	DJFUSGZOFOKWFY-HVNJZMCDSA-N	C30H48O4	C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C	Cucurbitacins	222.11552
Spinoside A|C08809	715.3698777	-1	[M-H]-	UODJOGKPOAZZHT-OCCINUARSA-N	C39H56O12	CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@@H]2C[C@]3([C@@H]4CC=C5[C@H]([C@@]4(CC[C@@]3([C@H]2[C@](C)(C(=O)/C=C/C(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C	Cucurbitacin glycosides	248.7022881
Spinoside A|C08809	737.3518777	-1	[M+Na-2H]-	UODJOGKPOAZZHT-OCCINUARSA-N	C39H56O12	CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@@H]2C[C@]3([C@@H]4CC=C5[C@H]([C@@]4(CC[C@@]3([C@H]2[C@](C)(C(=O)/C=C/C(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C	Cucurbitacin glycosides	253.6740348
Spinoside A|C08809	761.3753777	-1	[M+HCOO]-	UODJOGKPOAZZHT-OCCINUARSA-N	C39H56O12	CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@@H]2C[C@]3([C@@H]4CC=C5[C@H]([C@@]4(CC[C@@]3([C@H]2[C@](C)(C(=O)/C=C/C(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C	Cucurbitacin glycosides	259.2217043
Ajugalactone|C08810	515.2650186	-1	[M-H]-	LLPOMLNTBDOEOC-LYUHEGIFSA-N	C29H40O8	CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C	Withanolides and derivatives	221.9113621
Ajugalactone|C08810	537.2470186	-1	[M+Na-2H]-	LLPOMLNTBDOEOC-LYUHEGIFSA-N	C29H40O8	CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C	Withanolides and derivatives	224.2565126
Ajugalactone|C08810	561.2705186	-1	[M+HCOO]-	LLPOMLNTBDOEOC-LYUHEGIFSA-N	C29H40O8	CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C	Withanolides and derivatives	226.9826059
Ajugasterone C|C08811	479.3014041	-1	[M-H]-	LQGNCUXDDPRDJH-UKTRSHMFSA-N	C27H44O7	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O	Hydroxy bile acids, alcohols and derivatives	215.8966449
Ajugasterone C|C08811	501.2834041	-1	[M+Na-2H]-	LQGNCUXDDPRDJH-UKTRSHMFSA-N	C27H44O7	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O	Hydroxy bile acids, alcohols and derivatives	218.212171
Ajugasterone C|C08811	525.3069041	-1	[M+HCOO]-	LQGNCUXDDPRDJH-UKTRSHMFSA-N	C27H44O7	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O	Hydroxy bile acids, alcohols and derivatives	220.9097411
Brassicasterol|C08813	397.3475665	-1	[M-H]-	OILXMJHPFNGGTO-ZAUYPBDWSA-N	C28H46O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	205.1047324
Brassicasterol|C08813	419.3295665	-1	[M+Na-2H]-	OILXMJHPFNGGTO-ZAUYPBDWSA-N	C28H46O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	206.9865468
Brassicasterol|C08813	443.3530665	-1	[M+HCOO]-	OILXMJHPFNGGTO-ZAUYPBDWSA-N	C28H46O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	209.2134098
Brassinolide|C08814	479.3377896	-1	[M-H]-	IXVMHGVQKLDRKH-KNBKMWSGSA-N	C28H48O6	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O	Brassinolides and derivatives	213.5865194
Brassinolide|C08814	501.3197896	-1	[M+Na-2H]-	IXVMHGVQKLDRKH-KNBKMWSGSA-N	C28H48O6	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O	Brassinolides and derivatives	216.190311
Brassinolide|C08814	525.3432896	-1	[M+HCOO]-	IXVMHGVQKLDRKH-KNBKMWSGSA-N	C28H48O6	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O	Brassinolides and derivatives	219.202683
Cyasterone|C08816	519.2963187	-1	[M-H]-	NEFYSBQJYCICOG-YSEUJXISSA-N	C29H44O8	C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O	Triterpenoids	220.5504092
Cyasterone|C08816	541.2783187	-1	[M+Na-2H]-	NEFYSBQJYCICOG-YSEUJXISSA-N	C29H44O8	C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O	Triterpenoids	223.1444391
Cyasterone|C08816	565.3018187	-1	[M+HCOO]-	NEFYSBQJYCICOG-YSEUJXISSA-N	C29H44O8	C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O	Triterpenoids	226.1429956
Fucosterol|C08817	411.3632165	-1	[M-H]-	OSELKOCHBMDKEJ-JUGJNGJRSA-N	C29H48O	C/C=C(\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C	Stigmastanes and derivatives	207.4869
Fucosterol|C08817	433.3452165	-1	[M+Na-2H]-	OSELKOCHBMDKEJ-JUGJNGJRSA-N	C29H48O	C/C=C(\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C	Stigmastanes and derivatives	209.5261713
Fucosterol|C08817	457.3687165	-1	[M+HCOO]-	OSELKOCHBMDKEJ-JUGJNGJRSA-N	C29H48O	C/C=C(\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C	Stigmastanes and derivatives	211.9257993
Inokosterone|C08819	479.3014041	-1	[M-H]-	JQNVCUBPURTQPQ-GYVHUXHASA-N	C27H44O7	C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO	Hydroxy bile acids, alcohols and derivatives	214.8962922
Inokosterone|C08819	501.2834041	-1	[M+Na-2H]-	JQNVCUBPURTQPQ-GYVHUXHASA-N	C27H44O7	C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO	Hydroxy bile acids, alcohols and derivatives	217.2240406
Inokosterone|C08819	525.3069041	-1	[M+HCOO]-	JQNVCUBPURTQPQ-GYVHUXHASA-N	C27H44O7	C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO	Hydroxy bile acids, alcohols and derivatives	219.9354973
Lichesterol|C08823	395.3319164	-1	[M-H]-	VILFZDAFELACSG-CMNOFMQQSA-N	C28H44O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	206.2147409
Lichesterol|C08823	417.3139164	-1	[M+Na-2H]-	VILFZDAFELACSG-CMNOFMQQSA-N	C28H44O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	207.9535867
Lichesterol|C08823	441.3374164	-1	[M+HCOO]-	VILFZDAFELACSG-CMNOFMQQSA-N	C28H44O	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Ergosterols and derivatives	210.0238233
Makisterone B|C08829	493.3170542	-1	[M-H]-	ZJISPMMPECVLMY-CSUDGKPCSA-N	C28H46O7	C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO	Hydroxy bile acids, alcohols and derivatives	216.6242112
Makisterone B|C08829	515.2990542	-1	[M+Na-2H]-	ZJISPMMPECVLMY-CSUDGKPCSA-N	C28H46O7	C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO	Hydroxy bile acids, alcohols and derivatives	219.231015
Makisterone B|C08829	539.3225542	-1	[M+HCOO]-	ZJISPMMPECVLMY-CSUDGKPCSA-N	C28H46O7	C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO	Hydroxy bile acids, alcohols and derivatives	222.2460391
24-Methylenecycloartanol|C08830	439.3945167	-1	[M-H]-	BDHQMRXFDYJGII-UEBIAWITSA-N	C31H52O	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C	Cycloartanols and derivatives	211.5391867
24-Methylenecycloartanol|C08830	461.3765167	-1	[M+Na-2H]-	BDHQMRXFDYJGII-UEBIAWITSA-N	C31H52O	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C	Cycloartanols and derivatives	213.9036127
24-Methylenecycloartanol|C08830	485.4000167	-1	[M+HCOO]-	BDHQMRXFDYJGII-UEBIAWITSA-N	C31H52O	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C	Cycloartanols and derivatives	216.6589849
Miroestrol|C08831	357.1343386	-1	[M-H]-	RJKLDOLOCIQYFS-NZSIPYHHSA-N	C20H22O6	CC1([C@@H]2C3=C(C=C(C=C3)O)OC=C2[C@]4([C@H]5C1CC([C@@H]5O)(CC4=O)O)O)C	Naphthopyrans	187.8582123
Miroestrol|C08831	379.1163386	-1	[M+Na-2H]-	RJKLDOLOCIQYFS-NZSIPYHHSA-N	C20H22O6	CC1([C@@H]2C3=C(C=C(C=C3)O)OC=C2[C@]4([C@H]5C1CC([C@@H]5O)(CC4=O)O)O)C	Naphthopyrans	187.6254133
Miroestrol|C08831	403.1398386	-1	[M+HCOO]-	RJKLDOLOCIQYFS-NZSIPYHHSA-N	C20H22O6	CC1([C@@H]2C3=C(C=C(C=C3)O)OC=C2[C@]4([C@H]5C1CC([C@@H]5O)(CC4=O)O)O)C	Naphthopyrans	187.514525
Podecdysone B|C08832	461.2908394	-1	[M-H]-	AEFMTBQZWMUASH-IILZZRPCSA-N	C27H42O6	C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C	Pentahydroxy bile acids, alcohols and derivatives	213.4921301
Podecdysone B|C08832	483.2728394	-1	[M+Na-2H]-	AEFMTBQZWMUASH-IILZZRPCSA-N	C27H42O6	C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C	Pentahydroxy bile acids, alcohols and derivatives	215.6497598
Podecdysone B|C08832	507.2963394	-1	[M+HCOO]-	AEFMTBQZWMUASH-IILZZRPCSA-N	C27H42O6	C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C	Pentahydroxy bile acids, alcohols and derivatives	218.1750321
Pollinastanol|C08833	399.3632165	-1	[M-H]-	HXQRIQXPGMPSRW-WVVGHYSUSA-N	C28H48O	C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5)O)C)C	3-beta-hydroxysteroids	203.2099535
Pollinastanol|C08833	421.3452165	-1	[M+Na-2H]-	HXQRIQXPGMPSRW-WVVGHYSUSA-N	C28H48O	C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5)O)C)C	3-beta-hydroxysteroids	205.1023955
Pollinastanol|C08833	445.3687165	-1	[M+HCOO]-	HXQRIQXPGMPSRW-WVVGHYSUSA-N	C28H48O	C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5)O)C)C	3-beta-hydroxysteroids	207.3416336
Polypodine B|C08834	495.2963187	-1	[M-H]-	GMFLGNRCCFYOKL-ACCCYTKYSA-N	C27H44O8	C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O	Hydroxy bile acids, alcohols and derivatives	219.2682489
Polypodine B|C08834	517.2783187	-1	[M+Na-2H]-	GMFLGNRCCFYOKL-ACCCYTKYSA-N	C27H44O8	C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O	Hydroxy bile acids, alcohols and derivatives	221.6995956
Polypodine B|C08834	541.3018187	-1	[M+HCOO]-	GMFLGNRCCFYOKL-ACCCYTKYSA-N	C27H44O8	C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O	Hydroxy bile acids, alcohols and derivatives	224.5227208
Ponasterone A|C08835	463.3064895	-1	[M-H]-	PJYYBCXMCWDUAZ-JJJZTNILSA-N	C27H44O6	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O	Pentahydroxy bile acids, alcohols and derivatives	212.7430911
Ponasterone A|C08835	485.2884895	-1	[M+Na-2H]-	PJYYBCXMCWDUAZ-JJJZTNILSA-N	C27H44O6	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O	Pentahydroxy bile acids, alcohols and derivatives	214.9921138
Ponasterone A|C08835	509.3119895	-1	[M+HCOO]-	PJYYBCXMCWDUAZ-JJJZTNILSA-N	C27H44O6	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O	Pentahydroxy bile acids, alcohols and derivatives	217.6175509
Poststerone|C08837	361.2020243	-1	[M-H]-	VNLQNGYIXVTQRR-NQPIQAHSSA-N	C21H30O5	CC(=O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O	20-oxosteroids	192.8987608
Poststerone|C08837	383.1840243	-1	[M+Na-2H]-	VNLQNGYIXVTQRR-NQPIQAHSSA-N	C21H30O5	CC(=O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O	20-oxosteroids	193.3585498
Poststerone|C08837	407.2075243	-1	[M+HCOO]-	VNLQNGYIXVTQRR-NQPIQAHSSA-N	C21H30O5	CC(=O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O	20-oxosteroids	194.0129012
Pterosterone|C08838	479.3014041	-1	[M-H]-	UMMBJCYNGLCGEF-OAUIFJKNSA-N	C27H44O7	CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O	Hydroxy bile acids, alcohols and derivatives	215.8966449
Pterosterone|C08838	501.2834041	-1	[M+Na-2H]-	UMMBJCYNGLCGEF-OAUIFJKNSA-N	C27H44O7	CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O	Hydroxy bile acids, alcohols and derivatives	218.212171
Pterosterone|C08838	525.3069041	-1	[M+HCOO]-	UMMBJCYNGLCGEF-OAUIFJKNSA-N	C27H44O7	CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O	Hydroxy bile acids, alcohols and derivatives	220.9097411
Schottenol|C08839	413.3788666	-1	[M-H]-	YSKVBPGQYRAUQO-UZSYLJJSSA-N	C29H50O	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	204.6547121
Schottenol|C08839	435.3608666	-1	[M+Na-2H]-	YSKVBPGQYRAUQO-UZSYLJJSSA-N	C29H50O	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	206.8888372
Schottenol|C08839	459.3843666	-1	[M+HCOO]-	YSKVBPGQYRAUQO-UZSYLJJSSA-N	C29H50O	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	209.5013348
alpha-Spinasterol|C08840	411.3632165	-1	[M-H]-	JZVFJDZBLUFKCA-FXIAWGAOSA-N	C29H48O	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	205.3332726
alpha-Spinasterol|C08840	433.3452165	-1	[M+Na-2H]-	JZVFJDZBLUFKCA-FXIAWGAOSA-N	C29H48O	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	207.4563528
alpha-Spinasterol|C08840	457.3687165	-1	[M+HCOO]-	JZVFJDZBLUFKCA-FXIAWGAOSA-N	C29H48O	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C	Stigmastanes and derivatives	209.9470491
Withaferin A|C08841	469.2595392	-1	[M-H]-	DBRXOUCRJQVYJQ-CKNDUULBSA-N	C28H38O6	CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO	Withanolides and derivatives	214.8220023
Withaferin A|C08841	491.2415392	-1	[M+Na-2H]-	DBRXOUCRJQVYJQ-CKNDUULBSA-N	C28H38O6	CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO	Withanolides and derivatives	216.554052
Withaferin A|C08841	515.2650392	-1	[M+HCOO]-	DBRXOUCRJQVYJQ-CKNDUULBSA-N	C28H38O6	CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO	Withanolides and derivatives	218.6140773
Withanolide D|C08842	469.2595392	-1	[M-H]-	SASUFNRGCZMRFD-JCUIILOWSA-N	C28H38O6	CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C	Withanolides and derivatives	216.8354411
Withanolide D|C08842	491.2415392	-1	[M+Na-2H]-	SASUFNRGCZMRFD-JCUIILOWSA-N	C28H38O6	CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C	Withanolides and derivatives	218.5311781
Withanolide D|C08842	515.2650392	-1	[M+HCOO]-	SASUFNRGCZMRFD-JCUIILOWSA-N	C28H38O6	CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C	Withanolides and derivatives	220.5512127
Adonitoxin|C08843	549.2704979	-1	[M-H]-	ARANEVHRNOGYRH-BBNLJEPRSA-N	C29H42O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O	Cardenolide glycosides and derivatives	219.4879754
Adonitoxin|C08843	571.2524979	-1	[M+Na-2H]-	ARANEVHRNOGYRH-BBNLJEPRSA-N	C29H42O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O	Cardenolide glycosides and derivatives	221.6912587
Adonitoxin|C08843	595.2759979	-1	[M+HCOO]-	ARANEVHRNOGYRH-BBNLJEPRSA-N	C29H42O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O	Cardenolide glycosides and derivatives	224.2595152
Moracin A|C08844	285.0768237	-1	[M-H]-	DCCBMAKQGXCAQH-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C2C=C(OC2=C1)C3=CC(=CC(=C3)O)O)OC	2-arylbenzofuran flavonoids	167.6855113
Moracin A|C08844	307.0588237	-1	[M+Na-2H]-	DCCBMAKQGXCAQH-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C2C=C(OC2=C1)C3=CC(=CC(=C3)O)O)OC	2-arylbenzofuran flavonoids	167.0274999
Moracin A|C08844	331.0823237	-1	[M+HCOO]-	DCCBMAKQGXCAQH-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C2C=C(OC2=C1)C3=CC(=CC(=C3)O)O)OC	2-arylbenzofuran flavonoids	166.436273
Adynerin|C08845	515.3014041	-1	[M-H]-	BYZQVAOKDQTHHP-QFUJVLJYSA-N	C30H44O7	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)OC)O	Cardenolide glycosides and derivatives	211.2854983
Adynerin|C08845	537.2834041	-1	[M+Na-2H]-	BYZQVAOKDQTHHP-QFUJVLJYSA-N	C30H44O7	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)OC)O	Cardenolide glycosides and derivatives	213.5715871
Adynerin|C08845	561.3069041	-1	[M+HCOO]-	BYZQVAOKDQTHHP-QFUJVLJYSA-N	C30H44O7	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)OC)O	Cardenolide glycosides and derivatives	216.2309724
Mulberrofuran A|C08846	391.1914596	-1	[M-H]-	MQYYTNPXQXSQGM-CAOOACKPSA-N	C25H28O4	CC(=CCC/C(=C/CC1=C(C=C(C=C1C2=CC3=C(O2)C=C(C=C3)O)O)OC)/C)C	2-arylbenzofuran flavonoids	195.5766133
Mulberrofuran A|C08846	413.1734596	-1	[M+Na-2H]-	MQYYTNPXQXSQGM-CAOOACKPSA-N	C25H28O4	CC(=CCC/C(=C/CC1=C(C=C(C=C1C2=CC3=C(O2)C=C(C=C3)O)O)OC)/C)C	2-arylbenzofuran flavonoids	195.611321
Mulberrofuran A|C08846	437.1969596	-1	[M+HCOO]-	MQYYTNPXQXSQGM-CAOOACKPSA-N	C25H28O4	CC(=CCC/C(=C/CC1=C(C=C(C=C1C2=CC3=C(O2)C=C(C=C3)O)O)OC)/C)C	2-arylbenzofuran flavonoids	195.8208844
alpha-Antiarin|C08847	565.2654125	-1	[M-H]-	MFIXZHBJWSBQJA-OZQKXHGLSA-N	C29H42O11	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O	Cardenolide glycosides and derivatives	222.7104956
alpha-Antiarin|C08847	587.2474125	-1	[M+Na-2H]-	MFIXZHBJWSBQJA-OZQKXHGLSA-N	C29H42O11	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O	Cardenolide glycosides and derivatives	225.0041177
alpha-Antiarin|C08847	611.2709125	-1	[M+HCOO]-	MFIXZHBJWSBQJA-OZQKXHGLSA-N	C29H42O11	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O	Cardenolide glycosides and derivatives	227.6696352
Antioside|C08848	551.286148	-1	[M-H]-	VRDSLDHRGHMDAC-KDCJLTIJSA-N	C29H44O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O	Cardenolide glycosides and derivatives	219.3339048
Antioside|C08848	573.268148	-1	[M+Na-2H]-	VRDSLDHRGHMDAC-KDCJLTIJSA-N	C29H44O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O	Cardenolide glycosides and derivatives	221.7895431
Antioside|C08848	597.291648	-1	[M+HCOO]-	VRDSLDHRGHMDAC-KDCJLTIJSA-N	C29H44O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O	Cardenolide glycosides and derivatives	224.6319412
Asclepin|C08849	573.2704979	-1	[M-H]-	OXKMZIABKYHLAR-SVDYBJNLSA-N	C31H42O10	C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C	Cardenolide glycosides and derivatives	219.6152481
Asclepin|C08849	595.2524979	-1	[M+Na-2H]-	OXKMZIABKYHLAR-SVDYBJNLSA-N	C31H42O10	C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C	Cardenolide glycosides and derivatives	222.0955832
Asclepin|C08849	619.2759979	-1	[M+HCOO]-	OXKMZIABKYHLAR-SVDYBJNLSA-N	C31H42O10	C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C	Cardenolide glycosides and derivatives	224.9608949
Aspecioside|C08850	549.2704979	-1	[M-H]-	BEDAFJYDKDOALK-FHLCUQDTSA-N	C29H42O10	C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O	Cardenolide glycosides and derivatives	218.3042656
Aspecioside|C08850	571.2524979	-1	[M+Na-2H]-	BEDAFJYDKDOALK-FHLCUQDTSA-N	C29H42O10	C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O	Cardenolide glycosides and derivatives	220.5340448
Aspecioside|C08850	595.2759979	-1	[M+HCOO]-	BEDAFJYDKDOALK-FHLCUQDTSA-N	C29H42O10	C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O	Cardenolide glycosides and derivatives	223.1304077
Bipindoside|C08851	551.286148	-1	[M-H]-	WRORFDCUNLGVJF-NKSXRMIXSA-N	C29H44O10	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O	Cardenolide glycosides and derivatives	219.8672244
Bipindoside|C08851	573.268148	-1	[M+Na-2H]-	WRORFDCUNLGVJF-NKSXRMIXSA-N	C29H44O10	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O	Cardenolide glycosides and derivatives	222.2998209
Bipindoside|C08851	597.291648	-1	[M+HCOO]-	WRORFDCUNLGVJF-NKSXRMIXSA-N	C29H44O10	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O	Cardenolide glycosides and derivatives	225.1173148
Bryophyllin A|C08852	471.2024182	-1	[M-H]-	BMRNQSAXDJQXEL-FGNGNWDISA-N	C26H32O8	C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)OC(O7)(O6)C)C=O)O	Bufanolides and derivatives	211.4411348
Bryophyllin A|C08852	493.1844182	-1	[M+Na-2H]-	BMRNQSAXDJQXEL-FGNGNWDISA-N	C26H32O8	C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)OC(O7)(O6)C)C=O)O	Bufanolides and derivatives	212.5057798
Bryophyllin A|C08852	517.2079182	-1	[M+HCOO]-	BMRNQSAXDJQXEL-FGNGNWDISA-N	C26H32O8	C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)OC(O7)(O6)C)C=O)O	Bufanolides and derivatives	213.8333915
Bryotoxin A|C08853	617.2603271	-1	[M-H]-	KWKQJZASURFCDP-ZPARAVGQSA-N	C32H42O12	C[C@@H]1C[C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C(=O)[C@H]4O)C)C6=COC(=O)C=C6)O)C=O)O)OC(=O)C	Bufanolides and derivatives	230.0254165
Bryotoxin A|C08853	639.2423271	-1	[M+Na-2H]-	KWKQJZASURFCDP-ZPARAVGQSA-N	C32H42O12	C[C@@H]1C[C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C(=O)[C@H]4O)C)C6=COC(=O)C=C6)O)C=O)O)OC(=O)C	Bufanolides and derivatives	233.0903167
Bryotoxin A|C08853	663.2658271	-1	[M+HCOO]-	KWKQJZASURFCDP-ZPARAVGQSA-N	C32H42O12	C[C@@H]1C[C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C(=O)[C@H]4O)C)C6=COC(=O)C=C6)O)C=O)O)OC(=O)C	Bufanolides and derivatives	236.5876795
Calactin|C08854	531.2599332	-1	[M-H]-	OWPWFVVPBYFKBG-SXDHXEJRSA-N	C29H40O9	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O	Cardenolide glycosides and derivatives	214.6938798
Calactin|C08854	553.2419332	-1	[M+Na-2H]-	OWPWFVVPBYFKBG-SXDHXEJRSA-N	C29H40O9	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O	Cardenolide glycosides and derivatives	216.6515025
Calactin|C08854	577.2654332	-1	[M+HCOO]-	OWPWFVVPBYFKBG-SXDHXEJRSA-N	C29H40O9	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O	Cardenolide glycosides and derivatives	218.9520163
Thevetin B|C08856	857.4176158	-1	[M-H]-	GZVMBXDQUQRICT-RCGIHWJFSA-N	C42H66O18	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O	Cardenolide glycosides and derivatives	257.4561598
Thevetin B|C08856	879.3996158	-1	[M+Na-2H]-	GZVMBXDQUQRICT-RCGIHWJFSA-N	C42H66O18	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O	Cardenolide glycosides and derivatives	262.9503262
Thevetin B|C08856	903.4231158	-1	[M+HCOO]-	GZVMBXDQUQRICT-RCGIHWJFSA-N	C42H66O18	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O	Cardenolide glycosides and derivatives	269.0145389
Cerbertin|C08857	603.2810626	-1	[M-H]-	NIVUJUXAQJVVHT-SXAYMNBUSA-N	C32H44O11	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@H]5[C@H](O5)[C@]6([C@@]4(CC[C@@H]6C7=CC(=O)OC7)O)C)C=O)OC(=O)C)OC)O	Cardenolide glycosides and derivatives	224.537078
Cerbertin|C08857	625.2630626	-1	[M+Na-2H]-	NIVUJUXAQJVVHT-SXAYMNBUSA-N	C32H44O11	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@H]5[C@H](O5)[C@]6([C@@]4(CC[C@@H]6C7=CC(=O)OC7)O)C)C=O)OC(=O)C)OC)O	Cardenolide glycosides and derivatives	227.4077027
Cerbertin|C08857	649.2865626	-1	[M+HCOO]-	NIVUJUXAQJVVHT-SXAYMNBUSA-N	C32H44O11	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@H]5[C@H](O5)[C@]6([C@@]4(CC[C@@H]6C7=CC(=O)OC7)O)C)C=O)OC(=O)C)OC)O	Cardenolide glycosides and derivatives	230.6942098
Convallatoxin|C08858	549.2704979	-1	[M-H]-	HULMNSIAKWANQO-JQKSAQOKSA-N	C29H42O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O	Cardenolide glycosides and derivatives	218.9975472
Convallatoxin|C08858	571.2524979	-1	[M+Na-2H]-	HULMNSIAKWANQO-JQKSAQOKSA-N	C29H42O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O	Cardenolide glycosides and derivatives	221.2589247
Convallatoxin|C08858	595.2759979	-1	[M+HCOO]-	HULMNSIAKWANQO-JQKSAQOKSA-N	C29H42O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O	Cardenolide glycosides and derivatives	223.890008
Cymarin|C08859	547.2912333	-1	[M-H]-	XQCGNURMLWFQJR-ZNDDOCHDSA-N	C30H44O9	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O	Cardenolide glycosides and derivatives	217.9203427
Cymarin|C08859	569.2732333	-1	[M+Na-2H]-	XQCGNURMLWFQJR-ZNDDOCHDSA-N	C30H44O9	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O	Cardenolide glycosides and derivatives	220.4151836
Cymarin|C08859	593.2967333	-1	[M+HCOO]-	XQCGNURMLWFQJR-ZNDDOCHDSA-N	C30H44O9	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O	Cardenolide glycosides and derivatives	223.29995
Decoside|C08860	545.2755833	-1	[M-H]-	QKBSRWIVHXFMNA-OEKLXEDWSA-N	C30H42O9	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4C3=C(C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O	Steroidal glycosides	218.2473001
Decoside|C08860	567.2575833	-1	[M+Na-2H]-	QKBSRWIVHXFMNA-OEKLXEDWSA-N	C30H42O9	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4C3=C(C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O	Steroidal glycosides	220.7164763
Decoside|C08860	591.2810833	-1	[M+HCOO]-	QKBSRWIVHXFMNA-OEKLXEDWSA-N	C30H42O9	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4C3=C(C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O	Steroidal glycosides	223.5724174
Diginatin|C08861	795.4172219	-1	[M-H]-	AASCKLXRKILUGL-KDVLELMDSA-N	C41H64O15	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O	Cardenolide glycosides and derivatives	247.4665706
Diginatin|C08861	817.3992219	-1	[M+Na-2H]-	AASCKLXRKILUGL-KDVLELMDSA-N	C41H64O15	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O	Cardenolide glycosides and derivatives	252.6032359
Diginatin|C08861	841.4227219	-1	[M+HCOO]-	AASCKLXRKILUGL-KDVLELMDSA-N	C41H64O15	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O	Cardenolide glycosides and derivatives	258.3005063
Digitalin|C08862	711.3597069	-1	[M-H]-	CKNOLMVLQUPVMU-YMMLYESFSA-N	C36H56O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Cardenolide glycosides and derivatives	238.9798915
Digitalin|C08862	733.3417069	-1	[M+Na-2H]-	CKNOLMVLQUPVMU-YMMLYESFSA-N	C36H56O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Cardenolide glycosides and derivatives	243.3266671
Digitalin|C08862	757.3652069	-1	[M+HCOO]-	CKNOLMVLQUPVMU-YMMLYESFSA-N	C36H56O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Cardenolide glycosides and derivatives	248.196309
Divaricoside|C08863	533.3119688	-1	[M-H]-	LEORFFVSVUWAEY-WJOPOJKJSA-N	C30H46O8	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O	Cardenolide glycosides and derivatives	214.9895799
Divaricoside|C08863	555.2939688	-1	[M+Na-2H]-	LEORFFVSVUWAEY-WJOPOJKJSA-N	C30H46O8	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O	Cardenolide glycosides and derivatives	217.5606678
Divaricoside|C08863	579.3174688	-1	[M+HCOO]-	LEORFFVSVUWAEY-WJOPOJKJSA-N	C30H46O8	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O	Cardenolide glycosides and derivatives	220.5297598
Eriocarpin|C08865	561.2341123	-1	[M-H]-	FKJNCBGJYUAKQQ-MBVMSADQSA-N	C29H38O11	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O	Cardenolide glycosides and derivatives	220.8323261
Eriocarpin|C08865	583.2161123	-1	[M+Na-2H]-	FKJNCBGJYUAKQQ-MBVMSADQSA-N	C29H38O11	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O	Cardenolide glycosides and derivatives	222.7687576
Eriocarpin|C08865	607.2396123	-1	[M+HCOO]-	FKJNCBGJYUAKQQ-MBVMSADQSA-N	C29H38O11	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O	Cardenolide glycosides and derivatives	225.0441392
Gitoxin|C08866	779.4223072	-1	[M-H]-	LKRDZKPBAOKJBT-CNPIRKNPSA-N	C41H64O14	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O	Cardenolide glycosides and derivatives	241.1004771
Gitoxin|C08866	801.4043072	-1	[M+Na-2H]-	LKRDZKPBAOKJBT-CNPIRKNPSA-N	C41H64O14	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O	Cardenolide glycosides and derivatives	246.2484899
Gitoxin|C08866	825.4278072	-1	[M+HCOO]-	LKRDZKPBAOKJBT-CNPIRKNPSA-N	C41H64O14	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O	Cardenolide glycosides and derivatives	251.9610835
Hellebrigenin 3-acetate|C08867	457.2231537	-1	[M-H]-	VIOBLZMEZRNYRR-XDFZRXKSSA-N	C26H34O7	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O	Bufanolides and derivatives	208.481503
Hellebrigenin 3-acetate|C08867	479.2051537	-1	[M+Na-2H]-	VIOBLZMEZRNYRR-XDFZRXKSSA-N	C26H34O7	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O	Bufanolides and derivatives	209.8852225
Hellebrigenin 3-acetate|C08867	503.2286537	-1	[M+HCOO]-	VIOBLZMEZRNYRR-XDFZRXKSSA-N	C26H34O7	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O	Bufanolides and derivatives	211.5838072
Hellebrin|C08868	723.3233214	-1	[M-H]-	DCSLTSSPIJWEJN-YRFFWODSSA-N	C36H52O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Bufanolides and derivatives	241.804553
Hellebrin|C08868	745.3053214	-1	[M+Na-2H]-	DCSLTSSPIJWEJN-YRFFWODSSA-N	C36H52O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Bufanolides and derivatives	246.071443
Hellebrin|C08868	769.3288214	-1	[M+HCOO]-	DCSLTSSPIJWEJN-YRFFWODSSA-N	C36H52O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Bufanolides and derivatives	250.8532091
Helveticoside|C08869	533.2755833	-1	[M-H]-	QBILRDAMJUPXCX-AGAUEGNUSA-N	C29H42O9	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O	Cardenolide glycosides and derivatives	216.2600771
Helveticoside|C08869	555.2575833	-1	[M+Na-2H]-	QBILRDAMJUPXCX-AGAUEGNUSA-N	C29H42O9	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O	Cardenolide glycosides and derivatives	218.4334278
Helveticoside|C08869	579.2810833	-1	[M+HCOO]-	QBILRDAMJUPXCX-AGAUEGNUSA-N	C29H42O9	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O	Cardenolide glycosides and derivatives	220.969681
Labriformidin|C08870	559.2184623	-1	[M-H]-	WSTYKMSHUMUSAY-HBXZBPGDSA-N	C29H36O11	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O	Cardenolide glycosides and derivatives	220.1366782
Labriformidin|C08870	581.2004623	-1	[M+Na-2H]-	WSTYKMSHUMUSAY-HBXZBPGDSA-N	C29H36O11	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O	Cardenolide glycosides and derivatives	222.0236876
Labriformidin|C08870	605.2239623	-1	[M+HCOO]-	WSTYKMSHUMUSAY-HBXZBPGDSA-N	C29H36O11	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O	Cardenolide glycosides and derivatives	224.2443358
Labriformin|C08871	616.2221678	-1	[M-H]-	BGKAKFOJZRBENJ-YWBLJHEQSA-N	C31H39NO10S	C[C@@H]1CC2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2	Cardenolide glycosides and derivatives	220.4552628
Labriformin|C08871	638.2041678	-1	[M+Na-2H]-	BGKAKFOJZRBENJ-YWBLJHEQSA-N	C31H39NO10S	C[C@@H]1CC2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2	Cardenolide glycosides and derivatives	222.8863842
Labriformin|C08871	662.2276678	-1	[M+HCOO]-	BGKAKFOJZRBENJ-YWBLJHEQSA-N	C31H39NO10S	C[C@@H]1CC2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2	Cardenolide glycosides and derivatives	225.6916464
Lanceotoxin A|C08872	619.2759772	-1	[M-H]-	IDZGCABQJKWSHL-GSMIIGJLSA-N	C32H44O12	C[C@@H]([C@@H]([C@H]([C@H](C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)OC(=O)C)O)C5=COC(=O)C=C5)C)C=O)O)O)O)O	Bufanolides and derivatives	230.3865227
Lanceotoxin A|C08872	641.2579772	-1	[M+Na-2H]-	IDZGCABQJKWSHL-GSMIIGJLSA-N	C32H44O12	C[C@@H]([C@@H]([C@H]([C@H](C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)OC(=O)C)O)C5=COC(=O)C=C5)C)C=O)O)O)O)O	Bufanolides and derivatives	233.7147104
Lanceotoxin A|C08872	665.2814772	-1	[M+HCOO]-	IDZGCABQJKWSHL-GSMIIGJLSA-N	C32H44O12	C[C@@H]([C@@H]([C@H]([C@H](C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)OC(=O)C)O)C5=COC(=O)C=C5)C)C=O)O)O)O)O	Bufanolides and derivatives	237.4978188
Lanceotoxin B|C08873	603.2810626	-1	[M-H]-	IKNIMVNUBXHADS-YGGZPGJKSA-N	C32H44O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)OC(=O)C)O)C6=COC(=O)C=C6)C)C=O)O)O)O	Bufanolides and derivatives	225.7205464
Lanceotoxin B|C08873	625.2630626	-1	[M+Na-2H]-	IKNIMVNUBXHADS-YGGZPGJKSA-N	C32H44O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)OC(=O)C)O)C6=COC(=O)C=C6)C)C=O)O)O)O	Bufanolides and derivatives	228.8200716
Lanceotoxin B|C08873	649.2865626	-1	[M+HCOO]-	IKNIMVNUBXHADS-YGGZPGJKSA-N	C32H44O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)OC(=O)C)O)C6=COC(=O)C=C6)C)C=O)O)O)O	Bufanolides and derivatives	232.3567794
Musaroside|C08875	563.286148	-1	[M-H]-	TYVPUZUDLFQZOP-CROJTKMBSA-N	C30H44O10	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O	Cardenolide glycosides and derivatives	221.6117841
Musaroside|C08875	585.268148	-1	[M+Na-2H]-	TYVPUZUDLFQZOP-CROJTKMBSA-N	C30H44O10	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O	Cardenolide glycosides and derivatives	224.2253481
Musaroside|C08875	609.291648	-1	[M+HCOO]-	TYVPUZUDLFQZOP-CROJTKMBSA-N	C30H44O10	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O	Cardenolide glycosides and derivatives	227.2378242
Neriifolin|C08876	533.3119688	-1	[M-H]-	VPUNMTHWNSJUOG-BAOINKAISA-N	C30H46O8	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O	Cardenolide glycosides and derivatives	214.0926286
Neriifolin|C08876	555.2939688	-1	[M+Na-2H]-	VPUNMTHWNSJUOG-BAOINKAISA-N	C30H46O8	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O	Cardenolide glycosides and derivatives	216.6931107
Neriifolin|C08876	579.3174688	-1	[M+HCOO]-	VPUNMTHWNSJUOG-BAOINKAISA-N	C30H46O8	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O	Cardenolide glycosides and derivatives	219.6939994
Rhodexin A|C08877	535.2912333	-1	[M-H]-	HFMLTKBZNAPPNY-CEKKCSHUSA-N	C29H44O9	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O	Cardenolide glycosides and derivatives	216.1555658
Rhodexin A|C08877	557.2732333	-1	[M+Na-2H]-	HFMLTKBZNAPPNY-CEKKCSHUSA-N	C29H44O9	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O	Cardenolide glycosides and derivatives	218.5116369
Rhodexin A|C08877	581.2967333	-1	[M+HCOO]-	HFMLTKBZNAPPNY-CEKKCSHUSA-N	C29H44O9	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O	Cardenolide glycosides and derivatives	221.2468396
Sarmentoloside|C08878	567.2810626	-1	[M-H]-	BUGNRCRUPAIYMD-VBVNMADNSA-N	C29H44O11	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O	Cardenolide glycosides and derivatives	224.2099896
Sarmentoloside|C08878	589.2630626	-1	[M+Na-2H]-	BUGNRCRUPAIYMD-VBVNMADNSA-N	C29H44O11	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O	Cardenolide glycosides and derivatives	226.551853
Sarmentoloside|C08878	613.2865626	-1	[M+HCOO]-	BUGNRCRUPAIYMD-VBVNMADNSA-N	C29H44O11	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O	Cardenolide glycosides and derivatives	229.2707187
Scillaren A|C08879	691.3334921	-1	[M-H]-	NXJOCELNFPGKIV-ARHXXGKOSA-N	C36H52O13	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Bufanolides and derivatives	233.4333567
Scillaren A|C08879	713.3154921	-1	[M+Na-2H]-	NXJOCELNFPGKIV-ARHXXGKOSA-N	C36H52O13	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Bufanolides and derivatives	237.6955569
Scillaren A|C08879	737.3389921	-1	[M+HCOO]-	NXJOCELNFPGKIV-ARHXXGKOSA-N	C36H52O13	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Bufanolides and derivatives	242.4771339
Scilliroside|C08880	619.2759772	-1	[M-H]-	LSMIOFMZNVEEBR-ICLSSMQGSA-N	C32H44O12	CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O	Bufanolides and derivatives	229.4617737
Scilliroside|C08880	641.2579772	-1	[M+Na-2H]-	LSMIOFMZNVEEBR-ICLSSMQGSA-N	C32H44O12	CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O	Bufanolides and derivatives	232.686017
Scilliroside|C08880	665.2814772	-1	[M+HCOO]-	LSMIOFMZNVEEBR-ICLSSMQGSA-N	C32H44O12	CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O	Bufanolides and derivatives	236.3562612
k-Strophanthoside|C08881	871.3968803	-1	[M-H]-	CTNPHHZPAJYPFO-QFLJTSPFSA-N	C42H64O19	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O	Cardenolide glycosides and derivatives	265.0427685
k-Strophanthoside|C08881	893.3788803	-1	[M+Na-2H]-	CTNPHHZPAJYPFO-QFLJTSPFSA-N	C42H64O19	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O	Cardenolide glycosides and derivatives	270.3220583
k-Strophanthoside|C08881	917.4023803	-1	[M+HCOO]-	CTNPHHZPAJYPFO-QFLJTSPFSA-N	C42H64O19	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O	Cardenolide glycosides and derivatives	276.1541644
Thevetin A|C08882	871.3968803	-1	[M-H]-	WPNLWBRKPZXVGD-QMFRUYISSA-N	C42H64O19	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O	Cardenolide glycosides and derivatives	263.3710698
Thevetin A|C08882	893.3788803	-1	[M+Na-2H]-	WPNLWBRKPZXVGD-QMFRUYISSA-N	C42H64O19	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O	Cardenolide glycosides and derivatives	268.6784449
Thevetin A|C08882	917.4023803	-1	[M+HCOO]-	WPNLWBRKPZXVGD-QMFRUYISSA-N	C42H64O19	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O	Cardenolide glycosides and derivatives	274.5401027
Uscharidin|C08883	529.2442831	-1	[M-H]-	YOCULAYFPPWLRI-OLEQQPCLSA-N	C29H38O9	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O	Cardenolide glycosides and derivatives	214.3392002
Uscharidin|C08883	551.2262831	-1	[M+Na-2H]-	YOCULAYFPPWLRI-OLEQQPCLSA-N	C29H38O9	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O	Cardenolide glycosides and derivatives	216.2241235
Uscharidin|C08883	575.2497831	-1	[M+HCOO]-	YOCULAYFPPWLRI-OLEQQPCLSA-N	C29H38O9	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O	Cardenolide glycosides and derivatives	218.4447023
Vernadigin|C08884	563.286148	-1	[M-H]-	NAQIOLFTZRJOKV-OBDZMSMTSA-N	C30H44O10	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O	Cardenolide glycosides and derivatives	222.1941645
Vernadigin|C08884	585.268148	-1	[M+Na-2H]-	NAQIOLFTZRJOKV-OBDZMSMTSA-N	C30H44O10	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O	Cardenolide glycosides and derivatives	224.7167157
Vernadigin|C08884	609.291648	-1	[M+HCOO]-	NAQIOLFTZRJOKV-OBDZMSMTSA-N	C30H44O10	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O	Cardenolide glycosides and derivatives	227.630842
Agavoside A|C08885	591.3538337	-1	[M-H]-	NVCUAFIUMZCPGV-RGIGLGGVSA-N	C33H52O9	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1	Steroidal saponins	222.1173638
Agavoside A|C08885	613.3358337	-1	[M+Na-2H]-	NVCUAFIUMZCPGV-RGIGLGGVSA-N	C33H52O9	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1	Steroidal saponins	225.6322172
Agavoside A|C08885	637.3593337	-1	[M+HCOO]-	NVCUAFIUMZCPGV-RGIGLGGVSA-N	C33H52O9	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1	Steroidal saponins	229.6257002
Asparagoside A|C08886	577.3745691	-1	[M-H]-	ZNEIIZNXGCIAAL-TXUJEBAWSA-N	C33H54O8	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1	Steroidal saponins	217.715668
Asparagoside A|C08886	599.3565691	-1	[M+Na-2H]-	ZNEIIZNXGCIAAL-TXUJEBAWSA-N	C33H54O8	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1	Steroidal saponins	221.2665082
Asparagoside A|C08886	623.3800691	-1	[M+HCOO]-	ZNEIIZNXGCIAAL-TXUJEBAWSA-N	C33H54O8	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1	Steroidal saponins	225.3013033
Avenacoside A|C08887	1061.51739	-1	[M-H]-	XNKSKPFVXMYCKU-QTPGKRPGSA-N	C51H82O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Steroidal saponins	292.0741679
Avenacoside A|C08887	1083.49939	-1	[M+Na-2H]-	XNKSKPFVXMYCKU-QTPGKRPGSA-N	C51H82O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Steroidal saponins	298.2378757
Avenacoside A|C08887	1107.52289	-1	[M+HCOO]-	XNKSKPFVXMYCKU-QTPGKRPGSA-N	C51H82O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Steroidal saponins	304.9510151
Convallagenin A|C08890	447.3115749	-1	[M-H]-	ZUAUXYWVXMTADI-ZRUUGFNHSA-N	C27H44O5	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O)O)C)O)C)C)OC1	Triterpenoids	209.4808415
Convallagenin A|C08890	469.2935749	-1	[M+Na-2H]-	ZUAUXYWVXMTADI-ZRUUGFNHSA-N	C27H44O5	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O)O)C)O)C)C)OC1	Triterpenoids	211.3438916
Convallagenin A|C08890	493.3170749	-1	[M+HCOO]-	ZUAUXYWVXMTADI-ZRUUGFNHSA-N	C27H44O5	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O)O)C)O)C)C)OC1	Triterpenoids	213.5492926
Convallamarogenin|C08891	429.3010102	-1	[M-H]-	XLHFBXMTUNORSV-ZENYHQJXSA-N	C27H42O4	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6	Triterpenoids	207.5262116
Convallamarogenin|C08891	451.2830102	-1	[M+Na-2H]-	XLHFBXMTUNORSV-ZENYHQJXSA-N	C27H42O4	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6	Triterpenoids	209.1498781
Convallamarogenin|C08891	475.3065102	-1	[M+HCOO]-	XLHFBXMTUNORSV-ZENYHQJXSA-N	C27H42O4	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6	Triterpenoids	211.0938038
Convallasaponin A|C08893	579.3538337	-1	[M-H]-	CDJCQFDFKCXDKX-ZCYOMUHCSA-N	C32H52O9	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)O)C)C)OC1	Steroidal saponins	221.3471884
Convallasaponin A|C08893	601.3358337	-1	[M+Na-2H]-	CDJCQFDFKCXDKX-ZCYOMUHCSA-N	C32H52O9	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)O)C)C)OC1	Steroidal saponins	224.7734883
Convallasaponin A|C08893	625.3593337	-1	[M+HCOO]-	CDJCQFDFKCXDKX-ZCYOMUHCSA-N	C32H52O9	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)O)C)C)OC1	Steroidal saponins	228.6728265
Deltonin|C08894	883.4696514	-1	[M-H]-	OLAMGHNQGZIWHZ-YIKYYZBWSA-N	C45H72O17	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1	Steroidal saponins	254.4092562
Deltonin|C08894	905.4516514	-1	[M+Na-2H]-	OLAMGHNQGZIWHZ-YIKYYZBWSA-N	C45H72O17	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1	Steroidal saponins	260.3783248
Deltonin|C08894	929.4751514	-1	[M+HCOO]-	OLAMGHNQGZIWHZ-YIKYYZBWSA-N	C45H72O17	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1	Steroidal saponins	266.9519324
Deltoside|C08895	1063.53304	-1	[M-H]-	RPYHJEFMMXMMHG-AATSBFCISA-N	C51H84O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	300.9892639
Deltoside|C08895	1085.51504	-1	[M+Na-2H]-	RPYHJEFMMXMMHG-AATSBFCISA-N	C51H84O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	307.1921429
Deltoside|C08895	1109.53854	-1	[M+HCOO]-	RPYHJEFMMXMMHG-AATSBFCISA-N	C51H84O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	313.9459168
Digitogenin|C08896	447.3115749	-1	[M-H]-	COVOPPXLDJVUSC-JPYPKGSXSA-N	C27H44O5	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)O)C)OC1	Triterpenoids	209.2789826
Digitogenin|C08896	469.2935749	-1	[M+Na-2H]-	COVOPPXLDJVUSC-JPYPKGSXSA-N	C27H44O5	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)O)C)OC1	Triterpenoids	211.1313259
Digitogenin|C08896	493.3170749	-1	[M+HCOO]-	COVOPPXLDJVUSC-JPYPKGSXSA-N	C27H44O5	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)O)C)OC1	Triterpenoids	213.3250651
Dioscin|C08897	867.4747368	-1	[M-H]-	VNONINPVFQTJOC-ZGXDEBHDSA-N	C45H72O16	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1	Steroidal saponins	248.1241298
Dioscin|C08897	889.4567368	-1	[M+Na-2H]-	VNONINPVFQTJOC-ZGXDEBHDSA-N	C45H72O16	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1	Steroidal saponins	254.11175
Dioscin|C08897	913.4802368	-1	[M+HCOO]-	VNONINPVFQTJOC-ZGXDEBHDSA-N	C45H72O16	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1	Steroidal saponins	260.709102
Diosgenin|C08898	413.3060955	-1	[M-H]-	WQLVFSAGQJTQCK-VKROHFNGSA-N	C27H42O3	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1	Triterpenoids	206.0802401
Diosgenin|C08898	435.2880955	-1	[M+Na-2H]-	WQLVFSAGQJTQCK-VKROHFNGSA-N	C27H42O3	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1	Triterpenoids	207.6221089
Diosgenin|C08898	459.3115955	-1	[M+HCOO]-	WQLVFSAGQJTQCK-VKROHFNGSA-N	C27H42O3	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1	Triterpenoids	209.4766972
Gitogenin|C08899	431.3166602	-1	[M-H]-	FWCXELAAYFYCSR-RYKNUXCGSA-N	C27H44O4	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1	Triterpenoids	207.2212282
Gitogenin|C08899	453.2986602	-1	[M+Na-2H]-	FWCXELAAYFYCSR-RYKNUXCGSA-N	C27H44O4	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1	Triterpenoids	208.9767679
Gitogenin|C08899	477.3221602	-1	[M+HCOO]-	FWCXELAAYFYCSR-RYKNUXCGSA-N	C27H44O4	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1	Triterpenoids	211.0651062
Gitonin|C08900	1049.51739	-1	[M-H]-	AULWDENWMBJIIQ-KFRXWHRXSA-N	C50H82O23	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1	Steroidal saponins	285.8283743
Gitonin|C08900	1071.49939	-1	[M+Na-2H]-	AULWDENWMBJIIQ-KFRXWHRXSA-N	C50H82O23	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1	Steroidal saponins	292.0300089
Gitonin|C08900	1095.52289	-1	[M+HCOO]-	AULWDENWMBJIIQ-KFRXWHRXSA-N	C50H82O23	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1	Steroidal saponins	298.7899592
Gracillin|C08901	883.4696514	-1	[M-H]-	YQEMAEKYNNOCBY-IEMDQPGHSA-N	C45H72O17	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1	Steroidal saponins	254.1132933
Gracillin|C08901	905.4516514	-1	[M+Na-2H]-	YQEMAEKYNNOCBY-IEMDQPGHSA-N	C45H72O17	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1	Steroidal saponins	260.0668909
Gracillin|C08901	929.4751514	-1	[M+HCOO]-	YQEMAEKYNNOCBY-IEMDQPGHSA-N	C45H72O17	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1	Steroidal saponins	266.6252007
Hecogenin|C08902	429.3010102	-1	[M-H]-	QOLRLLFJMZLYQJ-LOBDNJQFSA-N	C27H42O4	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1	Triterpenoids	207.8421172
Hecogenin|C08902	451.2830102	-1	[M+Na-2H]-	QOLRLLFJMZLYQJ-LOBDNJQFSA-N	C27H42O4	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1	Triterpenoids	209.4848699
Hecogenin|C08902	475.3065102	-1	[M+HCOO]-	QOLRLLFJMZLYQJ-LOBDNJQFSA-N	C27H42O4	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1	Triterpenoids	211.4494235
Officinalisnin I|C08904	919.4907808	-1	[M-H]-	SORUXVRKWOHYEO-YGNOLRTQSA-N	C45H76O19	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O	Steroidal saponins	274.6989891
Officinalisnin I|C08904	941.4727808	-1	[M+Na-2H]-	SORUXVRKWOHYEO-YGNOLRTQSA-N	C45H76O19	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O	Steroidal saponins	280.825273
Officinalisnin I|C08904	965.4962808	-1	[M+HCOO]-	SORUXVRKWOHYEO-YGNOLRTQSA-N	C45H76O19	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O	Steroidal saponins	287.5536074
Osladin|C08905	885.4853015	-1	[M-H]-	QZOALWMSYRBZSA-XSAMIUIESA-N	C45H74O17	C[C@@H]1CCC(O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@@H](C)C3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C	Steroidal glycosides	257.4853332
Osladin|C08905	907.4673015	-1	[M+Na-2H]-	QZOALWMSYRBZSA-XSAMIUIESA-N	C45H74O17	C[C@@H]1CCC(O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@@H](C)C3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C	Steroidal glycosides	263.633748
Osladin|C08905	931.4908015	-1	[M+HCOO]-	QZOALWMSYRBZSA-XSAMIUIESA-N	C45H74O17	C[C@@H]1CCC(O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@@H](C)C3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C	Steroidal glycosides	270.3965983
Parillin|C08906	1047.538125	-1	[M-H]-	DLUTTXMPJCVUFR-HJCIYZGTSA-N	C51H84O22	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1	Steroidal saponins	280.6481838
Parillin|C08906	1069.520125	-1	[M+Na-2H]-	DLUTTXMPJCVUFR-HJCIYZGTSA-N	C51H84O22	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1	Steroidal saponins	286.9903416
Parillin|C08906	1093.543625	-1	[M+HCOO]-	DLUTTXMPJCVUFR-HJCIYZGTSA-N	C51H84O22	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1	Steroidal saponins	293.9067807
Protodioscin|C08907	1047.538125	-1	[M-H]-	LVTJOONKWUXEFR-UEZXSUPNSA-N	C51H84O22	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	292.874566
Protodioscin|C08907	1069.520125	-1	[M+Na-2H]-	LVTJOONKWUXEFR-UEZXSUPNSA-N	C51H84O22	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	299.14545
Protodioscin|C08907	1093.543625	-1	[M+HCOO]-	LVTJOONKWUXEFR-UEZXSUPNSA-N	C51H84O22	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	305.9751513
Protogracillin|C08908	1063.53304	-1	[M-H]-	GMCGZPQYTRHQRU-DKWQWWTLSA-N	C51H84O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	301.4529813
Protogracillin|C08908	1085.51504	-1	[M+Na-2H]-	GMCGZPQYTRHQRU-DKWQWWTLSA-N	C51H84O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	307.6878283
Protogracillin|C08908	1109.53854	-1	[M+HCOO]-	GMCGZPQYTRHQRU-DKWQWWTLSA-N	C51H84O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	314.477871
Ruscogenin|C08909	429.3010102	-1	[M-H]-	QMQIQBOGXYYATH-IDABPMKMSA-N	C27H42O4	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1	Triterpenoids	207.9188777
Ruscogenin|C08909	451.2830102	-1	[M+Na-2H]-	QMQIQBOGXYYATH-IDABPMKMSA-N	C27H42O4	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1	Triterpenoids	209.5642504
Ruscogenin|C08909	475.3065102	-1	[M+HCOO]-	QMQIQBOGXYYATH-IDABPMKMSA-N	C27H42O4	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1	Triterpenoids	211.5317805
Ruscoside|C08910	1047.501739	-1	[M-H]-	PKQGPNNFRIIDFC-MTRMYNQZSA-N	C50H80O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	299.3649978
Ruscoside|C08910	1069.483739	-1	[M+Na-2H]-	PKQGPNNFRIIDFC-MTRMYNQZSA-N	C50H80O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	305.4398448
Ruscoside|C08910	1093.507239	-1	[M+HCOO]-	PKQGPNNFRIIDFC-MTRMYNQZSA-N	C50H80O23	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Steroidal saponins	312.0599591
Sarsasapogenin 3-O-4G-rhamnosylsophoroside|C08912	885.4853015	-1	[M-H]-	BCUDKRWNGQAFLF-PJFZGHSASA-N	C45H74O17	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1	Steroidal saponins	251.7994769
Sarsasapogenin 3-O-4G-rhamnosylsophoroside|C08912	907.4673015	-1	[M+Na-2H]-	BCUDKRWNGQAFLF-PJFZGHSASA-N	C45H74O17	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1	Steroidal saponins	257.8456125
Sarsasapogenin 3-O-4G-rhamnosylsophoroside|C08912	931.4908015	-1	[M+HCOO]-	BCUDKRWNGQAFLF-PJFZGHSASA-N	C45H74O17	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1	Steroidal saponins	264.5012608
Tigonin|C08915	1195.575298	-1	[M-H]-	QERHBVOJJKVACB-NAURGQNWSA-N	C56H92O27	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1	Steroidal saponins	312.2569625
Tigonin|C08915	1217.557298	-1	[M+Na-2H]-	QERHBVOJJKVACB-NAURGQNWSA-N	C56H92O27	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1	Steroidal saponins	318.0851604
Tigonin|C08915	1241.580798	-1	[M+HCOO]-	QERHBVOJJKVACB-NAURGQNWSA-N	C56H92O27	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1	Steroidal saponins	324.3850088
Tokoronin|C08916	579.3538337	-1	[M-H]-	GZMNAJUVLAIUAJ-QULIKHEVSA-N	C32H52O9	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H]([C@@H]([C@H](C6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)C)OC1	Steroidal saponins	221.0967227
Tokoronin|C08916	601.3358337	-1	[M+Na-2H]-	GZMNAJUVLAIUAJ-QULIKHEVSA-N	C32H52O9	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H]([C@@H]([C@H](C6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)C)OC1	Steroidal saponins	224.4182505
Tokoronin|C08916	625.3593337	-1	[M+HCOO]-	GZMNAJUVLAIUAJ-QULIKHEVSA-N	C32H52O9	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H]([C@@H]([C@H](C6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)C)OC1	Steroidal saponins	228.2038517
Yamogenin 3-O-neohesperidoside|C08919	721.4168279	-1	[M-H]-	HDXIQHTUNGFJIC-SFYWSABLSA-N	C39H62O12	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1	Steroidal saponins	232.8725215
Yamogenin 3-O-neohesperidoside|C08919	743.3988279	-1	[M+Na-2H]-	HDXIQHTUNGFJIC-SFYWSABLSA-N	C39H62O12	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1	Steroidal saponins	237.8570569
Yamogenin 3-O-neohesperidoside|C08919	767.4223279	-1	[M+HCOO]-	HDXIQHTUNGFJIC-SFYWSABLSA-N	C39H62O12	C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1	Steroidal saponins	243.4166925
Abrusoside A|C08920	645.3643984	-1	[M-H]-	CJHYXUPCGHKJOO-OMWWMXIRSA-N	C36H54O10	CC1=CC[C@H](OC1=O)[C@@H](C)C2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C	Triterpene saponins	226.6882389
Abrusoside A|C08920	667.3463984	-1	[M+Na-2H]-	CJHYXUPCGHKJOO-OMWWMXIRSA-N	C36H54O10	CC1=CC[C@H](OC1=O)[C@@H](C)C2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C	Triterpene saponins	230.8638036
Abrusoside A|C08920	691.3698984	-1	[M+HCOO]-	CJHYXUPCGHKJOO-OMWWMXIRSA-N	C36H54O10	CC1=CC[C@H](OC1=O)[C@@H](C)C2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C	Triterpene saponins	235.5640628
Aescin|C08921	1129.543604	-1	[M-H]-	AXNVHPCVMSNXNP-OXPBSUTMSA-N	C55H86O24	C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C	Triterpene saponins	275.0373946
Aescin|C08921	1151.525604	-1	[M+Na-2H]-	AXNVHPCVMSNXNP-OXPBSUTMSA-N	C55H86O24	C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C	Triterpene saponins	281.2451702
Aescin|C08921	1175.549104	-1	[M+HCOO]-	AXNVHPCVMSNXNP-OXPBSUTMSA-N	C55H86O24	C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C	Triterpene saponins	287.9652635
Aridanin|C08922	658.4324184	-1	[M-H]-	VRFWJSCLROXBBW-FUHHSGJXSA-N	C38H61NO8	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O	Triterpene saponins	223.6615393
Aridanin|C08922	680.4144184	-1	[M+Na-2H]-	VRFWJSCLROXBBW-FUHHSGJXSA-N	C38H61NO8	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O	Triterpene saponins	228.1049139
Aridanin|C08922	704.4379184	-1	[M+HCOO]-	VRFWJSCLROXBBW-FUHHSGJXSA-N	C38H61NO8	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O	Triterpene saponins	233.0898685
Arvensoside A|C08923	941.5115163	-1	[M-H]-	MHCDFIFLMYBWIV-PLLMSDPHSA-N	C48H78O18	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O	Triterpene saponins	253.7704571
Arvensoside A|C08923	963.4935163	-1	[M+Na-2H]-	MHCDFIFLMYBWIV-PLLMSDPHSA-N	C48H78O18	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O	Triterpene saponins	260.0581994
Arvensoside A|C08923	987.5170163	-1	[M+HCOO]-	MHCDFIFLMYBWIV-PLLMSDPHSA-N	C48H78O18	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O	Triterpene saponins	266.9440606
Astragaloside III|C08924	783.4536074	-1	[M-H]-	FVFSMBDVZVUETN-BQAOMNQWSA-N	C41H68O14	C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O	Cucurbitacin glycosides	246.1918529
Astragaloside III|C08924	805.4356074	-1	[M+Na-2H]-	FVFSMBDVZVUETN-BQAOMNQWSA-N	C41H68O14	C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O	Cucurbitacin glycosides	251.799755
Astragaloside III|C08924	829.4591074	-1	[M+HCOO]-	FVFSMBDVZVUETN-BQAOMNQWSA-N	C41H68O14	C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O	Cucurbitacin glycosides	258.0177764
Astrasieversianin XVI|C08925	929.5115163	-1	[M-H]-	OHYHOQFXLXSVIP-SOMZREBESA-N	C47H78O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6C[C@@H]([C@H]5C3(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)[C@]9(CC[C@H](O9)C(C)(C)O)C)C)O)O)O)O)O	Cucurbitacin glycosides	264.5910909
Astrasieversianin XVI|C08925	951.4935163	-1	[M+Na-2H]-	OHYHOQFXLXSVIP-SOMZREBESA-N	C47H78O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6C[C@@H]([C@H]5C3(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)[C@]9(CC[C@H](O9)C(C)(C)O)C)C)O)O)O)O)O	Cucurbitacin glycosides	270.9383151
Astrasieversianin XVI|C08925	975.5170163	-1	[M+HCOO]-	OHYHOQFXLXSVIP-SOMZREBESA-N	C47H78O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6C[C@@H]([C@H]5C3(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)[C@]9(CC[C@H](O9)C(C)(C)O)C)C)O)O)O)O)O	Cucurbitacin glycosides	277.9052667
Avenacin A-1|C08926	1092.538459	-1	[M-H]-	SYXUBXTYGFJFEH-PFTGTSLFSA-N	C55H83NO21	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7NC)(C)C=O)C)O)C)O4)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Triterpenoids	252.3089746
Avenacin A-1|C08926	1114.520459	-1	[M+Na-2H]-	SYXUBXTYGFJFEH-PFTGTSLFSA-N	C55H83NO21	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7NC)(C)C=O)C)O)C)O4)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Triterpenoids	258.4118771
Avenacin A-1|C08926	1138.543959	-1	[M+HCOO]-	SYXUBXTYGFJFEH-PFTGTSLFSA-N	C55H83NO21	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7NC)(C)C=O)C)O)C)O4)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Triterpenoids	265.0330458
Avenacin B-2|C08927	1047.516996	-1	[M-H]-	RTMPAEPNXWUCGZ-ITFDNFFVSA-N	C54H80O20	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7)(C)C=O)C)O)C)O4)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Triterpenoids	239.3137556
Avenacin B-2|C08927	1069.498996	-1	[M+Na-2H]-	RTMPAEPNXWUCGZ-ITFDNFFVSA-N	C54H80O20	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7)(C)C=O)C)O)C)O4)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Triterpenoids	245.47014
Avenacin B-2|C08927	1093.522496	-1	[M+HCOO]-	RTMPAEPNXWUCGZ-ITFDNFFVSA-N	C54H80O20	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7)(C)C=O)C)O)C)O4)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Triterpenoids	252.165841
Mulberrofuran C|C08928	579.1660327	-1	[M-H]-	WTGKDESIYCVAOP-UNTHUGQZSA-N	C34H28O9	CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O	2-arylbenzofuran flavonoids	227.3755217
Mulberrofuran C|C08928	601.1480327	-1	[M+Na-2H]-	WTGKDESIYCVAOP-UNTHUGQZSA-N	C34H28O9	CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O	2-arylbenzofuran flavonoids	228.7857257
Mulberrofuran C|C08928	625.1715327	-1	[M+HCOO]-	WTGKDESIYCVAOP-UNTHUGQZSA-N	C34H28O9	CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O	2-arylbenzofuran flavonoids	230.4999575
alpha-Pyrufuran|C08929	273.0768237	-1	[M-H]-	LZNMTWGKSPOPIR-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O	Dibenzofurans	165.3963524
alpha-Pyrufuran|C08929	295.0588237	-1	[M+Na-2H]-	LZNMTWGKSPOPIR-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O	Dibenzofurans	164.8673211
alpha-Pyrufuran|C08929	319.0823237	-1	[M+HCOO]-	LZNMTWGKSPOPIR-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O	Dibenzofurans	164.4069862
Azukisaponin III|C08930	809.4328719	-1	[M-H]-	FXYSHYMHTAACSV-FTHMGGAWSA-N	C42H66O15	C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O	Triterpene saponins	242.0215343
Azukisaponin III|C08930	831.4148719	-1	[M+Na-2H]-	FXYSHYMHTAACSV-FTHMGGAWSA-N	C42H66O15	C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O	Triterpene saponins	247.4989322
Azukisaponin III|C08930	855.4383719	-1	[M+HCOO]-	FXYSHYMHTAACSV-FTHMGGAWSA-N	C42H66O15	C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O	Triterpene saponins	253.563953
Barringtogenol C|C08931	489.3585251	-1	[M-H]-	AYDKOFQQBHRXEW-AAUPIIFFSA-N	C30H50O5	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O	Triterpenoids	212.7399702
Barringtogenol C|C08931	511.3405251	-1	[M+Na-2H]-	AYDKOFQQBHRXEW-AAUPIIFFSA-N	C30H50O5	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O	Triterpenoids	215.2049965
Barringtogenol C|C08931	535.3640251	-1	[M+HCOO]-	AYDKOFQQBHRXEW-AAUPIIFFSA-N	C30H50O5	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O	Triterpenoids	218.060937
Bayogenin 3-O-cellobioside|C08932	811.448522	-1	[M-H]-	GQPGGSOQFNPVJI-XXRVHFCASA-N	C42H68O15	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C	Triterpene saponins	244.3668387
Bayogenin 3-O-cellobioside|C08932	833.430522	-1	[M+Na-2H]-	GQPGGSOQFNPVJI-XXRVHFCASA-N	C42H68O15	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C	Triterpene saponins	249.9612139
Bayogenin 3-O-cellobioside|C08932	857.454022	-1	[M+HCOO]-	GQPGGSOQFNPVJI-XXRVHFCASA-N	C42H68O15	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C	Triterpene saponins	256.1516384
Camellidin I|C08933	1145.538519	-1	[M-H]-	TVDLDADJOJWXBX-USVUDFSPSA-N	C55H86O25	CC(=O)O[C@@]12CC(CC[C@@H]1C(=O)C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)(C)C	Triterpenoids	278.0434317
Camellidin I|C08933	1167.520519	-1	[M+Na-2H]-	TVDLDADJOJWXBX-USVUDFSPSA-N	C55H86O25	CC(=O)O[C@@]12CC(CC[C@@H]1C(=O)C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)(C)C	Triterpenoids	284.1591797
Camellidin I|C08933	1191.544019	-1	[M+HCOO]-	TVDLDADJOJWXBX-USVUDFSPSA-N	C55H86O25	CC(=O)O[C@@]12CC(CC[C@@H]1C(=O)C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)(C)C	Triterpenoids	290.7809191
Camellidin II|C08934	1103.527954	-1	[M-H]-	IILVEMAGCSQHDC-SDYIUMBZSA-N	C53H84O24	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@H]5[C@]4(CC(CC5)(C)C)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O	Triterpenoids	283.0545424
Camellidin II|C08934	1125.509954	-1	[M+Na-2H]-	IILVEMAGCSQHDC-SDYIUMBZSA-N	C53H84O24	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@H]5[C@]4(CC(CC5)(C)C)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O	Triterpenoids	289.2605786
Camellidin II|C08934	1149.533454	-1	[M+HCOO]-	IILVEMAGCSQHDC-SDYIUMBZSA-N	C53H84O24	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@H]5[C@]4(CC(CC5)(C)C)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O	Triterpenoids	296.0008789
Cimicifugoside|C08935	673.359313	-1	[M-H]-	XUJMHSCMPCZWOV-UJAIUVFWSA-N	C37H54O11	C[C@@H]1CC2(C3C(O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C	Cycloartanols and derivatives	230.1092384
Cimicifugoside|C08935	695.341313	-1	[M+Na-2H]-	XUJMHSCMPCZWOV-UJAIUVFWSA-N	C37H54O11	C[C@@H]1CC2(C3C(O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C	Cycloartanols and derivatives	234.3380375
Cimicifugoside|C08935	719.364813	-1	[M+HCOO]-	XUJMHSCMPCZWOV-UJAIUVFWSA-N	C37H54O11	C[C@@H]1CC2(C3C(O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C	Cycloartanols and derivatives	239.0895929
Colubrin|C08936	939.4958662	-1	[M-H]-	ZIUOAVDHMLNSNY-QGEXMSAISA-N	C48H76O18	CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C)(C)O)C	Triterpenoids	246.3971829
Colubrin|C08936	961.4778662	-1	[M+Na-2H]-	ZIUOAVDHMLNSNY-QGEXMSAISA-N	C48H76O18	CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C)(C)O)C	Triterpenoids	252.8889311
Colubrin|C08936	985.5013662	-1	[M+HCOO]-	ZIUOAVDHMLNSNY-QGEXMSAISA-N	C48H76O18	CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C)(C)O)C	Triterpenoids	259.9967262
Colubrinoside|C08937	981.5064309	-1	[M-H]-	XZQXLJBNWHQGAB-OVVKAUKKSA-N	C50H78O19	CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)OC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)OC(=O)C)C)(C)O)C	Triterpenoids	246.5497071
Colubrinoside|C08937	1003.488431	-1	[M+Na-2H]-	XZQXLJBNWHQGAB-OVVKAUKKSA-N	C50H78O19	CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)OC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)OC(=O)C)C)(C)O)C	Triterpenoids	253.1213437
Colubrinoside|C08937	1027.511931	-1	[M+HCOO]-	XZQXLJBNWHQGAB-OVVKAUKKSA-N	C50H78O19	CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)OC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)OC(=O)C)C)(C)O)C	Triterpenoids	260.2950486
Cyclofoetoside B|C08939	931.5271664	-1	[M-H]-	JDYWIMCSAUNOHC-OOLFRTMQSA-N	C47H80O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3C[C@]4([C@@H]5CC[C@H]6[C@@]([C@H](CC[C@]67[C@]5(C7)CC[C@@]4(C3[C@H](C)CC[C@@H](C(C)(C)O)O)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)(C)CO)C)O)O)O)O)O)O	Cucurbitacin glycosides	274.5952878
Cyclofoetoside B|C08939	953.5091664	-1	[M+Na-2H]-	JDYWIMCSAUNOHC-OOLFRTMQSA-N	C47H80O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3C[C@]4([C@@H]5CC[C@H]6[C@@]([C@H](CC[C@]67[C@]5(C7)CC[C@@]4(C3[C@H](C)CC[C@@H](C(C)(C)O)O)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)(C)CO)C)O)O)O)O)O)O	Cucurbitacin glycosides	281.0238045
Cyclofoetoside B|C08939	977.5326664	-1	[M+HCOO]-	JDYWIMCSAUNOHC-OOLFRTMQSA-N	C47H80O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3C[C@]4([C@@H]5CC[C@H]6[C@@]([C@H](CC[C@]67[C@]5(C7)CC[C@@]4(C3[C@H](C)CC[C@@H](C(C)(C)O)O)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)(C)CO)C)O)O)O)O)O)O	Cucurbitacin glycosides	288.0753649
Desglucomusennin|C08940	867.4747368	-1	[M-H]-	TVXISIJXIXGTQS-PNVPXRELSA-N	C45H72O16	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O	Triterpenoids	240.6721687
Desglucomusennin|C08940	889.4567368	-1	[M+Na-2H]-	TVXISIJXIXGTQS-PNVPXRELSA-N	C45H72O16	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O	Triterpenoids	246.6324044
Desglucomusennin|C08940	913.4802368	-1	[M+HCOO]-	TVXISIJXIXGTQS-PNVPXRELSA-N	C45H72O16	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O	Triterpenoids	253.1961393
Dianoside A|C08941	809.4328719	-1	[M-H]-	YYXPXYDYZRXSJH-BEVNDZSHSA-N	C42H66O15	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Triterpene saponins	242.3461396
Dianoside A|C08941	831.4148719	-1	[M+Na-2H]-	YYXPXYDYZRXSJH-BEVNDZSHSA-N	C42H66O15	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Triterpene saponins	247.8530759
Dianoside A|C08941	855.4383719	-1	[M+HCOO]-	YYXPXYDYZRXSJH-BEVNDZSHSA-N	C42H66O15	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Triterpene saponins	253.9490673
Echinocystic acid|C08942	471.3479604	-1	[M-H]-	YKOPWPOFWMYZJZ-PRIAQAIDSA-N	C30H48O4	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O	Triterpenoids	213.4974191
Echinocystic acid|C08942	493.3299604	-1	[M+Na-2H]-	YKOPWPOFWMYZJZ-PRIAQAIDSA-N	C30H48O4	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O	Triterpenoids	215.6259141
Echinocystic acid|C08942	517.3534604	-1	[M+HCOO]-	YKOPWPOFWMYZJZ-PRIAQAIDSA-N	C30H48O4	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O	Triterpenoids	218.1149861
Flaccidin B|C08943	747.432478	-1	[M-H]-	OPTUUKHEYUERDZ-BNYPRUPSSA-N	C41H64O12	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H](C(=O)[C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Triterpenoids	229.1966677
Flaccidin B|C08943	769.414478	-1	[M+Na-2H]-	OPTUUKHEYUERDZ-BNYPRUPSSA-N	C41H64O12	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H](C(=O)[C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Triterpenoids	234.3418807
Flaccidin B|C08943	793.437978	-1	[M+HCOO]-	OPTUUKHEYUERDZ-BNYPRUPSSA-N	C41H64O12	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H](C(=O)[C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Triterpenoids	240.0645227
Ginsenoside Re|C08944	945.5428164	-1	[M-H]-	PWAOOJDMFUQOKB-WCZZMFLVSA-N	C48H82O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O	Triterpene saponins	256.3793267
Ginsenoside Re|C08944	967.5248164	-1	[M+Na-2H]-	PWAOOJDMFUQOKB-WCZZMFLVSA-N	C48H82O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O	Triterpene saponins	263.1288242
Ginsenoside Re|C08944	991.5483164	-1	[M+HCOO]-	PWAOOJDMFUQOKB-WCZZMFLVSA-N	C48H82O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O	Triterpene saponins	270.5211448
Ginsenoside Rf|C08945	799.4849076	-1	[M-H]-	UZIOUZHBUYLDHW-XUBRWZAZSA-N	C42H72O14	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C	Triterpenoids	243.3212411
Ginsenoside Rf|C08945	821.4669076	-1	[M+Na-2H]-	UZIOUZHBUYLDHW-XUBRWZAZSA-N	C42H72O14	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C	Triterpenoids	249.4021916
Ginsenoside Rf|C08945	845.4904076	-1	[M+HCOO]-	UZIOUZHBUYLDHW-XUBRWZAZSA-N	C42H72O14	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C	Triterpenoids	256.1271483
Ginsenoside Rg1|C08946	799.4849076	-1	[M-H]-	YURJSTAIMNSZAE-HHNZYBFYSA-N	C42H72O14	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C	Triterpene saponins	242.5476343
Ginsenoside Rg1|C08946	821.4669076	-1	[M+Na-2H]-	YURJSTAIMNSZAE-HHNZYBFYSA-N	C42H72O14	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C	Triterpene saponins	248.5393107
Ginsenoside Rg1|C08946	845.4904076	-1	[M+HCOO]-	YURJSTAIMNSZAE-HHNZYBFYSA-N	C42H72O14	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C	Triterpene saponins	255.1695096
Gymnemic acid I|C08947	805.4379573	-1	[M-H]-	VEFSVJGWJQPWFS-ZXKKMYOJSA-N	C43H66O14	C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O	Triterpene saponins	242.5473414
Gymnemic acid I|C08947	827.4199573	-1	[M+Na-2H]-	VEFSVJGWJQPWFS-ZXKKMYOJSA-N	C43H66O14	C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O	Triterpene saponins	248.2864447
Gymnemic acid I|C08947	851.4434573	-1	[M+HCOO]-	VEFSVJGWJQPWFS-ZXKKMYOJSA-N	C43H66O14	C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O	Triterpene saponins	254.6316751
beta-Pyrufuran|C08948	273.0768237	-1	[M-H]-	XLCIGBDZQKRLPH-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)O)OC	Dibenzofurans	165.3963524
beta-Pyrufuran|C08948	295.0588237	-1	[M+Na-2H]-	XLCIGBDZQKRLPH-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)O)OC	Dibenzofurans	164.8673211
beta-Pyrufuran|C08948	319.0823237	-1	[M+HCOO]-	XLCIGBDZQKRLPH-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)O)OC	Dibenzofurans	164.4069862
Gypenoside XXV|C08949	929.5115163	-1	[M-H]-	KHPWSKNLAFECBO-NSMVKXLTSA-N	C47H78O18	CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)([C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=O)C)C)O)C	Triterpene saponins	258.7882614
Gypenoside XXV|C08949	951.4935163	-1	[M+Na-2H]-	KHPWSKNLAFECBO-NSMVKXLTSA-N	C47H78O18	CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)([C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=O)C)C)O)C	Triterpene saponins	265.3861904
Gypenoside XXV|C08949	975.5170163	-1	[M+HCOO]-	KHPWSKNLAFECBO-NSMVKXLTSA-N	C47H78O18	CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)([C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=O)C)C)O)C	Triterpene saponins	272.6171798
Gypsogenin|C08950	469.3323103	-1	[M-H]-	QMHCWDVPABYZMC-MYPRUECHSA-N	C30H46O4	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O	Triterpenoids	212.6042186
Gypsogenin|C08950	491.3143103	-1	[M+Na-2H]-	QMHCWDVPABYZMC-MYPRUECHSA-N	C30H46O4	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O	Triterpenoids	214.5948714
Gypsogenin|C08950	515.3378103	-1	[M+HCOO]-	QMHCWDVPABYZMC-MYPRUECHSA-N	C30H46O4	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O	Triterpenoids	216.9331112
Pseudorhodomyrtoxin|C08951	427.1762035	-1	[M-H]-	VQBYYZVWUPSKDT-UHFFFAOYSA-N	C24H28O7	CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O	Dibenzofurans	209.7334293
Pseudorhodomyrtoxin|C08951	449.1582035	-1	[M+Na-2H]-	VQBYYZVWUPSKDT-UHFFFAOYSA-N	C24H28O7	CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O	Dibenzofurans	210.6153274
Pseudorhodomyrtoxin|C08951	473.1817035	-1	[M+HCOO]-	VQBYYZVWUPSKDT-UHFFFAOYSA-N	C24H28O7	CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O	Dibenzofurans	211.7417191
Gypsogenin 3-O-rhamnosylglucuronide|C08952	791.4223072	-1	[M-H]-	OLFGQBKWRYLUAQ-KHXUXTKLSA-N	C42H64O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3CC[C@]4([C@H]([C@]3(C)C=O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)C(=O)O)O)O)O)O	Triterpene saponins	236.9542183
Gypsogenin 3-O-rhamnosylglucuronide|C08952	813.4043072	-1	[M+Na-2H]-	OLFGQBKWRYLUAQ-KHXUXTKLSA-N	C42H64O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3CC[C@]4([C@H]([C@]3(C)C=O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)C(=O)O)O)O)O)O	Triterpene saponins	242.31781
Gypsogenin 3-O-rhamnosylglucuronide|C08952	837.4278072	-1	[M+HCOO]-	OLFGQBKWRYLUAQ-KHXUXTKLSA-N	C42H64O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3CC[C@]4([C@H]([C@]3(C)C=O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)C(=O)O)O)O)O)O	Triterpene saponins	248.2637736
Hederagenin 3-O-arabinoside|C08953	603.3902192	-1	[M-H]-	QUBNLZCADIYAFW-RITZIESXSA-N	C35H56O8	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O	Triterpenoids	219.3695629
Hederagenin 3-O-arabinoside|C08953	625.3722192	-1	[M+Na-2H]-	QUBNLZCADIYAFW-RITZIESXSA-N	C35H56O8	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O	Triterpenoids	223.0990962
Hederagenin 3-O-arabinoside|C08953	649.3957192	-1	[M+HCOO]-	QUBNLZCADIYAFW-RITZIESXSA-N	C35H56O8	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O	Triterpenoids	227.3198267
alpha-Hederin|C08954	749.4481281	-1	[M-H]-	KEOITPILCOILGM-LLJOFIFVSA-N	C41H66O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	Triterpenoids	229.6713966
alpha-Hederin|C08954	771.4301281	-1	[M+Na-2H]-	KEOITPILCOILGM-LLJOFIFVSA-N	C41H66O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	Triterpenoids	234.8952383
alpha-Hederin|C08954	795.4536281	-1	[M+HCOO]-	KEOITPILCOILGM-LLJOFIFVSA-N	C41H66O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	Triterpenoids	240.7030777
beta-Hederin|C08955	733.4532135	-1	[M-H]-	IBAJNOZMACNWJD-HVUPOBLPSA-N	C41H66O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	Triterpenoids	225.5416755
beta-Hederin|C08955	755.4352135	-1	[M+Na-2H]-	IBAJNOZMACNWJD-HVUPOBLPSA-N	C41H66O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	Triterpenoids	230.7362271
beta-Hederin|C08955	779.4587135	-1	[M+HCOO]-	IBAJNOZMACNWJD-HVUPOBLPSA-N	C41H66O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	Triterpenoids	236.5158294
Helianthoside A|C08956	1057.55886	-1	[M-H]-	GAMQIEGJRMEAEJ-NIJXBJTFSA-N	C53H86O21	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O)O)O)O	Triterpene saponins	260.9158083
Helianthoside A|C08956	1079.54086	-1	[M+Na-2H]-	GAMQIEGJRMEAEJ-NIJXBJTFSA-N	C53H86O21	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O)O)O)O	Triterpene saponins	267.2730778
Helianthoside A|C08956	1103.56436	-1	[M+HCOO]-	GAMQIEGJRMEAEJ-NIJXBJTFSA-N	C53H86O21	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O)O)O)O	Triterpene saponins	274.1858123
Ilexolide A|C08957	585.3796545	-1	[M-H]-	FHYVXROQJGJCKH-GBYWDZGLSA-N	C35H54O7	C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O)C)C)C2=C1C)C)C(=O)O	Triterpene saponins	219.3015962
Ilexolide A|C08957	607.3616545	-1	[M+Na-2H]-	FHYVXROQJGJCKH-GBYWDZGLSA-N	C35H54O7	C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O)C)C)C2=C1C)C)C(=O)O	Triterpene saponins	222.8124149
Ilexolide A|C08957	631.3851545	-1	[M+HCOO]-	FHYVXROQJGJCKH-GBYWDZGLSA-N	C35H54O7	C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O)C)C)C2=C1C)C)C(=O)O	Triterpene saponins	226.7975763
Lemmatoxin|C08958	941.5115163	-1	[M-H]-	TYICKMXQSIBGGU-MFGNEZQYSA-N	C48H78O18	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O	Triterpene saponins	249.5825162
Lemmatoxin|C08958	963.4935163	-1	[M+Na-2H]-	TYICKMXQSIBGGU-MFGNEZQYSA-N	C48H78O18	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O	Triterpene saponins	255.8325522
Lemmatoxin|C08958	987.5170163	-1	[M+HCOO]-	TYICKMXQSIBGGU-MFGNEZQYSA-N	C48H78O18	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O	Triterpene saponins	262.6839212
Medicagenic acid 3-O-triglucoside|C08959	987.4806101	-1	[M-H]-	HIZNXZVTIKIPSM-NGVQALMWSA-N	C48H76O21	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)C	Triterpene saponins	271.1769955
Medicagenic acid 3-O-triglucoside|C08959	1009.46261	-1	[M+Na-2H]-	HIZNXZVTIKIPSM-NGVQALMWSA-N	C48H76O21	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)C	Triterpene saponins	277.3550459
Medicagenic acid 3-O-triglucoside|C08959	1033.48611	-1	[M+HCOO]-	HIZNXZVTIKIPSM-NGVQALMWSA-N	C48H76O21	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)C	Triterpene saponins	284.1085024
Musennin|C08960	1029.52756	-1	[M-H]-	ZMEIKTTXONUYNX-SWMOGPPLSA-N	C51H82O21	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Triterpenoids	262.5210774
Musennin|C08960	1051.50956	-1	[M+Na-2H]-	ZMEIKTTXONUYNX-SWMOGPPLSA-N	C51H82O21	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Triterpenoids	268.8093913
Musennin|C08960	1075.53306	-1	[M+HCOO]-	ZMEIKTTXONUYNX-SWMOGPPLSA-N	C51H82O21	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O	Triterpenoids	275.6596213
Notoginsenoside R1|C08961	931.5271664	-1	[M-H]-	LLPWNQMSUYAGQI-OOSPGMBYSA-N	C47H80O18	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C	Triterpene saponins	256.874109
Notoginsenoside R1|C08961	953.5091664	-1	[M+Na-2H]-	LLPWNQMSUYAGQI-OOSPGMBYSA-N	C47H80O18	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C	Triterpene saponins	263.5338881
Notoginsenoside R1|C08961	977.5326664	-1	[M+HCOO]-	LLPWNQMSUYAGQI-OOSPGMBYSA-N	C47H80O18	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C	Triterpene saponins	270.8357914
Olaxoside|C08962	939.4958662	-1	[M-H]-	FWGUQBCYEUGRPQ-IRWWUQPRSA-N	C48H76O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O	Triterpene saponins	250.4511706
Olaxoside|C08962	961.4778662	-1	[M+Na-2H]-	FWGUQBCYEUGRPQ-IRWWUQPRSA-N	C48H76O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O	Triterpene saponins	256.7112303
Olaxoside|C08962	985.5013662	-1	[M+HCOO]-	FWGUQBCYEUGRPQ-IRWWUQPRSA-N	C48H76O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O	Triterpene saponins	263.565061
Oleanoglycotoxin-A|C08963	941.5115163	-1	[M-H]-	IPJFUYXEIWFMMG-ZFZFIKJNSA-N	C48H78O18	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O	Triterpene saponins	249.5825162
Oleanoglycotoxin-A|C08963	963.4935163	-1	[M+Na-2H]-	IPJFUYXEIWFMMG-ZFZFIKJNSA-N	C48H78O18	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O	Triterpene saponins	255.8325522
Oleanoglycotoxin-A|C08963	987.5170163	-1	[M+HCOO]-	IPJFUYXEIWFMMG-ZFZFIKJNSA-N	C48H78O18	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O	Triterpene saponins	262.6839212
Oleanoic acid 3-O-glucuronide|C08964	631.3851338	-1	[M-H]-	IUCHKMAZAWJNBJ-RCYXVVTDSA-N	C36H56O9	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O	Triterpene saponins	223.9402091
Oleanoic acid 3-O-glucuronide|C08964	653.3671338	-1	[M+Na-2H]-	IUCHKMAZAWJNBJ-RCYXVVTDSA-N	C36H56O9	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O	Triterpene saponins	227.8946677
Oleanoic acid 3-O-glucuronide|C08964	677.3906338	-1	[M+HCOO]-	IUCHKMAZAWJNBJ-RCYXVVTDSA-N	C36H56O9	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O	Triterpene saponins	232.3543968
Pfaffic acid|C08965	439.3217456	-1	[M-H]-	AXDBORJNOUXIBC-FZVIGMKHSA-N	C29H44O3	C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3C2)C)C(=O)O	Triterpenoids	207.6971536
Pfaffic acid|C08965	461.3037456	-1	[M+Na-2H]-	AXDBORJNOUXIBC-FZVIGMKHSA-N	C29H44O3	C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3C2)C)C(=O)O	Triterpenoids	209.1795178
Pfaffic acid|C08965	485.3272456	-1	[M+HCOO]-	AXDBORJNOUXIBC-FZVIGMKHSA-N	C29H44O3	C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3C2)C)C(=O)O	Triterpenoids	210.9621075
Pfaffoside A|C08966	747.3960925	-1	[M-H]-	BXKCSGRUPJSGIF-NLBSSAROSA-N	C40H60O13	C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]3C2)C)C(=O)O	Triterpenoids	228.2918871
Pfaffoside A|C08966	769.3780925	-1	[M+Na-2H]-	BXKCSGRUPJSGIF-NLBSSAROSA-N	C40H60O13	C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]3C2)C)C(=O)O	Triterpenoids	233.0236706
Pfaffoside A|C08966	793.4015925	-1	[M+HCOO]-	BXKCSGRUPJSGIF-NLBSSAROSA-N	C40H60O13	C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]3C2)C)C(=O)O	Triterpenoids	238.2979086
Phytolaccoside B|C08968	663.3749631	-1	[M-H]-	SFZVDNKTWPZIJG-ACNZYQHGSA-N	C36H56O11	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC	Triterpenoids	229.495977
Phytolaccoside B|C08968	685.3569631	-1	[M+Na-2H]-	SFZVDNKTWPZIJG-ACNZYQHGSA-N	C36H56O11	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC	Triterpenoids	233.7429041
Phytolaccoside B|C08968	709.3804631	-1	[M+HCOO]-	SFZVDNKTWPZIJG-ACNZYQHGSA-N	C36H56O11	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC	Triterpenoids	238.5138786
Pittoside A|C08969	767.4586928	-1	[M-H]-	XDUHPWUVLBIBFS-GLVVCSOHSA-N	C41H68O13	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H](C[C@@]6([C@H]5CC([C@H]([C@@H]6O)O)(C)C)CO)O)C)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O	Triterpene saponins	238.7056893
Pittoside A|C08969	789.4406928	-1	[M+Na-2H]-	XDUHPWUVLBIBFS-GLVVCSOHSA-N	C41H68O13	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H](C[C@@]6([C@H]5CC([C@H]([C@@H]6O)O)(C)C)CO)O)C)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O	Triterpene saponins	244.2173597
Pittoside A|C08969	813.4641928	-1	[M+HCOO]-	XDUHPWUVLBIBFS-GLVVCSOHSA-N	C41H68O13	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H](C[C@@]6([C@H]5CC([C@H]([C@@H]6O)O)(C)C)CO)O)C)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O	Triterpene saponins	250.3296799
Primulasaponin|C08970	1103.56434	-1	[M-H]-	DQUUSJCGJNQFPG-CBMAJASRSA-N	C54H88O23	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)C(=O)O)O)CO)O)O)O)O)O	Triterpene saponins	267.8137119
Primulasaponin|C08970	1125.54634	-1	[M+Na-2H]-	DQUUSJCGJNQFPG-CBMAJASRSA-N	C54H88O23	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)C(=O)O)O)CO)O)O)O)O)O	Triterpene saponins	274.0557322
Primulasaponin|C08970	1149.56984	-1	[M+HCOO]-	DQUUSJCGJNQFPG-CBMAJASRSA-N	C54H88O23	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)C(=O)O)O)CO)O)O)O)O)O	Triterpene saponins	280.8321254
Propapyriogenin A2|C08971	483.3115749	-1	[M-H]-	LJMPUEBWSQXCRU-LJHQDYJOSA-N	C30H44O5	C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)C)O)C)(C)C	Triterpenoids	216.6748073
Propapyriogenin A2|C08971	505.2935749	-1	[M+Na-2H]-	LJMPUEBWSQXCRU-LJHQDYJOSA-N	C30H44O5	C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)C)O)C)(C)C	Triterpenoids	218.7221777
Propapyriogenin A2|C08971	529.3170749	-1	[M+HCOO]-	LJMPUEBWSQXCRU-LJHQDYJOSA-N	C30H44O5	C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)C)O)C)(C)C	Triterpenoids	221.1215823
Quillaic acid|C08972	485.3272249	-1	[M-H]-	MQUFAARYGOUYEV-UAWZMHPWSA-N	C30H46O5	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O	Triterpenoids	214.008917
Quillaic acid|C08972	507.3092249	-1	[M+Na-2H]-	MQUFAARYGOUYEV-UAWZMHPWSA-N	C30H46O5	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O	Triterpenoids	216.1320881
Quillaic acid|C08972	531.3327249	-1	[M+HCOO]-	MQUFAARYGOUYEV-UAWZMHPWSA-N	C30H46O5	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O	Triterpenoids	218.61403
Rotundioside B|C08973	1182.51333	-1	[M-H]-	ZUXZMGHPLSOYHC-JYJHDFCMSA-M	C54H87O26S	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C)C)(C)C)OS(=O)(=O)[O-]	Triterpene saponins	300.4327879
Rotundioside B|C08973	1204.49533	-1	[M+Na-2H]-	ZUXZMGHPLSOYHC-JYJHDFCMSA-M	C54H87O26S	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C)C)(C)C)OS(=O)(=O)[O-]	Triterpene saponins	306.2090642
Rotundioside B|C08973	1228.51883	-1	[M+HCOO]-	ZUXZMGHPLSOYHC-JYJHDFCMSA-M	C54H87O26S	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C)C)(C)C)OS(=O)(=O)[O-]	Triterpene saponins	312.4433925
Sainfuran|C08974	285.0768237	-1	[M-H]-	BVSPXSLCUKWRNP-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O	2-arylbenzofuran flavonoids	168.8174478
Sainfuran|C08974	307.0588237	-1	[M+Na-2H]-	BVSPXSLCUKWRNP-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O	2-arylbenzofuran flavonoids	168.2516665
Sainfuran|C08974	331.0823237	-1	[M+HCOO]-	BVSPXSLCUKWRNP-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O	2-arylbenzofuran flavonoids	167.7633928
Saikosaponin A|C08975	779.4586928	-1	[M-H]-	KYWSCMDFVARMPN-MSSMMRRTSA-N	C42H68O13	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O	Triterpene saponins	234.1158053
Saikosaponin A|C08975	801.4406928	-1	[M+Na-2H]-	KYWSCMDFVARMPN-MSSMMRRTSA-N	C42H68O13	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O	Triterpene saponins	239.5002914
Saikosaponin A|C08975	825.4641928	-1	[M+HCOO]-	KYWSCMDFVARMPN-MSSMMRRTSA-N	C42H68O13	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O	Triterpene saponins	245.4731769
Saikosaponin BK1|C08976	925.5166017	-1	[M-H]-	PYJMYPPFWASOJX-YSNVVKQWSA-N	C48H78O17	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O	Triterpene saponins	247.5511548
Saikosaponin BK1|C08976	947.4986017	-1	[M+Na-2H]-	PYJMYPPFWASOJX-YSNVVKQWSA-N	C48H78O17	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O	Triterpene saponins	253.8271834
Saikosaponin BK1|C08976	971.5221017	-1	[M+HCOO]-	PYJMYPPFWASOJX-YSNVVKQWSA-N	C48H78O17	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O	Triterpene saponins	260.7115391
Toxol|C08979	217.0869944	-1	[M-H]-	KWZYQHQNOWRQRG-OLZOCXBDSA-N	C13H14O3	CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O	Acetophenones	151.8965312
Toxol|C08979	239.0689944	-1	[M+Na-2H]-	KWZYQHQNOWRQRG-OLZOCXBDSA-N	C13H14O3	CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O	Acetophenones	151.9861448
Toxol|C08979	263.0924944	-1	[M+HCOO]-	KWZYQHQNOWRQRG-OLZOCXBDSA-N	C13H14O3	CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O	Acetophenones	152.1895546
Soyasapogenol B|C08980	457.3686959	-1	[M-H]-	YOQAQNKGFOLRGT-UXXABWCISA-N	C30H50O3	C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O	Triterpenoids	210.3528641
Soyasapogenol B|C08980	479.3506959	-1	[M+Na-2H]-	YOQAQNKGFOLRGT-UXXABWCISA-N	C30H50O3	C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O	Triterpenoids	212.5102797
Soyasapogenol B|C08980	503.3741959	-1	[M+HCOO]-	YOQAQNKGFOLRGT-UXXABWCISA-N	C30H50O3	C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O	Triterpenoids	215.0320357
Toxyl angelate|C08981	299.1288593	-1	[M-H]-	LQUPQVIPBLTZNW-WGTSBNPKSA-N	C18H20O4	C/C=C(/C)\C(=O)O[C@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)C)C(=C)C	Acetophenones	176.3710489
Toxyl angelate|C08981	321.1108593	-1	[M+Na-2H]-	LQUPQVIPBLTZNW-WGTSBNPKSA-N	C18H20O4	C/C=C(/C)\C(=O)O[C@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)C)C(=C)C	Acetophenones	176.1697679
Toxyl angelate|C08981	345.1343593	-1	[M+HCOO]-	LQUPQVIPBLTZNW-WGTSBNPKSA-N	C18H20O4	C/C=C(/C)\C(=O)O[C@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)C)C(=C)C	Acetophenones	176.0813301
Soyasaponin I|C08983	941.5115163	-1	[M-H]-	PTDAHAWQAGSZDD-IOVCITQVSA-N	C48H78O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	Triterpene saponins	253.4477199
Soyasaponin I|C08983	963.4935163	-1	[M+Na-2H]-	PTDAHAWQAGSZDD-IOVCITQVSA-N	C48H78O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	Triterpene saponins	259.7208475
Soyasaponin I|C08983	987.5170163	-1	[M+HCOO]-	PTDAHAWQAGSZDD-IOVCITQVSA-N	C48H78O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	Triterpene saponins	266.5954128
Spinasaponin A|C08984	793.4379573	-1	[M-H]-	BQPYEFAVIPEQIK-CGCSGISQSA-N	C42H66O14	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O	Triterpene saponins	235.4677188
Spinasaponin A|C08984	815.4199573	-1	[M+Na-2H]-	BQPYEFAVIPEQIK-CGCSGISQSA-N	C42H66O14	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O	Triterpene saponins	240.9521837
Spinasaponin A|C08984	839.4434573	-1	[M+HCOO]-	BQPYEFAVIPEQIK-CGCSGISQSA-N	C42H66O14	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O	Triterpene saponins	247.02827
Thalicoside A|C08985	797.4692575	-1	[M-H]-	DWONHNNHWHSAHV-JJMLNUPDSA-N	C42H70O14	C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O	Cucurbitacin glycosides	244.0375063
Thalicoside A|C08985	819.4512575	-1	[M+Na-2H]-	DWONHNNHWHSAHV-JJMLNUPDSA-N	C42H70O14	C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O	Cucurbitacin glycosides	249.8196521
Thalicoside A|C08985	843.4747575	-1	[M+HCOO]-	DWONHNNHWHSAHV-JJMLNUPDSA-N	C42H70O14	C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O	Cucurbitacin glycosides	256.2234932
Ursolic acid|C08988	455.3530458	-1	[M-H]-	WCGUUGGRBIKTOS-GPOJBZKASA-N	C30H48O3	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O	Triterpenoids	210.4625767
Ursolic acid|C08988	477.3350458	-1	[M+Na-2H]-	WCGUUGGRBIKTOS-GPOJBZKASA-N	C30H48O3	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O	Triterpenoids	212.4700504
Ursolic acid|C08988	501.3585458	-1	[M+HCOO]-	WCGUUGGRBIKTOS-GPOJBZKASA-N	C30H48O3	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O	Triterpenoids	214.827707
Yiamoloside B|C08990	823.448522	-1	[M-H]-	IDTIOCYBMWJUGJ-JEEHKKCPSA-N	C43H68O15	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC	Triterpene saponins	242.677343
Yiamoloside B|C08990	845.430522	-1	[M+Na-2H]-	IDTIOCYBMWJUGJ-JEEHKKCPSA-N	C43H68O15	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC	Triterpene saponins	248.4488046
Yiamoloside B|C08990	869.454022	-1	[M+HCOO]-	IDTIOCYBMWJUGJ-JEEHKKCPSA-N	C43H68O15	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC	Triterpene saponins	254.8226513
Ziziphin|C08991	979.5271664	-1	[M-H]-	SPFBVQWRJFUDBB-FYBFSNJASA-N	C51H80O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC(=O)C)OC(=O)C)C)O)O)O	Triterpenoids	240.9343028
Ziziphin|C08991	1001.509166	-1	[M+Na-2H]-	SPFBVQWRJFUDBB-FYBFSNJASA-N	C51H80O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC(=O)C)OC(=O)C)C)O)O)O	Triterpenoids	247.5751337
Ziziphin|C08991	1025.532666	-1	[M+HCOO]-	SPFBVQWRJFUDBB-FYBFSNJASA-N	C51H80O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC(=O)C)OC(=O)C)C)O)O)O	Triterpenoids	254.8221292
Tremetone|C08992	201.0920798	-1	[M-H]-	UVYUUQGGBNKRFU-CYBMUJFWSA-N	C13H14O2	CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C	Acetophenones	148.6077344
Tremetone|C08992	223.0740798	-1	[M+Na-2H]-	UVYUUQGGBNKRFU-CYBMUJFWSA-N	C13H14O2	CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C	Acetophenones	148.752391
Tremetone|C08992	247.0975798	-1	[M+HCOO]-	UVYUUQGGBNKRFU-CYBMUJFWSA-N	C13H14O2	CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C	Acetophenones	149.0122191
Vignafuran|C08993	269.081909	-1	[M-H]-	YCDZKMJZSGRQML-UHFFFAOYSA-N	C16H14O4	COC1=CC2=C(C=C1)C=C(O2)C3=C(C=C(C=C3)O)OC	2-arylbenzofuran flavonoids	165.4209159
Vignafuran|C08993	291.063909	-1	[M+Na-2H]-	YCDZKMJZSGRQML-UHFFFAOYSA-N	C16H14O4	COC1=CC2=C(C=C1)C=C(O2)C3=C(C=C(C=C3)O)OC	2-arylbenzofuran flavonoids	164.7675028
Vignafuran|C08993	315.087409	-1	[M+HCOO]-	YCDZKMJZSGRQML-UHFFFAOYSA-N	C16H14O4	COC1=CC2=C(C=C1)C=C(O2)C3=C(C=C(C=C3)O)OC	2-arylbenzofuran flavonoids	164.1792731
Aloesin|C08994	393.1190825	-1	[M-H]-	HKIKAXXIWJHWLY-ZIIYPAMZSA-N	C19H22O9	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Phenolic glycosides	195.8896681
Aloesin|C08994	415.1010825	-1	[M+Na-2H]-	HKIKAXXIWJHWLY-ZIIYPAMZSA-N	C19H22O9	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Phenolic glycosides	196.4117055
Aloesin|C08994	439.1245825	-1	[M+HCOO]-	HKIKAXXIWJHWLY-ZIIYPAMZSA-N	C19H22O9	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Phenolic glycosides	197.139506
Aurasperone D|C08995	555.1296472	-1	[M-H]-	DVSATZLPJVYIRI-UHFFFAOYSA-N	C31H24O10	CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C(C=C(C=C64)OC)O)O)C(=O)C=C(O5)C)OC	Naphthopyranones	226.9994136
Aurasperone D|C08995	577.1116472	-1	[M+Na-2H]-	DVSATZLPJVYIRI-UHFFFAOYSA-N	C31H24O10	CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C(C=C(C=C64)OC)O)O)C(=O)C=C(O5)C)OC	Naphthopyranones	227.9971062
Aurasperone D|C08995	601.1351472	-1	[M+HCOO]-	DVSATZLPJVYIRI-UHFFFAOYSA-N	C31H24O10	CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C(C=C(C=C64)OC)O)O)C(=O)C=C(O5)C)OC	Naphthopyranones	229.2598876
Biflorin|C08996	353.0877823	-1	[M-H]-	XTZWWMZDVUKEDJ-SPEJKDPOSA-N	C16H18O9	CC1=CC(=O)C2=C(C(=C(C=C2O1)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Phenolic glycosides	182.088239
Biflorin|C08996	375.0697823	-1	[M+Na-2H]-	XTZWWMZDVUKEDJ-SPEJKDPOSA-N	C16H18O9	CC1=CC(=O)C2=C(C(=C(C=C2O1)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Phenolic glycosides	182.114543
Biflorin|C08996	399.0932823	-1	[M+HCOO]-	XTZWWMZDVUKEDJ-SPEJKDPOSA-N	C16H18O9	CC1=CC(=O)C2=C(C(=C(C=C2O1)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Phenolic glycosides	182.2907024
Butyrylmallotochromene|C08997	469.1867682	-1	[M-H]-	KQDGTUWOPKXJII-UHFFFAOYSA-N	C26H30O8	CCCC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)O)CC3=C(C(=C(C(=C3OC)C)O)C(=O)C)O)O	Alkyl-phenylketones	218.5221254
Butyrylmallotochromene|C08997	491.1687682	-1	[M+Na-2H]-	KQDGTUWOPKXJII-UHFFFAOYSA-N	C26H30O8	CCCC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)O)CC3=C(C(=C(C(=C3OC)C)O)C(=O)C)O)O	Alkyl-phenylketones	219.7417759
Butyrylmallotochromene|C08997	515.1922682	-1	[M+HCOO]-	KQDGTUWOPKXJII-UHFFFAOYSA-N	C26H30O8	CCCC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)O)CC3=C(C(=C(C(=C3OC)C)O)C(=O)C)O)O	Alkyl-phenylketones	221.2368019
Cannabichromene|C08998	313.2172804	-1	[M-H]-	UVOLYTDXHDXWJU-UHFFFAOYSA-N	C21H30O2	CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O	1-benzopyrans	187.3519233
Cannabichromene|C08998	335.1992804	-1	[M+Na-2H]-	UVOLYTDXHDXWJU-UHFFFAOYSA-N	C21H30O2	CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O	1-benzopyrans	188.2055646
Cannabichromene|C08998	359.2227804	-1	[M+HCOO]-	UVOLYTDXHDXWJU-UHFFFAOYSA-N	C21H30O2	CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O	1-benzopyrans	189.2980421
Capillarisin|C08999	315.0510028	-1	[M-H]-	NTKNGUAZSFAKEE-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)OC3=CC=C(C=C3)O)O	Coumarins and derivatives	172.7136667
Capillarisin|C08999	337.0330028	-1	[M+Na-2H]-	NTKNGUAZSFAKEE-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)OC3=CC=C(C=C3)O)O	Coumarins and derivatives	171.969928
Capillarisin|C08999	361.0565028	-1	[M+HCOO]-	NTKNGUAZSFAKEE-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)OC3=CC=C(C=C3)O)O	Coumarins and derivatives	171.2852479
Cimifugin|C09000	305.1030384	-1	[M-H]-	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	C16H18O6	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O	Furanochromones	175.64456
Cimifugin|C09000	327.0850384	-1	[M+Na-2H]-	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	C16H18O6	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O	Furanochromones	175.5336945
Cimifugin|C09000	351.1085384	-1	[M+HCOO]-	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	C16H18O6	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O	Furanochromones	175.5480752
5,7-Dihydroxychromone|C09001	177.0193087	-1	[M-H]-	NYCXYKOXLNBYID-UHFFFAOYSA-N	C9H6O4	C1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	132.7118147
5,7-Dihydroxychromone|C09001	199.0013087	-1	[M+Na-2H]-	NYCXYKOXLNBYID-UHFFFAOYSA-N	C9H6O4	C1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	132.9722834
5,7-Dihydroxychromone|C09001	223.0248087	-1	[M+HCOO]-	NYCXYKOXLNBYID-UHFFFAOYSA-N	C9H6O4	C1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	133.3366621
8-(3,3-Dimethylallyl)spatheliachromene|C09002	325.1445094	-1	[M-H]-	NVMMHCGADVNCFH-UHFFFAOYSA-N	C20H22O4	CC1=CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(O3)(C)C)CC=C(C)C	Pyranochromenes	184.2429309
8-(3,3-Dimethylallyl)spatheliachromene|C09002	347.1265094	-1	[M+Na-2H]-	NVMMHCGADVNCFH-UHFFFAOYSA-N	C20H22O4	CC1=CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(O3)(C)C)CC=C(C)C	Pyranochromenes	183.7307353
8-(3,3-Dimethylallyl)spatheliachromene|C09002	371.1500094	-1	[M+HCOO]-	NVMMHCGADVNCFH-UHFFFAOYSA-N	C20H22O4	CC1=CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(O3)(C)C)CC=C(C)C	Pyranochromenes	183.3129456
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid|C09003	271.1339447	-1	[M-H]-	MCQWYGYDCGLCJD-UHFFFAOYSA-N	C17H20O3	CC(=CCC1=C2C(=CC(=C1)C(=O)O)C=CC(O2)(C)C)C	2,2-dimethyl-1-benzopyrans	168.9865443
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid|C09003	293.1159447	-1	[M+Na-2H]-	MCQWYGYDCGLCJD-UHFFFAOYSA-N	C17H20O3	CC(=CCC1=C2C(=CC(=C1)C(=O)O)C=CC(O2)(C)C)C	2,2-dimethyl-1-benzopyrans	168.7933982
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid|C09003	317.1394447	-1	[M+HCOO]-	MCQWYGYDCGLCJD-UHFFFAOYSA-N	C17H20O3	CC(=CCC1=C2C(=CC(=C1)C(=O)O)C=CC(O2)(C)C)C	2,2-dimethyl-1-benzopyrans	168.7103862
Drummondin A|C09004	469.1867682	-1	[M-H]-	LHWKHBMFNXXUHX-UHFFFAOYSA-N	C26H30O8	CCC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)O)CC3=C(C(C(=O)C(=C3O)C(=O)CC)(C)C)O)O	NA	217.6437975
Drummondin A|C09004	491.1687682	-1	[M+Na-2H]-	LHWKHBMFNXXUHX-UHFFFAOYSA-N	C26H30O8	CCC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)O)CC3=C(C(C(=O)C(=C3O)C(=O)CC)(C)C)O)O	NA	219.1290675
Drummondin A|C09004	515.1922682	-1	[M+HCOO]-	LHWKHBMFNXXUHX-UHFFFAOYSA-N	C26H30O8	CCC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)O)CC3=C(C(C(=O)C(=C3O)C(=O)CC)(C)C)O)O	NA	220.914868
Encecalin|C09005	231.1026445	-1	[M-H]-	WXVLCNREBFDEKS-UHFFFAOYSA-N	C14H16O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC	2,2-dimethyl-1-benzopyrans	157.598592
Encecalin|C09005	253.0846445	-1	[M+Na-2H]-	WXVLCNREBFDEKS-UHFFFAOYSA-N	C14H16O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC	2,2-dimethyl-1-benzopyrans	157.7032581
Encecalin|C09005	277.1081445	-1	[M+HCOO]-	WXVLCNREBFDEKS-UHFFFAOYSA-N	C14H16O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC	2,2-dimethyl-1-benzopyrans	157.9286129
Eupatoriochromene|C09006	217.0869944	-1	[M-H]-	SVUVYHFYZBCYRF-UHFFFAOYSA-N	C13H14O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O	2,2-dimethyl-1-benzopyrans	152.3112952
Eupatoriochromene|C09006	239.0689944	-1	[M+Na-2H]-	SVUVYHFYZBCYRF-UHFFFAOYSA-N	C13H14O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O	2,2-dimethyl-1-benzopyrans	152.424345
Eupatoriochromene|C09006	263.0924944	-1	[M+HCOO]-	SVUVYHFYZBCYRF-UHFFFAOYSA-N	C13H14O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O	2,2-dimethyl-1-benzopyrans	152.653621
Flindersiachromone|C09007	249.0920798	-1	[M-H]-	VNZNWFQJBFLELF-UHFFFAOYSA-N	C17H14O2	C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	161.1828101
Flindersiachromone|C09007	271.0740798	-1	[M+Na-2H]-	VNZNWFQJBFLELF-UHFFFAOYSA-N	C17H14O2	C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	160.4572726
Flindersiachromone|C09007	295.0975798	-1	[M+HCOO]-	VNZNWFQJBFLELF-UHFFFAOYSA-N	C17H14O2	C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	159.7932352
Frutinone A|C09008	263.0349588	-1	[M-H]-	RFWULRHBGYKEEZ-UHFFFAOYSA-N	C16H8O4	C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2	Coumarins and derivatives	160.6624094
Frutinone A|C09008	285.0169588	-1	[M+Na-2H]-	RFWULRHBGYKEEZ-UHFFFAOYSA-N	C16H8O4	C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2	Coumarins and derivatives	159.4794374
Frutinone A|C09008	309.0404588	-1	[M+HCOO]-	RFWULRHBGYKEEZ-UHFFFAOYSA-N	C16H8O4	C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2	Coumarins and derivatives	158.3088747
Isobutyrylmallotochromene|C09009	469.1867682	-1	[M-H]-	BYAZINICHUCWIL-UHFFFAOYSA-N	C26H30O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C(C)C)OC(C=C3)(C)C)O)OC	Alkyl-phenylketones	219.5021492
Isobutyrylmallotochromene|C09009	491.1687682	-1	[M+Na-2H]-	BYAZINICHUCWIL-UHFFFAOYSA-N	C26H30O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C(C)C)OC(C=C3)(C)C)O)OC	Alkyl-phenylketones	220.5680495
Isobutyrylmallotochromene|C09009	515.1922682	-1	[M+HCOO]-	BYAZINICHUCWIL-UHFFFAOYSA-N	C26H30O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C(C)C)OC(C=C3)(C)C)O)OC	Alkyl-phenylketones	221.8966792
Khellin|C09010	259.0611736	-1	[M-H]-	HSMPDPBYAYSOBC-UHFFFAOYSA-N	C14H12O5	CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC	Furanochromones	160.4921994
Khellin|C09010	281.0431736	-1	[M+Na-2H]-	HSMPDPBYAYSOBC-UHFFFAOYSA-N	C14H12O5	CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC	Furanochromones	159.9720251
Khellin|C09010	305.0666736	-1	[M+HCOO]-	HSMPDPBYAYSOBC-UHFFFAOYSA-N	C14H12O5	CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC	Furanochromones	159.5181238
Khellol glucoside|C09011	407.098347	-1	[M-H]-	SJRACCTZSAUMGO-WIMVFMHDSA-N	C19H20O10	COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Furanochromones	191.8921658
Khellol glucoside|C09011	429.080347	-1	[M+Na-2H]-	SJRACCTZSAUMGO-WIMVFMHDSA-N	C19H20O10	COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Furanochromones	191.9953919
Khellol glucoside|C09011	453.103847	-1	[M+HCOO]-	SJRACCTZSAUMGO-WIMVFMHDSA-N	C19H20O10	COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Furanochromones	192.2574963
Lathodoratin|C09012	205.0506089	-1	[M-H]-	SCZKCXUGDWJJGV-UHFFFAOYSA-N	C11H10O4	CCC1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	145.1772526
Lathodoratin|C09012	227.0326089	-1	[M+Na-2H]-	SCZKCXUGDWJJGV-UHFFFAOYSA-N	C11H10O4	CCC1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	145.231923
Lathodoratin|C09012	251.0561089	-1	[M+HCOO]-	SCZKCXUGDWJJGV-UHFFFAOYSA-N	C11H10O4	CCC1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	145.3878335
Mallotochromene|C09013	441.155468	-1	[M-H]-	DIXWVWLWNGDQEC-UHFFFAOYSA-N	C24H26O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C)OC(C=C3)(C)C)O)OC	Alkyl-phenylketones	211.11092
Mallotochromene|C09013	463.137468	-1	[M+Na-2H]-	DIXWVWLWNGDQEC-UHFFFAOYSA-N	C24H26O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C)OC(C=C3)(C)C)O)OC	Alkyl-phenylketones	211.9016599
Mallotochromene|C09013	487.160968	-1	[M+HCOO]-	DIXWVWLWNGDQEC-UHFFFAOYSA-N	C24H26O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C)OC(C=C3)(C)C)O)OC	Alkyl-phenylketones	212.9271284
5-O-Methylalloptaeroxylin|C09014	271.0975591	-1	[M-H]-	KADZFFQFRJPWDH-UHFFFAOYSA-N	C16H16O4	CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC	Pyranochromenes	167.9967601
5-O-Methylalloptaeroxylin|C09014	293.0795591	-1	[M+Na-2H]-	KADZFFQFRJPWDH-UHFFFAOYSA-N	C16H16O4	CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC	Pyranochromenes	167.5815131
5-O-Methylalloptaeroxylin|C09014	317.1030591	-1	[M+HCOO]-	KADZFFQFRJPWDH-UHFFFAOYSA-N	C16H16O4	CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC	Pyranochromenes	167.2541581
Methylripariochromene A|C09015	261.1132092	-1	[M-H]-	AVQQLPJWGXTKFZ-UHFFFAOYSA-N	C15H18O4	CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)OC	2,2-dimethyl-1-benzopyrans	165.9272513
Methylripariochromene A|C09015	283.0952092	-1	[M+Na-2H]-	AVQQLPJWGXTKFZ-UHFFFAOYSA-N	C15H18O4	CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)OC	2,2-dimethyl-1-benzopyrans	166.0208154
Methylripariochromene A|C09015	307.1187092	-1	[M+HCOO]-	AVQQLPJWGXTKFZ-UHFFFAOYSA-N	C15H18O4	CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)OC	2,2-dimethyl-1-benzopyrans	166.2422467
5-O-Methylvisamminol|C09016	289.1081238	-1	[M-H]-	DGFLRNOCLJGHLY-ZDUSSCGKSA-N	C16H18O5	CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC	Furanochromones	173.4479653
5-O-Methylvisamminol|C09016	311.0901238	-1	[M+Na-2H]-	DGFLRNOCLJGHLY-ZDUSSCGKSA-N	C16H18O5	CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC	Furanochromones	173.2771421
5-O-Methylvisamminol|C09016	335.1136238	-1	[M+HCOO]-	DGFLRNOCLJGHLY-ZDUSSCGKSA-N	C16H18O5	CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC	Furanochromones	173.2223108
Precocene I|C09017	189.0920798	-1	[M-H]-	CPTJXGLQLVPIGP-UHFFFAOYSA-N	C12H14O2	CC1(C=CC2=C(O1)C=C(C=C2)OC)C	Precocenes	144.3935929
Precocene I|C09017	211.0740798	-1	[M+Na-2H]-	CPTJXGLQLVPIGP-UHFFFAOYSA-N	C12H14O2	CC1(C=CC2=C(O1)C=C(C=C2)OC)C	Precocenes	144.7098114
Precocene I|C09017	235.0975798	-1	[M+HCOO]-	CPTJXGLQLVPIGP-UHFFFAOYSA-N	C12H14O2	CC1(C=CC2=C(O1)C=C(C=C2)OC)C	Precocenes	145.149824
Precocene II|C09018	219.1026445	-1	[M-H]-	PTIDGSWTMLSGAH-UHFFFAOYSA-N	C13H16O3	CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C	2,2-dimethyl-1-benzopyrans	153.966406
Precocene II|C09018	241.0846445	-1	[M+Na-2H]-	PTIDGSWTMLSGAH-UHFFFAOYSA-N	C13H16O3	CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C	2,2-dimethyl-1-benzopyrans	154.1551916
Precocene II|C09018	265.1081445	-1	[M+HCOO]-	PTIDGSWTMLSGAH-UHFFFAOYSA-N	C13H16O3	CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C	2,2-dimethyl-1-benzopyrans	154.4665409
1-Acetylaspidoalbidine|C09019	337.1921283	-1	[M-H]-	APHMCINPFLAAQH-NCYKPQTJSA-N	C21H26N2O2	CC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=CC=CC=C61)OCC4	Carbazoles	190.3312767
1-Acetylaspidoalbidine|C09019	359.1741283	-1	[M+Na-2H]-	APHMCINPFLAAQH-NCYKPQTJSA-N	C21H26N2O2	CC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=CC=CC=C61)OCC4	Carbazoles	190.0217406
1-Acetylaspidoalbidine|C09019	383.1976283	-1	[M+HCOO]-	APHMCINPFLAAQH-NCYKPQTJSA-N	C21H26N2O2	CC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=CC=CC=C61)OCC4	Carbazoles	189.8277257
Adifoline|C09020	423.1197511	-1	[M-H]-	DJWXVEDJWPDUBQ-DEALGVFLSA-N	C22H20N2O7	C[C@@H]1[C@@H]2[C@H](CC3=C4N1C5=C(C4=CC(=N3)C(=O)O)C=C(C=C5)O)C(=CO[C@@H]2O)C(=O)OC	Akageran and related alkaloids	202.0270929
Adifoline|C09020	445.1017511	-1	[M+Na-2H]-	DJWXVEDJWPDUBQ-DEALGVFLSA-N	C22H20N2O7	C[C@@H]1[C@@H]2[C@H](CC3=C4N1C5=C(C4=CC(=N3)C(=O)O)C=C(C=C5)O)C(=CO[C@@H]2O)C(=O)OC	Akageran and related alkaloids	202.1915583
Adifoline|C09020	469.1252511	-1	[M+HCOO]-	DJWXVEDJWPDUBQ-DEALGVFLSA-N	C22H20N2O7	C[C@@H]1[C@@H]2[C@H](CC3=C4N1C5=C(C4=CC(=N3)C(=O)O)C=C(C=C5)O)C(=CO[C@@H]2O)C(=O)OC	Akageran and related alkaloids	202.5283206
Affinine|C09021	323.1764782	-1	[M-H]-	PXFBZOLANLWPMH-SMLHJDAJSA-N	C20H24N2O2	C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@H]1C2CO)NC4=CC=CC=C34)C	Vobasan alkaloids	187.4209976
Affinine|C09021	345.1584782	-1	[M+Na-2H]-	PXFBZOLANLWPMH-SMLHJDAJSA-N	C20H24N2O2	C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@H]1C2CO)NC4=CC=CC=C34)C	Vobasan alkaloids	187.357587
Affinine|C09021	369.1819782	-1	[M+HCOO]-	PXFBZOLANLWPMH-SMLHJDAJSA-N	C20H24N2O2	C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@H]1C2CO)NC4=CC=CC=C34)C	Vobasan alkaloids	187.4343415
Affinisine|C09022	307.1815636	-1	[M-H]-	UVWQYWHKTZABSO-FZGOZLGSSA-N	C20H24N2O	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO	Macroline alkaloids	186.6367604
Affinisine|C09022	329.1635636	-1	[M+Na-2H]-	UVWQYWHKTZABSO-FZGOZLGSSA-N	C20H24N2O	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO	Macroline alkaloids	186.3187778
Affinisine|C09022	353.1870636	-1	[M+HCOO]-	UVWQYWHKTZABSO-FZGOZLGSSA-N	C20H24N2O	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO	Macroline alkaloids	186.1159029
Agroclavine|C09023	237.1396987	-1	[M-H]-	XJOOMMHNYOJWCZ-UKRRQHHQSA-N	C16H18N2	CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C	Clavines and derivatives	164.6160293
Agroclavine|C09023	259.1216987	-1	[M+Na-2H]-	XJOOMMHNYOJWCZ-UKRRQHHQSA-N	C16H18N2	CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C	Clavines and derivatives	164.0398012
Agroclavine|C09023	283.1451987	-1	[M+HCOO]-	XJOOMMHNYOJWCZ-UKRRQHHQSA-N	C16H18N2	CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C	Clavines and derivatives	163.5234189
Ajmalicine|C09024	351.1713928	-1	[M-H]-	GRTOGORTSDXSFK-XJTZBENFSA-N	C21H24N2O3	C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45	Yohimbine alkaloids	193.2541887
Ajmalicine|C09024	373.1533928	-1	[M+Na-2H]-	GRTOGORTSDXSFK-XJTZBENFSA-N	C21H24N2O3	C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45	Yohimbine alkaloids	193.1849238
Ajmalicine|C09024	397.1768928	-1	[M+HCOO]-	GRTOGORTSDXSFK-XJTZBENFSA-N	C21H24N2O3	C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45	Yohimbine alkaloids	193.2607599
Akuammicine|C09025	321.1608281	-1	[M-H]-	AGZMFTKKLPHOMT-ZSOFBXJNSA-N	C20H22N2O2	CC=C1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC	Strychnos alkaloids	187.3137378
Akuammicine|C09025	343.1428281	-1	[M+Na-2H]-	AGZMFTKKLPHOMT-ZSOFBXJNSA-N	C20H22N2O2	CC=C1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC	Strychnos alkaloids	186.9106775
Akuammicine|C09025	367.1663281	-1	[M+HCOO]-	AGZMFTKKLPHOMT-ZSOFBXJNSA-N	C20H22N2O2	CC=C1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC	Strychnos alkaloids	186.6127651
Akuammidine|C09026	351.1713928	-1	[M-H]-	RCEFXZXHYFOPIE-WBOATDDDSA-N	C21H24N2O3	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC	Macroline alkaloids	193.4863824
Akuammidine|C09026	373.1533928	-1	[M+Na-2H]-	RCEFXZXHYFOPIE-WBOATDDDSA-N	C21H24N2O3	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC	Macroline alkaloids	193.3573563
Akuammidine|C09026	397.1768928	-1	[M+HCOO]-	RCEFXZXHYFOPIE-WBOATDDDSA-N	C21H24N2O3	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC	Macroline alkaloids	193.3669709
Akuammine|C09027	381.1819575	-1	[M-H]-	YILKZADAWNUTTB-LPYPRUTJSA-N	C22H26N2O4	CC=C1CN2CC[C@@]34C5=C(C=CC(=C5)O)N([C@@]36[C@@H]2C[C@H]1C4(CO6)C(=O)OC)C	Corynanthean-type alkaloids	198.5213478
Akuammine|C09027	403.1639575	-1	[M+Na-2H]-	YILKZADAWNUTTB-LPYPRUTJSA-N	C22H26N2O4	CC=C1CN2CC[C@@]34C5=C(C=CC(=C5)O)N([C@@]36[C@@H]2C[C@H]1C4(CO6)C(=O)OC)C	Corynanthean-type alkaloids	198.4415678
Akuammine|C09027	427.1874575	-1	[M+HCOO]-	YILKZADAWNUTTB-LPYPRUTJSA-N	C22H26N2O4	CC=C1CN2CC[C@@]34C5=C(C=CC(=C5)O)N([C@@]36[C@@H]2C[C@H]1C4(CO6)C(=O)OC)C	Corynanthean-type alkaloids	198.5047934
Alstonine|C09028	347.1400927	-1	[M-H]-	WYTGDNHDOZPMIW-RCBQFDQVSA-N	C21H20N2O3	C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC	Beta carbolines	191.5272663
Alstonine|C09028	369.1220927	-1	[M+Na-2H]-	WYTGDNHDOZPMIW-RCBQFDQVSA-N	C21H20N2O3	C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC	Beta carbolines	191.2279512
Alstonine|C09028	393.1455927	-1	[M+HCOO]-	WYTGDNHDOZPMIW-RCBQFDQVSA-N	C21H20N2O3	C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC	Beta carbolines	191.0503666
Ptaerochromenol|C09029	273.0768237	-1	[M-H]-	QLDUXSCWWAQMTC-UHFFFAOYSA-N	C15H14O5	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C=C(O3)CO)C	Pyranochromenes	165.9047855
Ptaerochromenol|C09029	295.0588237	-1	[M+Na-2H]-	QLDUXSCWWAQMTC-UHFFFAOYSA-N	C15H14O5	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C=C(O3)CO)C	Pyranochromenes	165.4986936
Ptaerochromenol|C09029	319.0823237	-1	[M+HCOO]-	QLDUXSCWWAQMTC-UHFFFAOYSA-N	C15H14O5	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C=C(O3)CO)C	Pyranochromenes	165.1808481
Ptaeroglycol|C09030	289.0717383	-1	[M-H]-	IVVDHMXDSFGHMC-UHFFFAOYSA-N	C15H14O6	CC1=CC(=O)C2=C(C3=C(C=C2O1)OCC(C=C3)(CO)O)O	Benzoxepines	168.5610557
Ptaeroglycol|C09030	311.0537383	-1	[M+Na-2H]-	IVVDHMXDSFGHMC-UHFFFAOYSA-N	C15H14O6	CC1=CC(=O)C2=C(C3=C(C=C2O1)OCC(C=C3)(CO)O)O	Benzoxepines	168.2232191
Ptaeroglycol|C09030	335.0772383	-1	[M+HCOO]-	IVVDHMXDSFGHMC-UHFFFAOYSA-N	C15H14O6	CC1=CC(=O)C2=C(C3=C(C=C2O1)OCC(C=C3)(CO)O)O	Benzoxepines	167.9839645
Pulverochromenol|C09031	325.1445094	-1	[M-H]-	GTKAFJOQXBXVJD-UHFFFAOYSA-N	C20H22O4	CC(=CCC1=C2C(=CC3=C1OC(C=C3)(C)C)C(=O)C=C(O2)CO)C	Pyranochromenes	184.808474
Pulverochromenol|C09031	347.1265094	-1	[M+Na-2H]-	GTKAFJOQXBXVJD-UHFFFAOYSA-N	C20H22O4	CC(=CCC1=C2C(=CC3=C1OC(C=C3)(C)C)C(=O)C=C(O2)CO)C	Pyranochromenes	184.454619
Pulverochromenol|C09031	371.1500094	-1	[M+HCOO]-	GTKAFJOQXBXVJD-UHFFFAOYSA-N	C20H22O4	CC(=CCC1=C2C(=CC3=C1OC(C=C3)(C)C)C(=O)C=C(O2)CO)C	Pyranochromenes	184.2102999
Angustine|C09032	312.1142122	-1	[M-H]-	FACXQEOSOVJIPD-UHFFFAOYSA-N	C20H15N3O	C=CC1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4	Beta carbolines	181.3593395
Angustine|C09032	334.0962122	-1	[M+Na-2H]-	FACXQEOSOVJIPD-UHFFFAOYSA-N	C20H15N3O	C=CC1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4	Beta carbolines	180.3297492
Angustine|C09032	358.1197122	-1	[M+HCOO]-	FACXQEOSOVJIPD-UHFFFAOYSA-N	C20H15N3O	C=CC1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4	Beta carbolines	179.3464772
Antirhine|C09033	295.1815636	-1	[M-H]-	RYMNVEAAYOFGCI-DEYYWGMASA-N	C19H24N2O	C=C[C@@H](CO)[C@H]1CCN2CCC3=C([C@@H]2C1)NC4=CC=CC=C34	Beta carbolines	181.4691109
Antirhine|C09033	317.1635636	-1	[M+Na-2H]-	RYMNVEAAYOFGCI-DEYYWGMASA-N	C19H24N2O	C=C[C@@H](CO)[C@H]1CCN2CCC3=C([C@@H]2C1)NC4=CC=CC=C34	Beta carbolines	181.2969796
Antirhine|C09033	341.1870636	-1	[M+HCOO]-	RYMNVEAAYOFGCI-DEYYWGMASA-N	C19H24N2O	C=C[C@@H](CO)[C@H]1CCN2CCC3=C([C@@H]2C1)NC4=CC=CC=C34	Beta carbolines	181.2501764
Apodine|C09034	365.1506574	-1	[M-H]-	SXLKMYFJLWDXFU-ZEWNOJEFSA-N	C21H22N2O4	COC(=O)C1=C2[C@]3(CCN4[C@H]3[C@@]5(C1)CC(=O)O[C@H]5CC4)C6=CC=CC=C6N2	Aspidospermatan-type alkaloids	192.8659819
Apodine|C09034	387.1326574	-1	[M+Na-2H]-	SXLKMYFJLWDXFU-ZEWNOJEFSA-N	C21H22N2O4	COC(=O)C1=C2[C@]3(CCN4[C@H]3[C@@]5(C1)CC(=O)O[C@H]5CC4)C6=CC=CC=C6N2	Aspidospermatan-type alkaloids	192.4922627
Apodine|C09034	411.1561574	-1	[M+HCOO]-	SXLKMYFJLWDXFU-ZEWNOJEFSA-N	C21H22N2O4	COC(=O)C1=C2[C@]3(CCN4[C@H]3[C@@]5(C1)CC(=O)O[C@H]5CC4)C6=CC=CC=C6N2	Aspidospermatan-type alkaloids	192.2307501
Apovincamine|C09035	335.1764782	-1	[M-H]-	OZDNDGXASTWERN-CTNGQTDRSA-N	C21H24N2O2	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC	Eburnan-type alkaloids	191.3503177
Apovincamine|C09035	357.1584782	-1	[M+Na-2H]-	OZDNDGXASTWERN-CTNGQTDRSA-N	C21H24N2O2	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC	Eburnan-type alkaloids	191.0613678
Apovincamine|C09035	381.1819782	-1	[M+HCOO]-	OZDNDGXASTWERN-CTNGQTDRSA-N	C21H24N2O2	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC	Eburnan-type alkaloids	190.8902134
(-)-Apparicine|C09036	263.1553488	-1	[M-H]-	LCVACABZTLIWCE-CRAFIKPXSA-N	C18H20N2	C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3	Vallesaman alkaloids	173.6927037
(-)-Apparicine|C09036	285.1373488	-1	[M+Na-2H]-	LCVACABZTLIWCE-CRAFIKPXSA-N	C18H20N2	C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3	Vallesaman alkaloids	173.2104596
(-)-Apparicine|C09036	309.1608488	-1	[M+HCOO]-	LCVACABZTLIWCE-CRAFIKPXSA-N	C18H20N2	C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3	Vallesaman alkaloids	172.8135748
Aricine|C09037	381.1819575	-1	[M-H]-	DTDADHMBRZKXSC-GKASHWOUSA-N	C22H26N2O4	C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC	Yohimbine alkaloids	198.54795
Aricine|C09037	403.1639575	-1	[M+Na-2H]-	DTDADHMBRZKXSC-GKASHWOUSA-N	C22H26N2O4	C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC	Yohimbine alkaloids	198.8500084
Aricine|C09037	427.1874575	-1	[M+HCOO]-	DTDADHMBRZKXSC-GKASHWOUSA-N	C22H26N2O4	C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC	Yohimbine alkaloids	199.3371668
Aspidoalbine|C09038	427.2238224	-1	[M-H]-	BJYVZJQGRUSSBS-BMZZKGLRSA-N	C24H32N2O5	CCC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=CC(=C(C(=C61)O)OC)OC)OCC4	Carbazoles	204.3897716
Aspidoalbine|C09038	449.2058224	-1	[M+Na-2H]-	BJYVZJQGRUSSBS-BMZZKGLRSA-N	C24H32N2O5	CCC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=CC(=C(C(=C61)O)OC)OC)OCC4	Carbazoles	204.9848547
Aspidoalbine|C09038	473.2293224	-1	[M+HCOO]-	BJYVZJQGRUSSBS-BMZZKGLRSA-N	C24H32N2O5	CCC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=CC(=C(C(=C61)O)OC)OC)OCC4	Carbazoles	205.7911309
Aspidodasycarpine|C09039	369.1819575	-1	[M-H]-	OQJSSGHGITUGKL-ZJADWROOSA-N	C21H26N2O4	C/C=C/1\CN[C@H]2C[C@@H]1C([C@@]34[C@@]2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC	Carbazoles	193.7832308
Aspidodasycarpine|C09039	391.1639575	-1	[M+Na-2H]-	OQJSSGHGITUGKL-ZJADWROOSA-N	C21H26N2O4	C/C=C/1\CN[C@H]2C[C@@H]1C([C@@]34[C@@]2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC	Carbazoles	193.7973133
Aspidodasycarpine|C09039	415.1874575	-1	[M+HCOO]-	OQJSSGHGITUGKL-ZJADWROOSA-N	C21H26N2O4	C/C=C/1\CN[C@H]2C[C@@H]1C([C@@]34[C@@]2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC	Carbazoles	193.960862
Aspidofractine|C09040	365.1870429	-1	[M-H]-	XGYZDZNXCXHGBV-WVCANSMHSA-N	C22H26N2O3	COC(=O)[C@@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)N(C6=CC=CC=C65)C=O)CC4	Aspidofractine alkaloids	194.488418
Aspidofractine|C09040	387.1690429	-1	[M+Na-2H]-	XGYZDZNXCXHGBV-WVCANSMHSA-N	C22H26N2O3	COC(=O)[C@@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)N(C6=CC=CC=C65)C=O)CC4	Aspidofractine alkaloids	194.2799359
Aspidofractine|C09040	411.1925429	-1	[M+HCOO]-	XGYZDZNXCXHGBV-WVCANSMHSA-N	C22H26N2O3	COC(=O)[C@@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)N(C6=CC=CC=C65)C=O)CC4	Aspidofractine alkaloids	194.1998553
Aspidospermatine|C09041	337.1921283	-1	[M-H]-	CCNTUVFHVFQEJI-ULBRXFQASA-N	C21H26N2O2	C/C=C/1\[C@@H]2CCN3[C@H]1[C@@]4(CC3)[C@@H](C2)N(C5=C4C=CC=C5OC)C(=O)C	Strychnos alkaloids	190.7859178
Aspidospermatine|C09041	359.1741283	-1	[M+Na-2H]-	CCNTUVFHVFQEJI-ULBRXFQASA-N	C21H26N2O2	C/C=C/1\[C@@H]2CCN3[C@H]1[C@@]4(CC3)[C@@H](C2)N(C5=C4C=CC=C5OC)C(=O)C	Strychnos alkaloids	190.7030404
Aspidospermatine|C09041	383.1976283	-1	[M+HCOO]-	CCNTUVFHVFQEJI-ULBRXFQASA-N	C21H26N2O2	C/C=C/1\[C@@H]2CCN3[C@H]1[C@@]4(CC3)[C@@H](C2)N(C5=C4C=CC=C5OC)C(=O)C	Strychnos alkaloids	190.7571661
Aspidospermine|C09042	353.2234284	-1	[M-H]-	ARQOGCYMPUOVHK-ZHHKINOHSA-N	C22H30N2O2	CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C	Aspidospermatan-type alkaloids	193.7587643
Aspidospermine|C09042	375.2054284	-1	[M+Na-2H]-	ARQOGCYMPUOVHK-ZHHKINOHSA-N	C22H30N2O2	CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C	Aspidospermatan-type alkaloids	193.9618412
Aspidospermine|C09042	399.2289284	-1	[M+HCOO]-	ARQOGCYMPUOVHK-ZHHKINOHSA-N	C22H30N2O2	CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C	Aspidospermatan-type alkaloids	194.3322347
Auricularine|C09043	493.3336477	-1	[M-H]-	RTHNIWHULJBNTJ-BXFVMDGOSA-N	C33H42N4	CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C	Pyrroloindoles	228.3885909
Auricularine|C09043	515.3156477	-1	[M+Na-2H]-	RTHNIWHULJBNTJ-BXFVMDGOSA-N	C33H42N4	CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C	Pyrroloindoles	229.4036923
Auricularine|C09043	539.3391477	-1	[M+HCOO]-	RTHNIWHULJBNTJ-BXFVMDGOSA-N	C33H42N4	CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C	Pyrroloindoles	230.682458
Quinquangulin|C09044	285.0768237	-1	[M-H]-	RWYDRASBOZUJPY-UHFFFAOYSA-N	C16H14O5	CC1=CC(=O)C2=C(O1)C=C3C(=C(C=C(C3=C2O)O)OC)C	Naphthopyranones	168.313268
Quinquangulin|C09044	307.0588237	-1	[M+Na-2H]-	RWYDRASBOZUJPY-UHFFFAOYSA-N	C16H14O5	CC1=CC(=O)C2=C(O1)C=C3C(=C(C=C(C3=C2O)O)OC)C	Naphthopyranones	167.6903185
Quinquangulin|C09044	331.0823237	-1	[M+HCOO]-	RWYDRASBOZUJPY-UHFFFAOYSA-N	C16H14O5	CC1=CC(=O)C2=C(O1)C=C3C(=C(C=C(C3=C2O)O)OC)C	Naphthopyranones	167.1364657
Baloxine|C09045	367.1663074	-1	[M-H]-	CQSFDKICYDHRGT-XSGSXHBCSA-N	C21H24N2O4	C[C@@H]([C@@]12CC(=O)CN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O	Plumeran-type alkaloids	193.2382214
Baloxine|C09045	389.1483074	-1	[M+Na-2H]-	CQSFDKICYDHRGT-XSGSXHBCSA-N	C21H24N2O4	C[C@@H]([C@@]12CC(=O)CN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O	Plumeran-type alkaloids	193.1671798
Baloxine|C09045	413.1718074	-1	[M+HCOO]-	CQSFDKICYDHRGT-XSGSXHBCSA-N	C21H24N2O4	C[C@@H]([C@@]12CC(=O)CN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O	Plumeran-type alkaloids	193.2366337
Bleekerine|C09046	407.1612221	-1	[M-H]-	TWZUULCDVYYPNU-NOLJZWGESA-N	C23H24N2O5	C[C@H]1[C@@H]2CN3C=CC4=C5C=C(C(=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC)OC)OC	Beta carbolines	203.5177407
Bleekerine|C09046	429.1432221	-1	[M+Na-2H]-	TWZUULCDVYYPNU-NOLJZWGESA-N	C23H24N2O5	C[C@H]1[C@@H]2CN3C=CC4=C5C=C(C(=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC)OC)OC	Beta carbolines	203.8980226
Bleekerine|C09046	453.1667221	-1	[M+HCOO]-	TWZUULCDVYYPNU-NOLJZWGESA-N	C23H24N2O5	C[C@H]1[C@@H]2CN3C=CC4=C5C=C(C(=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC)OC)OC	Beta carbolines	204.4718557
Rubrofusarin|C09047	271.0611736	-1	[M-H]-	FPNKCZKRICBAKG-UHFFFAOYSA-N	C15H12O5	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC	Naphthopyranones	163.355812
Rubrofusarin|C09047	293.0431736	-1	[M+Na-2H]-	FPNKCZKRICBAKG-UHFFFAOYSA-N	C15H12O5	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC	Naphthopyranones	162.7257492
Rubrofusarin|C09047	317.0666736	-1	[M+HCOO]-	FPNKCZKRICBAKG-UHFFFAOYSA-N	C15H12O5	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC	Naphthopyranones	162.1594733
Spathelia bischromene|C09048	323.1288593	-1	[M-H]-	CUFLINMPEWUGEH-UHFFFAOYSA-N	C20H20O4	CC1=CC(=O)C2=C(O1)C3=C(C4=C2OC(C=C4)(C)C)OC(C=C3)(C)C	Pyranochromenes	185.276635
Spathelia bischromene|C09048	345.1108593	-1	[M+Na-2H]-	CUFLINMPEWUGEH-UHFFFAOYSA-N	C20H20O4	CC1=CC(=O)C2=C(O1)C3=C(C4=C2OC(C=C4)(C)C)OC(C=C3)(C)C	Pyranochromenes	184.6721493
Spathelia bischromene|C09048	369.1343593	-1	[M+HCOO]-	CUFLINMPEWUGEH-UHFFFAOYSA-N	C20H20O4	CC1=CC(=O)C2=C(O1)C3=C(C4=C2OC(C=C4)(C)C)OC(C=C3)(C)C	Pyranochromenes	184.1525807
Visnagin|C09049	229.0506089	-1	[M-H]-	NZVQLVGOZRELTG-UHFFFAOYSA-N	C13H10O4	CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3	Furanochromones	151.7608907
Visnagin|C09049	251.0326089	-1	[M+Na-2H]-	NZVQLVGOZRELTG-UHFFFAOYSA-N	C13H10O4	CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3	Furanochromones	151.227262
Visnagin|C09049	275.0561089	-1	[M+HCOO]-	NZVQLVGOZRELTG-UHFFFAOYSA-N	C13H10O4	CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3	Furanochromones	150.7500466
Bonafousine|C09050	563.3027415	-1	[M-H]-	HLAQOSKRDJCTPZ-BCVSJKHFSA-N	C35H40N4O3	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6CC[C@@H]7C8=C(CCN7)C9=CC=CC=C9N68)O)C(=O)OC	Ibogan-type alkaloids	236.962791
Bonafousine|C09050	585.2847415	-1	[M+Na-2H]-	HLAQOSKRDJCTPZ-BCVSJKHFSA-N	C35H40N4O3	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6CC[C@@H]7C8=C(CCN7)C9=CC=CC=C9N68)O)C(=O)OC	Ibogan-type alkaloids	239.5410948
Bonafousine|C09050	609.3082415	-1	[M+HCOO]-	HLAQOSKRDJCTPZ-BCVSJKHFSA-N	C35H40N4O3	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6CC[C@@H]7C8=C(CCN7)C9=CC=CC=C9N68)O)C(=O)OC	Ibogan-type alkaloids	242.520418
Borrecapine|C09051	307.1815636	-1	[M-H]-	ZSWYXBSEVUNDFU-UAOJZALGSA-N	C20H24N2O	CC(=C[C@@H]1C[C@]([C@@H](N1)C(=O)C2=CNC3=CC=CC=C32)(C)C=C)C	Indoles	183.4051433
Borrecapine|C09051	329.1635636	-1	[M+Na-2H]-	ZSWYXBSEVUNDFU-UAOJZALGSA-N	C20H24N2O	CC(=C[C@@H]1C[C@]([C@@H](N1)C(=O)C2=CNC3=CC=CC=C32)(C)C=C)C	Indoles	183.2902445
Borrecapine|C09051	353.1870636	-1	[M+HCOO]-	ZSWYXBSEVUNDFU-UAOJZALGSA-N	C20H24N2O	CC(=C[C@@H]1C[C@]([C@@H](N1)C(=O)C2=CNC3=CC=CC=C32)(C)C=C)C	Indoles	183.3115363
Borreline|C09052	265.1346133	-1	[M-H]-	WQTYIKZACFUZJB-SJORKVTESA-N	C17H18N2O	CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=CNC3=CC=CC=C32	Indoles	170.2096543
Borreline|C09052	287.1166133	-1	[M+Na-2H]-	WQTYIKZACFUZJB-SJORKVTESA-N	C17H18N2O	CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=CNC3=CC=CC=C32	Indoles	169.8981119
Borreline|C09052	311.1401133	-1	[M+HCOO]-	WQTYIKZACFUZJB-SJORKVTESA-N	C17H18N2O	CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=CNC3=CC=CC=C32	Indoles	169.6857722
Alloimperatorin|C09053	269.081909	-1	[M-H]-	KDXVVZMYSLWJMA-UHFFFAOYSA-N	C16H14O4	CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C	8-hydroxypsoralens	164.6966512
Alloimperatorin|C09053	291.063909	-1	[M+Na-2H]-	KDXVVZMYSLWJMA-UHFFFAOYSA-N	C16H14O4	CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C	8-hydroxypsoralens	163.9133402
Alloimperatorin|C09053	315.087409	-1	[M+HCOO]-	KDXVVZMYSLWJMA-UHFFFAOYSA-N	C16H14O4	CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C	8-hydroxypsoralens	163.1786114
Borrerine|C09054	239.1553488	-1	[M-H]-	RCNFEGDNDAQFRX-UHFFFAOYSA-N	C16H20N2	CC(=CC1C2=C(CCN1C)C3=CC=CC=C3N2)C	Harmala alkaloids	164.8935878
Borrerine|C09054	261.1373488	-1	[M+Na-2H]-	RCNFEGDNDAQFRX-UHFFFAOYSA-N	C16H20N2	CC(=CC1C2=C(CCN1C)C3=CC=CC=C3N2)C	Harmala alkaloids	164.5438791
Borrerine|C09054	285.1608488	-1	[M+HCOO]-	RCNFEGDNDAQFRX-UHFFFAOYSA-N	C16H20N2	CC(=CC1C2=C(CCN1C)C3=CC=CC=C3N2)C	Harmala alkaloids	164.2816991
6-Acetylpicropolin|C09055	459.1660327	-1	[M-H]-	OATKJIMDMRXKBR-ATQQKGJMSA-N	C24H28O9	C[C@@H]1C(=O)[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C)OC(=O)C	Tricarboxylic acids and derivatives	207.6523499
6-Acetylpicropolin|C09055	481.1480327	-1	[M+Na-2H]-	OATKJIMDMRXKBR-ATQQKGJMSA-N	C24H28O9	C[C@@H]1C(=O)[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C)OC(=O)C	Tricarboxylic acids and derivatives	208.3714686
6-Acetylpicropolin|C09055	505.1715327	-1	[M+HCOO]-	OATKJIMDMRXKBR-ATQQKGJMSA-N	C24H28O9	C[C@@H]1C(=O)[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C)OC(=O)C	Tricarboxylic acids and derivatives	209.3130082
Ammoresinol|C09056	381.2071097	-1	[M-H]-	BRIROITVQMZRGP-XURGJTJWSA-N	C24H30O4	CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C)/C)C	Terpene lactones	193.3802713
Ammoresinol|C09056	403.1891097	-1	[M+Na-2H]-	BRIROITVQMZRGP-XURGJTJWSA-N	C24H30O4	CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C)/C)C	Terpene lactones	194.0119577
Ammoresinol|C09056	427.2126097	-1	[M+HCOO]-	BRIROITVQMZRGP-XURGJTJWSA-N	C24H30O4	CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C)/C)C	Terpene lactones	194.8763217
Acutilol A|C09057	303.2329305	-1	[M-H]-	YBQDGKYVLDZIDN-SGKAGNBOSA-N	C20H32O2	CC1=C2CC=C([C@H]2[C@@H]([C@@H](CC1)[C@H](C)CCC3C(O3)(C)C)O)C	Pachydictyane and cneorubin diterpenoids	185.5082721
Acutilol A|C09057	325.2149305	-1	[M+Na-2H]-	YBQDGKYVLDZIDN-SGKAGNBOSA-N	C20H32O2	CC1=C2CC=C([C@H]2[C@@H]([C@@H](CC1)[C@H](C)CCC3C(O3)(C)C)O)C	Pachydictyane and cneorubin diterpenoids	186.0724141
Acutilol A|C09057	349.2384305	-1	[M+HCOO]-	YBQDGKYVLDZIDN-SGKAGNBOSA-N	C20H32O2	CC1=C2CC=C([C@H]2[C@@H]([C@@H](CC1)[C@H](C)CCC3C(O3)(C)C)O)C	Pachydictyane and cneorubin diterpenoids	186.8330554
Ajugarin I|C09058	433.2231537	-1	[M-H]-	RNYBNBANBCQZON-PGQNDPHJSA-N	C24H34O7	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)COC(=O)C)OC(=O)C	Tricarboxylic acids and derivatives	204.258681
Ajugarin I|C09058	455.2051537	-1	[M+Na-2H]-	RNYBNBANBCQZON-PGQNDPHJSA-N	C24H34O7	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)COC(=O)C)OC(=O)C	Tricarboxylic acids and derivatives	205.3691378
Ajugarin I|C09058	479.2286537	-1	[M+HCOO]-	RNYBNBANBCQZON-PGQNDPHJSA-N	C24H34O7	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)COC(=O)C)OC(=O)C	Tricarboxylic acids and derivatives	206.7390858
Alectrol|C09059	387.1449033	-1	[M-H]-	DLRIUVHQJRZTMZ-PLPBJLQDSA-N	C21H24O7	CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3[C@H](C4=C([C@@H]3OC(=O)C)CCCC4(C)C)OC2=O	Strigolactones	192.7188957
Alectrol|C09059	409.1269033	-1	[M+Na-2H]-	DLRIUVHQJRZTMZ-PLPBJLQDSA-N	C21H24O7	CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3[C@H](C4=C([C@@H]3OC(=O)C)CCCC4(C)C)OC2=O	Strigolactones	192.8992971
Alectrol|C09059	433.1504033	-1	[M+HCOO]-	DLRIUVHQJRZTMZ-PLPBJLQDSA-N	C21H24O7	CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3[C@H](C4=C([C@@H]3OC(=O)C)CCCC4(C)C)OC2=O	Strigolactones	193.2398251
Angelicin|C09060	185.0243941	-1	[M-H]-	XDROKJSWHURZGO-UHFFFAOYSA-N	C11H6O3	C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3	Angular furanocoumarins	137.1761786
Angelicin|C09060	207.0063941	-1	[M+Na-2H]-	XDROKJSWHURZGO-UHFFFAOYSA-N	C11H6O3	C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3	Angular furanocoumarins	136.8284043
Angelicin|C09060	231.0298941	-1	[M+HCOO]-	XDROKJSWHURZGO-UHFFFAOYSA-N	C11H6O3	C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3	Angular furanocoumarins	136.535639
Allogibberic acid|C09061	283.1339447	-1	[M-H]-	IFYWTLQMNWNCFH-WCZJQEMASA-N	C18H20O3	CC1=CC=CC2=C1[C@@H]([C@]34[C@@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O	Fluorenes	173.4506878
Allogibberic acid|C09061	305.1159447	-1	[M+Na-2H]-	IFYWTLQMNWNCFH-WCZJQEMASA-N	C18H20O3	CC1=CC=CC2=C1[C@@H]([C@]34[C@@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O	Fluorenes	172.9271666
Allogibberic acid|C09061	329.1394447	-1	[M+HCOO]-	IFYWTLQMNWNCFH-WCZJQEMASA-N	C18H20O3	CC1=CC=CC2=C1[C@@H]([C@]34[C@@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O	Fluorenes	172.4792188
Antheridic acid|C09062	345.1343386	-1	[M-H]-	JTZFSLGTRUNHFY-QZVHHHNJSA-N	C19H22O6	C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H](C4=C[C@H]5CC[C@]43[C@H](C5=C)O)C(=O)O)OC2=O)O	Gamma butyrolactones	183.952163
Antheridic acid|C09062	367.1163386	-1	[M+Na-2H]-	JTZFSLGTRUNHFY-QZVHHHNJSA-N	C19H22O6	C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H](C4=C[C@H]5CC[C@]43[C@H](C5=C)O)C(=O)O)OC2=O)O	Gamma butyrolactones	183.5292744
Antheridic acid|C09062	391.1398386	-1	[M+HCOO]-	JTZFSLGTRUNHFY-QZVHHHNJSA-N	C19H22O6	C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H](C4=C[C@H]5CC[C@]43[C@H](C5=C)O)C(=O)O)OC2=O)O	Gamma butyrolactones	183.2047378
Asebotoxin II|C09063	407.2438892	-1	[M-H]-	VVXZWGWGAMWPOU-GTPZWBMOSA-N	C23H36O6	CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O	Tertiary alcohols	198.4082232
Asebotoxin II|C09063	429.2258892	-1	[M+Na-2H]-	VVXZWGWGAMWPOU-GTPZWBMOSA-N	C23H36O6	CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O	Tertiary alcohols	199.3606092
Asebotoxin II|C09063	453.2493892	-1	[M+HCOO]-	VVXZWGWGAMWPOU-GTPZWBMOSA-N	C23H36O6	CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O	Tertiary alcohols	200.5550488
Atractyloside|C09064	801.127191	-1	[M-H]-	IUCNQFHEWLYECJ-FNAJZLPOSA-L	C30H44K2O16S2	CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	NA	251.538194
Atractyloside|C09064	823.109191	-1	[M+Na-2H]-	IUCNQFHEWLYECJ-FNAJZLPOSA-L	C30H44K2O16S2	CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	NA	255.3357221
Atractyloside|C09064	847.132691	-1	[M+HCOO]-	IUCNQFHEWLYECJ-FNAJZLPOSA-L	C30H44K2O16S2	CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	NA	259.5948469
Baliospermin|C09065	561.343269	-1	[M-H]-	JGUYJMIAKPTIAH-MTAILJIJSA-N	C32H50O8	CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C	Bicyclic monoterpenoids	226.7811024
Baliospermin|C09065	583.325269	-1	[M+Na-2H]-	JGUYJMIAKPTIAH-MTAILJIJSA-N	C32H50O8	CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C	Bicyclic monoterpenoids	229.5328882
Baliospermin|C09065	607.348769	-1	[M+HCOO]-	JGUYJMIAKPTIAH-MTAILJIJSA-N	C32H50O8	CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C	Bicyclic monoterpenoids	232.6993438
Cafestol|C09066	315.196545	-1	[M-H]-	DNJVYWXIDISQRD-HWUKTEKMSA-N	C20H28O3	C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3	Naphthofurans	184.6518023
Cafestol|C09066	337.178545	-1	[M+Na-2H]-	DNJVYWXIDISQRD-HWUKTEKMSA-N	C20H28O3	C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3	Naphthofurans	184.5855206
Cafestol|C09066	361.202045	-1	[M+HCOO]-	DNJVYWXIDISQRD-HWUKTEKMSA-N	C20H28O3	C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3	Naphthofurans	184.6561648
Callicarpone|C09067	331.1914596	-1	[M-H]-	USEISAATSWUIGG-MVHCQYFOSA-N	C20H28O4	C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=O)[C@@H]4[C@](C3)(O4)C(C)(C)O)(C)C	Diterpenoids	188.8989458
Callicarpone|C09067	353.1734596	-1	[M+Na-2H]-	USEISAATSWUIGG-MVHCQYFOSA-N	C20H28O4	C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=O)[C@@H]4[C@](C3)(O4)C(C)(C)O)(C)C	Diterpenoids	189.1820994
Callicarpone|C09067	377.1969596	-1	[M+HCOO]-	USEISAATSWUIGG-MVHCQYFOSA-N	C20H28O4	C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=O)[C@@H]4[C@](C3)(O4)C(C)(C)O)(C)C	Diterpenoids	189.6348849
Candletoxin A|C09068	607.2912333	-1	[M-H]-	RWBRLONUEAWHRE-HBLGUWCISA-N	C35H44O9	CCC(C)C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C	Phorbol esters	226.9035494
Candletoxin A|C09068	629.2732333	-1	[M+Na-2H]-	RWBRLONUEAWHRE-HBLGUWCISA-N	C35H44O9	CCC(C)C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C	Phorbol esters	229.7773371
Candletoxin A|C09068	653.2967333	-1	[M+HCOO]-	RWBRLONUEAWHRE-HBLGUWCISA-N	C35H44O9	CCC(C)C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C	Phorbol esters	233.0601094
Carnosol|C09069	329.1758095	-1	[M-H]-	XUSYGBPHQBWGAD-PJSUUKDQSA-N	C20H26O4	CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O	Diterpene lactones	187.8568176
Carnosol|C09069	351.1578095	-1	[M+Na-2H]-	XUSYGBPHQBWGAD-PJSUUKDQSA-N	C20H26O4	CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O	Diterpene lactones	187.8941987
Carnosol|C09069	375.1813095	-1	[M+HCOO]-	XUSYGBPHQBWGAD-PJSUUKDQSA-N	C20H26O4	CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O	Diterpene lactones	188.0773877
Caryoptin|C09070	491.228633	-1	[M-H]-	QVORLEZTALRJNW-SHZKAIFQSA-N	C26H36O9	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CC[C@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C	Tricarboxylic acids and derivatives	213.6843782
Caryoptin|C09070	513.210633	-1	[M+Na-2H]-	QVORLEZTALRJNW-SHZKAIFQSA-N	C26H36O9	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CC[C@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C	Tricarboxylic acids and derivatives	215.1447479
Caryoptin|C09070	537.234133	-1	[M+HCOO]-	QVORLEZTALRJNW-SHZKAIFQSA-N	C26H36O9	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CC[C@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C	Tricarboxylic acids and derivatives	216.8976541
Cascarillin|C09071	407.2075036	-1	[M-H]-	ZOWKQQIGQBVKSV-BZLLESMPSA-N	C22H32O7	C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C[C@H](C3=COC=C3)O)C=O)CC[C@H]([C@]2(C)O)O)C)OC(=O)C	Colensane and clerodane diterpenoids	199.8322474
Cascarillin|C09071	429.1895036	-1	[M+Na-2H]-	ZOWKQQIGQBVKSV-BZLLESMPSA-N	C22H32O7	C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C[C@H](C3=COC=C3)O)C=O)CC[C@H]([C@]2(C)O)O)C)OC(=O)C	Colensane and clerodane diterpenoids	200.6975463
Cascarillin|C09071	453.2130036	-1	[M+HCOO]-	ZOWKQQIGQBVKSV-BZLLESMPSA-N	C22H32O7	C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C[C@H](C3=COC=C3)O)C=O)CC[C@H]([C@]2(C)O)O)C)OC(=O)C	Colensane and clerodane diterpenoids	201.7957116
2,7,11-Cembratrien-4,6-diol|C09072	305.2485806	-1	[M-H]-	RIVKDDXPCFBMOV-PTDQARIVSA-N	C20H34O2	C/C/1=C\CC/C(=C/[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)/C	Cembrane diterpenoids	184.6665626
2,7,11-Cembratrien-4,6-diol|C09072	327.2305806	-1	[M+Na-2H]-	RIVKDDXPCFBMOV-PTDQARIVSA-N	C20H34O2	C/C/1=C\CC/C(=C/[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)/C	Cembrane diterpenoids	185.6230062
2,7,11-Cembratrien-4,6-diol|C09072	351.2540806	-1	[M+HCOO]-	RIVKDDXPCFBMOV-PTDQARIVSA-N	C20H34O2	C/C/1=C\CC/C(=C/[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)/C	Cembrane diterpenoids	186.8116587
Chasmanthin|C09073	373.1292532	-1	[M-H]-	TXOMRNMZLZXJQP-OQDMGONLSA-N	C20H22O7	C[C@@]12CC[C@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6	Naphthopyrans	192.2181644
Chasmanthin|C09073	395.1112532	-1	[M+Na-2H]-	TXOMRNMZLZXJQP-OQDMGONLSA-N	C20H22O7	C[C@@]12CC[C@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6	Naphthopyrans	191.9452946
Chasmanthin|C09073	419.1347532	-1	[M+HCOO]-	TXOMRNMZLZXJQP-OQDMGONLSA-N	C20H22O7	C[C@@]12CC[C@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6	Naphthopyrans	191.795217
Clerodendrin A|C09074	605.2603271	-1	[M-H]-	NXKWGKNTUFLKGN-NLDKIVAHSA-N	C31H42O12	CC[C@](C)(C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@](C(=C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C	Tetracarboxylic acids and derivatives	230.5940509
Clerodendrin A|C09074	627.2423271	-1	[M+Na-2H]-	NXKWGKNTUFLKGN-NLDKIVAHSA-N	C31H42O12	CC[C@](C)(C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@](C(=C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C	Tetracarboxylic acids and derivatives	233.4554136
Clerodendrin A|C09074	651.2658271	-1	[M+HCOO]-	NXKWGKNTUFLKGN-NLDKIVAHSA-N	C31H42O12	CC[C@](C)(C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@](C(=C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C	Tetracarboxylic acids and derivatives	236.7264408
Clerodin|C09075	433.2231537	-1	[M-H]-	CNIWQELMLPUFOS-NVSXQWMQSA-N	C24H34O7	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C	Furofurans	204.4209631
Clerodin|C09075	455.2051537	-1	[M+Na-2H]-	CNIWQELMLPUFOS-NVSXQWMQSA-N	C24H34O7	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C	Furofurans	205.3295746
Clerodin|C09075	479.2286537	-1	[M+HCOO]-	CNIWQELMLPUFOS-NVSXQWMQSA-N	C24H34O7	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C	Furofurans	206.4791149
Coleonol|C09076	409.2231537	-1	[M-H]-	OHCQJHSOBUTRHG-KGGHGJDLSA-N	C22H34O7	CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O	Triterpenoids	202.6590981
Coleonol|C09076	431.2051537	-1	[M+Na-2H]-	OHCQJHSOBUTRHG-KGGHGJDLSA-N	C22H34O7	CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O	Triterpenoids	203.7105
Coleonol|C09076	455.2286537	-1	[M+HCOO]-	OHCQJHSOBUTRHG-KGGHGJDLSA-N	C22H34O7	CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O	Triterpenoids	205.0114879
Columbin|C09077	357.1343386	-1	[M-H]-	AALLCALQGXXWNA-QJNFORGASA-N	C20H22O6	C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5	Naphthopyrans	189.5600765
Columbin|C09077	379.1163386	-1	[M+Na-2H]-	AALLCALQGXXWNA-QJNFORGASA-N	C20H22O6	C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5	Naphthopyrans	189.3546532
Columbin|C09077	403.1398386	-1	[M+HCOO]-	AALLCALQGXXWNA-QJNFORGASA-N	C20H22O6	C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5	Naphthopyrans	189.2758533
Cotylenin F|C09078	625.359313	-1	[M-H]-	ZLOOJZZIGCIITD-RTZQVEJRSA-N	C33H54O11	C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC)O[C@](C)(CO)[C@@H]5CO5)O)O)C(C)C)C)(COC)O	Diterpene glycosides	227.2747467
Cotylenin F|C09078	647.341313	-1	[M+Na-2H]-	ZLOOJZZIGCIITD-RTZQVEJRSA-N	C33H54O11	C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC)O[C@](C)(CO)[C@@H]5CO5)O)O)C(C)C)C)(COC)O	Diterpene glycosides	230.9228915
Cotylenin F|C09078	671.364813	-1	[M+HCOO]-	ZLOOJZZIGCIITD-RTZQVEJRSA-N	C33H54O11	C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC)O[C@](C)(CO)[C@@H]5CO5)O)O)C(C)C)C)(COC)O	Diterpene glycosides	235.0466508
Cyathin A3|C09079	317.2121951	-1	[M-H]-	RGROGZCBGZBCAG-XNFNUYLZSA-N	C20H30O3	CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)O	Diterpenoids	184.1795576
Cyathin A3|C09079	339.1941951	-1	[M+Na-2H]-	RGROGZCBGZBCAG-XNFNUYLZSA-N	C20H30O3	CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)O	Diterpenoids	184.6234238
Cyathin A3|C09079	363.2176951	-1	[M+HCOO]-	RGROGZCBGZBCAG-XNFNUYLZSA-N	C20H30O3	CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)O	Diterpenoids	185.2480111
Daphnetoxin|C09080	481.1867682	-1	[M-H]-	LGEROVMQYFTBDI-CDBNQIKXSA-N	C27H30O8	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C	Rhamnofolane and daphnane diterpenoids	211.6312727
Daphnetoxin|C09080	503.1687682	-1	[M+Na-2H]-	LGEROVMQYFTBDI-CDBNQIKXSA-N	C27H30O8	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C	Rhamnofolane and daphnane diterpenoids	212.3737888
Daphnetoxin|C09080	527.1922682	-1	[M+HCOO]-	LGEROVMQYFTBDI-CDBNQIKXSA-N	C27H30O8	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C	Rhamnofolane and daphnane diterpenoids	213.3429313
7beta,12alpha-Dihydroxykaurenolide|C09081	331.1914596	-1	[M-H]-	OSYJLXUUZYSFTC-OTFYASLDSA-N	C20H28O4	C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2C[C@@H]([C@H](C4)C(=C)C5)O)O)OC3=O)C	Diterpene lactones	186.094672
7beta,12alpha-Dihydroxykaurenolide|C09081	353.1734596	-1	[M+Na-2H]-	OSYJLXUUZYSFTC-OTFYASLDSA-N	C20H28O4	C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2C[C@@H]([C@H](C4)C(=C)C5)O)O)OC3=O)C	Diterpene lactones	186.019434
7beta,12alpha-Dihydroxykaurenolide|C09081	377.1969596	-1	[M+HCOO]-	OSYJLXUUZYSFTC-OTFYASLDSA-N	C20H28O4	C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2C[C@@H]([C@H](C4)C(=C)C5)O)O)OC3=O)C	Diterpene lactones	186.0781625
Borreverine|C09082	479.3179976	-1	[M-H]-	PHMBUGRSZKDHNS-QGEDZZHQSA-N	C32H40N4	CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCNC)C(C1)(C)C	Pyrroloindoles	224.465127
Borreverine|C09082	501.2999976	-1	[M+Na-2H]-	PHMBUGRSZKDHNS-QGEDZZHQSA-N	C32H40N4	CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCNC)C(C1)(C)C	Pyrroloindoles	225.3425187
Borreverine|C09082	525.3234976	-1	[M+HCOO]-	PHMBUGRSZKDHNS-QGEDZZHQSA-N	C32H40N4	CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCNC)C(C1)(C)C	Pyrroloindoles	226.469733
Brevicolline|C09083	264.1505978	-1	[M-H]-	DIZAFWUMCZPYGF-HNNXBMFYSA-N	C17H19N3	CC1=NC=C(C2=C1NC3=CC=CC=C32)[C@@H]4CCCN4C	Harmala alkaloids	172.813099
Brevicolline|C09083	286.1325978	-1	[M+Na-2H]-	DIZAFWUMCZPYGF-HNNXBMFYSA-N	C17H19N3	CC1=NC=C(C2=C1NC3=CC=CC=C32)[C@@H]4CCCN4C	Harmala alkaloids	172.3958414
Brevicolline|C09083	310.1560978	-1	[M+HCOO]-	DIZAFWUMCZPYGF-HNNXBMFYSA-N	C17H19N3	CC1=NC=C(C2=C1NC3=CC=CC=C32)[C@@H]4CCCN4C	Harmala alkaloids	172.0660321
Brucine|C09084	393.1819575	-1	[M-H]-	RRKTZKIUPZVBMF-IBTVXLQLSA-N	C23H26N2O4	COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC	Strychnos alkaloids	200.9723251
Brucine|C09084	415.1639575	-1	[M+Na-2H]-	RRKTZKIUPZVBMF-IBTVXLQLSA-N	C23H26N2O4	COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC	Strychnos alkaloids	200.9275015
Brucine|C09084	439.1874575	-1	[M+HCOO]-	RRKTZKIUPZVBMF-IBTVXLQLSA-N	C23H26N2O4	COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC	Strychnos alkaloids	201.0332777
Calebassone|C09085	615.3704272	-1	[M-H]-	HVWCEUHZKLPKRE-VBHUBWESSA-N	C40H48N4O2	C/C=C/1\[C@H]2[C@H]3[C@@]4(N(C5=CC=CC=C5[C@]46[C@H](C2)[N@+](C1)(CC6)C)[C@H]7[C@@H]3N8[C@]9([C@@H]7[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]9(C3=CC=CC=C83)CC2)C1)C)O)O	Strychnos alkaloids	228.0443483
Calebassone|C09085	637.3524272	-1	[M+Na-2H]-	HVWCEUHZKLPKRE-VBHUBWESSA-N	C40H48N4O2	C/C=C/1\[C@H]2[C@H]3[C@@]4(N(C5=CC=CC=C5[C@]46[C@H](C2)[N@+](C1)(CC6)C)[C@H]7[C@@H]3N8[C@]9([C@@H]7[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]9(C3=CC=CC=C83)CC2)C1)C)O)O	Strychnos alkaloids	229.1176121
Calebassone|C09085	661.3759272	-1	[M+HCOO]-	HVWCEUHZKLPKRE-VBHUBWESSA-N	C40H48N4O2	C/C=C/1\[C@H]2[C@H]3[C@@]4(N(C5=CC=CC=C5[C@]46[C@H](C2)[N@+](C1)(CC6)C)[C@H]7[C@@H]3N8[C@]9([C@@H]7[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]9(C3=CC=CC=C83)CC2)C1)C)O)O	Strychnos alkaloids	230.3201241
Diterpenoid EF-D|C09086	473.2544539	-1	[M-H]-	QOSLYAARSBMQOF-NBJLYKDOSA-N	C27H38O7	CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C	Phorbol esters	210.9175252
Diterpenoid EF-D|C09086	495.2364539	-1	[M+Na-2H]-	QOSLYAARSBMQOF-NBJLYKDOSA-N	C27H38O7	CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C	Phorbol esters	212.5745008
Diterpenoid EF-D|C09086	519.2599539	-1	[M+HCOO]-	QOSLYAARSBMQOF-NBJLYKDOSA-N	C27H38O7	CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C	Phorbol esters	214.5406239
Diterpenoid SP-II|C09087	335.2227598	-1	[M-H]-	MRBLTWPEPGRXQN-INIPNLRTSA-N	C20H32O4	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)O	Kaurane diterpenoids	185.9261939
Diterpenoid SP-II|C09087	357.2047598	-1	[M+Na-2H]-	MRBLTWPEPGRXQN-INIPNLRTSA-N	C20H32O4	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)O	Kaurane diterpenoids	186.286183
Diterpenoid SP-II|C09087	381.2282598	-1	[M+HCOO]-	MRBLTWPEPGRXQN-INIPNLRTSA-N	C20H32O4	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)O	Kaurane diterpenoids	186.8242835
Callichiline|C09088	687.355171	-1	[M-H]-	AXSFWIGDSYMZQJ-JSVKVMEJSA-N	C42H48N4O5	COC1=CC=CC2=C1N[C@]34[C@@]25CCN6[C@H]3[C@]7(CCO[C@H]7CC6)C[C@H]4C[C@]58CN9CC[C@@]12[C@@H]9[C@@]3([C@H]8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC	Beta carbolines	226.1755119
Callichiline|C09088	709.337171	-1	[M+Na-2H]-	AXSFWIGDSYMZQJ-JSVKVMEJSA-N	C42H48N4O5	COC1=CC=CC2=C1N[C@]34[C@@]25CCN6[C@H]3[C@]7(CCO[C@H]7CC6)C[C@H]4C[C@]58CN9CC[C@@]12[C@@H]9[C@@]3([C@H]8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC	Beta carbolines	229.595577
Callichiline|C09088	733.360671	-1	[M+HCOO]-	AXSFWIGDSYMZQJ-JSVKVMEJSA-N	C42H48N4O5	COC1=CC=CC2=C1N[C@]34[C@@]25CCN6[C@H]3[C@]7(CCO[C@H]7CC6)C[C@H]4C[C@]58CN9CC[C@@]12[C@@H]9[C@@]3([C@H]8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC	Beta carbolines	233.4671529
Calligonine|C09089	185.1083986	-1	[M-H]-	LPIJOZBIVDCQTE-MRVPVSSYSA-N	C12H14N2	C[C@@H]1C2=C(CCN1)C3=CC=CC=C3N2	Harmala alkaloids	146.4836659
Calligonine|C09089	207.0903986	-1	[M+Na-2H]-	LPIJOZBIVDCQTE-MRVPVSSYSA-N	C12H14N2	C[C@@H]1C2=C(CCN1)C3=CC=CC=C3N2	Harmala alkaloids	146.5062245
Calligonine|C09089	231.1138986	-1	[M+HCOO]-	LPIJOZBIVDCQTE-MRVPVSSYSA-N	C12H14N2	C[C@@H]1C2=C(CCN1)C3=CC=CC=C3N2	Harmala alkaloids	146.6248313
Enmein|C09090	361.1656388	-1	[M-H]-	MQOJPNKACWKUGI-CDKPERABSA-N	C20H26O6	CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C	Diterpene lactones	189.7655528
Enmein|C09090	383.1476388	-1	[M+Na-2H]-	MQOJPNKACWKUGI-CDKPERABSA-N	C20H26O6	CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C	Diterpene lactones	189.7134047
Enmein|C09090	407.1711388	-1	[M+HCOO]-	MQOJPNKACWKUGI-CDKPERABSA-N	C20H26O6	CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C	Diterpene lactones	189.8011651
Euphorbia factor Ti2|C09091	537.285754	-1	[M-H]-	HZIPPZZEKIZPCY-PYANXVGJSA-N	C32H42O7	CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO	Tigliane and ingenane diterpenoids	219.4530472
Euphorbia factor Ti2|C09091	559.267754	-1	[M+Na-2H]-	HZIPPZZEKIZPCY-PYANXVGJSA-N	C32H42O7	CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO	Tigliane and ingenane diterpenoids	221.9990882
Euphorbia factor Ti2|C09091	583.291254	-1	[M+HCOO]-	HZIPPZZEKIZPCY-PYANXVGJSA-N	C32H42O7	CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO	Tigliane and ingenane diterpenoids	224.9354079
Ferruginol|C09092	285.2223658	-1	[M-H]-	QXNWVJOHUAQHLM-AZUAARDMSA-N	C20H30O	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O	Diterpenoids	182.6580976
Ferruginol|C09092	307.2043658	-1	[M+Na-2H]-	QXNWVJOHUAQHLM-AZUAARDMSA-N	C20H30O	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O	Diterpenoids	182.9204109
Ferruginol|C09092	331.2278658	-1	[M+HCOO]-	QXNWVJOHUAQHLM-AZUAARDMSA-N	C20H30O	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O	Diterpenoids	183.3443837
Fusicoccin H|C09093	481.2806686	-1	[M-H]-	FQPATHNUIPAADA-BXJVKJQWSA-N	C26H42O8	C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C)CO	Diterpene glycosides	208.4713035
Fusicoccin H|C09093	503.2626686	-1	[M+Na-2H]-	FQPATHNUIPAADA-BXJVKJQWSA-N	C26H42O8	C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C)CO	Diterpene glycosides	210.1671954
Fusicoccin H|C09093	527.2861686	-1	[M+HCOO]-	FQPATHNUIPAADA-BXJVKJQWSA-N	C26H42O8	C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C)CO	Diterpene glycosides	212.1779627
Geranylgeraniol|C09094	289.253666	-1	[M-H]-	OJISWRZIEWCUBN-QIRCYJPOSA-N	C20H34O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C	Acyclic diterpenoids	178.5586952
Geranylgeraniol|C09094	311.235666	-1	[M+Na-2H]-	OJISWRZIEWCUBN-QIRCYJPOSA-N	C20H34O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C	Acyclic diterpenoids	179.659458
Geranylgeraniol|C09094	335.259166	-1	[M+HCOO]-	OJISWRZIEWCUBN-QIRCYJPOSA-N	C20H34O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C	Acyclic diterpenoids	181.0193216
Gnidicin|C09095	627.2235476	-1	[M-H]-	OTTFLYUONKAFGT-OYSGWTEZSA-N	C36H36O10	C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C8=CC=CC=C8	Rhamnofolane and daphnane diterpenoids	230.6330757
Gnidicin|C09095	649.2055476	-1	[M+Na-2H]-	OTTFLYUONKAFGT-OYSGWTEZSA-N	C36H36O10	C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C8=CC=CC=C8	Rhamnofolane and daphnane diterpenoids	232.8219108
Gnidicin|C09095	673.2290476	-1	[M+HCOO]-	OTTFLYUONKAFGT-OYSGWTEZSA-N	C36H36O10	C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C8=CC=CC=C8	Rhamnofolane and daphnane diterpenoids	235.3606707
Gnididin|C09096	647.286148	-1	[M-H]-	OBYWPUMYSJSSFH-GCWWINTLSA-N	C37H44O10	CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	Rhamnofolane and daphnane diterpenoids	226.0645872
Gnididin|C09096	669.268148	-1	[M+Na-2H]-	OBYWPUMYSJSSFH-GCWWINTLSA-N	C37H44O10	CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	Rhamnofolane and daphnane diterpenoids	229.2332304
Gnididin|C09096	693.291648	-1	[M+HCOO]-	OBYWPUMYSJSSFH-GCWWINTLSA-N	C37H44O10	CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	Rhamnofolane and daphnane diterpenoids	232.8322385
Calycanthidine|C09097	359.2240971	-1	[M-H]-	GSQUXSFTXJRLQJ-LDVJMBRRSA-N	C23H28N4	CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)[C@]45CCN([C@H]4N(C6=CC=CC=C56)C)C	Pyrroloindoles	199.1593229
Calycanthidine|C09097	381.2060971	-1	[M+Na-2H]-	GSQUXSFTXJRLQJ-LDVJMBRRSA-N	C23H28N4	CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)[C@]45CCN([C@H]4N(C6=CC=CC=C56)C)C	Pyrroloindoles	198.7712392
Calycanthidine|C09097	405.2295971	-1	[M+HCOO]-	GSQUXSFTXJRLQJ-LDVJMBRRSA-N	C23H28N4	CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)[C@]45CCN([C@H]4N(C6=CC=CC=C56)C)C	Pyrroloindoles	198.4980016
Canthin-6-one|C09098	219.0563629	-1	[M-H]-	ZERVJPYNQLONEK-UHFFFAOYSA-N	C14H8N2O	C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3	Indolonaphthyridine alkaloids	151.0195271
Canthin-6-one|C09098	241.0383629	-1	[M+Na-2H]-	ZERVJPYNQLONEK-UHFFFAOYSA-N	C14H8N2O	C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3	Indolonaphthyridine alkaloids	150.0395169
Canthin-6-one|C09098	265.0618629	-1	[M+HCOO]-	ZERVJPYNQLONEK-UHFFFAOYSA-N	C14H8N2O	C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3	Indolonaphthyridine alkaloids	149.0739082
Naringenin 7-O-beta-D-glucoside|C09099	433.1139971	-1	[M-H]-	DLIKSSGEMUFQOK-SFTVRKLSSA-N	C21H22O10	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O	Flavonoid-7-O-glycosides	197.7449222
Naringenin 7-O-beta-D-glucoside|C09099	455.0959971	-1	[M+Na-2H]-	DLIKSSGEMUFQOK-SFTVRKLSSA-N	C21H22O10	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O	Flavonoid-7-O-glycosides	198.1978797
Naringenin 7-O-beta-D-glucoside|C09099	479.1194971	-1	[M+HCOO]-	DLIKSSGEMUFQOK-SFTVRKLSSA-N	C21H22O10	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O	Flavonoid-7-O-glycosides	198.8503354
Caracurine V|C09100	583.3078268	-1	[M-H]-	CIRUUTNLDXXBKU-HCKBHOMASA-N	C38H40N4O2	C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61	Strychnos alkaloids	215.4794369
Caracurine V|C09100	605.2898268	-1	[M+Na-2H]-	CIRUUTNLDXXBKU-HCKBHOMASA-N	C38H40N4O2	C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61	Strychnos alkaloids	216.7596346
Caracurine V|C09100	629.3133268	-1	[M+HCOO]-	CIRUUTNLDXXBKU-HCKBHOMASA-N	C38H40N4O2	C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61	Strychnos alkaloids	218.3179356
Gnididilatin|C09101	651.3174481	-1	[M-H]-	MAKBJYBPYTYDBJ-OMLIOTFFSA-N	C37H48O10	CCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	223.6767709
Gnididilatin|C09101	673.2994481	-1	[M+Na-2H]-	MAKBJYBPYTYDBJ-OMLIOTFFSA-N	C37H48O10	CCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	227.0263702
Gnididilatin|C09101	697.3229481	-1	[M+HCOO]-	MAKBJYBPYTYDBJ-OMLIOTFFSA-N	C37H48O10	CCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	230.8219926
Gniditrin|C09102	645.2704979	-1	[M-H]-	NEIGQRKMHFDLTK-YUPNYMRISA-N	C37H42O10	CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	Rhamnofolane and daphnane diterpenoids	229.6816314
Gniditrin|C09102	667.2524979	-1	[M+Na-2H]-	NEIGQRKMHFDLTK-YUPNYMRISA-N	C37H42O10	CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	Rhamnofolane and daphnane diterpenoids	232.6718601
Gniditrin|C09102	691.2759979	-1	[M+HCOO]-	NEIGQRKMHFDLTK-YUPNYMRISA-N	C37H42O10	CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	Rhamnofolane and daphnane diterpenoids	236.0779507
Grayanotoxin I|C09103	411.2388038	-1	[M-H]-	NXCYBYJXCJWMRY-XNELDADBSA-N	C22H36O7	CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O	Leucothol and grayanotoxane diterpenoids	200.651302
Grayanotoxin I|C09103	433.2208038	-1	[M+Na-2H]-	NXCYBYJXCJWMRY-XNELDADBSA-N	C22H36O7	CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O	Leucothol and grayanotoxane diterpenoids	201.5541961
Grayanotoxin I|C09103	457.2443038	-1	[M+HCOO]-	NXCYBYJXCJWMRY-XNELDADBSA-N	C22H36O7	CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O	Leucothol and grayanotoxane diterpenoids	202.6938518
Hallactone A|C09104	345.1343386	-1	[M-H]-	WXJASYTWXBVSQZ-UOMNFSLCSA-N	C19H22O6	CC(C)C1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C	Naphthopyrans	187.5754629
Hallactone A|C09104	367.1163386	-1	[M+Na-2H]-	WXJASYTWXBVSQZ-UOMNFSLCSA-N	C19H22O6	CC(C)C1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C	Naphthopyrans	187.3301497
Hallactone A|C09104	391.1398386	-1	[M+HCOO]-	WXJASYTWXBVSQZ-UOMNFSLCSA-N	C19H22O6	CC(C)C1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C	Naphthopyrans	187.2028627
Hallactone B|C09105	439.1068035	-1	[M-H]-	AVQGMZMZZORTNF-KTFIAZJISA-N	C20H24O9S	C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C	Naphthopyrans	199.7234789
Hallactone B|C09105	461.0888035	-1	[M+Na-2H]-	AVQGMZMZZORTNF-KTFIAZJISA-N	C20H24O9S	C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C	Naphthopyrans	199.8920164
Hallactone B|C09105	485.1123035	-1	[M+HCOO]-	AVQGMZMZZORTNF-KTFIAZJISA-N	C20H24O9S	C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C	Naphthopyrans	200.2272867
Carapanaubine|C09106	427.1874368	-1	[M-H]-	QIZNWMMOECVGAP-GHTUMPRVSA-N	C23H28N2O6	C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC(=C(C=C5NC4=O)OC)OC	Indolizidines	204.8876042
Carapanaubine|C09106	449.1694368	-1	[M+Na-2H]-	QIZNWMMOECVGAP-GHTUMPRVSA-N	C23H28N2O6	C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC(=C(C=C5NC4=O)OC)OC	Indolizidines	205.630275
Carapanaubine|C09106	473.1929368	-1	[M+HCOO]-	QIZNWMMOECVGAP-GHTUMPRVSA-N	C23H28N2O6	C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC(=C(C=C5NC4=O)OC)OC	Indolizidines	206.5996787
Catharanthine|C09107	335.1764782	-1	[M-H]-	CMKFQVZJOWHHDV-BTSGLNRLSA-N	C21H24N2O2	CCC1=CC2C[C@@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	Ibogan-type alkaloids	191.0343894
Catharanthine|C09107	357.1584782	-1	[M+Na-2H]-	CMKFQVZJOWHHDV-BTSGLNRLSA-N	C21H24N2O2	CCC1=CC2C[C@@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	Ibogan-type alkaloids	190.7087475
Catharanthine|C09107	381.1819782	-1	[M+HCOO]-	CMKFQVZJOWHHDV-BTSGLNRLSA-N	C21H24N2O2	CCC1=CC2C[C@@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	Ibogan-type alkaloids	190.4987938
Huratoxin|C09108	583.3276189	-1	[M-H]-	VWGORPXMXKBHER-GPLJIMSFSA-N	C34H48O8	CCCCCCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	223.4693767
Huratoxin|C09108	605.3096189	-1	[M+Na-2H]-	VWGORPXMXKBHER-GPLJIMSFSA-N	C34H48O8	CCCCCCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	226.8106508
Huratoxin|C09108	629.3331189	-1	[M+HCOO]-	VWGORPXMXKBHER-GPLJIMSFSA-N	C34H48O8	CCCCCCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	230.6142809
Hymatoxin A|C09109	412.1560995	-1	[M-H]-	ITEVFNFZADKMQH-QBUATURESA-M	C20H29O7S	C[C@@]1(CC[C@]2(C(=C[C@@H]3[C@@H]4[C@@]2(CCC[C@@]4(C(=O)O3)C)C)C1)O)CCOS(=O)(=O)[O-]	Naphthofurans	195.5375657
Hymatoxin A|C09109	434.1380995	-1	[M+Na-2H]-	ITEVFNFZADKMQH-QBUATURESA-M	C20H29O7S	C[C@@]1(CC[C@]2(C(=C[C@@H]3[C@@H]4[C@@]2(CCC[C@@]4(C(=O)O3)C)C)C1)O)CCOS(=O)(=O)[O-]	Naphthofurans	196.2008887
Hymatoxin A|C09109	458.1615995	-1	[M+HCOO]-	ITEVFNFZADKMQH-QBUATURESA-M	C20H29O7S	C[C@@]1(CC[C@]2(C(=C[C@@H]3[C@@H]4[C@@]2(CCC[C@@]4(C(=O)O3)C)C)C1)O)CCOS(=O)(=O)[O-]	Naphthofurans	197.0787302
Ineketone|C09110	317.2121951	-1	[M-H]-	BWRPYSJNBVBIRP-FLFBIERCSA-N	C20H30O3	C[C@]1(C[C@@H]([C@]2([C@@H]3CCCC([C@]3(CC(=O)C2=C1)O)(C)C)C)O)C=C	Diterpenoids	185.4791525
Ineketone|C09110	339.1941951	-1	[M+Na-2H]-	BWRPYSJNBVBIRP-FLFBIERCSA-N	C20H30O3	C[C@]1(C[C@@H]([C@]2([C@@H]3CCCC([C@]3(CC(=O)C2=C1)O)(C)C)C)O)C=C	Diterpenoids	185.9479857
Ineketone|C09110	363.2176951	-1	[M+HCOO]-	BWRPYSJNBVBIRP-FLFBIERCSA-N	C20H30O3	C[C@]1(C[C@@H]([C@]2([C@@H]3CCCC([C@]3(CC(=O)C2=C1)O)(C)C)C)O)C=C	Diterpenoids	186.60195
Inflexin|C09111	431.2075036	-1	[M-H]-	YVMIOJMVICZZJA-UIZRKYKGSA-N	C24H32O7	CC(=O)O[C@@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@@H](C[C@@H]4C[C@@]3(CC2=O)C(=O)C4=C)O)C)(C)C)OC(=O)C	Kaurane diterpenoids	204.071577
Inflexin|C09111	453.1895036	-1	[M+Na-2H]-	YVMIOJMVICZZJA-UIZRKYKGSA-N	C24H32O7	CC(=O)O[C@@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@@H](C[C@@H]4C[C@@]3(CC2=O)C(=O)C4=C)O)C)(C)C)OC(=O)C	Kaurane diterpenoids	205.0023054
Inflexin|C09111	477.2130036	-1	[M+HCOO]-	YVMIOJMVICZZJA-UIZRKYKGSA-N	C24H32O7	CC(=O)O[C@@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@@H](C[C@@H]4C[C@@]3(CC2=O)C(=O)C4=C)O)C)(C)C)OC(=O)C	Kaurane diterpenoids	206.1725463
Ingenol|C09112	347.1863742	-1	[M-H]-	VEBVPUXQAPLADL-POYOOMFHSA-N	C20H28O5	C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO	Tigliane and ingenane diterpenoids	188.7250254
Ingenol|C09112	369.1683742	-1	[M+Na-2H]-	VEBVPUXQAPLADL-POYOOMFHSA-N	C20H28O5	C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO	Tigliane and ingenane diterpenoids	188.8942745
Ingenol|C09112	393.1918742	-1	[M+HCOO]-	VEBVPUXQAPLADL-POYOOMFHSA-N	C20H28O5	C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO	Tigliane and ingenane diterpenoids	189.2212856
Ingenol 3,20-dibenzoate|C09113	555.2388038	-1	[M-H]-	GIMKEHNOTHXONN-NXBFFCPZSA-N	C34H36O7	C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6	Tigliane and ingenane diterpenoids	222.9289376
Ingenol 3,20-dibenzoate|C09113	577.2208038	-1	[M+Na-2H]-	GIMKEHNOTHXONN-NXBFFCPZSA-N	C34H36O7	C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6	Tigliane and ingenane diterpenoids	224.6372144
Ingenol 3,20-dibenzoate|C09113	601.2443038	-1	[M+HCOO]-	GIMKEHNOTHXONN-NXBFFCPZSA-N	C34H36O7	C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6	Tigliane and ingenane diterpenoids	226.6590811
Inumakilactone A glycoside|C09114	525.1613413	-1	[M-H]-	QGWDZDZECYBAPW-KPCMHIKZSA-N	C24H30O13	C[C@@H]([C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@@H]6[C@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Naphthopyrans	214.3744805
Inumakilactone A glycoside|C09114	547.1433413	-1	[M+Na-2H]-	QGWDZDZECYBAPW-KPCMHIKZSA-N	C24H30O13	C[C@@H]([C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@@H]6[C@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Naphthopyrans	215.1717308
Inumakilactone A glycoside|C09114	571.1668413	-1	[M+HCOO]-	QGWDZDZECYBAPW-KPCMHIKZSA-N	C24H30O13	C[C@@H]([C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@@H]6[C@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Naphthopyrans	216.2020731
Isodomedin|C09115	391.212589	-1	[M-H]-	DHKJGTMHEVCMKJ-NWWLGSBGSA-N	C22H32O6	CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O	Kaurane diterpenoids	196.1219792
Isodomedin|C09115	413.194589	-1	[M+Na-2H]-	DHKJGTMHEVCMKJ-NWWLGSBGSA-N	C22H32O6	CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O	Kaurane diterpenoids	196.7855454
Isodomedin|C09115	437.218089	-1	[M+HCOO]-	DHKJGTMHEVCMKJ-NWWLGSBGSA-N	C22H32O6	CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O	Kaurane diterpenoids	197.661906
Archangelicin|C09116	425.1605534	-1	[M-H]-	RVGGCRQPGKFZDS-OGYNRYKTSA-N	C24H26O7	C/C=C(/C)\C(=O)O[C@H]1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C	Angular furanocoumarins	206.1831841
Archangelicin|C09116	447.1425534	-1	[M+Na-2H]-	RVGGCRQPGKFZDS-OGYNRYKTSA-N	C24H26O7	C/C=C(/C)\C(=O)O[C@H]1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C	Angular furanocoumarins	206.2819072
Archangelicin|C09116	471.1660534	-1	[M+HCOO]-	RVGGCRQPGKFZDS-OGYNRYKTSA-N	C24H26O7	C/C=C(/C)\C(=O)O[C@H]1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C	Angular furanocoumarins	206.5480535
Isodonal|C09117	403.1762035	-1	[M-H]-	QKDLQFSLLCQTOH-MVVUPFSZSA-N	C22H28O7	CC(=O)OC[C@@]12[C@H](CCC([C@H]1C=O)(C)C)OC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O	Diterpene lactones	197.8757119
Isodonal|C09117	425.1582035	-1	[M+Na-2H]-	QKDLQFSLLCQTOH-MVVUPFSZSA-N	C22H28O7	CC(=O)OC[C@@]12[C@H](CCC([C@H]1C=O)(C)C)OC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O	Diterpene lactones	198.2791225
Isodonal|C09117	449.1817035	-1	[M+HCOO]-	QKDLQFSLLCQTOH-MVVUPFSZSA-N	C22H28O7	CC(=O)OC[C@@]12[C@H](CCC([C@H]1C=O)(C)C)OC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O	Diterpene lactones	198.8689474
Isopimaric acid|C09118	301.2172804	-1	[M-H]-	MXYATHGRPJZBNA-KRFUXDQASA-N	C20H30O2	C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C	Diterpenoids	183.2039488
Isopimaric acid|C09118	323.1992804	-1	[M+Na-2H]-	MXYATHGRPJZBNA-KRFUXDQASA-N	C20H30O2	C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C	Diterpenoids	183.5677629
Isopimaric acid|C09118	347.2227804	-1	[M+HCOO]-	MXYATHGRPJZBNA-KRFUXDQASA-N	C20H30O2	C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C	Diterpenoids	184.1059849
Jatrophatrione|C09119	313.1808949	-1	[M-H]-	TYBGBKQPLBAYQG-CJIMKZOCSA-N	C20H26O3	C[C@@H]1C[C@H]2C(=C1)/C=C(\C(=O)C[C@H]3[C@](C2=O)(C(=O)CC3(C)C)C)/C	Jatrophane and cyclojatrophane diterpenoids	184.5256633
Jatrophatrione|C09119	335.1628949	-1	[M+Na-2H]-	TYBGBKQPLBAYQG-CJIMKZOCSA-N	C20H26O3	C[C@@H]1C[C@H]2C(=C1)/C=C(\C(=O)C[C@H]3[C@](C2=O)(C(=O)CC3(C)C)C)/C	Jatrophane and cyclojatrophane diterpenoids	184.7163093
Jatrophatrione|C09119	359.1863949	-1	[M+HCOO]-	TYBGBKQPLBAYQG-CJIMKZOCSA-N	C20H26O3	C[C@@H]1C[C@H]2C(=C1)/C=C(\C(=O)C[C@H]3[C@](C2=O)(C(=O)CC3(C)C)C)/C	Jatrophane and cyclojatrophane diterpenoids	185.0606432
Jatrophone|C09120	311.1652448	-1	[M-H]-	MJNNONLDVCCGCA-ZQHAHMAHSA-N	C20H24O3	C[C@@H]1C[C@@]23C(=C1)/C=C(\C(=O)/C=C/C(CC(=C(C2=O)C)O3)(C)C)/C	Furanones	184.7653185
Jatrophone|C09120	333.1472448	-1	[M+Na-2H]-	MJNNONLDVCCGCA-ZQHAHMAHSA-N	C20H24O3	C[C@@H]1C[C@@]23C(=C1)/C=C(\C(=O)/C=C/C(CC(=C(C2=O)C)O3)(C)C)/C	Furanones	184.7923565
Jatrophone|C09120	357.1707448	-1	[M+HCOO]-	MJNNONLDVCCGCA-ZQHAHMAHSA-N	C20H24O3	C[C@@H]1C[C@@]23C(=C1)/C=C(\C(=O)/C=C/C(CC(=C(C2=O)C)O3)(C)C)/C	Furanones	184.9589489
Jodrellin A|C09121	447.2024182	-1	[M-H]-	CEUOLEQPGHORRY-HKIGURNISA-N	C24H32O8	C[C@@H]1C[C@@H](C23[C@@H]([C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)C[C@H](C[C@]26CO6)O[C@@H]3OC(=O)C)OC(=O)C	Furofurans	206.1639099
Jodrellin A|C09121	469.1844182	-1	[M+Na-2H]-	CEUOLEQPGHORRY-HKIGURNISA-N	C24H32O8	C[C@@H]1C[C@@H](C23[C@@H]([C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)C[C@H](C[C@]26CO6)O[C@@H]3OC(=O)C)OC(=O)C	Furofurans	206.927684
Jodrellin A|C09121	493.2079182	-1	[M+HCOO]-	CEUOLEQPGHORRY-HKIGURNISA-N	C24H32O8	C[C@@H]1C[C@@H](C23[C@@H]([C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)C[C@H](C[C@]26CO6)O[C@@H]3OC(=O)C)OC(=O)C	Furofurans	207.9193008
Kansuinine B|C09122	721.2501564	-1	[M-H]-	JFOILMZFESGPDU-GXRLDEOZSA-N	C38H42O14	C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C	Tetracarboxylic acids and derivatives	250.6457712
Kansuinine B|C09122	743.2321564	-1	[M+Na-2H]-	JFOILMZFESGPDU-GXRLDEOZSA-N	C38H42O14	C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C	Tetracarboxylic acids and derivatives	254.21451
Kansuinine B|C09122	767.2556564	-1	[M+HCOO]-	JFOILMZFESGPDU-GXRLDEOZSA-N	C38H42O14	C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C	Tetracarboxylic acids and derivatives	258.2345472
Athamantin|C09123	429.1918535	-1	[M-H]-	KPLBOWKEQXYXSD-PKTZIBPZSA-N	C24H30O7	CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C	Angular furanocoumarins	208.5732202
Athamantin|C09123	451.1738535	-1	[M+Na-2H]-	KPLBOWKEQXYXSD-PKTZIBPZSA-N	C24H30O7	CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C	Angular furanocoumarins	209.2894257
Athamantin|C09123	475.1973535	-1	[M+HCOO]-	KPLBOWKEQXYXSD-PKTZIBPZSA-N	C24H30O7	CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C	Angular furanocoumarins	210.2286671
2-Ketoepimanool|C09124	303.2329305	-1	[M-H]-	UPIJHQOLJKUYGG-RAUXBKROSA-N	C20H32O2	C[C@]12CC(=O)CC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C	Diterpenoids	184.2180052
2-Ketoepimanool|C09124	325.2149305	-1	[M+Na-2H]-	UPIJHQOLJKUYGG-RAUXBKROSA-N	C20H32O2	C[C@]12CC(=O)CC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C	Diterpenoids	184.8409796
2-Ketoepimanool|C09124	349.2384305	-1	[M+HCOO]-	UPIJHQOLJKUYGG-RAUXBKROSA-N	C20H32O2	C[C@]12CC(=O)CC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C	Diterpenoids	185.6616427
Lathyrol|C09125	333.2071097	-1	[M-H]-	SDBITTRHSROXCY-OKFBFAQVSA-N	C20H30O4	C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)O)O	Diterpenoids	187.2060569
Lathyrol|C09125	355.1891097	-1	[M+Na-2H]-	SDBITTRHSROXCY-OKFBFAQVSA-N	C20H30O4	C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)O)O	Diterpenoids	187.7027403
Lathyrol|C09125	379.2126097	-1	[M+HCOO]-	SDBITTRHSROXCY-OKFBFAQVSA-N	C20H30O4	C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)O)O	Diterpenoids	188.3891
Genistein 7-O-beta-D-glucoside|C09126	431.098347	-1	[M-H]-	ZCOLJUOHXJRHDI-CMWLGVBASA-N	C21H20O10	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Isoflavonoid O-glycosides	196.1698697
Genistein 7-O-beta-D-glucoside|C09126	453.080347	-1	[M+Na-2H]-	ZCOLJUOHXJRHDI-CMWLGVBASA-N	C21H20O10	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Isoflavonoid O-glycosides	196.4811454
Genistein 7-O-beta-D-glucoside|C09126	477.103847	-1	[M+HCOO]-	ZCOLJUOHXJRHDI-CMWLGVBASA-N	C21H20O10	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Isoflavonoid O-glycosides	196.9768887
Mancinellin|C09127	611.358919	-1	[M-H]-	NEZVVESVXBEHTR-YYHKZOSKSA-N	C36H52O8	CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C	Bicyclic monoterpenoids	231.1148681
Mancinellin|C09127	633.340919	-1	[M+Na-2H]-	NEZVVESVXBEHTR-YYHKZOSKSA-N	C36H52O8	CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C	Bicyclic monoterpenoids	235.2829744
Mancinellin|C09127	657.364419	-1	[M+HCOO]-	NEZVVESVXBEHTR-YYHKZOSKSA-N	C36H52O8	CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C	Bicyclic monoterpenoids	239.9823063
Marrubiin|C09128	331.1914596	-1	[M-H]-	HQLLRHCTVDVUJB-OBHOOXMTSA-N	C20H28O4	C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C	Gamma butyrolactones	187.2341705
Marrubiin|C09128	353.1734596	-1	[M+Na-2H]-	HQLLRHCTVDVUJB-OBHOOXMTSA-N	C20H28O4	C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C	Gamma butyrolactones	187.4463398
Marrubiin|C09128	377.1969596	-1	[M+HCOO]-	HQLLRHCTVDVUJB-OBHOOXMTSA-N	C20H28O4	C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C	Gamma butyrolactones	187.8226463
Catharine|C09129	821.3766944	-1	[M-H]-	KLFYPJRLOIHTCM-CIJHUGPSSA-N	C46H54N4O10	CC/C/1=C/N(CCC2=C([C@](CC(=O)C1)(C3=C(C=C4C(=C3)[C@]56CCN7[C@H]5[C@@](C=CC7)([C@H]([C@@]([C@@H]6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O	Plumeran-type alkaloids	254.0089902
Catharine|C09129	843.3586944	-1	[M+Na-2H]-	KLFYPJRLOIHTCM-CIJHUGPSSA-N	C46H54N4O10	CC/C/1=C/N(CCC2=C([C@](CC(=O)C1)(C3=C(C=C4C(=C3)[C@]56CCN7[C@H]5[C@@](C=CC7)([C@H]([C@@]([C@@H]6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O	Plumeran-type alkaloids	259.2436445
Catharine|C09129	867.3821944	-1	[M+HCOO]-	KLFYPJRLOIHTCM-CIJHUGPSSA-N	C46H54N4O10	CC/C/1=C/N(CCC2=C([C@](CC(=O)C1)(C3=C(C=C4C(=C3)[C@]56CCN7[C@H]5[C@@](C=CC7)([C@H]([C@@]([C@@H]6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O	Plumeran-type alkaloids	265.0456444
Ceceline|C09130	303.1138779	-1	[M-H]-	BHOQLEQHXKFSAO-UHFFFAOYSA-N	C19H16N2O2	COC1=CC2=C(C=C1)NC3=C2C=CN=C3CC4=CC=C(C=C4)O	Harmala alkaloids	177.3639439
Ceceline|C09130	325.0958779	-1	[M+Na-2H]-	BHOQLEQHXKFSAO-UHFFFAOYSA-N	C19H16N2O2	COC1=CC2=C(C=C1)NC3=C2C=CN=C3CC4=CC=C(C=C4)O	Harmala alkaloids	176.5825276
Ceceline|C09130	349.1193779	-1	[M+HCOO]-	BHOQLEQHXKFSAO-UHFFFAOYSA-N	C19H16N2O2	COC1=CC2=C(C=C1)NC3=C2C=CN=C3CC4=CC=C(C=C4)O	Harmala alkaloids	175.8713504
Chanoclavine-I|C09131	255.1502634	-1	[M-H]-	SAHHMCVYMGARBT-HEESEWQSSA-N	C16H20N2O	C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO	Clavines and derivatives	167.1001001
Chanoclavine-I|C09131	277.1322634	-1	[M+Na-2H]-	SAHHMCVYMGARBT-HEESEWQSSA-N	C16H20N2O	C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO	Clavines and derivatives	166.9277271
Chanoclavine-I|C09131	301.1557634	-1	[M+HCOO]-	SAHHMCVYMGARBT-HEESEWQSSA-N	C16H20N2O	C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO	Clavines and derivatives	166.857767
Mascaroside|C09132	523.2184623	-1	[M-H]-	SJBDVPKAXKLGPV-UKNYEQEFSA-N	C26H36O11	C[C@@]12CC(=O)C3=C([C@H]1CC[C@]45[C@H]2[C@H](C[C@H](C4)[C@]([C@@H]5O)(CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C=CO3	Naphthofurans	214.9501512
Mascaroside|C09132	545.2004623	-1	[M+Na-2H]-	SJBDVPKAXKLGPV-UKNYEQEFSA-N	C26H36O11	C[C@@]12CC(=O)C3=C([C@H]1CC[C@]45[C@H]2[C@H](C[C@H](C4)[C@]([C@@H]5O)(CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C=CO3	Naphthofurans	216.2558944
Mascaroside|C09132	569.2239623	-1	[M+HCOO]-	SJBDVPKAXKLGPV-UKNYEQEFSA-N	C26H36O11	C[C@@]12CC(=O)C3=C([C@H]1CC[C@]45[C@H]2[C@H](C[C@H](C4)[C@]([C@@H]5O)(CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C=CO3	Naphthofurans	217.8437538
(-)-Chimonanthine|C09133	345.208447	-1	[M-H]-	HOYXPMHLHJOGHD-FNAHDJPLSA-N	C22H26N4	CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C	Pyrroloindoles	194.8074779
(-)-Chimonanthine|C09133	367.190447	-1	[M+Na-2H]-	HOYXPMHLHJOGHD-FNAHDJPLSA-N	C22H26N4	CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C	Pyrroloindoles	194.2828359
(-)-Chimonanthine|C09133	391.213947	-1	[M+HCOO]-	HOYXPMHLHJOGHD-FNAHDJPLSA-N	C22H26N4	CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C	Pyrroloindoles	193.8573284
Mezerein|C09134	653.2391977	-1	[M-H]-	DLEDLHFNQDHEOJ-HBJWEEFJSA-N	C38H38O10	C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8	Rhamnofolane and daphnane diterpenoids	233.443261
Mezerein|C09134	675.2211977	-1	[M+Na-2H]-	DLEDLHFNQDHEOJ-HBJWEEFJSA-N	C38H38O10	C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8	Rhamnofolane and daphnane diterpenoids	235.994742
Mezerein|C09134	699.2446977	-1	[M+HCOO]-	DLEDLHFNQDHEOJ-HBJWEEFJSA-N	C38H38O10	C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8	Rhamnofolane and daphnane diterpenoids	238.9246419
Montanin|C09135	559.3276189	-1	[M-H]-	SNFRINMTRPQQLE-JQWAAABSSA-N	C32H48O8	CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	223.1626671
Montanin|C09135	581.3096189	-1	[M+Na-2H]-	SNFRINMTRPQQLE-JQWAAABSSA-N	C32H48O8	CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	225.7684761
Montanin|C09135	605.3331189	-1	[M+HCOO]-	SNFRINMTRPQQLE-JQWAAABSSA-N	C32H48O8	CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	228.7748768
Montanin A|C09136	311.1288593	-1	[M-H]-	CZGWUKXZLUIKBU-IUYNRSMJSA-N	C19H20O4	C[C@@H]1CC2=C3[C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCCC3=CO2	Benzofurans	181.8414448
Montanin A|C09136	333.1108593	-1	[M+Na-2H]-	CZGWUKXZLUIKBU-IUYNRSMJSA-N	C19H20O4	C[C@@H]1CC2=C3[C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCCC3=CO2	Benzofurans	181.3368397
Montanin A|C09136	357.1343593	-1	[M+HCOO]-	CZGWUKXZLUIKBU-IUYNRSMJSA-N	C19H20O4	C[C@@H]1CC2=C3[C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCCC3=CO2	Benzofurans	180.9224888
Montanol|C09137	351.2540599	-1	[M-H]-	CFWFJIRDZVFKJB-GRZKGYEASA-N	C21H36O4	C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)/C=C(\C)/C(C)C	Sesquiterpenoids	193.3611667
Montanol|C09137	373.2360599	-1	[M+Na-2H]-	CFWFJIRDZVFKJB-GRZKGYEASA-N	C21H36O4	C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)/C=C(\C)/C(C)C	Sesquiterpenoids	195.0607023
Montanol|C09137	397.2595599	-1	[M+HCOO]-	CFWFJIRDZVFKJB-GRZKGYEASA-N	C21H36O4	C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)/C=C(\C)/C(C)C	Sesquiterpenoids	197.0813615
Nagilactone C|C09138	361.1292532	-1	[M-H]-	DGNOPGIIPQKNHD-PAFIYYKWSA-N	C19H22O7	CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O	Naphthopyrans	189.3312258
Nagilactone C|C09138	383.1112532	-1	[M+Na-2H]-	DGNOPGIIPQKNHD-PAFIYYKWSA-N	C19H22O7	CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O	Naphthopyrans	189.1490415
Nagilactone C|C09138	407.1347532	-1	[M+HCOO]-	DGNOPGIIPQKNHD-PAFIYYKWSA-N	C19H22O7	CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O	Naphthopyrans	189.0926183
Coronaridine|C09139	337.1921283	-1	[M-H]-	NVVDQMVGALBDGE-KSWFMABOSA-N	C21H26N2O2	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	Ibogan-type alkaloids	191.3233086
Coronaridine|C09139	359.1741283	-1	[M+Na-2H]-	NVVDQMVGALBDGE-KSWFMABOSA-N	C21H26N2O2	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	Ibogan-type alkaloids	191.2109083
Coronaridine|C09139	383.1976283	-1	[M+HCOO]-	NVVDQMVGALBDGE-KSWFMABOSA-N	C21H26N2O2	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	Ibogan-type alkaloids	191.2347865
Neocembrene|C09140	271.2431013	-1	[M-H]-	VWSPQDDPRITBAM-KPGNMOGWSA-N	C20H32	C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C	Cembrane diterpenoids	178.6446504
Neocembrene|C09140	293.2251013	-1	[M+Na-2H]-	VWSPQDDPRITBAM-KPGNMOGWSA-N	C20H32	C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C	Cembrane diterpenoids	179.1089576
Neocembrene|C09140	317.2486013	-1	[M+HCOO]-	VWSPQDDPRITBAM-KPGNMOGWSA-N	C20H32	C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C	Cembrane diterpenoids	179.7537416
Byakangelicin|C09141	333.0979531	-1	[M-H]-	PKRPFNXROFUNDE-LLVKDONJSA-N	C17H18O7	CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O	5-methoxypsoralens	179.9285803
Byakangelicin|C09141	355.0799531	-1	[M+Na-2H]-	PKRPFNXROFUNDE-LLVKDONJSA-N	C17H18O7	CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O	5-methoxypsoralens	179.7209681
Byakangelicin|C09141	379.1034531	-1	[M+HCOO]-	PKRPFNXROFUNDE-LLVKDONJSA-N	C17H18O7	CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O	5-methoxypsoralens	179.6276874
Cryptolepine|C09142	231.0927485	-1	[M-H]-	KURWKDDWCJELSV-UHFFFAOYSA-N	C16H12N2	CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3	Indoloquinolines	157.7438452
Cryptolepine|C09142	253.0747485	-1	[M+Na-2H]-	KURWKDDWCJELSV-UHFFFAOYSA-N	C16H12N2	CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3	Indoloquinolines	156.6914581
Cryptolepine|C09142	277.0982485	-1	[M+HCOO]-	KURWKDDWCJELSV-UHFFFAOYSA-N	C16H12N2	CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3	Indoloquinolines	155.6580718
Pedilstatin|C09143	511.2701039	-1	[M-H]-	ALKHEZOKTHCOBM-MGZHOKCZSA-N	C30H40O7	CCC/C=C/C=C\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C	Tigliane and ingenane diterpenoids	214.6802039
Pedilstatin|C09143	533.2521039	-1	[M+Na-2H]-	ALKHEZOKTHCOBM-MGZHOKCZSA-N	C30H40O7	CCC/C=C/C=C\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C	Tigliane and ingenane diterpenoids	216.7885598
Pedilstatin|C09143	557.2756039	-1	[M+HCOO]-	ALKHEZOKTHCOBM-MGZHOKCZSA-N	C30H40O7	CCC/C=C/C=C\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C	Tigliane and ingenane diterpenoids	219.2473429
C-Curarine|C09144	595.3442124	-1	[M-H]-	DWELRYDMYVJVSL-TUHIATKQSA-N	C40H44N4O	C/C=C/1\[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C	Strychnos alkaloids	225.6180903
C-Curarine|C09144	617.3262124	-1	[M+Na-2H]-	DWELRYDMYVJVSL-TUHIATKQSA-N	C40H44N4O	C/C=C/1\[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C	Strychnos alkaloids	226.5302674
C-Curarine|C09144	641.3497124	-1	[M+HCOO]-	DWELRYDMYVJVSL-TUHIATKQSA-N	C40H44N4O	C/C=C/1\[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C	Strychnos alkaloids	227.557254
Ophiobolin A|C09145	399.2540599	-1	[M-H]-	MWYYLZRWWNBROW-BDZRSQQBSA-N	C25H36O4	C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\[C@@H]4[C@H](C3)[C@](CC4=O)(C)O)/C=O)C)C=C(C)C	Ophiobolane sesterterpenoids	204.8616794
Ophiobolin A|C09145	421.2360599	-1	[M+Na-2H]-	MWYYLZRWWNBROW-BDZRSQQBSA-N	C25H36O4	C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\[C@@H]4[C@H](C3)[C@](CC4=O)(C)O)/C=O)C)C=C(C)C	Ophiobolane sesterterpenoids	205.9994912
Ophiobolin A|C09145	445.2595599	-1	[M+HCOO]-	MWYYLZRWWNBROW-BDZRSQQBSA-N	C25H36O4	C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\[C@@H]4[C@H](C3)[C@](CC4=O)(C)O)/C=O)C)C=C(C)C	Ophiobolane sesterterpenoids	207.4047191
Eburnamine|C09146	295.1815636	-1	[M-H]-	HONLKDDLTAZVQV-NZSAHSFTSA-N	C19H24N2O	CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O	Eburnan-type alkaloids	183.138588
Eburnamine|C09146	317.1635636	-1	[M+Na-2H]-	HONLKDDLTAZVQV-NZSAHSFTSA-N	C19H24N2O	CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O	Eburnan-type alkaloids	182.725607
Eburnamine|C09146	341.1870636	-1	[M+HCOO]-	HONLKDDLTAZVQV-NZSAHSFTSA-N	C19H24N2O	CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O	Eburnan-type alkaloids	182.4121687
Calanolide A|C09147	369.1707241	-1	[M-H]-	NIDRYBLTWYFCFV-FMTVUPSXSA-N	C22H26O5	CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O	Angular pyranocoumarins	197.0232772
Calanolide A|C09147	391.1527241	-1	[M+Na-2H]-	NIDRYBLTWYFCFV-FMTVUPSXSA-N	C22H26O5	CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O	Angular pyranocoumarins	197.2630238
Calanolide A|C09147	415.1762241	-1	[M+HCOO]-	NIDRYBLTWYFCFV-FMTVUPSXSA-N	C22H26O5	CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O	Angular pyranocoumarins	197.6756946
Oryzalexin A|C09148	301.2172804	-1	[M-H]-	QOWLIQGNZBOQNG-JECYIRHJSA-N	C20H30O2	C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C	Diterpenoids	183.275566
Oryzalexin A|C09148	323.1992804	-1	[M+Na-2H]-	QOWLIQGNZBOQNG-JECYIRHJSA-N	C20H30O2	C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C	Diterpenoids	183.7192224
Oryzalexin A|C09148	347.2227804	-1	[M+HCOO]-	QOWLIQGNZBOQNG-JECYIRHJSA-N	C20H30O2	C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C	Diterpenoids	184.3447094
Eburnamonine|C09149	293.1659135	-1	[M-H]-	WYJAPUKIYAZSEM-MOPGFXCFSA-N	C19H22N2O	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2	Eburnan-type alkaloids	182.4980888
Eburnamonine|C09149	315.1479135	-1	[M+Na-2H]-	WYJAPUKIYAZSEM-MOPGFXCFSA-N	C19H22N2O	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2	Eburnan-type alkaloids	181.993373
Eburnamonine|C09149	339.1714135	-1	[M+HCOO]-	WYJAPUKIYAZSEM-MOPGFXCFSA-N	C19H22N2O	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2	Eburnan-type alkaloids	181.5783897
17-Oxogrindelic acid|C09150	333.2071097	-1	[M-H]-	ATEDUZJBBLDWGB-MVJPYGJCSA-N	C20H30O4	C[C@]1(CC[C@@]2(O1)C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=O)CC(=O)O	Diterpenoids	188.2291383
17-Oxogrindelic acid|C09150	355.1891097	-1	[M+Na-2H]-	ATEDUZJBBLDWGB-MVJPYGJCSA-N	C20H30O4	C[C@]1(CC[C@@]2(O1)C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=O)CC(=O)O	Diterpenoids	188.7197722
17-Oxogrindelic acid|C09150	379.2126097	-1	[M+HCOO]-	ATEDUZJBBLDWGB-MVJPYGJCSA-N	C20H30O4	C[C@]1(CC[C@@]2(O1)C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=O)CC(=O)O	Diterpenoids	189.3996449
Echitamine|C09152	384.2054326	-1	[M-H]-	AFJPGVUCVDCFPM-OBYWIAIFSA-N	C22H29N2O4	C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	Carbazoles	198.2414217
Echitamine|C09152	406.1874326	-1	[M+Na-2H]-	AFJPGVUCVDCFPM-OBYWIAIFSA-N	C22H29N2O4	C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	Carbazoles	198.8905057
Echitamine|C09152	430.2109326	-1	[M+HCOO]-	AFJPGVUCVDCFPM-OBYWIAIFSA-N	C22H29N2O4	C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	Carbazoles	199.7051815
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate|C09153	659.416434	-1	[M-H]-	DYHBGVHTKOPQDM-SGPTVBMASA-N	C38H60O9	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C	Phorbol esters	244.4114168
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate|C09153	681.398434	-1	[M+Na-2H]-	DYHBGVHTKOPQDM-SGPTVBMASA-N	C38H60O9	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C	Phorbol esters	248.9600176
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate|C09153	705.421934	-1	[M+HCOO]-	DYHBGVHTKOPQDM-SGPTVBMASA-N	C38H60O9	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C	Phorbol esters	254.0666189
Ellipticine|C09154	245.1083986	-1	[M-H]-	CTSPAMFJBXKSOY-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2	Carbazoles	164.1720739
Ellipticine|C09154	267.0903986	-1	[M+Na-2H]-	CTSPAMFJBXKSOY-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2	Carbazoles	163.2114461
Ellipticine|C09154	291.1138986	-1	[M+HCOO]-	CTSPAMFJBXKSOY-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2	Carbazoles	162.281003
Phorbol|C09155	363.1812888	-1	[M-H]-	QGVLYPPODPLXMB-UBTYZVCOSA-N	C20H28O6	C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O	Tigliane and ingenane diterpenoids	191.1636513
Phorbol|C09155	385.1632888	-1	[M+Na-2H]-	QGVLYPPODPLXMB-UBTYZVCOSA-N	C20H28O6	C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O	Tigliane and ingenane diterpenoids	191.3709909
Phorbol|C09155	409.1867888	-1	[M+HCOO]-	QGVLYPPODPLXMB-UBTYZVCOSA-N	C20H28O6	C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O	Tigliane and ingenane diterpenoids	191.7414387
Epivoacorine|C09156	719.3813858	-1	[M-H]-	UIEKMUULTFWIHX-JXLNMTOASA-N	C43H52N4O6	C/C=C\1/CN([C@@H]2CC3=C([C@H](C[C@@H]1C2C(=O)OC)C4=C(C=C5C6=C([C@@]7(C[C@@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@@H](C)O)C(=O)OC)NC5=C4)OC)NC9=CC=CC=C39)C	Ibogan-type alkaloids	248.8242665
Epivoacorine|C09156	741.3633858	-1	[M+Na-2H]-	UIEKMUULTFWIHX-JXLNMTOASA-N	C43H52N4O6	C/C=C\1/CN([C@@H]2CC3=C([C@H](C[C@@H]1C2C(=O)OC)C4=C(C=C5C6=C([C@@]7(C[C@@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@@H](C)O)C(=O)OC)NC5=C4)OC)NC9=CC=CC=C39)C	Ibogan-type alkaloids	253.2353968
Epivoacorine|C09156	765.3868858	-1	[M+HCOO]-	UIEKMUULTFWIHX-JXLNMTOASA-N	C43H52N4O6	C/C=C\1/CN([C@@H]2CC3=C([C@H](C[C@@H]1C2C(=O)OC)C4=C(C=C5C6=C([C@@]7(C[C@@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@@H](C)O)C(=O)OC)NC5=C4)OC)NC9=CC=CC=C39)C	Ibogan-type alkaloids	258.1787983
Phorbol 12-tiglate 13-decanoate|C09157	599.358919	-1	[M-H]-	QWYNFKKVBDGBLL-KFWZAFQTSA-N	C35H52O8	CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO	Phorbol esters	222.0528569
Phorbol 12-tiglate 13-decanoate|C09157	621.340919	-1	[M+Na-2H]-	QWYNFKKVBDGBLL-KFWZAFQTSA-N	C35H52O8	CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO	Phorbol esters	225.6465925
Phorbol 12-tiglate 13-decanoate|C09157	645.364419	-1	[M+HCOO]-	QWYNFKKVBDGBLL-KFWZAFQTSA-N	C35H52O8	CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO	Phorbol esters	229.7157625
Calophyllolide|C09158	415.1550741	-1	[M-H]-	PMBLOLOJQZPEND-GIDUJCDVSA-N	C26H24O5	C/C=C(\C)/C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC	Prenylated neoflavonoids	203.8398213
Calophyllolide|C09158	437.1370741	-1	[M+Na-2H]-	PMBLOLOJQZPEND-GIDUJCDVSA-N	C26H24O5	C/C=C(\C)/C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC	Prenylated neoflavonoids	203.5501515
Calophyllolide|C09158	461.1605741	-1	[M+HCOO]-	PMBLOLOJQZPEND-GIDUJCDVSA-N	C26H24O5	C/C=C(\C)/C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC	Prenylated neoflavonoids	203.3962582
(+)-Pimaric acid|C09159	301.2172804	-1	[M-H]-	MHVJRKBZMUDEEV-APQLOABGSA-N	C20H30O2	C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C	Diterpenoids	183.0328958
(+)-Pimaric acid|C09159	323.1992804	-1	[M+Na-2H]-	MHVJRKBZMUDEEV-APQLOABGSA-N	C20H30O2	C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C	Diterpenoids	183.4146556
(+)-Pimaric acid|C09159	347.2227804	-1	[M+HCOO]-	MHVJRKBZMUDEEV-APQLOABGSA-N	C20H30O2	C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C	Diterpenoids	183.9724816
Ergine|C09160	266.1298623	-1	[M-H]-	GENAHGKEFJLNJB-QMTHXVAHSA-N	C16H17N3O	CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N	Lysergamides	168.9013338
Ergine|C09160	288.1118623	-1	[M+Na-2H]-	GENAHGKEFJLNJB-QMTHXVAHSA-N	C16H17N3O	CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N	Lysergamides	168.3601372
Ergine|C09160	312.1353623	-1	[M+HCOO]-	GENAHGKEFJLNJB-QMTHXVAHSA-N	C16H17N3O	CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N	Lysergamides	167.8888348
Pimelea factor P2|C09161	637.3381836	-1	[M-H]-	IAPHKDDUYAWCMB-FSMYGLCCSA-N	C37H50O9	C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	233.1612454
Pimelea factor P2|C09161	659.3201836	-1	[M+Na-2H]-	IAPHKDDUYAWCMB-FSMYGLCCSA-N	C37H50O9	C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	236.7653996
Pimelea factor P2|C09161	683.3436836	-1	[M+HCOO]-	IAPHKDDUYAWCMB-FSMYGLCCSA-N	C37H50O9	C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	240.8489801
Ergocornine|C09162	560.2878197	-1	[M-H]-	UJYGDMFEEDNVBF-OGGGUQDZSA-N	C31H39N5O5	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	Lysergamides	216.2480005
Ergocornine|C09162	582.2698197	-1	[M+Na-2H]-	UJYGDMFEEDNVBF-OGGGUQDZSA-N	C31H39N5O5	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	Lysergamides	218.1793736
Ergocornine|C09162	606.2933197	-1	[M+HCOO]-	UJYGDMFEEDNVBF-OGGGUQDZSA-N	C31H39N5O5	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	Lysergamides	220.4396954
Pisiferic acid|C09163	315.196545	-1	[M-H]-	ATHWSPHADLLZSS-PXNSSMCTSA-N	C20H28O3	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O	Diterpenoids	185.4456426
Pisiferic acid|C09163	337.178545	-1	[M+Na-2H]-	ATHWSPHADLLZSS-PXNSSMCTSA-N	C20H28O3	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O	Diterpenoids	185.7068307
Pisiferic acid|C09163	361.202045	-1	[M+HCOO]-	ATHWSPHADLLZSS-PXNSSMCTSA-N	C20H28O3	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O	Diterpenoids	186.1328148
Ergocristine|C09164	608.2878197	-1	[M-H]-	HEFIYUQVAZFDEE-MKTPKCENSA-N	C35H39N5O5	CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C	Ergotamines, dihydroergotamines, and derivatives	218.8125836
Ergocristine|C09164	630.2698197	-1	[M+Na-2H]-	HEFIYUQVAZFDEE-MKTPKCENSA-N	C35H39N5O5	CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C	Ergotamines, dihydroergotamines, and derivatives	221.0555447
Ergocristine|C09164	654.2933197	-1	[M+HCOO]-	HEFIYUQVAZFDEE-MKTPKCENSA-N	C35H39N5O5	CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C	Ergotamines, dihydroergotamines, and derivatives	223.6509614
Chalepensin|C09165	253.0869944	-1	[M-H]-	FYCCCUNGXGKNJV-UHFFFAOYSA-N	C16H14O3	CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O	Psoralens	161.8375091
Chalepensin|C09165	275.0689944	-1	[M+Na-2H]-	FYCCCUNGXGKNJV-UHFFFAOYSA-N	C16H14O3	CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O	Psoralens	161.1546686
Chalepensin|C09165	299.0924944	-1	[M+HCOO]-	FYCCCUNGXGKNJV-UHFFFAOYSA-N	C16H14O3	CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O	Psoralens	160.5287045
Plaunol B|C09166	355.1186885	-1	[M-H]-	GQRWYOWPTLFVDK-AFJOWOCMSA-N	C20H20O6	C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO	Gamma butyrolactones	187.5492246
Plaunol B|C09166	377.1006885	-1	[M+Na-2H]-	GQRWYOWPTLFVDK-AFJOWOCMSA-N	C20H20O6	C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO	Gamma butyrolactones	187.1904135
Plaunol B|C09166	401.1241885	-1	[M+HCOO]-	GQRWYOWPTLFVDK-AFJOWOCMSA-N	C20H20O6	C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO	Gamma butyrolactones	186.9428978
Ergosine|C09167	546.2721696	-1	[M-H]-	NESVMZOPWPCFAU-ZPRCMDFASA-N	C30H37N5O5	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	Lysergamides	213.918818
Ergosine|C09167	568.2541696	-1	[M+Na-2H]-	NESVMZOPWPCFAU-ZPRCMDFASA-N	C30H37N5O5	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	Lysergamides	215.6692099
Ergosine|C09167	592.2776696	-1	[M+HCOO]-	NESVMZOPWPCFAU-ZPRCMDFASA-N	C30H37N5O5	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	Lysergamides	217.7336093
Plaunol D|C09168	373.1292532	-1	[M-H]-	PNFZVLPHKKVBRI-NZMLQMEOSA-N	C20H22O7	C=C1C[C@@H]2[C@]34CO[C@@H]([C@]1([C@H]3C[C@@H](C=C4C(=O)O2)O)C[C@@H](C5=COC=C5)O)O	Oxanes	189.8673729
Plaunol D|C09168	395.1112532	-1	[M+Na-2H]-	PNFZVLPHKKVBRI-NZMLQMEOSA-N	C20H22O7	C=C1C[C@@H]2[C@]34CO[C@@H]([C@]1([C@H]3C[C@@H](C=C4C(=O)O2)O)C[C@@H](C5=COC=C5)O)O	Oxanes	189.6673553
Plaunol D|C09168	419.1347532	-1	[M+HCOO]-	PNFZVLPHKKVBRI-NZMLQMEOSA-N	C20H22O7	C=C1C[C@@H]2[C@]34CO[C@@H]([C@]1([C@H]3C[C@@H](C=C4C(=O)O2)O)C[C@@H](C5=COC=C5)O)O	Oxanes	189.5962414
Pleuromutilin|C09169	377.2333245	-1	[M-H]-	ZRZNJUXESFHSIO-ZXVYJXQESA-N	C22H34O5	C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CO)(C)C=C)O	Pleuromutilin and derivatives	193.181075
Pleuromutilin|C09169	399.2153245	-1	[M+Na-2H]-	ZRZNJUXESFHSIO-ZXVYJXQESA-N	C22H34O5	C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CO)(C)C=C)O	Pleuromutilin and derivatives	193.9445373
Pleuromutilin|C09169	423.2388245	-1	[M+HCOO]-	ZRZNJUXESFHSIO-ZXVYJXQESA-N	C22H34O5	C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CO)(C)C=C)O	Pleuromutilin and derivatives	194.9250647
Eseramine|C09170	317.1618907	-1	[M-H]-	PYEMNABYODPRPP-BBRMVZONSA-N	C16H22N4O3	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC	Pyrroloindoles	180.5307228
Eseramine|C09170	339.1438907	-1	[M+Na-2H]-	PYEMNABYODPRPP-BBRMVZONSA-N	C16H22N4O3	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC	Pyrroloindoles	180.5815278
Eseramine|C09170	363.1673907	-1	[M+HCOO]-	PYEMNABYODPRPP-BBRMVZONSA-N	C16H22N4O3	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC	Pyrroloindoles	180.7702352
Podocarpic acid|C09171	273.1495947	-1	[M-H]-	VJILEYKNALCDDV-OIISXLGYSA-N	C17H22O3	C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O	Diterpenoids	171.2387997
Podocarpic acid|C09171	295.1315947	-1	[M+Na-2H]-	VJILEYKNALCDDV-OIISXLGYSA-N	C17H22O3	C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O	Diterpenoids	171.1552288
Podocarpic acid|C09171	319.1550947	-1	[M+HCOO]-	VJILEYKNALCDDV-OIISXLGYSA-N	C17H22O3	C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O	Diterpenoids	171.1871464
Podolactone B|C09172	393.1190825	-1	[M-H]-	LCHSSOYHOCFOEO-AXEBLSJMSA-N	C19H22O9	C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O	Naphthopyrans	193.7914492
Podolactone B|C09172	415.1010825	-1	[M+Na-2H]-	LCHSSOYHOCFOEO-AXEBLSJMSA-N	C19H22O9	C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O	Naphthopyrans	193.513776
Podolactone B|C09172	439.1245825	-1	[M+HCOO]-	LCHSSOYHOCFOEO-AXEBLSJMSA-N	C19H22O9	C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O	Naphthopyrans	193.3584897
Podolide|C09173	329.139424	-1	[M-H]-	NGMZHPQMBVXJMC-DXNUVPBBSA-N	C19H22O5	CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C	Naphthopyrans	185.6719881
Podolide|C09173	351.121424	-1	[M+Na-2H]-	NGMZHPQMBVXJMC-DXNUVPBBSA-N	C19H22O5	CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C	Naphthopyrans	185.3417011
Podolide|C09173	375.144924	-1	[M+HCOO]-	NGMZHPQMBVXJMC-DXNUVPBBSA-N	C19H22O5	CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C	Naphthopyrans	185.1183503
Ponalactone A|C09174	345.1343386	-1	[M-H]-	KDORDIOOUCRJPK-PAFIYYKWSA-N	C19H22O6	CC(C)[C@@H]1C2=C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C	Naphthopyrans	187.2644611
Ponalactone A|C09174	367.1163386	-1	[M+Na-2H]-	KDORDIOOUCRJPK-PAFIYYKWSA-N	C19H22O6	CC(C)[C@@H]1C2=C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C	Naphthopyrans	187.033457
Ponalactone A|C09174	391.1398386	-1	[M+HCOO]-	KDORDIOOUCRJPK-PAFIYYKWSA-N	C19H22O6	CC(C)[C@@H]1C2=C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C	Naphthopyrans	186.9217418
Portulal|C09175	335.2227598	-1	[M-H]-	XNVGNPVDYXWYIA-OHWVBOLFSA-N	C20H32O4	C[C@@H]1C[C@@]2(CC(=CCC[C@@H]2[C@]1(CC/C(=C/CO)/CO)CO)C)C=O	Iridoids and derivatives	186.4590883
Portulal|C09175	357.2047598	-1	[M+Na-2H]-	XNVGNPVDYXWYIA-OHWVBOLFSA-N	C20H32O4	C[C@@H]1C[C@@]2(CC(=CCC[C@@H]2[C@]1(CC/C(=C/CO)/CO)CO)C)C=O	Iridoids and derivatives	187.2757447
Portulal|C09175	381.2282598	-1	[M+HCOO]-	XNVGNPVDYXWYIA-OHWVBOLFSA-N	C20H32O4	C[C@@H]1C[C@@]2(CC(=CCC[C@@H]2[C@]1(CC/C(=C/CO)/CO)CO)C)C=O	Iridoids and derivatives	188.316181
Eseridine|C09176	290.1509917	-1	[M-H]-	CNBHDDBNEKKMJH-ZFWWWQNUSA-N	C15H21N3O3	C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Indoles and derivatives	175.0456305
Eseridine|C09176	312.1329917	-1	[M+Na-2H]-	CNBHDDBNEKKMJH-ZFWWWQNUSA-N	C15H21N3O3	C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Indoles and derivatives	174.9785072
Eseridine|C09176	336.1564917	-1	[M+HCOO]-	CNBHDDBNEKKMJH-ZFWWWQNUSA-N	C15H21N3O3	C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Indoles and derivatives	175.031767
Premarrubiin|C09177	331.1914596	-1	[M-H]-	OQLCWZJEAYGVQE-TXWGWWACSA-N	C20H28O4	C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C	Gamma butyrolactones	188.3871127
Premarrubiin|C09177	353.1734596	-1	[M+Na-2H]-	OQLCWZJEAYGVQE-TXWGWWACSA-N	C20H28O4	C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C	Gamma butyrolactones	188.4260091
Premarrubiin|C09177	377.1969596	-1	[M+HCOO]-	OQLCWZJEAYGVQE-TXWGWWACSA-N	C20H28O4	C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C	Gamma butyrolactones	188.6126635
Resiniferonol|C09178	363.1812888	-1	[M-H]-	XJOIANWCBZYENR-IXUTXISSSA-N	C20H28O6	C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)O)(C(=C)C)O	Rhamnofolane and daphnane diterpenoids	190.7209308
Resiniferonol|C09178	385.1632888	-1	[M+Na-2H]-	XJOIANWCBZYENR-IXUTXISSSA-N	C20H28O6	C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)O)(C(=C)C)O	Rhamnofolane and daphnane diterpenoids	191.1464574
Resiniferonol|C09178	409.1867888	-1	[M+HCOO]-	XJOIANWCBZYENR-IXUTXISSSA-N	C20H28O6	C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)O)(C(=C)C)O	Rhamnofolane and daphnane diterpenoids	191.7575591
Resiniferatoxin|C09179	627.2599332	-1	[M-H]-	OYWHJFQVSOUQSF-PKRQWDGKSA-N	C37H40O9	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=C(C=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	Rhamnofolane and daphnane diterpenoids	235.0039019
Resiniferatoxin|C09179	649.2419332	-1	[M+Na-2H]-	OYWHJFQVSOUQSF-PKRQWDGKSA-N	C37H40O9	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=C(C=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	Rhamnofolane and daphnane diterpenoids	237.4390316
Resiniferatoxin|C09179	673.2654332	-1	[M+HCOO]-	OYWHJFQVSOUQSF-PKRQWDGKSA-N	C37H40O9	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=C(C=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	Rhamnofolane and daphnane diterpenoids	240.2485807
Rhodojaponin IV|C09180	453.2493685	-1	[M-H]-	CLACQPZPBZLUQK-ZQSAPXNLSA-N	C24H38O8	CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O	Leucothol and grayanotoxane diterpenoids	208.1689249
Rhodojaponin IV|C09180	475.2313685	-1	[M+Na-2H]-	CLACQPZPBZLUQK-ZQSAPXNLSA-N	C24H38O8	CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O	Leucothol and grayanotoxane diterpenoids	209.4737727
Rhodojaponin IV|C09180	499.2548685	-1	[M+HCOO]-	CLACQPZPBZLUQK-ZQSAPXNLSA-N	C24H38O8	CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O	Leucothol and grayanotoxane diterpenoids	211.0541618
Chartreusin|C09181	639.171906	-1	[M-H]-	PONPPNYZKHNPKZ-RYBWXQSLSA-N	C32H32O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O	Naphthopyranone glycosides	232.9220061
Chartreusin|C09181	661.153906	-1	[M+Na-2H]-	PONPPNYZKHNPKZ-RYBWXQSLSA-N	C32H32O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O	Naphthopyranone glycosides	235.2232262
Chartreusin|C09181	685.177406	-1	[M+HCOO]-	PONPPNYZKHNPKZ-RYBWXQSLSA-N	C32H32O14	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O	Naphthopyranone glycosides	237.88126
Royleanone|C09182	315.196545	-1	[M-H]-	XBJOAZYNSZDFSF-RBZFPXEDSA-N	C20H28O3	CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O	NA	185.8069224
Royleanone|C09182	337.178545	-1	[M+Na-2H]-	XBJOAZYNSZDFSF-RBZFPXEDSA-N	C20H28O3	CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O	NA	186.1895624
Royleanone|C09182	361.202045	-1	[M+HCOO]-	XBJOAZYNSZDFSF-RBZFPXEDSA-N	C20H28O3	CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O	NA	186.748251
Sclareol|C09183	307.2642307	-1	[M-H]-	XVULBTBTFGYVRC-HHUCQEJWSA-N	C20H36O2	C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C	Diterpenoids	185.4317173
Sclareol|C09183	329.2462307	-1	[M+Na-2H]-	XVULBTBTFGYVRC-HHUCQEJWSA-N	C20H36O2	C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C	Diterpenoids	186.3379621
Sclareol|C09183	353.2697307	-1	[M+HCOO]-	XVULBTBTFGYVRC-HHUCQEJWSA-N	C20H36O2	C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C	Diterpenoids	187.4707412
Shikodonin|C09184	361.1656388	-1	[M-H]-	BTRYMTRPHJVMRG-KTSQQWMFSA-N	C20H26O6	C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)O)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O	Diterpene lactones	189.6440863
Shikodonin|C09184	383.1476388	-1	[M+Na-2H]-	BTRYMTRPHJVMRG-KTSQQWMFSA-N	C20H26O6	C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)O)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O	Diterpene lactones	189.4814747
Shikodonin|C09184	407.1711388	-1	[M+HCOO]-	BTRYMTRPHJVMRG-KTSQQWMFSA-N	C20H26O6	C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)O)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O	Diterpene lactones	189.447673
Simplexin|C09185	531.2963187	-1	[M-H]-	JAQJQYMDHBSCKO-ARLDKPGKSA-N	C30H44O8	CCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	217.387477
Simplexin|C09185	553.2783187	-1	[M+Na-2H]-	JAQJQYMDHBSCKO-ARLDKPGKSA-N	C30H44O8	CCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	219.4026266
Simplexin|C09185	577.3018187	-1	[M+HCOO]-	JAQJQYMDHBSCKO-ARLDKPGKSA-N	C30H44O8	CCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	221.7637313
Sorgolactone|C09186	315.1237739	-1	[M-H]-	KHSREFIWULNDAB-YCUBLIQYSA-N	C18H20O5	C[C@H]1CCCC2=C1[C@@H]3[C@H](C2)/C(=C\O[C@H]4C=C(C(=O)O4)C)/C(=O)O3	Strigolactones	178.2381539
Sorgolactone|C09186	337.1057739	-1	[M+Na-2H]-	KHSREFIWULNDAB-YCUBLIQYSA-N	C18H20O5	C[C@H]1CCCC2=C1[C@@H]3[C@H](C2)/C(=C\O[C@H]4C=C(C(=O)O4)C)/C(=O)O3	Strigolactones	177.9656638
Sorgolactone|C09186	361.1292739	-1	[M+HCOO]-	KHSREFIWULNDAB-YCUBLIQYSA-N	C18H20O5	C[C@H]1CCCC2=C1[C@@H]3[C@H](C2)/C(=C\O[C@H]4C=C(C(=O)O4)C)/C(=O)O3	Strigolactones	177.799855
Evodiamine|C09187	302.1298623	-1	[M-H]-	TXDUTHBFYKGSAH-SFHVURJKSA-N	C19H17N3O	CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	Beta carbolines	178.7110547
Evodiamine|C09187	324.1118623	-1	[M+Na-2H]-	TXDUTHBFYKGSAH-SFHVURJKSA-N	C19H17N3O	CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	Beta carbolines	177.6773518
Evodiamine|C09187	348.1353623	-1	[M+HCOO]-	TXDUTHBFYKGSAH-SFHVURJKSA-N	C19H17N3O	CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	Beta carbolines	176.6771252
Spruceanol|C09188	299.2016304	-1	[M-H]-	KNSRUHGNXCWGHF-GGPKGHCWSA-N	C20H28O2	CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O	Diterpenoids	182.9787212
Spruceanol|C09188	321.1836304	-1	[M+Na-2H]-	KNSRUHGNXCWGHF-GGPKGHCWSA-N	C20H28O2	CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O	Diterpenoids	183.0914955
Spruceanol|C09188	345.2071304	-1	[M+HCOO]-	KNSRUHGNXCWGHF-GGPKGHCWSA-N	C20H28O2	CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O	Diterpenoids	183.3508142
Stevioside|C09189	803.3706656	-1	[M-H]-	UEDUENGHJMELGK-HYDKPPNVSA-N	C38H60O18	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Steviol glycosides	253.2427099
Stevioside|C09189	825.3526656	-1	[M+Na-2H]-	UEDUENGHJMELGK-HYDKPPNVSA-N	C38H60O18	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Steviol glycosides	257.8231795
Stevioside|C09189	849.3761656	-1	[M+HCOO]-	UEDUENGHJMELGK-HYDKPPNVSA-N	C38H60O18	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O	Steviol glycosides	262.9223198
Strigol|C09190	345.1343386	-1	[M-H]-	VOFXXOPWCBSPAA-KCNJUGRMSA-N	C19H22O6	CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C	Strigolactones	184.1842824
Strigol|C09190	367.1163386	-1	[M+Na-2H]-	VOFXXOPWCBSPAA-KCNJUGRMSA-N	C19H22O6	CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C	Strigolactones	184.1018494
Strigol|C09190	391.1398386	-1	[M+HCOO]-	VOFXXOPWCBSPAA-KCNJUGRMSA-N	C19H22O6	CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C	Strigolactones	184.1492054
Fruticosonine|C09191	311.2128637	-1	[M-H]-	YKGQTGZOJCRHNO-GDBMZVCRSA-N	C20H28N2O	C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCC2=CNC3=CC=CC=C32	Tryptamines and derivatives	183.1962521
Fruticosonine|C09191	333.1948637	-1	[M+Na-2H]-	YKGQTGZOJCRHNO-GDBMZVCRSA-N	C20H28N2O	C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCC2=CNC3=CC=CC=C32	Tryptamines and derivatives	183.3677312
Fruticosonine|C09191	357.2183637	-1	[M+HCOO]-	YKGQTGZOJCRHNO-GDBMZVCRSA-N	C20H28N2O	C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCC2=CNC3=CC=CC=C32	Tryptamines and derivatives	183.6929367
Synaptolepis factor K1|C09192	613.3745691	-1	[M-H]-	WMCDWPXXDIUVBI-VUJIPGEVSA-N	C36H54O8	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@@]15[C@@H]6[C@@H](CCCCCCCCCCCCC/C=C\C(O3)(O2)O5)[C@@H](C(=O)[C@]6([C@@H]([C@@]7([C@H]4O7)CO)O)O)C)C(=C)C	Rhamnofolane and daphnane diterpenoids	245.6947826
Synaptolepis factor K1|C09192	635.3565691	-1	[M+Na-2H]-	WMCDWPXXDIUVBI-VUJIPGEVSA-N	C36H54O8	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@@]15[C@@H]6[C@@H](CCCCCCCCCCCCC/C=C\C(O3)(O2)O5)[C@@H](C(=O)[C@]6([C@@H]([C@@]7([C@H]4O7)CO)O)O)C)C(=C)C	Rhamnofolane and daphnane diterpenoids	249.6574797
Synaptolepis factor K1|C09192	659.3800691	-1	[M+HCOO]-	WMCDWPXXDIUVBI-VUJIPGEVSA-N	C36H54O8	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@@]15[C@@H]6[C@@H](CCCCCCCCCCCCC/C=C\C(O3)(O2)O5)[C@@H](C(=O)[C@]6([C@@H]([C@@]7([C@H]4O7)CO)O)O)C)C(=C)C	Rhamnofolane and daphnane diterpenoids	254.1410504
Gabunamine|C09193	689.3708211	-1	[M-H]-	PIUQMWWFBLVDEE-WNZMBYOVSA-N	C42H50N4O5	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC)OC)C(=O)OC	Ibogan-type alkaloids	241.6742781
Gabunamine|C09193	711.3528211	-1	[M+Na-2H]-	PIUQMWWFBLVDEE-WNZMBYOVSA-N	C42H50N4O5	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC)OC)C(=O)OC	Ibogan-type alkaloids	245.6684649
Gabunamine|C09193	735.3763211	-1	[M+HCOO]-	PIUQMWWFBLVDEE-WNZMBYOVSA-N	C42H50N4O5	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC)OC)C(=O)OC	Ibogan-type alkaloids	250.1653117
Taxodione|C09194	313.1808949	-1	[M-H]-	FNNZMRSRVYUVQT-AZUAARDMSA-N	C20H26O3	CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C	Diterpenoids	184.8851008
Taxodione|C09194	335.1628949	-1	[M+Na-2H]-	FNNZMRSRVYUVQT-AZUAARDMSA-N	C20H26O3	CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C	Diterpenoids	185.1666926
Taxodione|C09194	359.1863949	-1	[M+HCOO]-	FNNZMRSRVYUVQT-AZUAARDMSA-N	C20H26O3	CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C	Diterpenoids	185.613668
Gabunine|C09195	689.3708211	-1	[M-H]-	XVSWNFDALFLWFM-WNZMBYOVSA-N	C42H50N4O5	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC)C(=O)OC	Ibogan-type alkaloids	243.3926997
Gabunine|C09195	711.3528211	-1	[M+Na-2H]-	XVSWNFDALFLWFM-WNZMBYOVSA-N	C42H50N4O5	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC)C(=O)OC	Ibogan-type alkaloids	247.4732459
Gabunine|C09195	735.3763211	-1	[M+HCOO]-	XVSWNFDALFLWFM-WNZMBYOVSA-N	C42H50N4O5	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC)C(=O)OC	Ibogan-type alkaloids	252.0644848
Taxodone|C09196	315.196545	-1	[M-H]-	QEAIMIKGLGBTSA-ADLFWFRXSA-N	C20H28O3	CC(C)C1=CC2=C[C@@H]([C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C)O	Diterpenoids	185.2840061
Taxodone|C09196	337.178545	-1	[M+Na-2H]-	QEAIMIKGLGBTSA-ADLFWFRXSA-N	C20H28O3	CC(C)C1=CC2=C[C@@H]([C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C)O	Diterpenoids	185.6682527
Taxodone|C09196	361.202045	-1	[M+HCOO]-	QEAIMIKGLGBTSA-ADLFWFRXSA-N	C20H28O3	CC(C)C1=CC2=C[C@@H]([C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C)O	Diterpenoids	186.2286055
Geissoschizoline|C09197	297.1972137	-1	[M-H]-	FAQGZHFLASTWAV-RWANUPMISA-N	C19H26N2O	CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO	Strychnos alkaloids	183.0179772
Geissoschizoline|C09197	319.1792137	-1	[M+Na-2H]-	FAQGZHFLASTWAV-RWANUPMISA-N	C19H26N2O	CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO	Strychnos alkaloids	182.8089931
Geissoschizoline|C09197	343.2027137	-1	[M+HCOO]-	FAQGZHFLASTWAV-RWANUPMISA-N	C19H26N2O	CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO	Strychnos alkaloids	182.7208577
Terpenoid EA-I|C09198	527.2650186	-1	[M-H]-	CZCPFHFUOUQBDL-NBYZGKQKSA-N	C30H40O8	CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	214.055339
Terpenoid EA-I|C09198	549.2470186	-1	[M+Na-2H]-	CZCPFHFUOUQBDL-NBYZGKQKSA-N	C30H40O8	CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	216.0827676
Terpenoid EA-I|C09198	573.2705186	-1	[M+HCOO]-	CZCPFHFUOUQBDL-NBYZGKQKSA-N	C30H40O8	CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO	Rhamnofolane and daphnane diterpenoids	218.4549561
Geissospermine|C09200	631.3653418	-1	[M-H]-	ISDWYSGTYITCHG-OCNKQYNFSA-N	C40H48N4O3	CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41	Strychnos alkaloids	222.5186683
Geissospermine|C09200	653.3473418	-1	[M+Na-2H]-	ISDWYSGTYITCHG-OCNKQYNFSA-N	C40H48N4O3	CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41	Strychnos alkaloids	225.3260959
Geissospermine|C09200	677.3708418	-1	[M+HCOO]-	ISDWYSGTYITCHG-OCNKQYNFSA-N	C40H48N4O3	CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41	Strychnos alkaloids	228.5409614
Tinyatoxin|C09201	597.2493685	-1	[M-H]-	WWZMXEIBZCEIFB-BNTGGEEQSA-N	C36H38O8	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	Rhamnofolane and daphnane diterpenoids	229.0480663
Tinyatoxin|C09201	619.2313685	-1	[M+Na-2H]-	WWZMXEIBZCEIFB-BNTGGEEQSA-N	C36H38O8	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	Rhamnofolane and daphnane diterpenoids	231.0670572
Tinyatoxin|C09201	643.2548685	-1	[M+HCOO]-	WWZMXEIBZCEIFB-BNTGGEEQSA-N	C36H38O8	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	Rhamnofolane and daphnane diterpenoids	233.4281442
Tripdiolide|C09202	375.1449033	-1	[M-H]-	PUJWFVBVNFXCHZ-SQEQANQOSA-N	C20H24O7	CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)O)C	Oxepanes	195.6591439
Tripdiolide|C09202	397.1269033	-1	[M+Na-2H]-	PUJWFVBVNFXCHZ-SQEQANQOSA-N	C20H24O7	CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)O)C	Oxepanes	195.4085479
Tripdiolide|C09202	421.1504033	-1	[M+HCOO]-	PUJWFVBVNFXCHZ-SQEQANQOSA-N	C20H24O7	CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)O)C	Oxepanes	195.2874828
Gelsemicine|C09203	357.1819575	-1	[M-H]-	RIHQHYIWKHVLRH-XKTBTPLDSA-N	C20H26N2O4	CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC	Gelsemium alkaloids	192.5827684
Gelsemicine|C09203	379.1639575	-1	[M+Na-2H]-	RIHQHYIWKHVLRH-XKTBTPLDSA-N	C20H26N2O4	CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC	Gelsemium alkaloids	192.7400123
Gelsemicine|C09203	403.1874575	-1	[M+HCOO]-	RIHQHYIWKHVLRH-XKTBTPLDSA-N	C20H26N2O4	CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC	Gelsemium alkaloids	193.0633414
Triptolide|C09204	359.1499887	-1	[M-H]-	DFBIRQPKNDILPW-CIVMWXNOSA-N	C20H24O6	CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C	Oxepanes	193.7739536
Triptolide|C09204	381.1319887	-1	[M+Na-2H]-	DFBIRQPKNDILPW-CIVMWXNOSA-N	C20H24O6	CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C	Oxepanes	193.4940058
Triptolide|C09204	405.1554887	-1	[M+HCOO]-	DFBIRQPKNDILPW-CIVMWXNOSA-N	C20H24O6	CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C	Oxepanes	193.3390877
Zoapatanol|C09205	337.2384098	-1	[M-H]-	XRDHAXIOHKTIGF-JECBFZOVSA-N	C20H34O4	C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)CC=C(C)C	Monocyclic monoterpenoids	189.6927489
Zoapatanol|C09205	359.2204098	-1	[M+Na-2H]-	XRDHAXIOHKTIGF-JECBFZOVSA-N	C20H34O4	C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)CC=C(C)C	Monocyclic monoterpenoids	191.2101334
Zoapatanol|C09205	383.2439098	-1	[M+HCOO]-	XRDHAXIOHKTIGF-JECBFZOVSA-N	C20H34O4	C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)CC=C(C)C	Monocyclic monoterpenoids	193.0295665
Cichoriin|C09206	339.0721322	-1	[M-H]-	WNBCMONIPIJTSB-TVKJYDDYSA-N	C15H16O9	C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Coumarin glycosides	174.4078169
Cichoriin|C09206	361.0541322	-1	[M+Na-2H]-	WNBCMONIPIJTSB-TVKJYDDYSA-N	C15H16O9	C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Coumarin glycosides	174.0951615
Cichoriin|C09206	385.0776322	-1	[M+HCOO]-	WNBCMONIPIJTSB-TVKJYDDYSA-N	C15H16O9	C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Coumarin glycosides	173.8845038
Gelsemine|C09207	321.1608281	-1	[M-H]-	NFYYATWFXNPTRM-ICFOCEFXSA-N	C20H22N2O2	CN1C[C@@]2([C@@H]3[C@H]1[C@@H]4C2C[C@H]([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C	Gelsemium alkaloids	184.8564594
Gelsemine|C09207	343.1428281	-1	[M+Na-2H]-	NFYYATWFXNPTRM-ICFOCEFXSA-N	C20H22N2O2	CN1C[C@@]2([C@@H]3[C@H]1[C@@H]4C2C[C@H]([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C	Gelsemium alkaloids	184.2694572
Gelsemine|C09207	367.1663281	-1	[M+HCOO]-	NFYYATWFXNPTRM-ICFOCEFXSA-N	C20H22N2O2	CN1C[C@@]2([C@@H]3[C@H]1[C@@H]4C2C[C@H]([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C	Gelsemium alkaloids	183.7657046
Haplophytine|C09208	651.2823999	-1	[M-H]-	SFSFAWRKKRGBKI-ZLEWMSNTSA-N	C37H40N4O7	CN1CC[C@@]2(C3=C(C(=CC=C3)O)N4[C@]1(C2=O)CCC4=O)C5=C(C(=C6C(=C5)[C@@]78CCN9[C@]71[C@@](CCC9)(CC(=O)O1)C=C[C@H]8N6C)OC)OC	Carbazoles	238.6218965
Haplophytine|C09208	673.2643999	-1	[M+Na-2H]-	SFSFAWRKKRGBKI-ZLEWMSNTSA-N	C37H40N4O7	CN1CC[C@@]2(C3=C(C(=CC=C3)O)N4[C@]1(C2=O)CCC4=O)C5=C(C(=C6C(=C5)[C@@]78CCN9[C@]71[C@@](CCC9)(CC(=O)O1)C=C[C@H]8N6C)OC)OC	Carbazoles	241.5446992
Haplophytine|C09208	697.2878999	-1	[M+HCOO]-	SFSFAWRKKRGBKI-ZLEWMSNTSA-N	C37H40N4O7	CN1CC[C@@]2(C3=C(C(=CC=C3)O)N4[C@]1(C2=O)CCC4=O)C5=C(C(=C6C(=C5)[C@@]78CCN9[C@]71[C@@](CCC9)(CC(=O)O1)C=C[C@H]8N6C)OC)OC	Carbazoles	244.8813105
Harman|C09209	181.0770984	-1	[M-H]-	PSFDQSOCUJVVGF-UHFFFAOYSA-N	C12H10N2	CC1=NC=CC2=C1NC3=CC=CC=C23	Harmala alkaloids	141.9225576
Harman|C09209	203.0590984	-1	[M+Na-2H]-	PSFDQSOCUJVVGF-UHFFFAOYSA-N	C12H10N2	CC1=NC=CC2=C1NC3=CC=CC=C23	Harmala alkaloids	141.7309621
Harman|C09209	227.0825984	-1	[M+HCOO]-	PSFDQSOCUJVVGF-UHFFFAOYSA-N	C12H10N2	CC1=NC=CC2=C1NC3=CC=CC=C23	Harmala alkaloids	141.6119276
(-)-Columbianetin|C09210	245.081909	-1	[M-H]-	YRAQEMCYCSSHJG-LLVKDONJSA-N	C14H14O4	CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O	Angular furanocoumarins	159.9021873
(-)-Columbianetin|C09210	267.063909	-1	[M+Na-2H]-	YRAQEMCYCSSHJG-LLVKDONJSA-N	C14H14O4	CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O	Angular furanocoumarins	159.5492295
(-)-Columbianetin|C09210	291.087409	-1	[M+HCOO]-	YRAQEMCYCSSHJG-LLVKDONJSA-N	C14H14O4	CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O	Angular furanocoumarins	159.2795359
Hodgkinsine|C09211	517.3084955	-1	[M-H]-	DPVWJPVYOXKFRQ-BDMNMGLZSA-N	C33H38N6	CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)C4=C5C(=CC=C4)[C@]6(CCN([C@H]6N5)C)[C@@]78CCN([C@@H]7NC9=CC=CC=C89)C	Pyrroloindoles	226.7237778
Hodgkinsine|C09211	539.2904955	-1	[M+Na-2H]-	DPVWJPVYOXKFRQ-BDMNMGLZSA-N	C33H38N6	CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)C4=C5C(=CC=C4)[C@]6(CCN([C@H]6N5)C)[C@@]78CCN([C@@H]7NC9=CC=CC=C89)C	Pyrroloindoles	227.9060123
Hodgkinsine|C09211	563.3139955	-1	[M+HCOO]-	DPVWJPVYOXKFRQ-BDMNMGLZSA-N	C33H38N6	CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)C4=C5C(=CC=C4)[C@]6(CCN([C@H]6N5)C)[C@@]78CCN([C@@H]7NC9=CC=CC=C89)C	Pyrroloindoles	229.367798
11-Hydroxycanthin-6-one|C09212	235.0512776	-1	[M-H]-	IZNXKZBIIFOWPU-UHFFFAOYSA-N	C14H8N2O2	C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4	NA	153.4402603
11-Hydroxycanthin-6-one|C09212	257.0332776	-1	[M+Na-2H]-	IZNXKZBIIFOWPU-UHFFFAOYSA-N	C14H8N2O2	C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4	NA	152.3643546
11-Hydroxycanthin-6-one|C09212	281.0567776	-1	[M+HCOO]-	IZNXKZBIIFOWPU-UHFFFAOYSA-N	C14H8N2O2	C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4	NA	151.2976964
Hypaphorine|C09213	245.129528	-1	[M-H]-	AOHCBEAZXHZMOR-ZDUSSCGKSA-N	C14H18N2O2	C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]	L-alpha-amino acids	166.4645525
Hypaphorine|C09213	267.111528	-1	[M+Na-2H]-	AOHCBEAZXHZMOR-ZDUSSCGKSA-N	C14H18N2O2	C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]	L-alpha-amino acids	166.972473
Hypaphorine|C09213	291.135028	-1	[M+HCOO]-	AOHCBEAZXHZMOR-ZDUSSCGKSA-N	C14H18N2O2	C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]	L-alpha-amino acids	167.6100184
Ibogaine|C09214	309.1972137	-1	[M-H]-	HSIBGVUMFOSJPD-NXWOVTFFSA-N	C20H26N2O	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC	Ibogan-type alkaloids	186.1792858
Ibogaine|C09214	331.1792137	-1	[M+Na-2H]-	HSIBGVUMFOSJPD-NXWOVTFFSA-N	C20H26N2O	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC	Ibogan-type alkaloids	186.0734845
Ibogaine|C09214	355.2027137	-1	[M+HCOO]-	HSIBGVUMFOSJPD-NXWOVTFFSA-N	C20H26N2O	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC	Ibogan-type alkaloids	186.1026957
Ibogamine|C09215	279.186649	-1	[M-H]-	LRLCVRYKAFDXKU-DYIBVVGTSA-N	C19H24N2	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45	Ibogan-type alkaloids	180.6588916
Ibogamine|C09215	301.168649	-1	[M+Na-2H]-	LRLCVRYKAFDXKU-DYIBVVGTSA-N	C19H24N2	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45	Ibogan-type alkaloids	180.2955432
Ibogamine|C09215	325.192149	-1	[M+HCOO]-	LRLCVRYKAFDXKU-DYIBVVGTSA-N	C19H24N2	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45	Ibogan-type alkaloids	180.0348376
Daphnoretin|C09216	351.0510028	-1	[M-H]-	JRHMMVBOTXEHGJ-UHFFFAOYSA-N	C19H12O7	COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O	7-hydroxycoumarins	180.5732434
Daphnoretin|C09216	373.0330028	-1	[M+Na-2H]-	JRHMMVBOTXEHGJ-UHFFFAOYSA-N	C19H12O7	COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O	7-hydroxycoumarins	179.4693188
Daphnoretin|C09216	397.0565028	-1	[M+HCOO]-	JRHMMVBOTXEHGJ-UHFFFAOYSA-N	C19H12O7	COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O	7-hydroxycoumarins	178.4002301
Leurosine|C09219	807.3974298	-1	[M-H]-	LPGWZGMPDKDHEP-HLTPFJCJSA-N	C46H56N4O9	CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41	Vinca alkaloids	243.4618442
Leurosine|C09219	829.3794298	-1	[M+Na-2H]-	LPGWZGMPDKDHEP-HLTPFJCJSA-N	C46H56N4O9	CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41	Vinca alkaloids	248.5026227
Leurosine|C09219	853.4029298	-1	[M+HCOO]-	LPGWZGMPDKDHEP-HLTPFJCJSA-N	C46H56N4O9	CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41	Vinca alkaloids	254.0995339
Mahanimbine|C09220	330.1863146	-1	[M-H]-	HTNVFUBCWIYPJN-UHFFFAOYSA-N	C23H25NO	CC1=C2C(=C3C(=C1)C4=CC=CC=C4N3)C=CC(O2)(C)CCC=C(C)C	Carbazoles	185.9023407
Mahanimbine|C09220	352.1683146	-1	[M+Na-2H]-	HTNVFUBCWIYPJN-UHFFFAOYSA-N	C23H25NO	CC1=C2C(=C3C(=C1)C4=CC=CC=C4N3)C=CC(O2)(C)CCC=C(C)C	Carbazoles	185.2798429
Mahanimbine|C09220	376.1918146	-1	[M+HCOO]-	HTNVFUBCWIYPJN-UHFFFAOYSA-N	C23H25NO	CC1=C2C(=C3C(=C1)C4=CC=CC=C4N3)C=CC(O2)(C)CCC=C(C)C	Carbazoles	184.7599713
Melosatin A|C09221	352.1554084	-1	[M-H]-	YRBBTNSJJXHMPP-UHFFFAOYSA-N	C21H23NO4	COC1=C(C2=C(C(=C1)CCCCCC3=CC=CC=C3)C(=O)C(=O)N2)OC	Indolines	190.6801109
Melosatin A|C09221	374.1374084	-1	[M+Na-2H]-	YRBBTNSJJXHMPP-UHFFFAOYSA-N	C21H23NO4	COC1=C(C2=C(C(=C1)CCCCCC3=CC=CC=C3)C(=O)C(=O)N2)OC	Indolines	191.0516515
Melosatin A|C09221	398.1609084	-1	[M+HCOO]-	YRBBTNSJJXHMPP-UHFFFAOYSA-N	C21H23NO4	COC1=C(C2=C(C(=C1)CCCCCC3=CC=CC=C3)C(=O)C(=O)N2)OC	Indolines	191.6120186
Melosatin B|C09222	292.134279	-1	[M-H]-	FHHUFXFTSWTUMR-UHFFFAOYSA-N	C19H19NO2	C1=CC=C(C=C1)CCCCCC2=C3C(=CC=C2)NC(=O)C3=O	Indolines	177.9864438
Melosatin B|C09222	314.116279	-1	[M+Na-2H]-	FHHUFXFTSWTUMR-UHFFFAOYSA-N	C19H19NO2	C1=CC=C(C=C1)CCCCCC2=C3C(=CC=C2)NC(=O)C3=O	Indolines	177.8914715
Melosatin B|C09222	338.139779	-1	[M+HCOO]-	FHHUFXFTSWTUMR-UHFFFAOYSA-N	C19H19NO2	C1=CC=C(C=C1)CCCCCC2=C3C(=CC=C2)NC(=O)C3=O	Indolines	177.9303541
Mesembrenone|C09223	286.1448437	-1	[M-H]-	HDNHBCSWFYFPAN-IRXDYDNUSA-N	C17H21NO3	CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	174.5586638
Mesembrenone|C09223	308.1268437	-1	[M+Na-2H]-	HDNHBCSWFYFPAN-IRXDYDNUSA-N	C17H21NO3	CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	174.5098943
Mesembrenone|C09223	332.1503437	-1	[M+HCOO]-	HDNHBCSWFYFPAN-IRXDYDNUSA-N	C17H21NO3	CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	174.5843124
Mesembrine|C09224	288.1604938	-1	[M-H]-	DAHIQPJTGIHDGO-IRXDYDNUSA-N	C17H23NO3	CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	175.5822143
Mesembrine|C09224	310.1424938	-1	[M+Na-2H]-	DAHIQPJTGIHDGO-IRXDYDNUSA-N	C17H23NO3	CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	175.6574412
Mesembrine|C09224	334.1659938	-1	[M+HCOO]-	DAHIQPJTGIHDGO-IRXDYDNUSA-N	C17H23NO3	CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	175.8688387
Mesembrinol|C09225	290.1761439	-1	[M-H]-	KPMLOZVRLWHOBN-COXVUDFISA-N	C17H25NO3	CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	175.7670771
Mesembrinol|C09225	312.1581439	-1	[M+Na-2H]-	KPMLOZVRLWHOBN-COXVUDFISA-N	C17H25NO3	CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	175.9866718
Mesembrinol|C09225	336.1816439	-1	[M+HCOO]-	KPMLOZVRLWHOBN-COXVUDFISA-N	C17H25NO3	CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	176.357174
Mitragynine|C09226	397.2132577	-1	[M-H]-	LELBFTMXCIIKKX-QVRQZEMUSA-N	C23H30N2O4	CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC	Corynanthean-type alkaloids	202.5312237
Mitragynine|C09226	419.1952577	-1	[M+Na-2H]-	LELBFTMXCIIKKX-QVRQZEMUSA-N	C23H30N2O4	CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC	Corynanthean-type alkaloids	203.2775075
Mitragynine|C09226	443.2187577	-1	[M+HCOO]-	LELBFTMXCIIKKX-QVRQZEMUSA-N	C23H30N2O4	CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC	Corynanthean-type alkaloids	204.2510856
Mitraphylline|C09227	367.1663074	-1	[M-H]-	JMIAZDVHNCCPDM-DAFCLMLCSA-N	C21H24N2O4	C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O	Indolizidines	193.8535721
Mitraphylline|C09227	389.1483074	-1	[M+Na-2H]-	JMIAZDVHNCCPDM-DAFCLMLCSA-N	C21H24N2O4	C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O	Indolizidines	193.8891358
Mitraphylline|C09227	413.1718074	-1	[M+HCOO]-	JMIAZDVHNCCPDM-DAFCLMLCSA-N	C21H24N2O4	C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O	Indolizidines	194.0789864
Murrayanine|C09228	224.0716787	-1	[M-H]-	FWNZQNAJETXQPP-UHFFFAOYSA-N	C14H11NO2	COC1=C2C(=CC(=C1)C=O)C3=CC=CC=C3N2	Carbazoles	153.2261335
Murrayanine|C09228	246.0536787	-1	[M+Na-2H]-	FWNZQNAJETXQPP-UHFFFAOYSA-N	C14H11NO2	COC1=C2C(=CC(=C1)C=O)C3=CC=CC=C3N2	Carbazoles	152.6414358
Murrayanine|C09228	270.0771787	-1	[M+HCOO]-	FWNZQNAJETXQPP-UHFFFAOYSA-N	C14H11NO2	COC1=C2C(=CC(=C1)C=O)C3=CC=CC=C3N2	Carbazoles	152.107191
Ochrolifuanine A|C09229	437.2710474	-1	[M-H]-	BYHWAEAVIGYEBJ-QJTMEEEXSA-N	C29H34N4	CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37	Harmala alkaloids	216.608759
Ochrolifuanine A|C09229	459.2530474	-1	[M+Na-2H]-	BYHWAEAVIGYEBJ-QJTMEEEXSA-N	C29H34N4	CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37	Harmala alkaloids	217.4923359
Ochrolifuanine A|C09229	483.2765474	-1	[M+HCOO]-	BYHWAEAVIGYEBJ-QJTMEEEXSA-N	C29H34N4	CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37	Harmala alkaloids	218.6306203
Olivacine|C09230	245.1083986	-1	[M-H]-	ZIXGXMMUKPLXBB-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=CC3=C1C=CN=C3C)C4=CC=CC=C4N2	Carbazoles	164.5626563
Olivacine|C09230	267.0903986	-1	[M+Na-2H]-	ZIXGXMMUKPLXBB-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=CC3=C1C=CN=C3C)C4=CC=CC=C4N2	Carbazoles	163.6482115
Olivacine|C09230	291.1138986	-1	[M+HCOO]-	ZIXGXMMUKPLXBB-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=CC3=C1C=CN=C3C)C4=CC=CC=C4N2	Carbazoles	162.7682224
Perlolyrine|C09231	263.0825777	-1	[M-H]-	KFUCYPGCMLPUMT-UHFFFAOYSA-N	C16H12N2O2	C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO	Harmala alkaloids	165.5029993
Perlolyrine|C09231	285.0645777	-1	[M+Na-2H]-	KFUCYPGCMLPUMT-UHFFFAOYSA-N	C16H12N2O2	C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO	Harmala alkaloids	164.6255582
Perlolyrine|C09231	309.0880777	-1	[M+HCOO]-	KFUCYPGCMLPUMT-UHFFFAOYSA-N	C16H12N2O2	C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO	Harmala alkaloids	163.7946964
Physovenine|C09232	261.1244426	-1	[M-H]-	LXTKNVLLWOLCOV-JSGCOSHPSA-N	C14H18N2O3	C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C	Indoles and derivatives	166.3323962
Physovenine|C09232	283.1064426	-1	[M+Na-2H]-	LXTKNVLLWOLCOV-JSGCOSHPSA-N	C14H18N2O3	C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C	Indoles and derivatives	166.122626
Physovenine|C09232	307.1299426	-1	[M+HCOO]-	LXTKNVLLWOLCOV-JSGCOSHPSA-N	C14H18N2O3	C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C	Indoles and derivatives	166.0097517
Psychotridine|C09233	861.5085925	-1	[M-H]-	DVJSMVZSIBHXAO-UHFFFAOYSA-N	C55H62N10	CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C	Pyrroloindoles	244.0231949
Psychotridine|C09233	883.4905925	-1	[M+Na-2H]-	DVJSMVZSIBHXAO-UHFFFAOYSA-N	C55H62N10	CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C	Pyrroloindoles	249.3119377
Psychotridine|C09233	907.5140925	-1	[M+HCOO]-	DVJSMVZSIBHXAO-UHFFFAOYSA-N	C55H62N10	CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C	Pyrroloindoles	255.1730932
Quadrigemine A|C09234	689.408544	-1	[M-H]-	XRCKDTICIIHERM-UHFFFAOYSA-N	C44H50N8	CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C78CCN(C7NC9=C(C=CC=C89)C12CCN(C1NC1=CC=CC=C21)C)C	Pyrroloindoles	241.1768268
Quadrigemine A|C09234	711.390544	-1	[M+Na-2H]-	XRCKDTICIIHERM-UHFFFAOYSA-N	C44H50N8	CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C78CCN(C7NC9=C(C=CC=C89)C12CCN(C1NC1=CC=CC=C21)C)C	Pyrroloindoles	244.6531899
Quadrigemine A|C09234	735.414044	-1	[M+HCOO]-	XRCKDTICIIHERM-UHFFFAOYSA-N	C44H50N8	CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C78CCN(C7NC9=C(C=CC=C89)C12CCN(C1NC1=CC=CC=C21)C)C	Pyrroloindoles	248.595964
(-)-Quebrachamine|C09235	281.202299	-1	[M-H]-	FDNDLNFGITWTOZ-LJQANCHMSA-N	C19H26N2	CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34	Quebrachamine alkaloids	181.5577336
(-)-Quebrachamine|C09235	303.184299	-1	[M+Na-2H]-	FDNDLNFGITWTOZ-LJQANCHMSA-N	C19H26N2	CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34	Quebrachamine alkaloids	181.4216739
(-)-Quebrachamine|C09235	327.207799	-1	[M+HCOO]-	FDNDLNFGITWTOZ-LJQANCHMSA-N	C19H26N2	CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34	Quebrachamine alkaloids	181.4121095
Rhyncophylline|C09236	383.1976076	-1	[M-H]-	DAXYUDFNWXHGBE-KAXDATADSA-N	C22H28N2O4	CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O	Indolizidines	197.4326996
Rhyncophylline|C09236	405.1796076	-1	[M+Na-2H]-	DAXYUDFNWXHGBE-KAXDATADSA-N	C22H28N2O4	CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O	Indolizidines	197.9319677
Rhyncophylline|C09236	429.2031076	-1	[M+HCOO]-	DAXYUDFNWXHGBE-KAXDATADSA-N	C22H28N2O4	CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O	Indolizidines	198.6309244
Roxburghine B|C09237	491.2452265	-1	[M-H]-	SHKMVIVFLHPOSB-TVRWTGHXSA-N	C31H32N4O2	C[C@]12[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58	Corynanthean-type alkaloids	224.484013
Roxburghine B|C09237	513.2272265	-1	[M+Na-2H]-	SHKMVIVFLHPOSB-TVRWTGHXSA-N	C31H32N4O2	C[C@]12[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58	Corynanthean-type alkaloids	225.5289026
Roxburghine B|C09237	537.2507265	-1	[M+HCOO]-	SHKMVIVFLHPOSB-TVRWTGHXSA-N	C31H32N4O2	C[C@]12[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58	Corynanthean-type alkaloids	226.8436396
Rutaecarpine|C09238	286.0985621	-1	[M-H]-	ACVGWSKVRYFWRP-UHFFFAOYSA-N	C18H13N3O	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4	Beta carbolines	172.7683213
Rutaecarpine|C09238	308.0805621	-1	[M+Na-2H]-	ACVGWSKVRYFWRP-UHFFFAOYSA-N	C18H13N3O	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4	Beta carbolines	171.4199913
Rutaecarpine|C09238	332.1040621	-1	[M+HCOO]-	ACVGWSKVRYFWRP-UHFFFAOYSA-N	C18H13N3O	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4	Beta carbolines	170.0704768
Sarpagine|C09239	309.1608281	-1	[M-H]-	VTVQHYQGTTVKDE-BZDYDHNVSA-N	C19H22N2O2	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO	Macroline alkaloids	184.3099025
Sarpagine|C09239	331.1428281	-1	[M+Na-2H]-	VTVQHYQGTTVKDE-BZDYDHNVSA-N	C19H22N2O2	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO	Macroline alkaloids	183.943995
Sarpagine|C09239	355.1663281	-1	[M+HCOO]-	VTVQHYQGTTVKDE-BZDYDHNVSA-N	C19H22N2O2	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO	Macroline alkaloids	183.6885715
Sempervirine|C09240	271.1240486	-1	[M-H]-	UQVUEULZDJRMJR-UHFFFAOYSA-N	C19H16N2	C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1	Beta carbolines	176.0938718
Sempervirine|C09240	293.1060486	-1	[M+Na-2H]-	UQVUEULZDJRMJR-UHFFFAOYSA-N	C19H16N2	C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1	Beta carbolines	175.2024296
Sempervirine|C09240	317.1295486	-1	[M+HCOO]-	UQVUEULZDJRMJR-UHFFFAOYSA-N	C19H16N2	C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1	Beta carbolines	174.3622671
Tabernamine|C09242	615.3704272	-1	[M-H]-	MTARGWPMLJBYNG-OHLRIDSASA-N	C40H48N4O2	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC	Ibogan-type alkaloids	235.0591217
Tabernamine|C09242	637.3524272	-1	[M+Na-2H]-	MTARGWPMLJBYNG-OHLRIDSASA-N	C40H48N4O2	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC	Ibogan-type alkaloids	238.3515628
Tabernamine|C09242	661.3759272	-1	[M+HCOO]-	MTARGWPMLJBYNG-OHLRIDSASA-N	C40H48N4O2	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC	Ibogan-type alkaloids	242.1020398
Tetrahydroharmine|C09243	215.1189633	-1	[M-H]-	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	C13H16N2O	C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC	Harmala alkaloids	155.7178756
Tetrahydroharmine|C09243	237.1009633	-1	[M+Na-2H]-	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	C13H16N2O	C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC	Harmala alkaloids	155.627462
Tetrahydroharmine|C09243	261.1244633	-1	[M+HCOO]-	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	C13H16N2O	C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC	Harmala alkaloids	155.634452
Tabersonine|C09244	335.1764782	-1	[M-H]-	FNGGIPWAZSFKCN-ACRUOGEOSA-N	C21H24N2O2	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC	Plumeran-type alkaloids	189.9323791
Tabersonine|C09244	357.1584782	-1	[M+Na-2H]-	FNGGIPWAZSFKCN-ACRUOGEOSA-N	C21H24N2O2	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC	Plumeran-type alkaloids	189.6054997
Tabersonine|C09244	381.1819782	-1	[M+HCOO]-	FNGGIPWAZSFKCN-ACRUOGEOSA-N	C21H24N2O2	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC	Plumeran-type alkaloids	189.3908846
Thienodolin|C09245	248.9894616	-1	[M-H]-	LREDECYEGMWOAR-UHFFFAOYSA-N	C11H7ClN2OS	C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N	Indoles	150.8693222
Thienodolin|C09245	270.9714616	-1	[M+Na-2H]-	LREDECYEGMWOAR-UHFFFAOYSA-N	C11H7ClN2OS	C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N	Indoles	150.4288392
Thienodolin|C09245	294.9949616	-1	[M+HCOO]-	LREDECYEGMWOAR-UHFFFAOYSA-N	C11H7ClN2OS	C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N	Indoles	150.0525503
C-Toxiferine I|C09246	613.3547771	-1	[M-H]-	IIYHWTVUYIYKKG-QQRSFBQTSA-N	C40H46N4O2	C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\CO)/C1)CC2	Strychnos alkaloids	225.9251664
C-Toxiferine I|C09246	635.3367771	-1	[M+Na-2H]-	IIYHWTVUYIYKKG-QQRSFBQTSA-N	C40H46N4O2	C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\CO)/C1)CC2	Strychnos alkaloids	226.9258461
C-Toxiferine I|C09246	659.3602771	-1	[M+HCOO]-	IIYHWTVUYIYKKG-QQRSFBQTSA-N	C40H46N4O2	C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\CO)/C1)CC2	Strychnos alkaloids	228.048334
Trichotomine|C09247	531.1309845	-1	[M-H]-	LOHPAPKRMNSIDN-GKIAHDCUSA-N	C30H20N4O6	C1[C@H](N2C(=C/C(=C\3/C=C4C5=C(C[C@H](N4C3=O)C(=O)O)C6=CC=CC=C6N5)/C2=O)C7=C1C8=CC=CC=C8N7)C(=O)O	Beta carbolines	230.3207688
Trichotomine|C09247	553.1129845	-1	[M+Na-2H]-	LOHPAPKRMNSIDN-GKIAHDCUSA-N	C30H20N4O6	C1[C@H](N2C(=C/C(=C\3/C=C4C5=C(C[C@H](N4C3=O)C(=O)O)C6=CC=CC=C6N5)/C2=O)C7=C1C8=CC=CC=C8N7)C(=O)O	Beta carbolines	231.4999968
Trichotomine|C09247	577.1364845	-1	[M+HCOO]-	LOHPAPKRMNSIDN-GKIAHDCUSA-N	C30H20N4O6	C1[C@H](N2C(=C/C(=C\3/C=C4C5=C(C[C@H](N4C3=O)C(=O)O)C6=CC=CC=C6N5)/C2=O)C7=C1C8=CC=CC=C8N7)C(=O)O	Beta carbolines	232.9549566
Tubulosine|C09248	474.2761923	-1	[M-H]-	JRVWIILYWSBUMC-PRUVNFMMSA-N	C29H37N3O3	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC	Harmala alkaloids	218.0157819
Tubulosine|C09248	496.2581923	-1	[M+Na-2H]-	JRVWIILYWSBUMC-PRUVNFMMSA-N	C29H37N3O3	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC	Harmala alkaloids	219.6022016
Tubulosine|C09248	520.2816923	-1	[M+HCOO]-	JRVWIILYWSBUMC-PRUVNFMMSA-N	C29H37N3O3	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC	Harmala alkaloids	221.5050738
Usambarensine|C09249	431.2240971	-1	[M-H]-	VUMZOPMHFVDIMF-NLLHOBBWSA-N	C29H28N4	C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37	Harmala alkaloids	211.434352
Usambarensine|C09249	453.2060971	-1	[M+Na-2H]-	VUMZOPMHFVDIMF-NLLHOBBWSA-N	C29H28N4	C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37	Harmala alkaloids	211.5468074
Usambarensine|C09249	477.2295971	-1	[M+HCOO]-	VUMZOPMHFVDIMF-NLLHOBBWSA-N	C29H28N4	C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37	Harmala alkaloids	211.8451226
Usambarine|C09250	449.2710474	-1	[M-H]-	JICXOAIUPFUZPK-DXBSEXLMSA-N	C30H34N4	CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27	Harmala alkaloids	217.4743011
Usambarine|C09250	471.2530474	-1	[M+Na-2H]-	JICXOAIUPFUZPK-DXBSEXLMSA-N	C30H34N4	CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27	Harmala alkaloids	218.1513287
Usambarine|C09250	495.2765474	-1	[M+HCOO]-	JICXOAIUPFUZPK-DXBSEXLMSA-N	C30H34N4	CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27	Harmala alkaloids	219.0670376
Vincamine|C09251	353.1870429	-1	[M-H]-	RXPRRQLKFXBCSJ-GIVPXCGWSA-N	C21H26N2O3	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O	Eburnan-type alkaloids	194.0112232
Vincamine|C09251	375.1690429	-1	[M+Na-2H]-	RXPRRQLKFXBCSJ-GIVPXCGWSA-N	C21H26N2O3	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O	Eburnan-type alkaloids	193.9192959
Vincamine|C09251	399.1925429	-1	[M+HCOO]-	RXPRRQLKFXBCSJ-GIVPXCGWSA-N	C21H26N2O3	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O	Eburnan-type alkaloids	193.9663744
Voacamine|C09252	703.3864712	-1	[M-H]-	VCMIRXRRQJNZJT-XRMSBCOFSA-N	C43H52N4O5	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC	Ibogan-type alkaloids	246.3564175
Voacamine|C09252	725.3684712	-1	[M+Na-2H]-	VCMIRXRRQJNZJT-XRMSBCOFSA-N	C43H52N4O5	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC	Ibogan-type alkaloids	250.6230459
Voacamine|C09252	749.3919712	-1	[M+HCOO]-	VCMIRXRRQJNZJT-XRMSBCOFSA-N	C43H52N4O5	CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC	Ibogan-type alkaloids	255.4136615
Vobasine|C09253	351.1713928	-1	[M-H]-	TYPMTMPLTVSOBU-BGUKETDVSA-N	C21H24N2O3	C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@@H]1C2C(=O)OC)NC4=CC=CC=C34)C	Vobasan alkaloids	193.3628728
Vobasine|C09253	373.1533928	-1	[M+Na-2H]-	TYPMTMPLTVSOBU-BGUKETDVSA-N	C21H24N2O3	C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@@H]1C2C(=O)OC)NC4=CC=CC=C34)C	Vobasan alkaloids	193.3517822
Vobasine|C09253	397.1768928	-1	[M+HCOO]-	TYPMTMPLTVSOBU-BGUKETDVSA-N	C21H24N2O3	C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@@H]1C2C(=O)OC)NC4=CC=CC=C34)C	Vobasan alkaloids	193.4898795
Vobtusine|C09254	717.3657357	-1	[M-H]-	HNAWUCZREFEKSY-AYMSGDPDSA-N	C43H50N4O6	COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3[C@]6(CCO[C@H]6CC5)C[C@@H]7[C@@]4(N2C[C@]8(C7)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC)O	NA	228.9350728
Vobtusine|C09254	739.3477357	-1	[M+Na-2H]-	HNAWUCZREFEKSY-AYMSGDPDSA-N	C43H50N4O6	COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3[C@]6(CCO[C@H]6CC5)C[C@@H]7[C@@]4(N2C[C@]8(C7)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC)O	NA	232.8163715
Vobtusine|C09254	763.3712357	-1	[M+HCOO]-	HNAWUCZREFEKSY-AYMSGDPDSA-N	C43H50N4O6	COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3[C@]6(CCO[C@H]6CC5)C[C@@H]7[C@@]4(N2C[C@]8(C7)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC)O	NA	237.182661
Vomicine|C09255	379.1663074	-1	[M-H]-	ZMTYENXGROJCEA-LNKPQSDASA-N	C22H24N2O4	CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1	Carbazoles	197.306056
Vomicine|C09255	401.1483074	-1	[M+Na-2H]-	ZMTYENXGROJCEA-LNKPQSDASA-N	C22H24N2O4	CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1	Carbazoles	197.1012149
Vomicine|C09255	425.1718074	-1	[M+HCOO]-	ZMTYENXGROJCEA-LNKPQSDASA-N	C22H24N2O4	CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1	Carbazoles	197.0275346
Yohimbine|C09256	353.1870429	-1	[M-H]-	BLGXFZZNTVWLAY-SCYLSFHTSA-N	C21H26N2O3	COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O	Yohimbine alkaloids	192.9735421
Yohimbine|C09256	375.1690429	-1	[M+Na-2H]-	BLGXFZZNTVWLAY-SCYLSFHTSA-N	C21H26N2O3	COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O	Yohimbine alkaloids	193.0134747
Yohimbine|C09256	399.1925429	-1	[M+HCOO]-	BLGXFZZNTVWLAY-SCYLSFHTSA-N	C21H26N2O3	COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O	Yohimbine alkaloids	193.2094876
Decuroside III|C09257	569.187556	-1	[M-H]-	FBXYOMVTZDVTHK-LDVHROGYSA-N	C26H34O14	CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Psoralens	220.589306
Decuroside III|C09257	591.169556	-1	[M+Na-2H]-	FBXYOMVTZDVTHK-LDVHROGYSA-N	C26H34O14	CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Psoralens	222.6858327
Decuroside III|C09257	615.193056	-1	[M+HCOO]-	FBXYOMVTZDVTHK-LDVHROGYSA-N	C26H34O14	CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Psoralens	225.1304567
Decursin|C09258	327.1237739	-1	[M-H]-	CUKSFECWKQBVED-INIZCTEOSA-N	C19H20O5	CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C	Linear pyranocoumarins	183.4811897
Decursin|C09258	349.1057739	-1	[M+Na-2H]-	CUKSFECWKQBVED-INIZCTEOSA-N	C19H20O5	CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C	Linear pyranocoumarins	183.1827062
Decursin|C09258	373.1292739	-1	[M+HCOO]-	CUKSFECWKQBVED-INIZCTEOSA-N	C19H20O5	CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C	Linear pyranocoumarins	182.9996035
Decursinol|C09259	245.081909	-1	[M-H]-	BGXFQDFSVDZUIW-LBPRGKRZSA-N	C14H14O4	CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C	Linear pyranocoumarins	160.3651915
Decursinol|C09259	267.063909	-1	[M+Na-2H]-	BGXFQDFSVDZUIW-LBPRGKRZSA-N	C14H14O4	CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C	Linear pyranocoumarins	160.0285062
Decursinol|C09259	291.087409	-1	[M+HCOO]-	BGXFQDFSVDZUIW-LBPRGKRZSA-N	C14H14O4	CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C	Linear pyranocoumarins	159.7778666
Dihydrosamidin|C09260	387.1449033	-1	[M-H]-	ALKTVPFKDYZFGA-WOJBJXKFSA-N	C21H24O7	CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	Angular pyranocoumarins	197.1998874
Dihydrosamidin|C09260	409.1269033	-1	[M+Na-2H]-	ALKTVPFKDYZFGA-WOJBJXKFSA-N	C21H24O7	CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	Angular pyranocoumarins	197.4645211
Dihydrosamidin|C09260	433.1504033	-1	[M+HCOO]-	ALKTVPFKDYZFGA-WOJBJXKFSA-N	C21H24O7	CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	Angular pyranocoumarins	197.9036214
Disenecionyl cis-khellactone|C09261	425.1605534	-1	[M-H]-	UHWIZIJICYWABA-DHIUTWEWSA-N	C24H26O7	CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C	Angular pyranocoumarins	206.3068233
Disenecionyl cis-khellactone|C09261	447.1425534	-1	[M+Na-2H]-	UHWIZIJICYWABA-DHIUTWEWSA-N	C24H26O7	CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C	Angular pyranocoumarins	206.318635
Disenecionyl cis-khellactone|C09261	471.1660534	-1	[M+HCOO]-	UHWIZIJICYWABA-DHIUTWEWSA-N	C24H26O7	CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C	Angular pyranocoumarins	206.4895166
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin|C09262	401.1241678	-1	[M-H]-	JATBXVRRSYYPIL-SKGLXBPESA-N	C21H22O8	CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C	Angular pyranocoumarins	198.9748659
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin|C09262	423.1061678	-1	[M+Na-2H]-	JATBXVRRSYYPIL-SKGLXBPESA-N	C21H22O8	CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C	Angular pyranocoumarins	199.1477181
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin|C09262	447.1296678	-1	[M+HCOO]-	JATBXVRRSYYPIL-SKGLXBPESA-N	C21H22O8	CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C	Angular pyranocoumarins	199.4873382
Esculetin|C09263	177.0193087	-1	[M-H]-	ILEDWLMCKZNDJK-UHFFFAOYSA-N	C9H6O4	C1=CC(=O)OC2=CC(=C(C=C21)O)O	6,7-dihydroxycoumarins	133.7248242
Esculetin|C09263	199.0013087	-1	[M+Na-2H]-	ILEDWLMCKZNDJK-UHFFFAOYSA-N	C9H6O4	C1=CC(=O)OC2=CC(=C(C=C21)O)O	6,7-dihydroxycoumarins	133.9704038
Esculetin|C09263	223.0248087	-1	[M+HCOO]-	ILEDWLMCKZNDJK-UHFFFAOYSA-N	C9H6O4	C1=CC(=O)OC2=CC(=C(C=C21)O)O	6,7-dihydroxycoumarins	134.3197635
Esculin|C09264	339.0721322	-1	[M-H]-	XHCADAYNFIFUHF-TVKJYDDYSA-N	C15H16O9	C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Coumarin glycosides	174.8050887
Esculin|C09264	361.0541322	-1	[M+Na-2H]-	XHCADAYNFIFUHF-TVKJYDDYSA-N	C15H16O9	C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Coumarin glycosides	174.5206082
Esculin|C09264	385.0776322	-1	[M+HCOO]-	XHCADAYNFIFUHF-TVKJYDDYSA-N	C15H16O9	C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	Coumarin glycosides	174.341707
Fraxetin|C09265	207.0298734	-1	[M-H]-	HAVWRBANWNTOJX-UHFFFAOYSA-N	C10H8O5	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	142.9250475
Fraxetin|C09265	229.0118734	-1	[M+Na-2H]-	HAVWRBANWNTOJX-UHFFFAOYSA-N	C10H8O5	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	142.935701
Fraxetin|C09265	253.0353734	-1	[M+HCOO]-	HAVWRBANWNTOJX-UHFFFAOYSA-N	C10H8O5	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	143.0394517
Fraxin|C09266	369.0826969	-1	[M-H]-	CRSFLLTWRCYNNX-YJDQBUFVSA-N	C16H18O10	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O	Coumarin glycosides	180.8432736
Fraxin|C09266	391.0646969	-1	[M+Na-2H]-	CRSFLLTWRCYNNX-YJDQBUFVSA-N	C16H18O10	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O	Coumarin glycosides	180.6918446
Fraxin|C09266	415.0881969	-1	[M+HCOO]-	CRSFLLTWRCYNNX-YJDQBUFVSA-N	C16H18O10	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O	Coumarin glycosides	180.6619674
Heliettin|C09267	313.1445094	-1	[M-H]-	JCDLLLXYAICSQV-UHFFFAOYSA-N	C19H22O4	CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O	Psoralens	182.3161681
Heliettin|C09267	335.1265094	-1	[M+Na-2H]-	JCDLLLXYAICSQV-UHFFFAOYSA-N	C19H22O4	CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O	Psoralens	182.2131866
Heliettin|C09267	359.1500094	-1	[M+HCOO]-	JCDLLLXYAICSQV-UHFFFAOYSA-N	C19H22O4	CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O	Psoralens	182.2445978
Herniarin|C09268	175.0400442	-1	[M-H]-	LIIALPBMIOVAHH-UHFFFAOYSA-N	C10H8O3	COC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	135.6498884
Herniarin|C09268	197.0220442	-1	[M+Na-2H]-	LIIALPBMIOVAHH-UHFFFAOYSA-N	C10H8O3	COC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	135.9467569
Herniarin|C09268	221.0455442	-1	[M+HCOO]-	LIIALPBMIOVAHH-UHFFFAOYSA-N	C10H8O3	COC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	136.3540128
Imperatorin|C09269	269.081909	-1	[M-H]-	OLOOJGVNMBJLLR-UHFFFAOYSA-N	C16H14O4	CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C	Psoralens	164.9719804
Imperatorin|C09269	291.063909	-1	[M+Na-2H]-	OLOOJGVNMBJLLR-UHFFFAOYSA-N	C16H14O4	CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C	Psoralens	164.1768586
Imperatorin|C09269	315.087409	-1	[M+HCOO]-	OLOOJGVNMBJLLR-UHFFFAOYSA-N	C16H14O4	CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C	Psoralens	163.4267958
Isosamidin|C09270	385.1292532	-1	[M-H]-	VPDWBGHNQKUFNN-WOJBJXKFSA-N	C21H22O7	CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C	Angular pyranocoumarins	196.3506159
Isosamidin|C09270	407.1112532	-1	[M+Na-2H]-	VPDWBGHNQKUFNN-WOJBJXKFSA-N	C21H22O7	CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C	Angular pyranocoumarins	196.286629
Isosamidin|C09270	431.1347532	-1	[M+HCOO]-	VPDWBGHNQKUFNN-WOJBJXKFSA-N	C21H22O7	CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C	Angular pyranocoumarins	196.3658029
Leptodactylone|C09271	221.0455235	-1	[M-H]-	TUFLVKBJDSZLAW-UHFFFAOYSA-N	C11H10O5	COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC	Hydroxycoumarins	147.2166574
Leptodactylone|C09271	243.0275235	-1	[M+Na-2H]-	TUFLVKBJDSZLAW-UHFFFAOYSA-N	C11H10O5	COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC	Hydroxycoumarins	147.1752212
Leptodactylone|C09271	267.0510235	-1	[M+HCOO]-	TUFLVKBJDSZLAW-UHFFFAOYSA-N	C11H10O5	COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC	Hydroxycoumarins	147.2263406
Libanorin|C09272	327.1237739	-1	[M-H]-	YCXXSERNLQPDHF-HNNXBMFYSA-N	C19H20O5	CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular furanocoumarins	183.2932058
Libanorin|C09272	349.1057739	-1	[M+Na-2H]-	YCXXSERNLQPDHF-HNNXBMFYSA-N	C19H20O5	CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular furanocoumarins	182.9355676
Libanorin|C09272	373.1292739	-1	[M+HCOO]-	YCXXSERNLQPDHF-HNNXBMFYSA-N	C19H20O5	CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular furanocoumarins	182.6869499
Luvangetin|C09273	257.081909	-1	[M-H]-	XYPWCJWXFYYGPA-UHFFFAOYSA-N	C15H14O4	CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C	Linear pyranocoumarins	162.6223916
Luvangetin|C09273	279.063909	-1	[M+Na-2H]-	XYPWCJWXFYYGPA-UHFFFAOYSA-N	C15H14O4	CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C	Linear pyranocoumarins	162.1251475
Luvangetin|C09273	303.087409	-1	[M+HCOO]-	XYPWCJWXFYYGPA-UHFFFAOYSA-N	C15H14O4	CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C	Linear pyranocoumarins	161.7011808
Tabernanthine|C09274	309.1972137	-1	[M-H]-	UCIDWKVIQZIKEK-NXWOVTFFSA-N	C20H26N2O	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC	Ibogan-type alkaloids	186.1792858
Tabernanthine|C09274	331.1792137	-1	[M+Na-2H]-	UCIDWKVIQZIKEK-NXWOVTFFSA-N	C20H26N2O	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC	Ibogan-type alkaloids	186.0734845
Tabernanthine|C09274	355.2027137	-1	[M+HCOO]-	UCIDWKVIQZIKEK-NXWOVTFFSA-N	C20H26N2O	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC	Ibogan-type alkaloids	186.1026957
Mammeisin|C09275	405.1707241	-1	[M-H]-	JIFOADIANOIMSK-UHFFFAOYSA-N	C25H26O5	CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O	Prenylated neoflavonoids	202.4442046
Mammeisin|C09275	427.1527241	-1	[M+Na-2H]-	JIFOADIANOIMSK-UHFFFAOYSA-N	C25H26O5	CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O	Prenylated neoflavonoids	202.3829145
Mammeisin|C09275	451.1762241	-1	[M+HCOO]-	JIFOADIANOIMSK-UHFFFAOYSA-N	C25H26O5	CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O	Prenylated neoflavonoids	202.4765429
Marmesin|C09276	245.081909	-1	[M-H]-	FWYSBEAFFPBAQU-LBPRGKRZSA-N	C14H14O4	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	Psoralens	160.3574898
Marmesin|C09276	267.063909	-1	[M+Na-2H]-	FWYSBEAFFPBAQU-LBPRGKRZSA-N	C14H14O4	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	Psoralens	160.0211244
Marmesin|C09276	291.087409	-1	[M+HCOO]-	FWYSBEAFFPBAQU-LBPRGKRZSA-N	C14H14O4	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	Psoralens	159.7708336
Micromelin|C09277	287.0560882	-1	[M-H]-	VIORQNDMAWQQCV-YDHLFZDLSA-N	C15H12O6	C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC	Coumarins and derivatives	169.3771927
Micromelin|C09277	309.0380882	-1	[M+Na-2H]-	VIORQNDMAWQQCV-YDHLFZDLSA-N	C15H12O6	C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC	Coumarins and derivatives	168.7097973
Micromelin|C09277	333.0615882	-1	[M+HCOO]-	VIORQNDMAWQQCV-YDHLFZDLSA-N	C15H12O6	C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC	Coumarins and derivatives	168.108014
Nodakenin|C09279	407.1347325	-1	[M-H]-	HXCGUCZXPFBNRD-DNLMCPORSA-N	C20H24O9	CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Psoralens	194.936985
Nodakenin|C09279	429.1167325	-1	[M+Na-2H]-	HXCGUCZXPFBNRD-DNLMCPORSA-N	C20H24O9	CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Psoralens	195.3577237
Nodakenin|C09279	453.1402325	-1	[M+HCOO]-	HXCGUCZXPFBNRD-DNLMCPORSA-N	C20H24O9	CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Psoralens	195.971046
Osthol|C09280	243.1026445	-1	[M-H]-	MBRLOUHOWLUMFF-UHFFFAOYSA-N	C15H16O3	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C	Coumarins and derivatives	158.2950187
Osthol|C09280	265.0846445	-1	[M+Na-2H]-	MBRLOUHOWLUMFF-UHFFFAOYSA-N	C15H16O3	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C	Coumarins and derivatives	158.0117423
Osthol|C09280	289.1081445	-1	[M+HCOO]-	MBRLOUHOWLUMFF-UHFFFAOYSA-N	C15H16O3	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C	Coumarins and derivatives	157.8185662
Ostruthin|C09281	297.1495947	-1	[M-H]-	INBMTJJPUABOQJ-VGOFMYFVSA-N	C19H22O3	CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C	Terpene lactones	174.760066
Ostruthin|C09281	319.1315947	-1	[M+Na-2H]-	INBMTJJPUABOQJ-VGOFMYFVSA-N	C19H22O3	CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C	Terpene lactones	174.5881497
Ostruthin|C09281	343.1550947	-1	[M+HCOO]-	INBMTJJPUABOQJ-VGOFMYFVSA-N	C19H22O3	CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C	Terpene lactones	174.5486451
Oxypeucedanin|C09282	285.0768237	-1	[M-H]-	QTAGQHZOLRFCBU-ZDUSSCGKSA-N	C16H14O5	CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C	Psoralens	170.540618
Oxypeucedanin|C09282	307.0588237	-1	[M+Na-2H]-	QTAGQHZOLRFCBU-ZDUSSCGKSA-N	C16H14O5	CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C	Psoralens	169.7604557
Oxypeucedanin|C09282	331.0823237	-1	[M+HCOO]-	QTAGQHZOLRFCBU-ZDUSSCGKSA-N	C16H14O5	CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C	Psoralens	169.0319826
Peucedanin|C09283	257.081909	-1	[M-H]-	YQBNJPACAUPNLV-UHFFFAOYSA-N	C15H14O4	CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC	Psoralens	163.3473421
Peucedanin|C09283	279.063909	-1	[M+Na-2H]-	YQBNJPACAUPNLV-UHFFFAOYSA-N	C15H14O4	CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC	Psoralens	162.8597137
Peucedanin|C09283	303.087409	-1	[M+HCOO]-	YQBNJPACAUPNLV-UHFFFAOYSA-N	C15H14O4	CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC	Psoralens	162.447525
Peucenidin|C09284	385.1292532	-1	[M-H]-	YTLKDGZSNPIHNO-UXHICEINSA-N	C21H22O7	CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C	Angular furanocoumarins	195.9959072
Peucenidin|C09284	407.1112532	-1	[M+Na-2H]-	YTLKDGZSNPIHNO-UXHICEINSA-N	C21H22O7	CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C	Angular furanocoumarins	195.9973977
Peucenidin|C09284	431.1347532	-1	[M+HCOO]-	YTLKDGZSNPIHNO-UXHICEINSA-N	C21H22O7	CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C	Angular furanocoumarins	196.1499003
Pimpinellin|C09285	245.0455235	-1	[M-H]-	BQPRWZCEKZLBHL-UHFFFAOYSA-N	C13H10O5	COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC	Angular furanocoumarins	155.7632488
Pimpinellin|C09285	267.0275235	-1	[M+Na-2H]-	BQPRWZCEKZLBHL-UHFFFAOYSA-N	C13H10O5	COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC	Angular furanocoumarins	155.2118665
Pimpinellin|C09285	291.0510235	-1	[M+HCOO]-	BQPRWZCEKZLBHL-UHFFFAOYSA-N	C13H10O5	COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC	Angular furanocoumarins	154.7176948
Absinthin|C09286	495.2751893	-1	[M-H]-	PZHWYURJZAPXAN-ILOFNVQHSA-N	C30H40O6	C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O	Sesterterpenoids	216.520776
Absinthin|C09286	517.2571893	-1	[M+Na-2H]-	PZHWYURJZAPXAN-ILOFNVQHSA-N	C30H40O6	C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O	Sesterterpenoids	218.0784401
Absinthin|C09286	541.2806893	-1	[M+HCOO]-	PZHWYURJZAPXAN-ILOFNVQHSA-N	C30H40O6	C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O	Sesterterpenoids	219.9417774
Achillin|C09287	245.1182946	-1	[M-H]-	BJPSSVHNEGMBDQ-OAACRXHESA-N	C15H18O3	C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C	Gamma butyrolactones	162.9921566
Achillin|C09287	267.1002946	-1	[M+Na-2H]-	BJPSSVHNEGMBDQ-OAACRXHESA-N	C15H18O3	C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C	Gamma butyrolactones	162.8631029
Achillin|C09287	291.1237946	-1	[M+HCOO]-	BJPSSVHNEGMBDQ-OAACRXHESA-N	C15H18O3	C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C	Gamma butyrolactones	162.8330245
Acroptilin|C09288	397.1059309	-1	[M-H]-	RFRUYYQMUJRBAN-LKUPFZQBSA-N	C19H23ClO7	C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O	Guaianolides and derivatives	188.9085547
Acroptilin|C09288	419.0879309	-1	[M+Na-2H]-	RFRUYYQMUJRBAN-LKUPFZQBSA-N	C19H23ClO7	C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O	Guaianolides and derivatives	189.0921089
Acroptilin|C09288	443.1114309	-1	[M+HCOO]-	RFRUYYQMUJRBAN-LKUPFZQBSA-N	C19H23ClO7	C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O	Guaianolides and derivatives	189.4349441
Alantolactone|C09289	231.13903	-1	[M-H]-	PXOYOCNNSUAQNS-AGNJHWRGSA-N	C15H20O2	C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C	Eudesmanolides, secoeudesmanolides, and derivatives	161.7660384
Alantolactone|C09289	253.12103	-1	[M+Na-2H]-	PXOYOCNNSUAQNS-AGNJHWRGSA-N	C15H20O2	C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C	Eudesmanolides, secoeudesmanolides, and derivatives	161.784068
Alantolactone|C09289	277.14453	-1	[M+HCOO]-	PXOYOCNNSUAQNS-AGNJHWRGSA-N	C15H20O2	C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C	Eudesmanolides, secoeudesmanolides, and derivatives	161.9151723
Alatolide|C09290	349.1656388	-1	[M-H]-	IAKJNLGPQQXWAV-YINPGZOOSA-N	C19H26O6	CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO	Germacranolides and derivatives	184.4383159
Alatolide|C09290	371.1476388	-1	[M+Na-2H]-	IAKJNLGPQQXWAV-YINPGZOOSA-N	C19H26O6	CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO	Germacranolides and derivatives	184.8597185
Alatolide|C09290	395.1711388	-1	[M+HCOO]-	IAKJNLGPQQXWAV-YINPGZOOSA-N	C19H26O6	CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO	Germacranolides and derivatives	185.4593411
Amaralin|C09291	263.1288593	-1	[M-H]-	XPNBRTWIMIGGMT-MIPSWGQUSA-N	C15H20O4	C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)C(=C)C(=O)O2	Terpene lactones	167.1611664
Amaralin|C09291	285.1108593	-1	[M+Na-2H]-	XPNBRTWIMIGGMT-MIPSWGQUSA-N	C15H20O4	C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)C(=C)C(=O)O2	Terpene lactones	166.8834002
Amaralin|C09291	309.1343593	-1	[M+HCOO]-	XPNBRTWIMIGGMT-MIPSWGQUSA-N	C15H20O4	C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)C(=C)C(=O)O2	Terpene lactones	166.6977061
Ambrosin|C09292	245.1182946	-1	[M-H]-	IFXGCKRDLITNAU-JHSUYXJUSA-N	C15H18O3	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	162.2948822
Ambrosin|C09292	267.1002946	-1	[M+Na-2H]-	IFXGCKRDLITNAU-JHSUYXJUSA-N	C15H18O3	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	162.1610001
Ambrosin|C09292	291.1237946	-1	[M+HCOO]-	IFXGCKRDLITNAU-JHSUYXJUSA-N	C15H18O3	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	162.1254586
Angustibalin|C09293	303.1237739	-1	[M-H]-	DCNRYQODUSSOKC-HKHYKUHTSA-N	C17H20O5	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2	Sesquiterpene lactones	174.564422
Angustibalin|C09293	325.1057739	-1	[M+Na-2H]-	DCNRYQODUSSOKC-HKHYKUHTSA-N	C17H20O5	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2	Sesquiterpene lactones	174.4215432
Angustibalin|C09293	349.1292739	-1	[M+HCOO]-	DCNRYQODUSSOKC-HKHYKUHTSA-N	C17H20O5	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2	Sesquiterpene lactones	174.3894754
Anisatin|C09294	327.1085178	-1	[M-H]-	GEVWHIDSUOMVRI-UMRKJVLKSA-N	C15H20O8	C[C@@H]1C[C@H]([C@]2([C@@]13C[C@@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O	Terpene lactones	176.7003436
Anisatin|C09294	349.0905178	-1	[M+Na-2H]-	GEVWHIDSUOMVRI-UMRKJVLKSA-N	C15H20O8	C[C@@H]1C[C@H]([C@]2([C@@]13C[C@@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O	Terpene lactones	176.142454
Anisatin|C09294	373.1140178	-1	[M+HCOO]-	GEVWHIDSUOMVRI-UMRKJVLKSA-N	C15H20O8	C[C@@H]1C[C@H]([C@]2([C@@]13C[C@@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O	Terpene lactones	175.6611326
Arbusculin A|C09295	249.1495947	-1	[M-H]-	BVRDNJZFYKHRJQ-CWFCOSEVSA-N	C15H22O3	C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O	Eudesmanolides, secoeudesmanolides, and derivatives	165.2918245
Arbusculin A|C09295	271.1315947	-1	[M+Na-2H]-	BVRDNJZFYKHRJQ-CWFCOSEVSA-N	C15H22O3	C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O	Eudesmanolides, secoeudesmanolides, and derivatives	165.364782
Arbusculin A|C09295	295.1550947	-1	[M+HCOO]-	BVRDNJZFYKHRJQ-CWFCOSEVSA-N	C15H22O3	C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O	Eudesmanolides, secoeudesmanolides, and derivatives	165.560799
Archangelolide|C09296	547.2548478	-1	[M-H]-	VIFTUZUHQDHAIL-RDSILWCTSA-N	C29H40O10	CCC(C)C(=O)O[C@H]1C[C@]([C@H]2[C@@H](C=C([C@H]2[C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)C)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C	Guaianolides and derivatives	223.882241
Archangelolide|C09296	569.2368478	-1	[M+Na-2H]-	VIFTUZUHQDHAIL-RDSILWCTSA-N	C29H40O10	CCC(C)C(=O)O[C@H]1C[C@]([C@H]2[C@@H](C=C([C@H]2[C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)C)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C	Guaianolides and derivatives	226.184786
Archangelolide|C09296	593.2603478	-1	[M+HCOO]-	VIFTUZUHQDHAIL-RDSILWCTSA-N	C29H40O10	CCC(C)C(=O)O[C@H]1C[C@]([C@H]2[C@@H](C=C([C@H]2[C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)C)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C	Guaianolides and derivatives	228.8469807
Arctiopicrin|C09297	349.1656388	-1	[M-H]-	VOOFFTMORIBISQ-UMRVURNHSA-N	C19H26O6	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(C)CO)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	184.5511889
Arctiopicrin|C09297	371.1476388	-1	[M+Na-2H]-	VOOFFTMORIBISQ-UMRVURNHSA-N	C19H26O6	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(C)CO)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	185.0010308
Arctiopicrin|C09297	395.1711388	-1	[M+HCOO]-	VOOFFTMORIBISQ-UMRVURNHSA-N	C19H26O6	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(C)CO)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	185.6327305
Arctolide|C09298	319.1186885	-1	[M-H]-	XRCCPOSHMKZPFI-IHFPKREYSA-N	C17H20O6	CC(=O)O[C@H]1C[C@H]2[C@@]3(C[C@H]4[C@H](C[C@]2(C1=C)O)C(=C)C(=O)O4)CO3	Guaianolides and derivatives	177.2142248
Arctolide|C09298	341.1006885	-1	[M+Na-2H]-	XRCCPOSHMKZPFI-IHFPKREYSA-N	C17H20O6	CC(=O)O[C@H]1C[C@H]2[C@@]3(C[C@H]4[C@H](C[C@]2(C1=C)O)C(=C)C(=O)O4)CO3	Guaianolides and derivatives	176.9293908
Arctolide|C09298	365.1241885	-1	[M+HCOO]-	XRCCPOSHMKZPFI-IHFPKREYSA-N	C17H20O6	CC(=O)O[C@H]1C[C@H]2[C@@]3(C[C@H]4[C@H](C[C@]2(C1=C)O)C(=C)C(=O)O4)CO3	Guaianolides and derivatives	176.74902
Arnicolide A|C09299	305.139424	-1	[M-H]-	NEIIKBWBBCJSQU-HESYKRBGSA-N	C17H22O5	C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C	Sesquiterpene lactones	176.0343684
Arnicolide A|C09299	327.121424	-1	[M+Na-2H]-	NEIIKBWBBCJSQU-HESYKRBGSA-N	C17H22O5	C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C	Sesquiterpene lactones	176.0089429
Arnicolide A|C09299	351.144924	-1	[M+HCOO]-	NEIIKBWBBCJSQU-HESYKRBGSA-N	C17H22O5	C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C	Sesquiterpene lactones	176.1067016
Aromaticin|C09300	245.1182946	-1	[M-H]-	OSSDUQKWVVZIGP-SCGWIAOYSA-N	C15H18O3	C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2	Ambrosanolides and secoambrosanolides	162.2789737
Aromaticin|C09300	267.1002946	-1	[M+Na-2H]-	OSSDUQKWVVZIGP-SCGWIAOYSA-N	C15H18O3	C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2	Ambrosanolides and secoambrosanolides	162.1444375
Aromaticin|C09300	291.1237946	-1	[M+HCOO]-	OSSDUQKWVVZIGP-SCGWIAOYSA-N	C15H18O3	C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2	Ambrosanolides and secoambrosanolides	162.1081622
Artabsin|C09301	247.1339447	-1	[M-H]-	BXBCLQRTBGRRDB-MJVIGCOGSA-N	C15H20O3	C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O	Gamma butyrolactones	164.0080523
Artabsin|C09301	269.1159447	-1	[M+Na-2H]-	BXBCLQRTBGRRDB-MJVIGCOGSA-N	C15H20O3	C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O	Gamma butyrolactones	163.9672194
Artabsin|C09301	293.1394447	-1	[M+HCOO]-	BXBCLQRTBGRRDB-MJVIGCOGSA-N	C15H20O3	C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O	Gamma butyrolactones	164.0350443
Artecanin|C09302	277.1081238	-1	[M-H]-	KXLUWEYBZBGJRZ-SSISGLGMSA-N	C15H18O5	C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O	Guaianolides and derivatives	169.4801355
Artecanin|C09302	299.0901238	-1	[M+Na-2H]-	KXLUWEYBZBGJRZ-SSISGLGMSA-N	C15H18O5	C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O	Guaianolides and derivatives	168.8677407
Artecanin|C09302	323.1136238	-1	[M+HCOO]-	KXLUWEYBZBGJRZ-SSISGLGMSA-N	C15H18O5	C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O	Guaianolides and derivatives	168.3177089
Arteglasin A|C09303	303.1237739	-1	[M-H]-	IJNUSISHBLGZMG-JMZZHWKLSA-N	C17H20O5	CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O4)(O3)C	Germacranolides and derivatives	175.9668679
Arteglasin A|C09303	325.1057739	-1	[M+Na-2H]-	IJNUSISHBLGZMG-JMZZHWKLSA-N	C17H20O5	CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O4)(O3)C	Germacranolides and derivatives	175.6685027
Arteglasin A|C09303	349.1292739	-1	[M+HCOO]-	IJNUSISHBLGZMG-JMZZHWKLSA-N	C17H20O5	CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O4)(O3)C	Germacranolides and derivatives	175.4687125
Artemisiifolin|C09304	263.1288593	-1	[M-H]-	WMFCEEAYDCXJCA-MRPJSKIDSA-N	C15H20O4	C/C/1=C\CC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/CO	Germacranolides and derivatives	164.7877656
Artemisiifolin|C09304	285.1108593	-1	[M+Na-2H]-	WMFCEEAYDCXJCA-MRPJSKIDSA-N	C15H20O4	C/C/1=C\CC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/CO	Germacranolides and derivatives	164.9300067
Artemisiifolin|C09304	309.1343593	-1	[M+HCOO]-	WMFCEEAYDCXJCA-MRPJSKIDSA-N	C15H20O4	C/C/1=C\CC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/CO	Germacranolides and derivatives	165.203151
Psoralen|C09305	185.0243941	-1	[M-H]-	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	C11H6O3	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21	Psoralens	138.0582859
Psoralen|C09305	207.0063941	-1	[M+Na-2H]-	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	C11H6O3	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21	Psoralens	137.6955776
Psoralen|C09305	231.0298941	-1	[M+HCOO]-	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	C11H6O3	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21	Psoralens	137.3877365
Sulfur dioxide|C09306	62.95460024	-1	[M-H]-	RAHZWNYVWXNFOC-UHFFFAOYSA-N	O2S	O=S=O	Other non-metal oxides	170.208548
Sulfur dioxide|C09306	84.93660024	-1	[M+Na-2H]-	RAHZWNYVWXNFOC-UHFFFAOYSA-N	O2S	O=S=O	Other non-metal oxides	178.6051883
Sulfur dioxide|C09306	108.9601002	-1	[M+HCOO]-	RAHZWNYVWXNFOC-UHFFFAOYSA-N	O2S	O=S=O	Other non-metal oxides	187.7744141
Pteryxin|C09307	385.1292532	-1	[M-H]-	LYUZYPKZQDYMEE-YRCPKEQFSA-N	C21H22O7	C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C	Angular pyranocoumarins	196.3575291
Pteryxin|C09307	407.1112532	-1	[M+Na-2H]-	LYUZYPKZQDYMEE-YRCPKEQFSA-N	C21H22O7	C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C	Angular pyranocoumarins	196.3114221
Pteryxin|C09307	431.1347532	-1	[M+HCOO]-	LYUZYPKZQDYMEE-YRCPKEQFSA-N	C21H22O7	C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C	Angular pyranocoumarins	196.4100342
Rutamarin|C09308	355.1550741	-1	[M-H]-	AWMHMGFGCLBSAY-SFHVURJKSA-N	C21H24O5	CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C	Psoralens	192.3426469
Rutamarin|C09308	377.1370741	-1	[M+Na-2H]-	AWMHMGFGCLBSAY-SFHVURJKSA-N	C21H24O5	CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C	Psoralens	192.4325913
Rutamarin|C09308	401.1605741	-1	[M+HCOO]-	AWMHMGFGCLBSAY-SFHVURJKSA-N	C21H24O5	CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C	Psoralens	192.6844741
Rutarin|C09309	423.1296472	-1	[M-H]-	JWWFVRMFYKPZNE-VVIWCBLHSA-N	C20H24O10	CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Coumarin glycosides	197.5847973
Rutarin|C09309	445.1116472	-1	[M+Na-2H]-	JWWFVRMFYKPZNE-VVIWCBLHSA-N	C20H24O10	CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Coumarin glycosides	197.961083
Rutarin|C09309	469.1351472	-1	[M+HCOO]-	JWWFVRMFYKPZNE-VVIWCBLHSA-N	C20H24O10	CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Coumarin glycosides	198.5246151
Samidin|C09310	385.1292532	-1	[M-H]-	FNVCLGWRMXTDSM-WOJBJXKFSA-N	C21H22O7	CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C	Angular pyranocoumarins	196.2230384
Samidin|C09310	407.1112532	-1	[M+Na-2H]-	FNVCLGWRMXTDSM-WOJBJXKFSA-N	C21H22O7	CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C	Angular pyranocoumarins	196.221378
Samidin|C09310	431.1347532	-1	[M+HCOO]-	FNVCLGWRMXTDSM-WOJBJXKFSA-N	C21H22O7	CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C	Angular pyranocoumarins	196.3694137
Scoparone|C09311	205.0506089	-1	[M-H]-	GUAFOGOEJLSQBT-UHFFFAOYSA-N	C11H10O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC	Coumarins and derivatives	145.1067346
Scoparone|C09311	227.0326089	-1	[M+Na-2H]-	GUAFOGOEJLSQBT-UHFFFAOYSA-N	C11H10O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC	Coumarins and derivatives	145.1750243
Scoparone|C09311	251.0561089	-1	[M+HCOO]-	GUAFOGOEJLSQBT-UHFFFAOYSA-N	C11H10O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC	Coumarins and derivatives	145.3434986
Seselin|C09312	227.0713443	-1	[M-H]-	QUVCQYQEIOLHFZ-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular pyranocoumarins	154.1135944
Seselin|C09312	249.0533443	-1	[M+Na-2H]-	QUVCQYQEIOLHFZ-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular pyranocoumarins	153.6070322
Seselin|C09312	273.0768443	-1	[M+HCOO]-	QUVCQYQEIOLHFZ-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular pyranocoumarins	153.1643367
5,6,7-Trimethoxycoumarin|C09313	235.0611736	-1	[M-H]-	FOBNRKTURPWTQX-UHFFFAOYSA-N	C12H12O5	COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC	Coumarins and derivatives	153.3052646
5,6,7-Trimethoxycoumarin|C09313	257.0431736	-1	[M+Na-2H]-	FOBNRKTURPWTQX-UHFFFAOYSA-N	C12H12O5	COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC	Coumarins and derivatives	153.2339326
5,6,7-Trimethoxycoumarin|C09313	281.0666736	-1	[M+HCOO]-	FOBNRKTURPWTQX-UHFFFAOYSA-N	C12H12O5	COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC	Coumarins and derivatives	153.2589646
Trioxsalen|C09314	227.0713443	-1	[M-H]-	FMHHVULEAZTJMA-UHFFFAOYSA-N	C14H12O3	CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C	Psoralens	152.6303079
Trioxsalen|C09314	249.0533443	-1	[M+Na-2H]-	FMHHVULEAZTJMA-UHFFFAOYSA-N	C14H12O3	CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C	Psoralens	151.9192344
Trioxsalen|C09314	273.0768443	-1	[M+HCOO]-	FMHHVULEAZTJMA-UHFFFAOYSA-N	C14H12O3	CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C	Psoralens	151.2508434
Umbelliferone|C09315	161.0243941	-1	[M-H]-	ORHBXUUXSCNDEV-UHFFFAOYSA-N	C9H6O3	C1=CC(=CC2=C1C=CC(=O)O2)O	7-hydroxycoumarins	129.5382746
Umbelliferone|C09315	183.0063941	-1	[M+Na-2H]-	ORHBXUUXSCNDEV-UHFFFAOYSA-N	C9H6O3	C1=CC(=CC2=C1C=CC(=O)O2)O	7-hydroxycoumarins	129.9929451
Umbelliferone|C09315	207.0298941	-1	[M+HCOO]-	ORHBXUUXSCNDEV-UHFFFAOYSA-N	C9H6O3	C1=CC(=CC2=C1C=CC(=O)O2)O	7-hydroxycoumarins	130.5654119
Visnadin|C09316	387.1449033	-1	[M-H]-	GVBNSPFBYXGREE-CXWAGAITSA-N	C21H24O7	CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	Angular pyranocoumarins	196.822689
Visnadin|C09316	409.1269033	-1	[M+Na-2H]-	GVBNSPFBYXGREE-CXWAGAITSA-N	C21H24O7	CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	Angular pyranocoumarins	197.1630128
Visnadin|C09316	433.1504033	-1	[M+HCOO]-	GVBNSPFBYXGREE-CXWAGAITSA-N	C21H24O7	CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	Angular pyranocoumarins	197.6844486
Xanthyletin|C09317	227.0713443	-1	[M-H]-	QOTBQNVNUBKJMS-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C	Linear pyranocoumarins	154.0967536
Xanthyletin|C09317	249.0533443	-1	[M+Na-2H]-	QOTBQNVNUBKJMS-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C	Linear pyranocoumarins	153.5908294
Xanthyletin|C09317	273.0768443	-1	[M+HCOO]-	QOTBQNVNUBKJMS-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C	Linear pyranocoumarins	153.1488296
Abyssinone I|C09318	321.1132092	-1	[M-H]-	MITHUEHYZARDCT-SFHVURJKSA-N	C20H18O4	CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C	Pyranoflavonoids	181.9726306
Abyssinone I|C09318	343.0952092	-1	[M+Na-2H]-	MITHUEHYZARDCT-SFHVURJKSA-N	C20H18O4	CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C	Pyranoflavonoids	181.4426246
Abyssinone I|C09318	367.1187092	-1	[M+HCOO]-	MITHUEHYZARDCT-SFHVURJKSA-N	C20H18O4	CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C	Pyranoflavonoids	181.0132263
Abyssinone V|C09319	407.1863742	-1	[M-H]-	LQHKFMYWTKORCE-QFIPXVFZSA-N	C25H28O5	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C	3'-prenylated flavanones	202.1329276
Abyssinone V|C09319	429.1683742	-1	[M+Na-2H]-	LQHKFMYWTKORCE-QFIPXVFZSA-N	C25H28O5	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C	3'-prenylated flavanones	202.1849135
Abyssinone V|C09319	453.1918742	-1	[M+HCOO]-	LQHKFMYWTKORCE-QFIPXVFZSA-N	C25H28O5	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C	3'-prenylated flavanones	202.4084007
Afzelechin|C09320	273.0768237	-1	[M-H]-	RSYUFYQTACJFML-DZGCQCFKSA-N	C15H14O5	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O	Flavan-3-ols	164.8061794
Afzelechin|C09320	295.0588237	-1	[M+Na-2H]-	RSYUFYQTACJFML-DZGCQCFKSA-N	C15H14O5	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O	Flavan-3-ols	164.3403698
Afzelechin|C09320	319.0823237	-1	[M+HCOO]-	RSYUFYQTACJFML-DZGCQCFKSA-N	C15H14O5	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O	Flavan-3-ols	163.9579419
2'-Hydroxychalcone|C09321	223.0764297	-1	[M-H]-	AETKQQBRKSELEL-ZHACJKMWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O	2'-Hydroxychalcones	151.6364424
2'-Hydroxychalcone|C09321	245.0584297	-1	[M+Na-2H]-	AETKQQBRKSELEL-ZHACJKMWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O	2'-Hydroxychalcones	151.2718054
2'-Hydroxychalcone|C09321	269.0819297	-1	[M+HCOO]-	AETKQQBRKSELEL-ZHACJKMWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O	2'-Hydroxychalcones	150.9869745
Actinodaphnine|C09322	310.1084582	-1	[M-H]-	VYJUHRAQPIBWNV-LBPRGKRZSA-N	C18H17NO4	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O	Aporphines	179.0424017
Actinodaphnine|C09322	332.0904582	-1	[M+Na-2H]-	VYJUHRAQPIBWNV-LBPRGKRZSA-N	C18H17NO4	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O	Aporphines	178.2589219
Actinodaphnine|C09322	356.1139582	-1	[M+HCOO]-	VYJUHRAQPIBWNV-LBPRGKRZSA-N	C18H17NO4	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O	Aporphines	177.5359413
Adiantifoline|C09323	725.3443316	-1	[M-H]-	UEKRHVIBSZVFQN-KYJUHHDHSA-N	C42H50N2O9	CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC)OC	Aporphines	264.286243
Adiantifoline|C09323	747.3263316	-1	[M+Na-2H]-	UEKRHVIBSZVFQN-KYJUHHDHSA-N	C42H50N2O9	CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC)OC	Aporphines	267.8897713
Adiantifoline|C09323	771.3498316	-1	[M+HCOO]-	UEKRHVIBSZVFQN-KYJUHHDHSA-N	C42H50N2O9	CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC)OC	Aporphines	271.9549511
(+)-Adlumine|C09324	382.1295876	-1	[M-H]-	SZDGAZFTAUFFQH-OALUTQOASA-N	C21H21NO6	CN1CCC2=CC(=C(C=C2[C@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC	Phthalide isoquinolines	195.7726115
(+)-Adlumine|C09324	404.1115876	-1	[M+Na-2H]-	SZDGAZFTAUFFQH-OALUTQOASA-N	C21H21NO6	CN1CCC2=CC(=C(C=C2[C@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC	Phthalide isoquinolines	195.5304571
(+)-Adlumine|C09324	428.1350876	-1	[M+HCOO]-	SZDGAZFTAUFFQH-OALUTQOASA-N	C21H21NO6	CN1CCC2=CC(=C(C=C2[C@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC	Phthalide isoquinolines	195.4169826
Aknadicine|C09325	344.150323	-1	[M-H]-	KTRLYLXLXTXHPM-RBUKOAKNSA-N	C19H23NO5	COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O	Hasubanan alkaloids	185.9040524
Aknadicine|C09325	366.132323	-1	[M+Na-2H]-	KTRLYLXLXTXHPM-RBUKOAKNSA-N	C19H23NO5	COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O	Hasubanan alkaloids	185.9066723
Aknadicine|C09325	390.155823	-1	[M+HCOO]-	KTRLYLXLXTXHPM-RBUKOAKNSA-N	C19H23NO5	COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O	Hasubanan alkaloids	186.048639
Alamarine|C09326	337.1193572	-1	[M-H]-	HDIPTJUHEOGXQC-SNVBAGLBSA-N	C19H18N2O4	C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O	Naphthyridines	184.6975604
Alamarine|C09326	359.1013572	-1	[M+Na-2H]-	HDIPTJUHEOGXQC-SNVBAGLBSA-N	C19H18N2O4	C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O	Naphthyridines	184.3641335
Alamarine|C09326	383.1248572	-1	[M+HCOO]-	HDIPTJUHEOGXQC-SNVBAGLBSA-N	C19H18N2O4	C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O	Naphthyridines	184.1415938
Alangicine|C09327	479.2551225	-1	[M-H]-	FYOKGHATLLPUPW-CEXJFXJFSA-N	C28H36N2O5	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O	NA	215.2470402
Alangicine|C09327	501.2371225	-1	[M+Na-2H]-	FYOKGHATLLPUPW-CEXJFXJFSA-N	C28H36N2O5	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O	NA	216.9936146
Alangicine|C09327	525.2606225	-1	[M+HCOO]-	FYOKGHATLLPUPW-CEXJFXJFSA-N	C28H36N2O5	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O	NA	219.0655514
Alangimarckine|C09328	474.2761923	-1	[M-H]-	BZIKDLPHKDIUHH-PCYHDRSOSA-N	C29H37N3O3	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O	Harmala alkaloids	218.5416449
Alangimarckine|C09328	496.2581923	-1	[M+Na-2H]-	BZIKDLPHKDIUHH-PCYHDRSOSA-N	C29H37N3O3	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O	Harmala alkaloids	220.0949761
Alangimarckine|C09328	520.2816923	-1	[M+HCOO]-	BZIKDLPHKDIUHH-PCYHDRSOSA-N	C29H37N3O3	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O	Harmala alkaloids	221.9612017
Alangimarine|C09329	319.1087925	-1	[M-H]-	JWOCTFIJQXTYOK-UHFFFAOYSA-N	C19H16N2O3	COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O	Naphthyridines	180.5042108
Alangimarine|C09329	341.0907925	-1	[M+Na-2H]-	JWOCTFIJQXTYOK-UHFFFAOYSA-N	C19H16N2O3	COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O	Naphthyridines	179.7852008
Alangimarine|C09329	365.1142925	-1	[M+HCOO]-	JWOCTFIJQXTYOK-UHFFFAOYSA-N	C19H16N2O3	COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O	Naphthyridines	179.1382183
Alangiside|C09330	504.1874964	-1	[M-H]-	BCYNGTTVQNJTCV-MDXCLUIBSA-N	C25H31NO10	COC1=C(C=C2[C@H]3C[C@H]4[C@H]([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O	O-glycosyl compounds	210.871608
Alangiside|C09330	526.1694964	-1	[M+Na-2H]-	BCYNGTTVQNJTCV-MDXCLUIBSA-N	C25H31NO10	COC1=C(C=C2[C@H]3C[C@H]4[C@H]([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O	O-glycosyl compounds	212.1979431
Alangiside|C09330	550.1929964	-1	[M+HCOO]-	BCYNGTTVQNJTCV-MDXCLUIBSA-N	C25H31NO10	COC1=C(C=C2[C@H]3C[C@H]4[C@H]([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O	O-glycosyl compounds	213.805899
Alpinine|C09331	414.1921879	-1	[M-H]-	NGGOLDIRUNJLSH-GIWBLDEGSA-N	C23H29NO6	CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@H](O3)OC)C(=C(C=C4)OC)OC)OC)OC	Rhoeadine alkaloids	206.5768262
Alpinine|C09331	436.1741879	-1	[M+Na-2H]-	NGGOLDIRUNJLSH-GIWBLDEGSA-N	C23H29NO6	CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@H](O3)OC)C(=C(C=C4)OC)OC)OC)OC	Rhoeadine alkaloids	207.1970974
Alpinine|C09331	460.1976879	-1	[M+HCOO]-	NGGOLDIRUNJLSH-GIWBLDEGSA-N	C23H29NO6	CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@H](O3)OC)C(=C(C=C4)OC)OC)OC)OC	Rhoeadine alkaloids	208.0312197
THF-L-glutamate|C09332	573.2062748	-1	[M-H]-	ZAOGJXDWOQXFBW-KKUMJFAQSA-N	C24H30N8O9	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	Tetrahydrofolic acids and derivatives	216.5064312
THF-L-glutamate|C09332	595.1882748	-1	[M+Na-2H]-	ZAOGJXDWOQXFBW-KKUMJFAQSA-N	C24H30N8O9	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	Tetrahydrofolic acids and derivatives	218.4053461
THF-L-glutamate|C09332	619.2117748	-1	[M+HCOO]-	ZAOGJXDWOQXFBW-KKUMJFAQSA-N	C24H30N8O9	C1[C@@H](NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	Tetrahydrofolic acids and derivatives	220.6229386
Amurensine|C09333	324.1241082	-1	[M-H]-	BXWVSGUITWLTOD-CABCVRRESA-N	C19H19NO4	CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O	Dibenzocycloheptenes	183.2052853
Amurensine|C09333	346.1061082	-1	[M+Na-2H]-	BXWVSGUITWLTOD-CABCVRRESA-N	C19H19NO4	CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O	Dibenzocycloheptenes	182.5681139
Amurensine|C09333	370.1296082	-1	[M+HCOO]-	BXWVSGUITWLTOD-CABCVRRESA-N	C19H19NO4	CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O	Dibenzocycloheptenes	182.0085744
Amurine|C09334	324.1241082	-1	[M-H]-	HTAGIZQYGRLQQX-AUUYWEPGSA-N	C19H19NO4	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC	Phenanthrenes and derivatives	182.5207929
Amurine|C09334	346.1061082	-1	[M+Na-2H]-	HTAGIZQYGRLQQX-AUUYWEPGSA-N	C19H19NO4	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC	Phenanthrenes and derivatives	182.0033632
Amurine|C09334	370.1296082	-1	[M+HCOO]-	HTAGIZQYGRLQQX-AUUYWEPGSA-N	C19H19NO4	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC	Phenanthrenes and derivatives	181.5723282
Ancistrocladine|C09335	406.2023586	-1	[M-H]-	XUFOYASAFNKRRE-GJZGRUSLSA-N	C25H29NO4	C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC	Naphthylisoquinolines	207.3210704
Ancistrocladine|C09335	428.1843586	-1	[M+Na-2H]-	XUFOYASAFNKRRE-GJZGRUSLSA-N	C25H29NO4	C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC	Naphthylisoquinolines	207.6705416
Ancistrocladine|C09335	452.2078586	-1	[M+HCOO]-	XUFOYASAFNKRRE-GJZGRUSLSA-N	C25H29NO4	C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC	Naphthylisoquinolines	208.2080629
Angoline|C09336	378.1346729	-1	[M-H]-	LVWAKZBZWYHYCJ-UHFFFAOYSA-N	C22H21NO5	CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC	Dihydrobenzophenanthridine alkaloids	196.5238546
Angoline|C09336	400.1166729	-1	[M+Na-2H]-	LVWAKZBZWYHYCJ-UHFFFAOYSA-N	C22H21NO5	CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC	Dihydrobenzophenanthridine alkaloids	196.05951
Angoline|C09336	424.1401729	-1	[M+HCOO]-	LVWAKZBZWYHYCJ-UHFFFAOYSA-N	C22H21NO5	CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC	Dihydrobenzophenanthridine alkaloids	195.7042622
Ankorine|C09337	334.2023586	-1	[M-H]-	UYQRWUWLBSTWCM-XEZPLFJOSA-N	C19H29NO4	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O	Quinolizidines	186.1600944
Ankorine|C09337	356.1843586	-1	[M+Na-2H]-	UYQRWUWLBSTWCM-XEZPLFJOSA-N	C19H29NO4	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O	Quinolizidines	186.6709259
Ankorine|C09337	380.2078586	-1	[M+HCOO]-	UYQRWUWLBSTWCM-XEZPLFJOSA-N	C19H29NO4	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O	Quinolizidines	187.374362
Annolobine|C09338	280.0978935	-1	[M-H]-	LTSPCGWFQLHECP-CYBMUJFWSA-N	C17H15NO3	C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5	Aporphines	171.8945037
Annolobine|C09338	302.0798935	-1	[M+Na-2H]-	LTSPCGWFQLHECP-CYBMUJFWSA-N	C17H15NO3	C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5	Aporphines	170.945991
Annolobine|C09338	326.1033935	-1	[M+HCOO]-	LTSPCGWFQLHECP-CYBMUJFWSA-N	C17H15NO3	C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5	Aporphines	170.0344405
(-)-Annonaine|C09339	264.1029788	-1	[M-H]-	VZTUKBKUWSHDFM-CYBMUJFWSA-N	C17H15NO2	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5	Aporphines	169.2804964
(-)-Annonaine|C09339	286.0849788	-1	[M+Na-2H]-	VZTUKBKUWSHDFM-CYBMUJFWSA-N	C17H15NO2	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5	Aporphines	168.2810586
(-)-Annonaine|C09339	310.1084788	-1	[M+HCOO]-	VZTUKBKUWSHDFM-CYBMUJFWSA-N	C17H15NO2	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5	Aporphines	167.309486
(-)-Apoglaziovine|C09340	296.1291936	-1	[M-H]-	QZGHIQMJUDEEIB-CQSZACIVSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C=C(C=C4)O)O)OC	Aporphines	176.9569558
(-)-Apoglaziovine|C09340	318.1111936	-1	[M+Na-2H]-	QZGHIQMJUDEEIB-CQSZACIVSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C=C(C=C4)O)O)OC	Aporphines	176.388555
(-)-Apoglaziovine|C09340	342.1346936	-1	[M+HCOO]-	QZGHIQMJUDEEIB-CQSZACIVSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C=C(C=C4)O)O)OC	Aporphines	175.8972561
(-)-Argemonine|C09341	354.1710585	-1	[M-H]-	QEOWCPFWLCIQSL-IRXDYDNUSA-N	C21H25NO4	CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC	Pavine alkaloids	193.6471317
(-)-Argemonine|C09341	376.1530585	-1	[M+Na-2H]-	QEOWCPFWLCIQSL-IRXDYDNUSA-N	C21H25NO4	CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC	Pavine alkaloids	193.6701338
(-)-Argemonine|C09341	400.1765585	-1	[M+HCOO]-	QEOWCPFWLCIQSL-IRXDYDNUSA-N	C21H25NO4	CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC	Pavine alkaloids	193.8419703
Armepavine|C09342	312.1604938	-1	[M-H]-	ZBKFZIUKXTWQTP-QGZVFWFLSA-N	C19H23NO3	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC	Benzylisoquinolines	182.5046705
Armepavine|C09342	334.1424938	-1	[M+Na-2H]-	ZBKFZIUKXTWQTP-QGZVFWFLSA-N	C19H23NO3	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC	Benzylisoquinolines	182.4045288
Armepavine|C09342	358.1659938	-1	[M+HCOO]-	ZBKFZIUKXTWQTP-QGZVFWFLSA-N	C19H23NO3	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC	Benzylisoquinolines	182.4360071
Atheroline|C09343	336.0877227	-1	[M-H]-	AEMFUIANPMSGQQ-UHFFFAOYSA-N	C19H15NO5	COC1=CC2=C3C4=C(C(=O)C2=CC1=O)NC=CC4=CC(=C3OC)OC	NA	183.0157856
Atheroline|C09343	358.0697227	-1	[M+Na-2H]-	AEMFUIANPMSGQQ-UHFFFAOYSA-N	C19H15NO5	COC1=CC2=C3C4=C(C(=O)C2=CC1=O)NC=CC4=CC(=C3OC)OC	NA	182.4899033
Atheroline|C09343	382.0932227	-1	[M+HCOO]-	AEMFUIANPMSGQQ-UHFFFAOYSA-N	C19H15NO5	COC1=CC2=C3C4=C(C(=O)C2=CC1=O)NC=CC4=CC(=C3OC)OC	NA	182.051134
Artemisin|C09344	261.1132092	-1	[M-H]-	LUHMMHZLDLBAKX-DBIGVJDZSA-N	C15H18O4	C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O	Eudesmanolides, secoeudesmanolides, and derivatives	165.8163308
Artemisin|C09344	283.0952092	-1	[M+Na-2H]-	LUHMMHZLDLBAKX-DBIGVJDZSA-N	C15H18O4	C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O	Eudesmanolides, secoeudesmanolides, and derivatives	165.6793643
Artemisin|C09344	307.1187092	-1	[M+HCOO]-	LUHMMHZLDLBAKX-DBIGVJDZSA-N	C15H18O4	C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O	Eudesmanolides, secoeudesmanolides, and derivatives	165.6461505
Artemorin|C09345	247.1339447	-1	[M-H]-	JNHKVMWTQCZYHK-CVZWCJCVSA-N	C15H20O3	C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)O)C(=C)C(=O)O2	Terpene lactones	162.5044514
Artemorin|C09345	269.1159447	-1	[M+Na-2H]-	JNHKVMWTQCZYHK-CVZWCJCVSA-N	C15H20O3	C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)O)C(=C)C(=O)O2	Terpene lactones	162.6973251
Artemorin|C09345	293.1394447	-1	[M+HCOO]-	JNHKVMWTQCZYHK-CVZWCJCVSA-N	C15H20O3	C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)O)C(=C)C(=O)O2	Terpene lactones	163.0226304
Autumnolide|C09346	279.1237739	-1	[M-H]-	NWSWVIKHALGAER-KVLFNOHQSA-N	C15H20O5	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)O)C(=C)C(=O)O2	Sesquiterpene lactones	169.2531576
Autumnolide|C09346	301.1057739	-1	[M+Na-2H]-	NWSWVIKHALGAER-KVLFNOHQSA-N	C15H20O5	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)O)C(=C)C(=O)O2	Sesquiterpene lactones	168.934525
Autumnolide|C09346	325.1292739	-1	[M+HCOO]-	NWSWVIKHALGAER-KVLFNOHQSA-N	C15H20O5	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)O)C(=C)C(=O)O2	Sesquiterpene lactones	168.7071267
Atherospermidine|C09347	304.0615079	-1	[M-H]-	MDFFNDBAEOHIDY-UHFFFAOYSA-N	C18H11NO4	COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2	Aporphines	174.6971156
Atherospermidine|C09347	326.0435079	-1	[M+Na-2H]-	MDFFNDBAEOHIDY-UHFFFAOYSA-N	C18H11NO4	COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2	Aporphines	173.5116634
Atherospermidine|C09347	350.0670079	-1	[M+HCOO]-	MDFFNDBAEOHIDY-UHFFFAOYSA-N	C18H11NO4	COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2	Aporphines	172.3457058
6,7-Dimethoxyisoquinoline|C09348	188.0716787	-1	[M-H]-	JAJVYESKUNMYPN-UHFFFAOYSA-N	C11H11NO2	COC1=C(C=C2C=NC=CC2=C1)OC	Isoquinolines and derivatives	142.7725838
6,7-Dimethoxyisoquinoline|C09348	210.0536787	-1	[M+Na-2H]-	JAJVYESKUNMYPN-UHFFFAOYSA-N	C11H11NO2	COC1=C(C=C2C=NC=CC2=C1)OC	Isoquinolines and derivatives	143.1041114
6,7-Dimethoxyisoquinoline|C09348	234.0771787	-1	[M+HCOO]-	JAJVYESKUNMYPN-UHFFFAOYSA-N	C11H11NO2	COC1=C(C=C2C=NC=CC2=C1)OC	Isoquinolines and derivatives	143.5534159
Baileyin|C09349	263.1288593	-1	[M-H]-	PRFWDFBVAWMKOR-BBWOBEDSSA-N	C15H20O4	C/C/1=C/[C@H](C[C@@]2([C@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C)O	Terpene lactones	166.8387256
Baileyin|C09349	285.1108593	-1	[M+Na-2H]-	PRFWDFBVAWMKOR-BBWOBEDSSA-N	C15H20O4	C/C/1=C/[C@H](C[C@@]2([C@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C)O	Terpene lactones	166.7770982
Baileyin|C09349	309.1343593	-1	[M+HCOO]-	PRFWDFBVAWMKOR-BBWOBEDSSA-N	C15H20O4	C/C/1=C/[C@H](C[C@@]2([C@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C)O	Terpene lactones	166.8288294
Bakkenolide A|C09350	233.1546801	-1	[M-H]-	OVXAYHNZXBOVPV-QMGNLALYSA-N	C15H22O2	C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C	Terpene lactones	161.8869105
Bakkenolide A|C09350	255.1366801	-1	[M+Na-2H]-	OVXAYHNZXBOVPV-QMGNLALYSA-N	C15H22O2	C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C	Terpene lactones	161.9793679
Bakkenolide A|C09350	279.1601801	-1	[M+HCOO]-	OVXAYHNZXBOVPV-QMGNLALYSA-N	C15H22O2	C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C	Terpene lactones	162.1898228
Budlein A|C09351	373.1292532	-1	[M-H]-	BMVJFNLJSZHNNS-ZXRHVTAXSA-N	C20H22O7	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C	Terpene lactones	189.6124774
Budlein A|C09351	395.1112532	-1	[M+Na-2H]-	BMVJFNLJSZHNNS-ZXRHVTAXSA-N	C20H22O7	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C	Terpene lactones	189.7894091
Budlein A|C09351	419.1347532	-1	[M+HCOO]-	BMVJFNLJSZHNNS-ZXRHVTAXSA-N	C20H22O7	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C	Terpene lactones	190.1251676
(+)-Bebeerine|C09352	593.2656872	-1	[M-H]-	NGZXDRGWBULKFA-NSOVKSMOSA-N	C36H38N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC	Diarylethers	232.8592736
(+)-Bebeerine|C09352	615.2476872	-1	[M+Na-2H]-	NGZXDRGWBULKFA-NSOVKSMOSA-N	C36H38N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC	Diarylethers	234.2850747
(+)-Bebeerine|C09352	639.2711872	-1	[M+HCOO]-	NGZXDRGWBULKFA-NSOVKSMOSA-N	C36H38N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC	Diarylethers	236.0068214
Calaxin|C09353	343.1186885	-1	[M-H]-	RYBHZNMPMHOBAR-IRNKKCRZSA-N	C19H20O6	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Terpene lactones	184.4555725
Calaxin|C09353	365.1006885	-1	[M+Na-2H]-	RYBHZNMPMHOBAR-IRNKKCRZSA-N	C19H20O6	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Terpene lactones	184.3334123
Calaxin|C09353	389.1241885	-1	[M+HCOO]-	RYBHZNMPMHOBAR-IRNKKCRZSA-N	C19H20O6	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Terpene lactones	184.3357125
Chamissonin|C09355	263.1288593	-1	[M-H]-	OFUAVIXDDSZNME-BRWWALNOSA-N	C15H20O4	C/C/1=C\C[C@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/C)O	Germacranolides and derivatives	165.2452254
Chamissonin|C09355	285.1108593	-1	[M+Na-2H]-	OFUAVIXDDSZNME-BRWWALNOSA-N	C15H20O4	C/C/1=C\C[C@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/C)O	Germacranolides and derivatives	165.3930289
Chamissonin|C09355	309.1343593	-1	[M+HCOO]-	OFUAVIXDDSZNME-BRWWALNOSA-N	C15H20O4	C/C/1=C\C[C@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/C)O	Germacranolides and derivatives	165.6723286
Chamissonin diacetate|C09356	347.1499887	-1	[M-H]-	DEBBYPCBXVYUCZ-WZLFHOKTSA-N	C19H24O6	C/C/1=C\C[C@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)OC(=O)C)/C)OC(=O)C	Germacranolides and derivatives	186.3492484
Chamissonin diacetate|C09356	369.1319887	-1	[M+Na-2H]-	DEBBYPCBXVYUCZ-WZLFHOKTSA-N	C19H24O6	C/C/1=C\C[C@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)OC(=O)C)/C)OC(=O)C	Germacranolides and derivatives	186.6578309
Chamissonin diacetate|C09356	393.1554887	-1	[M+HCOO]-	DEBBYPCBXVYUCZ-WZLFHOKTSA-N	C19H24O6	C/C/1=C\C[C@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)OC(=O)C)/C)OC(=O)C	Germacranolides and derivatives	187.1332254
Berbamine|C09357	607.2813373	-1	[M-H]-	DFOCUWZXJBAUSQ-URLMMPGGSA-N	C37H40N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC	Lignans, neolignans and related compounds	238.2437119
Berbamine|C09357	629.2633373	-1	[M+Na-2H]-	DFOCUWZXJBAUSQ-URLMMPGGSA-N	C37H40N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC	Lignans, neolignans and related compounds	239.7818137
Berbamine|C09357	653.2868373	-1	[M+HCOO]-	DFOCUWZXJBAUSQ-URLMMPGGSA-N	C37H40N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC	Lignans, neolignans and related compounds	241.6257085
Chlorochrymorin|C09358	313.0848015	-1	[M-H]-	VTKBHHKUNBJMHE-HWXSHQRMSA-N	C15H19ClO5	C[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]([C@]3(C)O)Cl)OC(=O)C2=C)O	Oxanes	173.0264229
Chlorochrymorin|C09358	335.0668015	-1	[M+Na-2H]-	VTKBHHKUNBJMHE-HWXSHQRMSA-N	C15H19ClO5	C[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]([C@]3(C)O)Cl)OC(=O)C2=C)O	Oxanes	172.761829
Chlorochrymorin|C09358	359.0903015	-1	[M+HCOO]-	VTKBHHKUNBJMHE-HWXSHQRMSA-N	C15H19ClO5	C[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]([C@]3(C)O)Cl)OC(=O)C2=C)O	Oxanes	172.5964328
Chlorohyssopifolin A|C09359	433.0826087	-1	[M-H]-	NUVAJKJDTZTFLK-KPSOQAITSA-N	C19H24Cl2O7	C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O	Guaianolides and derivatives	193.269743
Chlorohyssopifolin A|C09359	455.0646087	-1	[M+Na-2H]-	NUVAJKJDTZTFLK-KPSOQAITSA-N	C19H24Cl2O7	C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O	Guaianolides and derivatives	193.8734219
Chlorohyssopifolin A|C09359	479.0881087	-1	[M+HCOO]-	NUVAJKJDTZTFLK-KPSOQAITSA-N	C19H24Cl2O7	C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O	Guaianolides and derivatives	194.6761792
Berberastine|C09360	351.1111978	-1	[M-H]-	VFCGRXCCUHLLIP-UHFFFAOYSA-N	C20H18NO5	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC	Protoberberine alkaloids and derivatives	188.9437146
Berberastine|C09360	373.0931978	-1	[M+Na-2H]-	VFCGRXCCUHLLIP-UHFFFAOYSA-N	C20H18NO5	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC	Protoberberine alkaloids and derivatives	188.6012592
Berberastine|C09360	397.1166978	-1	[M+HCOO]-	VFCGRXCCUHLLIP-UHFFFAOYSA-N	C20H18NO5	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC	Protoberberine alkaloids and derivatives	188.3725063
Chromolaenide|C09361	403.1762035	-1	[M-H]-	FOCCASNSHDSZLN-CGZYOCHMSA-N	C22H28O7	C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2)/C)OC(=O)C	Germacranolides and derivatives	198.3204591
Chromolaenide|C09361	425.1582035	-1	[M+Na-2H]-	FOCCASNSHDSZLN-CGZYOCHMSA-N	C22H28O7	C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2)/C)OC(=O)C	Germacranolides and derivatives	199.0772801
Chromolaenide|C09361	449.1817035	-1	[M+HCOO]-	FOCCASNSHDSZLN-CGZYOCHMSA-N	C22H28O7	C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2)/C)OC(=O)C	Germacranolides and derivatives	200.0539244
Cnicin|C09362	377.1605534	-1	[M-H]-	ZTDFZLVUIVPZDU-QGNHJMHWSA-N	C20H26O7	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	188.6288093
Cnicin|C09362	399.1425534	-1	[M+Na-2H]-	ZTDFZLVUIVPZDU-QGNHJMHWSA-N	C20H26O7	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	189.166561
Cnicin|C09362	423.1660534	-1	[M+HCOO]-	ZTDFZLVUIVPZDU-QGNHJMHWSA-N	C20H26O7	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	189.8985432
Conchosin A|C09363	277.1081238	-1	[M-H]-	FMMLMVQJDDLENY-IUYSZMJMSA-N	C15H18O5	C[C@]12[C@H]3[C@@H](CC[C@H]4[C@@]1([C@@H](CC2=O)OC4)O)C(=C)C(=O)O3	Ambrosanolides and secoambrosanolides	167.779425
Conchosin A|C09363	299.0901238	-1	[M+Na-2H]-	FMMLMVQJDDLENY-IUYSZMJMSA-N	C15H18O5	C[C@]12[C@H]3[C@@H](CC[C@H]4[C@@]1([C@@H](CC2=O)OC4)O)C(=C)C(=O)O3	Ambrosanolides and secoambrosanolides	167.3283464
Conchosin A|C09363	323.1136238	-1	[M+HCOO]-	FMMLMVQJDDLENY-IUYSZMJMSA-N	C15H18O5	C[C@]12[C@H]3[C@@H](CC[C@H]4[C@@]1([C@@H](CC2=O)OC4)O)C(=C)C(=O)O3	Ambrosanolides and secoambrosanolides	166.9535561
Bicuculline|C09364	366.0982874	-1	[M-H]-	IYGYMKDQCDOMRE-ZWKOTPCHSA-N	C20H17NO6	CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	Phthalide isoquinolines	190.4857122
Bicuculline|C09364	388.0802874	-1	[M+Na-2H]-	IYGYMKDQCDOMRE-ZWKOTPCHSA-N	C20H17NO6	CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	Phthalide isoquinolines	189.7388734
Bicuculline|C09364	412.1037874	-1	[M+HCOO]-	IYGYMKDQCDOMRE-ZWKOTPCHSA-N	C20H17NO6	CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	Phthalide isoquinolines	189.0701603
Boldine|C09365	326.1397583	-1	[M-H]-	LZJRNLRASBVRRX-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O	Aporphines	184.3282635
Boldine|C09365	348.1217583	-1	[M+Na-2H]-	LZJRNLRASBVRRX-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O	Aporphines	183.9624066
Boldine|C09365	372.1452583	-1	[M+HCOO]-	LZJRNLRASBVRRX-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O	Aporphines	183.6999705
Bracteoline|C09366	326.1397583	-1	[M-H]-	PLEOQAHCVRVCDL-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC	Aporphines	184.3767086
Bracteoline|C09366	348.1217583	-1	[M+Na-2H]-	PLEOQAHCVRVCDL-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC	Aporphines	184.0396927
Bracteoline|C09366	372.1452583	-1	[M+HCOO]-	PLEOQAHCVRVCDL-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC	Aporphines	183.8098494
Bulbocapnine|C09367	324.1241082	-1	[M-H]-	LODGIKWNLDQZBM-LBPRGKRZSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3	Aporphines	183.7652354
Bulbocapnine|C09367	346.1061082	-1	[M+Na-2H]-	LODGIKWNLDQZBM-LBPRGKRZSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3	Aporphines	183.0828062
Bulbocapnine|C09367	370.1296082	-1	[M+HCOO]-	LODGIKWNLDQZBM-LBPRGKRZSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3	Aporphines	182.4740921
(-)-Caaverine|C09368	266.1186289	-1	[M-H]-	DUSFBAYEYGRYOT-CYBMUJFWSA-N	C17H17NO2	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O	Aporphines	169.6760336
(-)-Caaverine|C09368	288.1006289	-1	[M+Na-2H]-	DUSFBAYEYGRYOT-CYBMUJFWSA-N	C17H17NO2	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O	Aporphines	169.0112605
(-)-Caaverine|C09368	312.1241289	-1	[M+HCOO]-	DUSFBAYEYGRYOT-CYBMUJFWSA-N	C17H17NO2	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O	Aporphines	168.4072987
Calafatimine|C09369	635.2762519	-1	[M-H]-	VQYWPFJBVAHLLO-GDLZYMKVSA-N	C38H40N2O7	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC	Lignans, neolignans and related compounds	243.7593894
Calafatimine|C09369	657.2582519	-1	[M+Na-2H]-	VQYWPFJBVAHLLO-GDLZYMKVSA-N	C38H40N2O7	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC	Lignans, neolignans and related compounds	245.6679516
Calafatimine|C09369	681.2817519	-1	[M+HCOO]-	VQYWPFJBVAHLLO-GDLZYMKVSA-N	C38H40N2O7	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC	Lignans, neolignans and related compounds	247.9113044
Cancentrine|C09370	605.2293017	-1	[M-H]-	XWPPHGONALRWBY-SMUAMFJKSA-N	C36H34N2O7	CN1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@@H]3[C@]6(C4)C(=O)C7=C8N6CCC9=C8C(=C(C=C9)OC)OC1=C7C=CC(=C1O)OC	Dibenzoxepines	236.1829625
Cancentrine|C09370	627.2113017	-1	[M+Na-2H]-	XWPPHGONALRWBY-SMUAMFJKSA-N	C36H34N2O7	CN1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@@H]3[C@]6(C4)C(=O)C7=C8N6CCC9=C8C(=C(C=C9)OC)OC1=C7C=CC(=C1O)OC	Dibenzoxepines	238.1816603
Cancentrine|C09370	651.2348017	-1	[M+HCOO]-	XWPPHGONALRWBY-SMUAMFJKSA-N	C36H34N2O7	CN1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@@H]3[C@]6(C4)C(=O)C7=C8N6CCC9=C8C(=C(C=C9)OC)OC1=C7C=CC(=C1O)OC	Dibenzoxepines	240.5215908
Capaurine|C09371	370.1659731	-1	[M-H]-	GSPIMPLJQOCBFY-HNNXBMFYSA-N	C21H25NO5	COC1=C(C2=C(C[C@H]3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC	Protoberberine alkaloids and derivatives	195.5452248
Capaurine|C09371	392.1479731	-1	[M+Na-2H]-	GSPIMPLJQOCBFY-HNNXBMFYSA-N	C21H25NO5	COC1=C(C2=C(C[C@H]3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC	Protoberberine alkaloids and derivatives	195.6595559
Capaurine|C09371	416.1714731	-1	[M+HCOO]-	GSPIMPLJQOCBFY-HNNXBMFYSA-N	C21H25NO5	COC1=C(C2=C(C[C@H]3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC	Protoberberine alkaloids and derivatives	195.9360032
Conchosin B|C09373	319.1186885	-1	[M-H]-	NQPJUMKNIKXOLH-BEANVFONSA-N	C17H20O6	CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	176.8635035
Conchosin B|C09373	341.1006885	-1	[M+Na-2H]-	NQPJUMKNIKXOLH-BEANVFONSA-N	C17H20O6	CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	176.7859573
Conchosin B|C09373	365.1241885	-1	[M+HCOO]-	NQPJUMKNIKXOLH-BEANVFONSA-N	C17H20O6	CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	176.8311954
Confertiflorin|C09374	305.139424	-1	[M-H]-	VWBKXLDATRBPOE-VICSMPQUSA-N	C17H22O5	C[C@H]1C[C@@H]([C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C)OC(=O)C	Ambrosanolides and secoambrosanolides	175.8541415
Confertiflorin|C09374	327.121424	-1	[M+Na-2H]-	VWBKXLDATRBPOE-VICSMPQUSA-N	C17H22O5	C[C@H]1C[C@@H]([C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C)OC(=O)C	Ambrosanolides and secoambrosanolides	175.8328389
Confertiflorin|C09374	351.144924	-1	[M+HCOO]-	VWBKXLDATRBPOE-VICSMPQUSA-N	C17H22O5	C[C@H]1C[C@@H]([C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C)OC(=O)C	Ambrosanolides and secoambrosanolides	175.9362502
(+-)-Carnegine|C09375	220.134279	-1	[M-H]-	HRSIPKSSEVRSPG-VIFPVBQESA-N	C13H19NO2	C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC	Tetrahydroisoquinolines	156.7348834
(+-)-Carnegine|C09375	242.116279	-1	[M+Na-2H]-	HRSIPKSSEVRSPG-VIFPVBQESA-N	C13H19NO2	C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC	Tetrahydroisoquinolines	157.1436608
(+-)-Carnegine|C09375	266.139779	-1	[M+HCOO]-	HRSIPKSSEVRSPG-VIFPVBQESA-N	C13H19NO2	C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC	Tetrahydroisoquinolines	157.693055
Confertifolin|C09376	233.1546801	-1	[M-H]-	ZERYGJQXPPRRCW-SWLSCSKDSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C	Naphthofurans	162.8978629
Confertifolin|C09376	255.1366801	-1	[M+Na-2H]-	ZERYGJQXPPRRCW-SWLSCSKDSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C	Naphthofurans	163.0377144
Confertifolin|C09376	279.1601801	-1	[M+HCOO]-	ZERYGJQXPPRRCW-SWLSCSKDSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C	Naphthofurans	163.3014929
Caseadine|C09377	340.1554084	-1	[M-H]-	HXHKKYNHNQVAAX-HNNXBMFYSA-N	C20H23NO4	COC1=C(C2=C(CCN3[C@H]2CC4=CC(=C(C=C4C3)OC)OC)C=C1)O	Protoberberine alkaloids and derivatives	188.890883
Caseadine|C09377	362.1374084	-1	[M+Na-2H]-	HXHKKYNHNQVAAX-HNNXBMFYSA-N	C20H23NO4	COC1=C(C2=C(CCN3[C@H]2CC4=CC(=C(C=C4C3)OC)OC)C=C1)O	Protoberberine alkaloids and derivatives	188.7096583
Caseadine|C09377	386.1609084	-1	[M+HCOO]-	HXHKKYNHNQVAAX-HNNXBMFYSA-N	C20H23NO4	COC1=C(C2=C(CCN3[C@H]2CC4=CC(=C(C=C4C3)OC)OC)C=C1)O	Protoberberine alkaloids and derivatives	188.6577352
Confertin|C09378	247.1339447	-1	[M-H]-	DCKYPAZZUYXYTC-HBKJAXODSA-N	C15H20O3	C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2	Ambrosanolides and secoambrosanolides	163.6549118
Confertin|C09378	269.1159447	-1	[M+Na-2H]-	DCKYPAZZUYXYTC-HBKJAXODSA-N	C15H20O3	C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2	Ambrosanolides and secoambrosanolides	163.6048902
Confertin|C09378	293.1394447	-1	[M+HCOO]-	DCKYPAZZUYXYTC-HBKJAXODSA-N	C15H20O3	C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2	Ambrosanolides and secoambrosanolides	163.6626555
Coriamyrtin|C09379	277.1081238	-1	[M-H]-	BWWDLKVKPVKBGJ-TWMZOSGRSA-N	C15H18O5	CC(=C)[C@@H]1[C@@H]2C[C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C	Gamma butyrolactones	170.3253773
Coriamyrtin|C09379	299.0901238	-1	[M+Na-2H]-	BWWDLKVKPVKBGJ-TWMZOSGRSA-N	C15H18O5	CC(=C)[C@@H]1[C@@H]2C[C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C	Gamma butyrolactones	169.7376295
Coriamyrtin|C09379	323.1136238	-1	[M+HCOO]-	BWWDLKVKPVKBGJ-TWMZOSGRSA-N	C15H18O5	CC(=C)[C@@H]1[C@@H]2C[C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C	Gamma butyrolactones	169.2168152
Cassythine|C09380	340.1190229	-1	[M-H]-	FZXIOJQNDYKPCE-LBPRGKRZSA-N	C19H19NO5	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C(=C4CCN3)OC)OCO5)O	Aporphines	185.8838864
Cassythine|C09380	362.1010229	-1	[M+Na-2H]-	FZXIOJQNDYKPCE-LBPRGKRZSA-N	C19H19NO5	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C(=C4CCN3)OC)OCO5)O	Aporphines	185.3376238
Cassythine|C09380	386.1245229	-1	[M+HCOO]-	FZXIOJQNDYKPCE-LBPRGKRZSA-N	C19H19NO5	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C(=C4CCN3)OC)OCO5)O	Aporphines	184.8809574
Coronopilin|C09381	263.1288593	-1	[M-H]-	GEUJJEYGSRWXPC-JISBIHODSA-N	C15H20O4	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	165.9329821
Coronopilin|C09381	285.1108593	-1	[M+Na-2H]-	GEUJJEYGSRWXPC-JISBIHODSA-N	C15H20O4	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	165.8614275
Coronopilin|C09381	309.1343593	-1	[M+HCOO]-	GEUJJEYGSRWXPC-JISBIHODSA-N	C15H20O4	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	165.8988374
Costunolide|C09382	231.13903	-1	[M-H]-	HRYLQFBHBWLLLL-AHNJNIBGSA-N	C15H20O2	C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C	Germacranolides and derivatives	159.9318358
Costunolide|C09382	253.12103	-1	[M+Na-2H]-	HRYLQFBHBWLLLL-AHNJNIBGSA-N	C15H20O2	C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C	Germacranolides and derivatives	160.0708342
Costunolide|C09382	277.14453	-1	[M+HCOO]-	HRYLQFBHBWLLLL-AHNJNIBGSA-N	C15H20O2	C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C	Germacranolides and derivatives	160.3326554
alpha-Cyclocostunolide|C09383	231.13903	-1	[M-H]-	UHODXTMZSDNATP-SFDCQRBFSA-N	C15H20O2	CC1=CCC[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C	Eudesmanolides, secoeudesmanolides, and derivatives	161.7042868
alpha-Cyclocostunolide|C09383	253.12103	-1	[M+Na-2H]-	UHODXTMZSDNATP-SFDCQRBFSA-N	C15H20O2	CC1=CCC[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C	Eudesmanolides, secoeudesmanolides, and derivatives	161.6756011
alpha-Cyclocostunolide|C09383	277.14453	-1	[M+HCOO]-	UHODXTMZSDNATP-SFDCQRBFSA-N	C15H20O2	CC1=CCC[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C	Eudesmanolides, secoeudesmanolides, and derivatives	161.7555557
beta-Cyclocostunolide|C09384	231.13903	-1	[M-H]-	XUYAKPXYKQEFPD-SFDCQRBFSA-N	C15H20O2	C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	161.2817074
beta-Cyclocostunolide|C09384	253.12103	-1	[M+Na-2H]-	XUYAKPXYKQEFPD-SFDCQRBFSA-N	C15H20O2	C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	161.2911566
beta-Cyclocostunolide|C09384	277.14453	-1	[M+HCOO]-	XUYAKPXYKQEFPD-SFDCQRBFSA-N	C15H20O2	C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	161.4127296
Cynaropicrin|C09385	345.1343386	-1	[M-H]-	KHSCYOFDKADJDJ-NQLMQOPMSA-N	C19H22O6	C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO	Guaianolides and derivatives	181.6839837
Cynaropicrin|C09385	367.1163386	-1	[M+Na-2H]-	KHSCYOFDKADJDJ-NQLMQOPMSA-N	C19H22O6	C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO	Guaianolides and derivatives	181.6872144
Cynaropicrin|C09385	391.1398386	-1	[M+HCOO]-	KHSCYOFDKADJDJ-NQLMQOPMSA-N	C19H22O6	C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO	Guaianolides and derivatives	181.8271096
Damsin|C09386	247.1339447	-1	[M-H]-	HPJYKMSFRBJOSW-JHSUYXJUSA-N	C15H20O3	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	163.6615912
Damsin|C09386	269.1159447	-1	[M+Na-2H]-	HPJYKMSFRBJOSW-JHSUYXJUSA-N	C15H20O3	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	163.6122735
Damsin|C09386	293.1394447	-1	[M+HCOO]-	HPJYKMSFRBJOSW-JHSUYXJUSA-N	C15H20O3	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	163.6708275
Dehydrocostus lactone|C09387	229.12338	-1	[M-H]-	NETSQGRTUNRXEO-XUXIUFHCSA-N	C15H18O2	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C	Guaianolides and derivatives	158.7559313
Dehydrocostus lactone|C09387	251.10538	-1	[M+Na-2H]-	NETSQGRTUNRXEO-XUXIUFHCSA-N	C15H18O2	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C	Guaianolides and derivatives	158.5986294
Dehydrocostus lactone|C09387	275.12888	-1	[M+HCOO]-	NETSQGRTUNRXEO-XUXIUFHCSA-N	C15H18O2	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C	Guaianolides and derivatives	158.5336459
Deoxyelephantopin|C09388	343.1186885	-1	[M-H]-	JMUOPRSXUVOHFE-GZZMZBIISA-N	C19H20O6	C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2	Terpene lactones	183.7792329
Deoxyelephantopin|C09388	365.1006885	-1	[M+Na-2H]-	JMUOPRSXUVOHFE-GZZMZBIISA-N	C19H20O6	C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2	Terpene lactones	183.5683335
Deoxyelephantopin|C09388	389.1241885	-1	[M+HCOO]-	JMUOPRSXUVOHFE-GZZMZBIISA-N	C19H20O6	C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2	Terpene lactones	183.4738083
(+)-Cassythicine|C09389	324.1241082	-1	[M-H]-	MPWZJVCAMFAIGV-ZDUSSCGKSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3	Aporphines	183.7664658
(+)-Cassythicine|C09389	346.1061082	-1	[M+Na-2H]-	MPWZJVCAMFAIGV-ZDUSSCGKSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3	Aporphines	183.0846872
(+)-Cassythicine|C09389	370.1296082	-1	[M+HCOO]-	MPWZJVCAMFAIGV-ZDUSSCGKSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3	Aporphines	182.4766814
Cephaeline|C09390	465.275858	-1	[M-H]-	DTGZHCFJNDAHEN-OZEXIGSWSA-N	C28H38N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC	Emetine alkaloids	214.9442769
Cephaeline|C09390	487.257858	-1	[M+Na-2H]-	DTGZHCFJNDAHEN-OZEXIGSWSA-N	C28H38N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC	Emetine alkaloids	216.5437202
Cephaeline|C09390	511.281358	-1	[M+HCOO]-	DTGZHCFJNDAHEN-OZEXIGSWSA-N	C28H38N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC	Emetine alkaloids	218.4571769
Cepharanthine|C09391	605.2656872	-1	[M-H]-	YVPXVXANRNDGTA-WDYNHAJCSA-N	C37H38N2O6	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3	Lignans, neolignans and related compounds	231.3740337
Cepharanthine|C09391	627.2476872	-1	[M+Na-2H]-	YVPXVXANRNDGTA-WDYNHAJCSA-N	C37H38N2O6	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3	Lignans, neolignans and related compounds	232.7545827
Cepharanthine|C09391	651.2711872	-1	[M+HCOO]-	YVPXVXANRNDGTA-WDYNHAJCSA-N	C37H38N2O6	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3	Lignans, neolignans and related compounds	234.4276457
8-Deoxylactucin|C09392	259.0975591	-1	[M-H]-	NIYXMGSLECQTQT-BPNCWPANSA-N	C15H16O4	CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO	Gamma butyrolactones	162.9286053
8-Deoxylactucin|C09392	281.0795591	-1	[M+Na-2H]-	NIYXMGSLECQTQT-BPNCWPANSA-N	C15H16O4	CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO	Gamma butyrolactones	162.6473664
8-Deoxylactucin|C09392	305.1030591	-1	[M+HCOO]-	NIYXMGSLECQTQT-BPNCWPANSA-N	C15H16O4	CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO	Gamma butyrolactones	162.4523542
Corpaine|C09393	368.1139375	-1	[M-H]-	NVOAXRBBRLDXSC-VQTJNVASSA-N	C20H19NO6	CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC	Indanones	190.2711856
Corpaine|C09393	390.0959375	-1	[M+Na-2H]-	NVOAXRBBRLDXSC-VQTJNVASSA-N	C20H19NO6	CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC	Indanones	189.8895395
Corpaine|C09393	414.1194375	-1	[M+HCOO]-	NVOAXRBBRLDXSC-VQTJNVASSA-N	C20H19NO6	CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC	Indanones	189.617503
Deacetyleupaserrin|C09395	361.1656388	-1	[M-H]-	WQBVXCQSQYBGGT-OPDDCXCPSA-N	C20H26O6	C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/C[C@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C	Germacranolides and derivatives	188.6247527
Deacetyleupaserrin|C09395	383.1476388	-1	[M+Na-2H]-	WQBVXCQSQYBGGT-OPDDCXCPSA-N	C20H26O6	C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/C[C@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C	Germacranolides and derivatives	189.0588247
Deacetyleupaserrin|C09395	407.1711388	-1	[M+HCOO]-	WQBVXCQSQYBGGT-OPDDCXCPSA-N	C20H26O6	C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/C[C@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C	Germacranolides and derivatives	189.6751586
Dihydrogriesenin|C09396	261.1132092	-1	[M-H]-	QOWDVJAIJZLWBJ-UXOAXIEHSA-N	C15H18O4	C[C@@]12CCC3=CC[C@H]4[C@@H](C[C@]3(O1)CO2)OC(=O)C4=C	Oxepanes	168.3066819
Dihydrogriesenin|C09396	283.0952092	-1	[M+Na-2H]-	QOWDVJAIJZLWBJ-UXOAXIEHSA-N	C15H18O4	C[C@@]12CCC3=CC[C@H]4[C@@H](C[C@]3(O1)CO2)OC(=O)C4=C	Oxepanes	167.9652907
Dihydrogriesenin|C09396	307.1187092	-1	[M+HCOO]-	QOWDVJAIJZLWBJ-UXOAXIEHSA-N	C15H18O4	C[C@@]12CCC3=CC[C@H]4[C@@H](C[C@]3(O1)CO2)OC(=O)C4=C	Oxepanes	167.7153768
Dihydromikanolide|C09397	291.0873884	-1	[M-H]-	UOQXZMNXWXQCJU-XMOWUHPBSA-N	C15H16O6	C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O	Gamma butyrolactones	171.8737187
Dihydromikanolide|C09397	313.0693884	-1	[M+Na-2H]-	UOQXZMNXWXQCJU-XMOWUHPBSA-N	C15H16O6	C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O	Gamma butyrolactones	171.1843226
Dihydromikanolide|C09397	337.0928884	-1	[M+HCOO]-	UOQXZMNXWXQCJU-XMOWUHPBSA-N	C15H16O6	C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O	Gamma butyrolactones	170.555281
Cularicine|C09398	310.1084582	-1	[M-H]-	RUNKBNVIYGVBMW-LBPRGKRZSA-N	C18H17NO4	CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5	Cularin alkaloids and derivatives	179.6114601
Cularicine|C09398	332.0904582	-1	[M+Na-2H]-	RUNKBNVIYGVBMW-LBPRGKRZSA-N	C18H17NO4	CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5	Cularin alkaloids and derivatives	178.7638919
Cularicine|C09398	356.1139582	-1	[M+HCOO]-	RUNKBNVIYGVBMW-LBPRGKRZSA-N	C18H17NO4	CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5	Cularin alkaloids and derivatives	177.9733016
Drimenin|C09399	233.1546801	-1	[M-H]-	BQNSBENKJCLJGN-ZOWXZIJZSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C	Naphthofurans	162.307731
Drimenin|C09399	255.1366801	-1	[M+Na-2H]-	BQNSBENKJCLJGN-ZOWXZIJZSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C	Naphthofurans	162.4380705
Drimenin|C09399	279.1601801	-1	[M+HCOO]-	BQNSBENKJCLJGN-ZOWXZIJZSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C	Naphthofurans	162.690076
Cularidine|C09400	326.1397583	-1	[M-H]-	ITGZZZYNPULRNZ-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC	Cularin alkaloids and derivatives	184.972904
Cularidine|C09400	348.1217583	-1	[M+Na-2H]-	ITGZZZYNPULRNZ-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC	Cularin alkaloids and derivatives	184.5662068
Cularidine|C09400	372.1452583	-1	[M+HCOO]-	ITGZZZYNPULRNZ-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC	Cularin alkaloids and derivatives	184.2615784
Eleganin|C09401	433.1503826	-1	[M-H]-	RPCAPUZHOOCZMO-ALPYKIIRSA-N	C22H26O9	C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)[C@@H]3[C@@H](O3)/C(=C\[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO)C	Terpene lactones	199.7439588
Eleganin|C09401	455.1323826	-1	[M+Na-2H]-	RPCAPUZHOOCZMO-ALPYKIIRSA-N	C22H26O9	C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)[C@@H]3[C@@H](O3)/C(=C\[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO)C	Terpene lactones	200.3811334
Eleganin|C09401	479.1558826	-1	[M+HCOO]-	RPCAPUZHOOCZMO-ALPYKIIRSA-N	C22H26O9	C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)[C@@H]3[C@@H](O3)/C(=C\[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO)C	Terpene lactones	201.2288891
Elephantin|C09402	373.1292532	-1	[M-H]-	HSTUUCOYVIWGLJ-DXUAHVLSSA-N	C20H22O7	CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C	Tricarboxylic acids and derivatives	190.6608591
Elephantin|C09402	395.1112532	-1	[M+Na-2H]-	HSTUUCOYVIWGLJ-DXUAHVLSSA-N	C20H22O7	CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C	Tricarboxylic acids and derivatives	190.5795661
Elephantin|C09402	419.1347532	-1	[M+HCOO]-	HSTUUCOYVIWGLJ-DXUAHVLSSA-N	C20H22O7	CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C	Tricarboxylic acids and derivatives	190.6333652
Elephantopin|C09403	359.1136031	-1	[M-H]-	WIQOUTANBFOBPB-KIVXNUBRSA-N	C19H20O7	CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O	Tricarboxylic acids and derivatives	186.4344118
Elephantopin|C09403	381.0956031	-1	[M+Na-2H]-	WIQOUTANBFOBPB-KIVXNUBRSA-N	C19H20O7	CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O	Tricarboxylic acids and derivatives	186.1808827
Elephantopin|C09403	405.1191031	-1	[M+HCOO]-	WIQOUTANBFOBPB-KIVXNUBRSA-N	C19H20O7	CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O	Tricarboxylic acids and derivatives	186.0426113
Encelin|C09404	243.1026445	-1	[M-H]-	LXMUZMFQJGRVFW-NDPMZMCLSA-N	C15H16O3	C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	161.4957078
Encelin|C09404	265.0846445	-1	[M+Na-2H]-	LXMUZMFQJGRVFW-NDPMZMCLSA-N	C15H16O3	C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	161.2825911
Encelin|C09404	289.1081445	-1	[M+HCOO]-	LXMUZMFQJGRVFW-NDPMZMCLSA-N	C15H16O3	C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	161.1623189
Enhydrin|C09405	463.1609473	-1	[M-H]-	VCBNPTWPJQLHQN-FQAPAZNFSA-N	C23H28O10	C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C	Germacranolides and derivatives	207.7977591
Enhydrin|C09405	485.1429473	-1	[M+Na-2H]-	VCBNPTWPJQLHQN-FQAPAZNFSA-N	C23H28O10	C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C	Germacranolides and derivatives	208.605137
Enhydrin|C09405	509.1664473	-1	[M+HCOO]-	VCBNPTWPJQLHQN-FQAPAZNFSA-N	C23H28O10	C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C	Germacranolides and derivatives	209.6373979
Eremanthin|C09406	229.12338	-1	[M-H]-	BWRZDLYJNURUHS-XUXIUFHCSA-N	C15H18O2	CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C	Guaianolides and derivatives	159.1845241
Eremanthin|C09406	251.10538	-1	[M+Na-2H]-	BWRZDLYJNURUHS-XUXIUFHCSA-N	C15H18O2	CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C	Guaianolides and derivatives	159.0380392
Eremanthin|C09406	275.12888	-1	[M+HCOO]-	BWRZDLYJNURUHS-XUXIUFHCSA-N	C15H18O2	CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C	Guaianolides and derivatives	158.985015
Eremantholide A|C09407	347.1499887	-1	[M-H]-	LOILTCBRRAVDAF-ZMIPQNLBSA-N	C19H24O6	C/C/1=C/[C@@H]2[C@H]3[C@H](C[C@@]4(C(=O)C=C1O4)C)O[C@@]([C@]3(C(=O)O2)C)(C(C)C)O	Furofurans	189.4947347
Eremantholide A|C09407	369.1319887	-1	[M+Na-2H]-	LOILTCBRRAVDAF-ZMIPQNLBSA-N	C19H24O6	C/C/1=C/[C@@H]2[C@H]3[C@H](C[C@@]4(C(=O)C=C1O4)C)O[C@@]([C@]3(C(=O)O2)C)(C(C)C)O	Furofurans	189.5728146
Eremantholide A|C09407	393.1554887	-1	[M+HCOO]-	LOILTCBRRAVDAF-ZMIPQNLBSA-N	C19H24O6	C/C/1=C/[C@@H]2[C@H]3[C@H](C[C@@]4(C(=O)C=C1O4)C)O[C@@]([C@]3(C(=O)O2)C)(C(C)C)O	Furofurans	189.8001644
Eremofrullanolide|C09408	231.13903	-1	[M-H]-	OAPAQBTVYKCGMG-SUDQYYNISA-N	C15H20O2	C[C@H]1CCCC2=C[C@H]3[C@@H](C[C@]12C)C(=C)C(=O)O3	Terpene lactones	161.7658255
Eremofrullanolide|C09408	253.12103	-1	[M+Na-2H]-	OAPAQBTVYKCGMG-SUDQYYNISA-N	C15H20O2	C[C@H]1CCCC2=C[C@H]3[C@@H](C[C@]12C)C(=C)C(=O)O3	Terpene lactones	161.7846328
Eremofrullanolide|C09408	277.14453	-1	[M+HCOO]-	OAPAQBTVYKCGMG-SUDQYYNISA-N	C15H20O2	C[C@H]1CCCC2=C[C@H]3[C@@H](C[C@]12C)C(=C)C(=O)O3	Terpene lactones	161.9165883
Eremophilenolide|C09409	233.1546801	-1	[M-H]-	AEQDXSFIHGWHDV-XPGAZNKBSA-N	C15H22O2	C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@H]3C2)C)C	Terpene lactones	163.668088
Eremophilenolide|C09409	255.1366801	-1	[M+Na-2H]-	AEQDXSFIHGWHDV-XPGAZNKBSA-N	C15H22O2	C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@H]3C2)C)C	Terpene lactones	163.7590946
Eremophilenolide|C09409	279.1601801	-1	[M+HCOO]-	AEQDXSFIHGWHDV-XPGAZNKBSA-N	C15H22O2	C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@H]3C2)C)C	Terpene lactones	163.9717558
Cularimine|C09410	326.1397583	-1	[M-H]-	KTKYPZQQXSZXCE-ZDUSSCGKSA-N	C19H21NO4	COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1	Cularin alkaloids and derivatives	185.0178481
Cularimine|C09410	348.1217583	-1	[M+Na-2H]-	KTKYPZQQXSZXCE-ZDUSSCGKSA-N	C19H21NO4	COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1	Cularin alkaloids and derivatives	184.6934241
Cularimine|C09410	372.1452583	-1	[M+HCOO]-	KTKYPZQQXSZXCE-ZDUSSCGKSA-N	C19H21NO4	COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1	Cularin alkaloids and derivatives	184.4796615
Cularine|C09411	340.1554084	-1	[M-H]-	DTMXRZMJFCVJQS-AWEZNQCLSA-N	C20H23NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC	Cularin alkaloids and derivatives	189.8811937
Cularine|C09411	362.1374084	-1	[M+Na-2H]-	DTMXRZMJFCVJQS-AWEZNQCLSA-N	C20H23NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC	Cularin alkaloids and derivatives	189.6350634
Cularine|C09411	386.1609084	-1	[M+HCOO]-	DTMXRZMJFCVJQS-AWEZNQCLSA-N	C20H23NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC	Cularin alkaloids and derivatives	189.5104091
Erioflorin acetate|C09412	389.1605534	-1	[M-H]-	RXIZKFBTUOTBOZ-PTZLTHSXSA-N	C21H26O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Germacranolides and derivatives	195.1834997
Erioflorin acetate|C09412	411.1425534	-1	[M+Na-2H]-	RXIZKFBTUOTBOZ-PTZLTHSXSA-N	C21H26O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Germacranolides and derivatives	195.6446123
Erioflorin acetate|C09412	435.1660534	-1	[M+HCOO]-	RXIZKFBTUOTBOZ-PTZLTHSXSA-N	C21H26O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Germacranolides and derivatives	196.2951854
Erioflorin methacrylate|C09413	415.1762035	-1	[M-H]-	DFCLHINCVSRYBX-FVQSLUMHSA-N	C23H28O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C(=C)C)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Germacranolides and derivatives	202.3930754
Erioflorin methacrylate|C09413	437.1582035	-1	[M+Na-2H]-	DFCLHINCVSRYBX-FVQSLUMHSA-N	C23H28O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C(=C)C)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Germacranolides and derivatives	202.958675
Erioflorin methacrylate|C09413	461.1817035	-1	[M+HCOO]-	DFCLHINCVSRYBX-FVQSLUMHSA-N	C23H28O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C(=C)C)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Germacranolides and derivatives	203.7278149
Eriolangin|C09414	363.1812888	-1	[M-H]-	FCDRLRIIZKINNV-WLHXTXINSA-N	C20H28O6	C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCO)CO)OC(=O)C2=C	Terpene lactones	189.2269483
Eriolangin|C09414	385.1632888	-1	[M+Na-2H]-	FCDRLRIIZKINNV-WLHXTXINSA-N	C20H28O6	C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCO)CO)OC(=O)C2=C	Terpene lactones	189.8790454
Eriolangin|C09414	409.1867888	-1	[M+HCOO]-	FCDRLRIIZKINNV-WLHXTXINSA-N	C20H28O6	C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCO)CO)OC(=O)C2=C	Terpene lactones	190.7367393
Daphnandrine|C09415	593.2656872	-1	[M-H]-	REKCBEFSIKOPTD-IZLXSDGUSA-N	C36H38N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)O)OC	Lignans, neolignans and related compounds	232.7400993
Daphnandrine|C09415	615.2476872	-1	[M+Na-2H]-	REKCBEFSIKOPTD-IZLXSDGUSA-N	C36H38N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)O)OC	Lignans, neolignans and related compounds	234.2938161
Daphnandrine|C09415	639.2711872	-1	[M+HCOO]-	REKCBEFSIKOPTD-IZLXSDGUSA-N	C36H38N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)O)OC	Lignans, neolignans and related compounds	236.1535496
Eupachlorin|C09416	411.121581	-1	[M-H]-	VCAKAFVZYNRGKS-WBNZXOOCSA-N	C20H25ClO7	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)O)(CCl)O	Guaianolides and derivatives	193.6358634
Eupachlorin|C09416	433.103581	-1	[M+Na-2H]-	VCAKAFVZYNRGKS-WBNZXOOCSA-N	C20H25ClO7	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)O)(CCl)O	Guaianolides and derivatives	194.118719
Eupachlorin|C09416	457.127081	-1	[M+HCOO]-	VCAKAFVZYNRGKS-WBNZXOOCSA-N	C20H25ClO7	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)O)(CCl)O	Guaianolides and derivatives	194.7888806
Eupachlorin acetate|C09417	453.1321457	-1	[M-H]-	WVTMFOWXYVFVDE-UPVVJIFBSA-N	C22H27ClO8	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)OC(=O)C)(CCl)O	Guaianolides and derivatives	202.5126866
Eupachlorin acetate|C09417	475.1141457	-1	[M+Na-2H]-	WVTMFOWXYVFVDE-UPVVJIFBSA-N	C22H27ClO8	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)OC(=O)C)(CCl)O	Guaianolides and derivatives	203.3771849
Eupachlorin acetate|C09417	499.1376457	-1	[M+HCOO]-	WVTMFOWXYVFVDE-UPVVJIFBSA-N	C22H27ClO8	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)OC(=O)C)(CCl)O	Guaianolides and derivatives	204.4689825
Daphnoline|C09418	579.2500372	-1	[M-H]-	AKGWXHYTRBFUAD-SXOMAYOGSA-N	C35H36N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC	Lignans, neolignans and related compounds	229.7639748
Daphnoline|C09418	601.2320372	-1	[M+Na-2H]-	AKGWXHYTRBFUAD-SXOMAYOGSA-N	C35H36N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC	Lignans, neolignans and related compounds	231.0555966
Daphnoline|C09418	625.2555372	-1	[M+HCOO]-	AKGWXHYTRBFUAD-SXOMAYOGSA-N	C35H36N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC	Lignans, neolignans and related compounds	232.6303716
Dauricine|C09419	623.3126375	-1	[M-H]-	AQASRZOCERRGBL-ROJLCIKYSA-N	C38H44N2O6	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC	Benzylisoquinolines	237.5199943
Dauricine|C09419	645.2946375	-1	[M+Na-2H]-	AQASRZOCERRGBL-ROJLCIKYSA-N	C38H44N2O6	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC	Benzylisoquinolines	239.8513384
Dauricine|C09419	669.3181375	-1	[M+HCOO]-	AQASRZOCERRGBL-ROJLCIKYSA-N	C38H44N2O6	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC	Benzylisoquinolines	242.5549174
Emetamine|C09420	475.2602079	-1	[M-H]-	MBYXEBXZARTUSS-HMHJJOSWSA-N	C29H36N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC	Quinolizidines	218.5836798
Emetamine|C09420	497.2422079	-1	[M+Na-2H]-	MBYXEBXZARTUSS-HMHJJOSWSA-N	C29H36N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC	Quinolizidines	220.1751482
Emetamine|C09420	521.2657079	-1	[M+HCOO]-	MBYXEBXZARTUSS-HMHJJOSWSA-N	C29H36N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC	Quinolizidines	222.0799537
Emetine|C09421	479.2915081	-1	[M-H]-	AUVVAXYIELKVAI-CKBKHPSWSA-N	C29H40N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC	Emetine alkaloids	217.8253825
Emetine|C09421	501.2735081	-1	[M+Na-2H]-	AUVVAXYIELKVAI-CKBKHPSWSA-N	C29H40N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC	Emetine alkaloids	219.7105019
Emetine|C09421	525.2970081	-1	[M+HCOO]-	AUVVAXYIELKVAI-CKBKHPSWSA-N	C29H40N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC	Emetine alkaloids	221.935993
Erysonine|C09422	284.1291936	-1	[M-H]-	OOQFZQDSQKMUFW-GUYCJALGSA-N	C17H19NO3	COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O	Erythrinanes	172.7089187
Erysonine|C09422	306.1111936	-1	[M+Na-2H]-	OOQFZQDSQKMUFW-GUYCJALGSA-N	C17H19NO3	COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O	Erythrinanes	172.2120296
Erysonine|C09422	330.1346936	-1	[M+HCOO]-	OOQFZQDSQKMUFW-GUYCJALGSA-N	C17H19NO3	COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O	Erythrinanes	171.793708
Erysotrine|C09423	312.1604938	-1	[M-H]-	WXVSPYOOFCCEII-KXBFYZLASA-N	C19H23NO3	CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1	Erythrinanes	182.5678674
Erysotrine|C09423	334.1424938	-1	[M+Na-2H]-	WXVSPYOOFCCEII-KXBFYZLASA-N	C19H23NO3	CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1	Erythrinanes	182.3418861
Erysotrine|C09423	358.1659938	-1	[M+HCOO]-	WXVSPYOOFCCEII-KXBFYZLASA-N	C19H23NO3	CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1	Erythrinanes	182.2298576
Erythratidine|C09424	330.1710585	-1	[M-H]-	YUWBVDCNLWYPIU-IPELMVKDSA-N	C19H25NO4	CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC	Erythrinanes	185.0026661
Erythratidine|C09424	352.1530585	-1	[M+Na-2H]-	YUWBVDCNLWYPIU-IPELMVKDSA-N	C19H25NO4	CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC	Erythrinanes	184.9896429
Erythratidine|C09424	376.1765585	-1	[M+HCOO]-	YUWBVDCNLWYPIU-IPELMVKDSA-N	C19H25NO4	CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC	Erythrinanes	185.1137585
Eupachloroxin|C09425	427.1164956	-1	[M-H]-	ZKXZLEVGQXDZEP-ZDHOEGKISA-N	C20H25ClO8	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O	Guaianolides and derivatives	195.5861413
Eupachloroxin|C09425	449.0984956	-1	[M+Na-2H]-	ZKXZLEVGQXDZEP-ZDHOEGKISA-N	C20H25ClO8	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O	Guaianolides and derivatives	196.0051769
Eupachloroxin|C09425	473.1219956	-1	[M+HCOO]-	ZKXZLEVGQXDZEP-ZDHOEGKISA-N	C20H25ClO8	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O	Guaianolides and derivatives	196.6075504
Eschscholtzidine|C09426	338.1397583	-1	[M-H]-	YTZIQRTXKBDFKM-HOTGVXAUSA-N	C20H21NO4	CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4	Pavine alkaloids	188.3479714
Eschscholtzidine|C09426	360.1217583	-1	[M+Na-2H]-	YTZIQRTXKBDFKM-HOTGVXAUSA-N	C20H21NO4	CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4	Pavine alkaloids	187.8758769
Eschscholtzidine|C09426	384.1452583	-1	[M+HCOO]-	YTZIQRTXKBDFKM-HOTGVXAUSA-N	C20H21NO4	CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4	Pavine alkaloids	187.5024775
Eupacunin|C09427	403.1762035	-1	[M-H]-	LVPCBECJXWCROK-IYZBVFDJSA-N	C22H28O7	C/C=C(/C)\C(=O)O[C@@H]1/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)O)/C	Germacranolides and derivatives	198.8385099
Eupacunin|C09427	425.1582035	-1	[M+Na-2H]-	LVPCBECJXWCROK-IYZBVFDJSA-N	C22H28O7	C/C=C(/C)\C(=O)O[C@@H]1/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)O)/C	Germacranolides and derivatives	199.6186958
Eupacunin|C09427	449.1817035	-1	[M+HCOO]-	LVPCBECJXWCROK-IYZBVFDJSA-N	C22H28O7	C/C=C(/C)\C(=O)O[C@@H]1/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)O)/C	Germacranolides and derivatives	200.6199285
Eupacunolin|C09428	419.1711181	-1	[M-H]-	ZFUOPNBNUOUKMM-NDSOHZTDSA-N	C22H28O8	C/C=C(/C)\C(=O)O[C@@H]1/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)O)/C	Germacranolides and derivatives	199.1537244
Eupacunolin|C09428	441.1531181	-1	[M+Na-2H]-	ZFUOPNBNUOUKMM-NDSOHZTDSA-N	C22H28O8	C/C=C(/C)\C(=O)O[C@@H]1/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)O)/C	Germacranolides and derivatives	200.0683982
Eupacunolin|C09428	465.1766181	-1	[M+HCOO]-	ZFUOPNBNUOUKMM-NDSOHZTDSA-N	C22H28O8	C/C=C(/C)\C(=O)O[C@@H]1/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)O)/C	Germacranolides and derivatives	201.2171167
Eupacunoxin|C09429	419.1711181	-1	[M-H]-	QGXSKKOWDFZPIV-CXDYXSGLSA-N	C22H28O8	C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)O)/C	Germacranolides and derivatives	199.8699658
Eupacunoxin|C09429	441.1531181	-1	[M+Na-2H]-	QGXSKKOWDFZPIV-CXDYXSGLSA-N	C22H28O8	C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)O)/C	Germacranolides and derivatives	200.6948811
Eupacunoxin|C09429	465.1766181	-1	[M+HCOO]-	QGXSKKOWDFZPIV-CXDYXSGLSA-N	C22H28O8	C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)O)/C	Germacranolides and derivatives	201.7461409
Fagaridine|C09430	333.1006331	-1	[M-H]-	RSCIYYHIBVZXDI-UHFFFAOYSA-O	C20H16NO4	C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5	Phenanthridines and derivatives	185.9834384
Fagaridine|C09430	355.0826331	-1	[M+Na-2H]-	RSCIYYHIBVZXDI-UHFFFAOYSA-O	C20H16NO4	C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5	Phenanthridines and derivatives	185.4172848
Fagaridine|C09430	379.1061331	-1	[M+HCOO]-	RSCIYYHIBVZXDI-UHFFFAOYSA-O	C20H16NO4	C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5	Phenanthridines and derivatives	184.9410599
Eupaformonin|C09431	305.139424	-1	[M-H]-	UYVDDCCDZKMLBM-IGERJXIRSA-N	C17H22O5	C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C)OC(=O)C	Germacranolides and derivatives	175.979736
Eupaformonin|C09431	327.121424	-1	[M+Na-2H]-	UYVDDCCDZKMLBM-IGERJXIRSA-N	C17H22O5	C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C)OC(=O)C	Germacranolides and derivatives	176.1477466
Eupaformonin|C09431	351.144924	-1	[M+HCOO]-	UYVDDCCDZKMLBM-IGERJXIRSA-N	C17H22O5	C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C)OC(=O)C	Germacranolides and derivatives	176.4603349
Eupaformosanin|C09432	419.1711181	-1	[M-H]-	XYPJAWWDSQFSQA-OZZXCXKDSA-N	C22H28O8	C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C	Germacranolides and derivatives	198.5015873
Eupaformosanin|C09432	441.1531181	-1	[M+Na-2H]-	XYPJAWWDSQFSQA-OZZXCXKDSA-N	C22H28O8	C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C	Germacranolides and derivatives	199.411661
Eupaformosanin|C09432	465.1766181	-1	[M+HCOO]-	XYPJAWWDSQFSQA-OZZXCXKDSA-N	C22H28O8	C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C	Germacranolides and derivatives	200.5562066
Eupahyssopin|C09433	377.1605534	-1	[M-H]-	CWNJPEXNWXFLHM-RAMABSIPSA-N	C20H26O7	C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)CO	Germacranolides and derivatives	189.941814
Eupahyssopin|C09433	399.1425534	-1	[M+Na-2H]-	CWNJPEXNWXFLHM-RAMABSIPSA-N	C20H26O7	C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)CO	Germacranolides and derivatives	190.3367994
Eupahyssopin|C09433	423.1660534	-1	[M+HCOO]-	CWNJPEXNWXFLHM-RAMABSIPSA-N	C20H26O7	C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)CO	Germacranolides and derivatives	190.9137317
Euparotin|C09434	375.1449033	-1	[M-H]-	ADBOAFOIAMBXJT-WBNZXOOCSA-N	C20H24O7	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)O	Guaianolides and derivatives	189.2906119
Euparotin|C09434	397.1269033	-1	[M+Na-2H]-	ADBOAFOIAMBXJT-WBNZXOOCSA-N	C20H24O7	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)O	Guaianolides and derivatives	189.3690711
Euparotin|C09434	421.1504033	-1	[M+HCOO]-	ADBOAFOIAMBXJT-WBNZXOOCSA-N	C20H24O7	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)O	Guaianolides and derivatives	189.5958518
Euparotin acetate|C09435	417.155468	-1	[M-H]-	RGPNOZYPJYBPCP-UPVVJIFBSA-N	C22H26O8	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)OC(=O)C	Guaianolides and derivatives	197.8075331
Euparotin acetate|C09435	439.137468	-1	[M+Na-2H]-	RGPNOZYPJYBPCP-UPVVJIFBSA-N	C22H26O8	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)OC(=O)C	Guaianolides and derivatives	198.2645396
Euparotin acetate|C09435	463.160968	-1	[M+HCOO]-	RGPNOZYPJYBPCP-UPVVJIFBSA-N	C22H26O8	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)OC(=O)C	Guaianolides and derivatives	198.9111172
Eupaserrin|C09436	403.1762035	-1	[M-H]-	WTROTTYFRJDSKY-QKGVNLGISA-N	C22H28O7	C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C/C(=C/[C@H](C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C	Germacranolides and derivatives	198.0877003
Eupaserrin|C09436	425.1582035	-1	[M+Na-2H]-	WTROTTYFRJDSKY-QKGVNLGISA-N	C22H28O7	C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C/C(=C/[C@H](C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C	Germacranolides and derivatives	198.8183231
Eupaserrin|C09436	449.1817035	-1	[M+HCOO]-	WTROTTYFRJDSKY-QKGVNLGISA-N	C22H28O7	C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C/C(=C/[C@H](C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C	Germacranolides and derivatives	199.7646562
Eupatocunin|C09437	403.1762035	-1	[M-H]-	JWMHJIFDEKQJQY-RQTLWOOHSA-N	C22H28O7	C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(\[C@H](C/C=C(/C1O)\C)OC(=O)C)/C)OC(=O)C2=C	Germacranolides and derivatives	199.591354
Eupatocunin|C09437	425.1582035	-1	[M+Na-2H]-	JWMHJIFDEKQJQY-RQTLWOOHSA-N	C22H28O7	C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(\[C@H](C/C=C(/C1O)\C)OC(=O)C)/C)OC(=O)C2=C	Germacranolides and derivatives	200.2892097
Eupatocunin|C09437	449.1817035	-1	[M+HCOO]-	JWMHJIFDEKQJQY-RQTLWOOHSA-N	C22H28O7	C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(\[C@H](C/C=C(/C1O)\C)OC(=O)C)/C)OC(=O)C2=C	Germacranolides and derivatives	201.2008534
Fagaronine|C09438	349.1319333	-1	[M-H]-	OOKZVPUCASIEBL-UHFFFAOYSA-O	C21H20NO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)O)OC)OC)OC	Phenanthridines and derivatives	190.7119071
Fagaronine|C09438	371.1139333	-1	[M+Na-2H]-	OOKZVPUCASIEBL-UHFFFAOYSA-O	C21H20NO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)O)OC)OC)OC	Phenanthridines and derivatives	190.6159465
Fagaronine|C09438	395.1374333	-1	[M+HCOO]-	OOKZVPUCASIEBL-UHFFFAOYSA-O	C21H20NO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)O)OC)OC)OC	Phenanthridines and derivatives	190.6569664
Eupatocunoxin|C09439	419.1711181	-1	[M-H]-	UZTYOOVAPGOQDZ-FJQRKXEXSA-N	C22H28O8	C[C@@H]1[C@](O1)(C)C(=O)OC\2C([C@@H]3[C@@H](/C=C(\[C@H](C/C=C2\C)OC(=O)C)/C)OC(=O)C3=C)O	Germacranolides and derivatives	200.5452528
Eupatocunoxin|C09439	441.1531181	-1	[M+Na-2H]-	UZTYOOVAPGOQDZ-FJQRKXEXSA-N	C22H28O8	C[C@@H]1[C@](O1)(C)C(=O)OC\2C([C@@H]3[C@@H](/C=C(\[C@H](C/C=C2\C)OC(=O)C)/C)OC(=O)C3=C)O	Germacranolides and derivatives	201.2920453
Eupatocunoxin|C09439	465.1766181	-1	[M+HCOO]-	UZTYOOVAPGOQDZ-FJQRKXEXSA-N	C22H28O8	C[C@@H]1[C@](O1)(C)C(=O)OC\2C([C@@H]3[C@@H](/C=C(\[C@H](C/C=C2\C)OC(=O)C)/C)OC(=O)C3=C)O	Germacranolides and derivatives	202.2574261
Eupatolide|C09440	247.1339447	-1	[M-H]-	PDEJECFRCJOMEN-OURLZOILSA-N	C15H20O3	C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2	Germacranolides and derivatives	162.556859
Eupatolide|C09440	269.1159447	-1	[M+Na-2H]-	PDEJECFRCJOMEN-OURLZOILSA-N	C15H20O3	C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2	Germacranolides and derivatives	162.7037553
Eupatolide|C09440	293.1394447	-1	[M+HCOO]-	PDEJECFRCJOMEN-OURLZOILSA-N	C15H20O3	C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2	Germacranolides and derivatives	162.9775922
Fetidine|C09441	681.3181168	-1	[M-H]-	IBHSRCBKJMEBQB-VMPREFPWSA-N	C40H46N2O8	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC	Aporphines	252.7298405
Fetidine|C09441	703.3001168	-1	[M+Na-2H]-	IBHSRCBKJMEBQB-VMPREFPWSA-N	C40H46N2O8	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC	Aporphines	255.6942445
Fetidine|C09441	727.3236168	-1	[M+HCOO]-	IBHSRCBKJMEBQB-VMPREFPWSA-N	C40H46N2O8	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC	Aporphines	259.0753293
Eupatoriopicrin|C09442	361.1656388	-1	[M-H]-	VWJYWGYJIDQUEG-DKDOXNMLSA-N	C20H26O6	C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2	Germacranolides and derivatives	187.6809146
Eupatoriopicrin|C09442	383.1476388	-1	[M+Na-2H]-	VWJYWGYJIDQUEG-DKDOXNMLSA-N	C20H26O6	C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2	Germacranolides and derivatives	188.1147415
Eupatoriopicrin|C09442	407.1711388	-1	[M+HCOO]-	VWJYWGYJIDQUEG-DKDOXNMLSA-N	C20H26O6	C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2	Germacranolides and derivatives	188.7307653
Eupatoroxin|C09443	391.1398179	-1	[M-H]-	QUSNLLJZMPVTTC-ZDHOEGKISA-N	C20H24O8	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)O	Ambrosanolides and secoambrosanolides	191.6966996
Eupatoroxin|C09443	413.1218179	-1	[M+Na-2H]-	QUSNLLJZMPVTTC-ZDHOEGKISA-N	C20H24O8	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)O	Ambrosanolides and secoambrosanolides	191.6816495
Eupatoroxin|C09443	437.1453179	-1	[M+HCOO]-	QUSNLLJZMPVTTC-ZDHOEGKISA-N	C20H24O8	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)O	Ambrosanolides and secoambrosanolides	191.808669
Fumaricine|C09444	368.150323	-1	[M-H]-	QDNMFIYGVRUVCE-LEWJYISDSA-N	C21H23NO5	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC	Tetrahydroisoquinolines	193.8936931
Fumaricine|C09444	390.132323	-1	[M+Na-2H]-	QDNMFIYGVRUVCE-LEWJYISDSA-N	C21H23NO5	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC	Tetrahydroisoquinolines	193.671131
Fumaricine|C09444	414.155823	-1	[M+HCOO]-	QDNMFIYGVRUVCE-LEWJYISDSA-N	C21H23NO5	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC	Tetrahydroisoquinolines	193.5750881
Gigantine|C09445	236.1291936	-1	[M-H]-	HRJQUAXWKYISJC-QMMMGPOBSA-N	C13H19NO3	C[C@H]1C2=CC(=C(C(=C2CCN1C)O)OC)OC	Tetrahydroisoquinolines	159.4830504
Gigantine|C09445	258.1111936	-1	[M+Na-2H]-	HRJQUAXWKYISJC-QMMMGPOBSA-N	C13H19NO3	C[C@H]1C2=CC(=C(C(=C2CCN1C)O)OC)OC	Tetrahydroisoquinolines	159.8136971
Gigantine|C09445	282.1346936	-1	[M+HCOO]-	HRJQUAXWKYISJC-QMMMGPOBSA-N	C13H19NO3	C[C@H]1C2=CC(=C(C(=C2CCN1C)O)OC)OC	Tetrahydroisoquinolines	160.28114
Glaucine|C09446	354.1710585	-1	[M-H]-	RUZIUYOSRDWYQF-HNNXBMFYSA-N	C21H25NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC	Aporphines	194.131693
Glaucine|C09446	376.1530585	-1	[M+Na-2H]-	RUZIUYOSRDWYQF-HNNXBMFYSA-N	C21H25NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC	Aporphines	194.0740719
Glaucine|C09446	400.1765585	-1	[M+HCOO]-	RUZIUYOSRDWYQF-HNNXBMFYSA-N	C21H25NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC	Aporphines	194.1560001
Eupatundin|C09448	375.1449033	-1	[M-H]-	NFHWFFQENCGSQZ-VAGPNBDPSA-N	C20H24O7	C/C=C(/C)\C(=O)O[C@@H]1CC(=C)[C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O	Guaianolides and derivatives	189.4221844
Eupatundin|C09448	397.1269033	-1	[M+Na-2H]-	NFHWFFQENCGSQZ-VAGPNBDPSA-N	C20H24O7	C/C=C(/C)\C(=O)O[C@@H]1CC(=C)[C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O	Guaianolides and derivatives	189.504915
Eupatundin|C09448	421.1504033	-1	[M+HCOO]-	NFHWFFQENCGSQZ-VAGPNBDPSA-N	C20H24O7	C/C=C(/C)\C(=O)O[C@@H]1CC(=C)[C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O	Guaianolides and derivatives	189.7363339
Euponin|C09449	359.1499887	-1	[M-H]-	IWNYNBDVMJGLFZ-IUJWRRDJSA-N	C20H24O6	C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)CO	Germacranolides and derivatives	187.4507744
Euponin|C09449	381.1319887	-1	[M+Na-2H]-	IWNYNBDVMJGLFZ-IUJWRRDJSA-N	C20H24O6	C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)CO	Germacranolides and derivatives	187.4626459
Euponin|C09449	405.1554887	-1	[M+HCOO]-	IWNYNBDVMJGLFZ-IUJWRRDJSA-N	C20H24O6	C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)CO	Germacranolides and derivatives	187.6150237
Farinosin|C09450	261.1132092	-1	[M-H]-	CYMAWWCMMZZOTB-KJMJJSJTSA-N	C15H18O4	C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)[C@@](C(=O)O3)(C)O	Eudesmanolides, secoeudesmanolides, and derivatives	165.6026683
Farinosin|C09450	283.0952092	-1	[M+Na-2H]-	CYMAWWCMMZZOTB-KJMJJSJTSA-N	C15H18O4	C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)[C@@](C(=O)O3)(C)O	Eudesmanolides, secoeudesmanolides, and derivatives	165.4755633
Farinosin|C09450	307.1187092	-1	[M+HCOO]-	CYMAWWCMMZZOTB-KJMJJSJTSA-N	C15H18O4	C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)[C@@](C(=O)O3)(C)O	Eudesmanolides, secoeudesmanolides, and derivatives	165.4542457
Fastigilin B|C09451	361.1656388	-1	[M-H]-	DLISCHVYLYGCNV-HJDABSCOSA-N	C20H26O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C	Sesquiterpene lactones	188.7179356
Fastigilin B|C09451	383.1476388	-1	[M+Na-2H]-	DLISCHVYLYGCNV-HJDABSCOSA-N	C20H26O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C	Sesquiterpene lactones	188.9990792
Fastigilin B|C09451	407.1711388	-1	[M+HCOO]-	DLISCHVYLYGCNV-HJDABSCOSA-N	C20H26O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C	Sesquiterpene lactones	189.444894
Fastigilin C|C09452	359.1499887	-1	[M-H]-	QQEQKSVDPDNRRR-GQDZUWFTSA-N	C20H24O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H]([C@@H]1O)OC(=O)C3=C)OC(=O)C=C(C)C)C	Sesquiterpene lactones	187.7347597
Fastigilin C|C09452	381.1319887	-1	[M+Na-2H]-	QQEQKSVDPDNRRR-GQDZUWFTSA-N	C20H24O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H]([C@@H]1O)OC(=O)C3=C)OC(=O)C=C(C)C)C	Sesquiterpene lactones	187.8788587
Fastigilin C|C09452	405.1554887	-1	[M+HCOO]-	QQEQKSVDPDNRRR-GQDZUWFTSA-N	C20H24O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H]([C@@H]1O)OC(=O)C3=C)OC(=O)C=C(C)C)C	Sesquiterpene lactones	188.1738364
Florilenalin|C09453	263.1288593	-1	[M-H]-	RBLYUGWIFLXCPD-VZGVWICMSA-N	C15H20O4	C[C@]1(C[C@@H]([C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O)O	Guaianolides and derivatives	165.3068535
Florilenalin|C09453	285.1108593	-1	[M+Na-2H]-	RBLYUGWIFLXCPD-VZGVWICMSA-N	C15H20O4	C[C@]1(C[C@@H]([C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O)O	Guaianolides and derivatives	165.2316887
Florilenalin|C09453	309.1343593	-1	[M+HCOO]-	RBLYUGWIFLXCPD-VZGVWICMSA-N	C15H20O4	C[C@]1(C[C@@H]([C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O)O	Guaianolides and derivatives	165.2660746
Frullanolide|C09454	231.13903	-1	[M-H]-	PJPHIAMRKUNVSU-NJZAAPMLSA-N	C15H20O2	CC1=C2[C@H]3[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	161.9026037
Frullanolide|C09454	253.12103	-1	[M+Na-2H]-	PJPHIAMRKUNVSU-NJZAAPMLSA-N	C15H20O2	CC1=C2[C@H]3[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	161.9223698
Frullanolide|C09454	277.14453	-1	[M+HCOO]-	PJPHIAMRKUNVSU-NJZAAPMLSA-N	C15H20O2	CC1=C2[C@H]3[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	162.0554121
Gaillardin|C09455	305.139424	-1	[M-H]-	UTPGJEROJZHISI-DFGCRIRUSA-N	C17H22O5	CC1=C[C@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2	Guaianolides and derivatives	176.0067109
Gaillardin|C09455	327.121424	-1	[M+Na-2H]-	UTPGJEROJZHISI-DFGCRIRUSA-N	C17H22O5	CC1=C[C@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2	Guaianolides and derivatives	176.050232
Gaillardin|C09455	351.144924	-1	[M+HCOO]-	UTPGJEROJZHISI-DFGCRIRUSA-N	C17H22O5	CC1=C[C@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2	Guaianolides and derivatives	176.2265999
Geigerin|C09456	263.1288593	-1	[M-H]-	BFWXQSLJSDLIAA-GSGOXJSYSA-N	C15H20O4	C[C@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H](C3=C(C(=O)C[C@H]13)C)O	Sesquiterpene lactones	166.655264
Geigerin|C09456	285.1108593	-1	[M+Na-2H]-	BFWXQSLJSDLIAA-GSGOXJSYSA-N	C15H20O4	C[C@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H](C3=C(C(=O)C[C@H]13)C)O	Sesquiterpene lactones	166.6163338
Geigerin|C09456	309.1343593	-1	[M+HCOO]-	BFWXQSLJSDLIAA-GSGOXJSYSA-N	C15H20O4	C[C@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H](C3=C(C(=O)C[C@H]13)C)O	Sesquiterpene lactones	166.6907668
Glaziovine|C09457	296.1291936	-1	[M-H]-	PNJUPRNTSWJWAX-CYBMUJFWSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)O)OC	Proaporphines	177.092233
Glaziovine|C09457	318.1111936	-1	[M+Na-2H]-	PNJUPRNTSWJWAX-CYBMUJFWSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)O)OC	Proaporphines	176.6979818
Glaziovine|C09457	342.1346936	-1	[M+HCOO]-	PNJUPRNTSWJWAX-CYBMUJFWSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)O)OC	Proaporphines	176.3980469
Gyrocarpine|C09458	607.2813373	-1	[M-H]-	VXPVPAHQYCJDTP-URLMMPGGSA-N	C37H40N2O6	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)O	Lignans, neolignans and related compounds	236.7178268
Gyrocarpine|C09458	629.2633373	-1	[M+Na-2H]-	VXPVPAHQYCJDTP-URLMMPGGSA-N	C37H40N2O6	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)O	Lignans, neolignans and related compounds	238.3683688
Gyrocarpine|C09458	653.2868373	-1	[M+HCOO]-	VXPVPAHQYCJDTP-URLMMPGGSA-N	C37H40N2O6	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)O	Lignans, neolignans and related compounds	240.3341907
Hasubanonine|C09459	372.1816232	-1	[M-H]-	DXUSNRCTWFHYFS-LEWJYISDSA-N	C21H27NO5	CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC	Hasubanan alkaloids	194.514746
Hasubanonine|C09459	394.1636232	-1	[M+Na-2H]-	DXUSNRCTWFHYFS-LEWJYISDSA-N	C21H27NO5	CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC	Hasubanan alkaloids	194.8807655
Hasubanonine|C09459	418.1871232	-1	[M+HCOO]-	DXUSNRCTWFHYFS-LEWJYISDSA-N	C21H27NO5	CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC	Hasubanan alkaloids	195.425107
Heliamine|C09460	192.1029788	-1	[M-H]-	CEIXWJHURKEBMQ-UHFFFAOYSA-N	C11H15NO2	COC1=C(C=C2CNCCC2=C1)OC	Tetrahydroisoquinolines	146.1746105
Heliamine|C09460	214.0849788	-1	[M+Na-2H]-	CEIXWJHURKEBMQ-UHFFFAOYSA-N	C11H15NO2	COC1=C(C=C2CNCCC2=C1)OC	Tetrahydroisoquinolines	146.6752689
Heliamine|C09460	238.1084788	-1	[M+HCOO]-	CEIXWJHURKEBMQ-UHFFFAOYSA-N	C11H15NO2	COC1=C(C=C2CNCCC2=C1)OC	Tetrahydroisoquinolines	147.3129894
Hernandezine|C09461	651.3075521	-1	[M-H]-	FUZMQNZACIFDBL-KYJUHHDHSA-N	C39H44N2O7	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC	Tannins	249.5854782
Hernandezine|C09461	673.2895521	-1	[M+Na-2H]-	FUZMQNZACIFDBL-KYJUHHDHSA-N	C39H44N2O7	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC	Tannins	251.869929
Hernandezine|C09461	697.3130521	-1	[M+HCOO]-	FUZMQNZACIFDBL-KYJUHHDHSA-N	C39H44N2O7	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC	Tannins	254.5201246
(-)-alpha-Hydrastine|C09462	382.1295876	-1	[M-H]-	JZUTXVTYJDCMDU-RTBURBONSA-N	C21H21NO6	CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3	Phthalide isoquinolines	195.7726115
(-)-alpha-Hydrastine|C09462	404.1115876	-1	[M+Na-2H]-	JZUTXVTYJDCMDU-RTBURBONSA-N	C21H21NO6	CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3	Phthalide isoquinolines	195.5304571
(-)-alpha-Hydrastine|C09462	428.1350876	-1	[M+HCOO]-	JZUTXVTYJDCMDU-RTBURBONSA-N	C21H21NO6	CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3	Phthalide isoquinolines	195.4169826
Glaucolide A|C09463	463.1609473	-1	[M-H]-	DDRDDFBLSIAXPP-WMFJGPPASA-N	C23H28O10	CC(=C)C(=O)O[C@H]1C[C@@](C(=O)CC[C@@]2([C@H](O2)[C@@H]3C1=C(C(=O)O3)COC(=O)C)C)(C)OC(=O)C	Terpene lactones	208.6785921
Glaucolide A|C09463	485.1429473	-1	[M+Na-2H]-	DDRDDFBLSIAXPP-WMFJGPPASA-N	C23H28O10	CC(=C)C(=O)O[C@H]1C[C@@](C(=O)CC[C@@]2([C@H](O2)[C@@H]3C1=C(C(=O)O3)COC(=O)C)C)(C)OC(=O)C	Terpene lactones	209.6444218
Glaucolide A|C09463	509.1664473	-1	[M+HCOO]-	DDRDDFBLSIAXPP-WMFJGPPASA-N	C23H28O10	CC(=C)C(=O)O[C@H]1C[C@@](C(=O)CC[C@@]2([C@H](O2)[C@@H]3C1=C(C(=O)O3)COC(=O)C)C)(C)OC(=O)C	Terpene lactones	210.8497812
Ipecoside|C09464	564.2086258	-1	[M-H]-	QISXROCIXKXUPS-OWVLCBNUSA-N	C27H35NO12	CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O	Terpene glycosides	222.831762
Ipecoside|C09464	586.1906258	-1	[M+Na-2H]-	QISXROCIXKXUPS-OWVLCBNUSA-N	C27H35NO12	CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O	Terpene glycosides	224.8916029
Ipecoside|C09464	610.2141258	-1	[M+HCOO]-	QISXROCIXKXUPS-OWVLCBNUSA-N	C27H35NO12	CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O	Terpene glycosides	227.2958212
Glaucolide B|C09465	437.1452972	-1	[M-H]-	JNLNEIIZZQABDP-ZBWGKUOUSA-N	C21H26O10	CC(=O)OCC1=C2[C@H](C[C@@](C(=O)CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)(C)OC(=O)C)OC(=O)C	Terpene lactones	202.2891035
Glaucolide B|C09465	459.1272972	-1	[M+Na-2H]-	JNLNEIIZZQABDP-ZBWGKUOUSA-N	C21H26O10	CC(=O)OCC1=C2[C@H](C[C@@](C(=O)CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)(C)OC(=O)C)OC(=O)C	Terpene lactones	203.0374813
Glaucolide B|C09465	483.1507972	-1	[M+HCOO]-	JNLNEIIZZQABDP-ZBWGKUOUSA-N	C21H26O10	CC(=O)OCC1=C2[C@H](C[C@@](C(=O)CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)(C)OC(=O)C)OC(=O)C	Terpene lactones	204.00357
Glechomanolide|C09466	231.13903	-1	[M-H]-	SLGKCOCDZZQQLY-NXAIOARDSA-N	C15H20O2	C/C/1=C\CC2=C(C(=O)OC2C/C(=C/CC1)/C)C	Germacranolides and derivatives	160.1235399
Glechomanolide|C09466	253.12103	-1	[M+Na-2H]-	SLGKCOCDZZQQLY-NXAIOARDSA-N	C15H20O2	C/C/1=C\CC2=C(C(=O)OC2C/C(=C/CC1)/C)C	Germacranolides and derivatives	160.2032358
Glechomanolide|C09466	277.14453	-1	[M+HCOO]-	SLGKCOCDZZQQLY-NXAIOARDSA-N	C15H20O2	C/C/1=C\CC2=C(C(=O)OC2C/C(=C/CC1)/C)C	Germacranolides and derivatives	160.4003796
Goyazensolide|C09467	359.1136031	-1	[M-H]-	OTGBKMRHZRRKBB-OKMRAYSCSA-N	C19H20O7	CC(=C)C(=O)O[C@@H]1/C=C(\C2=CC(=O)[C@](O2)(C[C@H]3[C@H]1C(=C)C(=O)O3)C)/CO	Germacranolides and derivatives	185.492117
Goyazensolide|C09467	381.0956031	-1	[M+Na-2H]-	OTGBKMRHZRRKBB-OKMRAYSCSA-N	C19H20O7	CC(=C)C(=O)O[C@@H]1/C=C(\C2=CC(=O)[C@](O2)(C[C@H]3[C@H]1C(=C)C(=O)O3)C)/CO	Germacranolides and derivatives	185.4860368
Goyazensolide|C09467	405.1191031	-1	[M+HCOO]-	OTGBKMRHZRRKBB-OKMRAYSCSA-N	C19H20O7	CC(=C)C(=O)O[C@@H]1/C=C(\C2=CC(=O)[C@](O2)(C[C@H]3[C@H]1C(=C)C(=O)O3)C)/CO	Germacranolides and derivatives	185.6180643
Gradolide|C09468	445.2231537	-1	[M-H]-	BCRODGCGQKENCQ-SHQNSFORSA-N	C25H34O7	C/C=C(/C)\C(=O)O[C@H]1C[C@]([C@H]2CC=C([C@H]2[C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)/C(=C\C)/C)C)(C)O	Guaianolides and derivatives	209.332015
Gradolide|C09468	467.2051537	-1	[M+Na-2H]-	BCRODGCGQKENCQ-SHQNSFORSA-N	C25H34O7	C/C=C(/C)\C(=O)O[C@H]1C[C@]([C@H]2CC=C([C@H]2[C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)/C(=C\C)/C)C)(C)O	Guaianolides and derivatives	210.3833163
Gradolide|C09468	491.2286537	-1	[M+HCOO]-	BCRODGCGQKENCQ-SHQNSFORSA-N	C25H34O7	C/C=C(/C)\C(=O)O[C@H]1C[C@]([C@H]2CC=C([C@H]2[C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)/C(=C\C)/C)C)(C)O	Guaianolides and derivatives	211.682977
Graminiliatrin|C09469	433.1503826	-1	[M-H]-	CENDVHAKXFHGQA-ZVKKVVLCSA-N	C22H26O9	C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]3[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@]5([C@@H]([C@H]3O)O5)C	Ambrosanolides and secoambrosanolides	198.4266318
Graminiliatrin|C09469	455.1323826	-1	[M+Na-2H]-	CENDVHAKXFHGQA-ZVKKVVLCSA-N	C22H26O9	C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]3[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@]5([C@@H]([C@H]3O)O5)C	Ambrosanolides and secoambrosanolides	198.8389947
Graminiliatrin|C09469	479.1558826	-1	[M+HCOO]-	CENDVHAKXFHGQA-ZVKKVVLCSA-N	C22H26O9	C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]3[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@]5([C@@H]([C@H]3O)O5)C	Ambrosanolides and secoambrosanolides	199.4391552
Granilin|C09470	263.1288593	-1	[M-H]-	ZEIYNPAINVEWGP-NQHOMTGGSA-N	C15H20O4	C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	166.0070649
Granilin|C09470	285.1108593	-1	[M+Na-2H]-	ZEIYNPAINVEWGP-NQHOMTGGSA-N	C15H20O4	C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	165.9312862
Granilin|C09470	309.1343593	-1	[M+HCOO]-	ZEIYNPAINVEWGP-NQHOMTGGSA-N	C15H20O4	C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3	Eudesmanolides, secoeudesmanolides, and derivatives	165.9673599
Asebogenin|C09471	287.0924737	-1	[M-H]-	UPXIBKPHJYQSGP-UHFFFAOYSA-N	C16H16O5	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O	2'-Hydroxy-dihydrochalcones	169.0320766
Asebogenin|C09471	309.0744737	-1	[M+Na-2H]-	UPXIBKPHJYQSGP-UHFFFAOYSA-N	C16H16O5	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O	2'-Hydroxy-dihydrochalcones	168.8775912
Asebogenin|C09471	333.0979737	-1	[M+HCOO]-	UPXIBKPHJYQSGP-UHFFFAOYSA-N	C16H16O5	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O	2'-Hydroxy-dihydrochalcones	168.8423276
Grosshemin|C09472	261.1132092	-1	[M-H]-	YGMIBVIKXJJQQJ-MSOSQAFRSA-N	C15H18O4	C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O	Guaianolides and derivatives	163.9491766
Grosshemin|C09472	283.0952092	-1	[M+Na-2H]-	YGMIBVIKXJJQQJ-MSOSQAFRSA-N	C15H18O4	C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O	Guaianolides and derivatives	163.7552011
Grosshemin|C09472	307.1187092	-1	[M+HCOO]-	YGMIBVIKXJJQQJ-MSOSQAFRSA-N	C15H18O4	C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O	Guaianolides and derivatives	163.6570539
Helenalin|C09473	261.1132092	-1	[M-H]-	ZVLOPMNVFLSSAA-XEPQRQSNSA-N	C15H18O4	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2	Sesquiterpene lactones	164.4431656
Helenalin|C09473	283.0952092	-1	[M+Na-2H]-	ZVLOPMNVFLSSAA-XEPQRQSNSA-N	C15H18O4	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2	Sesquiterpene lactones	164.2759814
Helenalin|C09473	307.1187092	-1	[M+HCOO]-	ZVLOPMNVFLSSAA-XEPQRQSNSA-N	C15H18O4	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2	Sesquiterpene lactones	164.2072252
Heliangin|C09474	361.1656388	-1	[M-H]-	DZTWAOVNNLDWNH-AUWKULLQSA-N	C20H26O6	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C	Germacranolides and derivatives	189.7661378
Heliangin|C09474	383.1476388	-1	[M+Na-2H]-	DZTWAOVNNLDWNH-AUWKULLQSA-N	C20H26O6	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C	Germacranolides and derivatives	190.0959884
Heliangin|C09474	407.1711388	-1	[M+HCOO]-	DZTWAOVNNLDWNH-AUWKULLQSA-N	C20H26O6	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C	Germacranolides and derivatives	190.599305
7alpha-Hydroxydehydrocostus lactone|C09476	245.1182946	-1	[M-H]-	ZTYPRVNFNKGSDK-RMRHIDDWSA-N	C15H18O3	C=C1CC[C@@]2([C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C)O	Guaianolides and derivatives	161.133829
7alpha-Hydroxydehydrocostus lactone|C09476	267.1002946	-1	[M+Na-2H]-	ZTYPRVNFNKGSDK-RMRHIDDWSA-N	C15H18O3	C=C1CC[C@@]2([C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C)O	Guaianolides and derivatives	160.9458992
7alpha-Hydroxydehydrocostus lactone|C09476	291.1237946	-1	[M+HCOO]-	ZTYPRVNFNKGSDK-RMRHIDDWSA-N	C15H18O3	C=C1CC[C@@]2([C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C)O	Guaianolides and derivatives	160.8508593
Hydroxyvernolide|C09477	377.1241678	-1	[M-H]-	VPZCNCFYAPSUAL-LQLHESBKSA-N	C19H22O8	C=C1[C@@H]2[C@H](C[C@]34[C@H](O3)CC/C(=C/[C@H]2OC1=O)/CO[C@H]4O)OC(=O)C(=C)CO	Beta hydroxy acids and derivatives	187.2515332
Hydroxyvernolide|C09477	399.1061678	-1	[M+Na-2H]-	VPZCNCFYAPSUAL-LQLHESBKSA-N	C19H22O8	C=C1[C@@H]2[C@H](C[C@]34[C@H](O3)CC/C(=C/[C@H]2OC1=O)/CO[C@H]4O)OC(=O)C(=C)CO	Beta hydroxy acids and derivatives	187.161552
Hydroxyvernolide|C09477	423.1296678	-1	[M+HCOO]-	VPZCNCFYAPSUAL-LQLHESBKSA-N	C19H22O8	C=C1[C@@H]2[C@H](C[C@]34[C@H](O3)CC/C(=C/[C@H]2OC1=O)/CO[C@H]4O)OC(=O)C(=C)CO	Beta hydroxy acids and derivatives	187.2058175
Auriculoside|C09478	449.1452972	-1	[M-H]-	IJMWYFHXJWRHQH-PSWNVJQFSA-N	C22H26O10	COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O	Flavonoid O-glycosides	202.6187799
Auriculoside|C09478	471.1272972	-1	[M+Na-2H]-	IJMWYFHXJWRHQH-PSWNVJQFSA-N	C22H26O10	COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O	Flavonoid O-glycosides	203.3877557
Auriculoside|C09478	495.1507972	-1	[M+HCOO]-	IJMWYFHXJWRHQH-PSWNVJQFSA-N	C22H26O10	COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O	Flavonoid O-glycosides	204.3864492
Betagarin|C09479	327.0873884	-1	[M-H]-	IHPVFYLOGNNZLA-ZDUSSCGKSA-N	C18H16O6	COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC	5-O-methylated flavonoids	180.6882856
Betagarin|C09479	349.0693884	-1	[M+Na-2H]-	IHPVFYLOGNNZLA-ZDUSSCGKSA-N	C18H16O6	COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC	5-O-methylated flavonoids	180.1061223
Betagarin|C09479	373.0928884	-1	[M+HCOO]-	IHPVFYLOGNNZLA-ZDUSSCGKSA-N	C18H16O6	COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC	5-O-methylated flavonoids	179.6102524
Hymenoflorin|C09480	279.1237739	-1	[M-H]-	CZSKPULURGIUQE-BOLSYAAGSA-N	C15H20O5	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(C(=O)O2)(CO)O	Ambrosanolides and secoambrosanolides	167.9863848
Hymenoflorin|C09480	301.1057739	-1	[M+Na-2H]-	CZSKPULURGIUQE-BOLSYAAGSA-N	C15H20O5	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(C(=O)O2)(CO)O	Ambrosanolides and secoambrosanolides	167.8506189
Hymenoflorin|C09480	325.1292739	-1	[M+HCOO]-	CZSKPULURGIUQE-BOLSYAAGSA-N	C15H20O5	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(C(=O)O2)(CO)O	Ambrosanolides and secoambrosanolides	167.8208089
Hymenolin|C09481	263.1288593	-1	[M-H]-	OYBKYXUMZIXQDT-JWXRIFBJSA-N	C15H20O4	C[C@H]1CC[C@H]2[C@H](C(=O)O[C@H]2[C@]3([C@]1(C=CC3=O)O)C)C	Ambrosanolides and secoambrosanolides	166.2776934
Hymenolin|C09481	285.1108593	-1	[M+Na-2H]-	OYBKYXUMZIXQDT-JWXRIFBJSA-N	C15H20O4	C[C@H]1CC[C@H]2[C@H](C(=O)O[C@H]2[C@]3([C@]1(C=CC3=O)O)C)C	Ambrosanolides and secoambrosanolides	166.2233306
Hymenolin|C09481	309.1343593	-1	[M+HCOO]-	OYBKYXUMZIXQDT-JWXRIFBJSA-N	C15H20O4	C[C@H]1CC[C@H]2[C@H](C(=O)O[C@H]2[C@]3([C@]1(C=CC3=O)O)C)C	Ambrosanolides and secoambrosanolides	166.2796161
Hymenoxon|C09482	281.139424	-1	[M-H]-	PYINVOHSOZSEPB-DKGLCQEFSA-N	C15H22O5	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2	Oxanes	170.3064212
Hymenoxon|C09482	303.121424	-1	[M+Na-2H]-	PYINVOHSOZSEPB-DKGLCQEFSA-N	C15H22O5	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2	Oxanes	170.3428026
Hymenoxon|C09482	327.144924	-1	[M+HCOO]-	PYINVOHSOZSEPB-DKGLCQEFSA-N	C15H22O5	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2	Oxanes	170.5073368
Inulicin|C09483	307.1550741	-1	[M-H]-	QKVABRCMWRXFAF-HMTTWLPMSA-N	C17H24O5	C[C@H]1[C@H]([C@H]2[C@@H](CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O	Terpene lactones	177.5468181
Inulicin|C09483	329.1370741	-1	[M+Na-2H]-	QKVABRCMWRXFAF-HMTTWLPMSA-N	C17H24O5	C[C@H]1[C@H]([C@H]2[C@@H](CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O	Terpene lactones	177.9871607
Inulicin|C09483	353.1605741	-1	[M+HCOO]-	QKVABRCMWRXFAF-HMTTWLPMSA-N	C17H24O5	C[C@H]1[C@H]([C@H]2[C@@H](CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O	Terpene lactones	178.6043694
Isoalantolactone|C09484	231.13903	-1	[M-H]-	CVUANYCQTOGILD-QVHKTLOISA-N	C15H20O2	C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C	Eudesmanolides, secoeudesmanolides, and derivatives	161.2514928
Isoalantolactone|C09484	253.12103	-1	[M+Na-2H]-	CVUANYCQTOGILD-QVHKTLOISA-N	C15H20O2	C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C	Eudesmanolides, secoeudesmanolides, and derivatives	161.2709258
Isoalantolactone|C09484	277.14453	-1	[M+HCOO]-	CVUANYCQTOGILD-QVHKTLOISA-N	C15H20O2	C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C	Eudesmanolides, secoeudesmanolides, and derivatives	161.4034173
Isohelenol|C09485	277.1081238	-1	[M-H]-	HNDYFBSTNFZJEB-JMLQNSIWSA-N	C15H18O5	C[C@@H]1C[C@@H]2C(=C(C(=O)O2)CO)[C@@H]([C@]3([C@H]1C=CC3=O)C)O	Terpene lactones	166.8218322
Isohelenol|C09485	299.0901238	-1	[M+Na-2H]-	HNDYFBSTNFZJEB-JMLQNSIWSA-N	C15H18O5	C[C@@H]1C[C@@H]2C(=C(C(=O)O2)CO)[C@@H]([C@]3([C@H]1C=CC3=O)C)O	Terpene lactones	166.6050139
Isohelenol|C09485	323.1136238	-1	[M+HCOO]-	HNDYFBSTNFZJEB-JMLQNSIWSA-N	C15H18O5	C[C@@H]1C[C@@H]2C(=C(C(=O)O2)CO)[C@@H]([C@]3([C@H]1C=CC3=O)C)O	Terpene lactones	166.4851428
Isomontanolide|C09486	405.1918535	-1	[M-H]-	LCVDISRHEKGNOL-TVCRMXSMSA-N	C22H30O7	C/C=C(/C)\C(=O)O[C@H]1C[C@]([C@H]2CC=C([C@H]2[C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)C)C)(C)O	Guaianolides and derivatives	198.7277708
Isomontanolide|C09486	427.1738535	-1	[M+Na-2H]-	LCVDISRHEKGNOL-TVCRMXSMSA-N	C22H30O7	C/C=C(/C)\C(=O)O[C@H]1C[C@]([C@H]2CC=C([C@H]2[C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)C)C)(C)O	Guaianolides and derivatives	199.4200589
Isomontanolide|C09486	451.1973535	-1	[M+HCOO]-	LCVDISRHEKGNOL-TVCRMXSMSA-N	C22H30O7	C/C=C(/C)\C(=O)O[C@H]1C[C@]([C@H]2CC=C([C@H]2[C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)C)C)(C)O	Guaianolides and derivatives	200.321945
Ivalin|C09488	247.1339447	-1	[M-H]-	OVIILQQKQPCQTF-GGAZOKNXSA-N	C15H20O3	C[C@]12C[C@H](CC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O	Eudesmanolides, secoeudesmanolides, and derivatives	163.8104955
Ivalin|C09488	269.1159447	-1	[M+Na-2H]-	OVIILQQKQPCQTF-GGAZOKNXSA-N	C15H20O3	C[C@]12C[C@H](CC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O	Eudesmanolides, secoeudesmanolides, and derivatives	163.7902996
Ivalin|C09488	293.1394447	-1	[M+HCOO]-	OVIILQQKQPCQTF-GGAZOKNXSA-N	C15H20O3	C[C@]12C[C@H](CC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O	Eudesmanolides, secoeudesmanolides, and derivatives	163.8840058
Lactucin|C09489	275.0924737	-1	[M-H]-	VJQAFLAZRVKAKM-VZLIPTOUSA-N	C15H16O5	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO	Gamma butyrolactones	165.0564448
Lactucin|C09489	297.0744737	-1	[M+Na-2H]-	VJQAFLAZRVKAKM-VZLIPTOUSA-N	C15H16O5	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO	Gamma butyrolactones	164.7313146
Lactucin|C09489	321.0979737	-1	[M+HCOO]-	VJQAFLAZRVKAKM-VZLIPTOUSA-N	C15H16O5	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO	Gamma butyrolactones	164.4914498
Lactupicrin|C09490	409.1292532	-1	[M-H]-	UMVSOHBRAQTGQI-XGARDCMYSA-N	C23H22O7	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO	1-hydroxy-2-unsubstituted benzenoids	194.2944697
Lactupicrin|C09490	431.1112532	-1	[M+Na-2H]-	UMVSOHBRAQTGQI-XGARDCMYSA-N	C23H22O7	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO	1-hydroxy-2-unsubstituted benzenoids	194.4185615
Lactupicrin|C09490	455.1347532	-1	[M+HCOO]-	UMVSOHBRAQTGQI-XGARDCMYSA-N	C23H22O7	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO	1-hydroxy-2-unsubstituted benzenoids	194.7018077
Laserolide|C09491	389.1969389	-1	[M-H]-	YWZRKODHWXAKHS-QNKWTIDMSA-N	C22H30O6	C/C=C(/C)\C(=O)O[C@]1([C@@H]2[C@H](C/C(=C/CC/C(=C/[C@@H]2OC1=O)/C)/C)OC(=O)C)C	Germacranolides and derivatives	199.5382612
Laserolide|C09491	411.1789389	-1	[M+Na-2H]-	YWZRKODHWXAKHS-QNKWTIDMSA-N	C22H30O6	C/C=C(/C)\C(=O)O[C@]1([C@@H]2[C@H](C/C(=C/CC/C(=C/[C@@H]2OC1=O)/C)/C)OC(=O)C)C	Germacranolides and derivatives	200.1940791
Laserolide|C09491	435.2024389	-1	[M+HCOO]-	YWZRKODHWXAKHS-QNKWTIDMSA-N	C22H30O6	C/C=C(/C)\C(=O)O[C@]1([C@@H]2[C@H](C/C(=C/CC/C(=C/[C@@H]2OC1=O)/C)/C)OC(=O)C)C	Germacranolides and derivatives	201.0580745
Laurenobiolide|C09492	289.1445094	-1	[M-H]-	ORJVLIMAQARNOU-SYQXSARVSA-N	C17H22O4	C/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)C	Germacranolides and derivatives	173.7209516
Laurenobiolide|C09492	311.1265094	-1	[M+Na-2H]-	ORJVLIMAQARNOU-SYQXSARVSA-N	C17H22O4	C/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)C	Germacranolides and derivatives	173.8211281
Laurenobiolide|C09492	335.1500094	-1	[M+HCOO]-	ORJVLIMAQARNOU-SYQXSARVSA-N	C17H22O4	C/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)C	Germacranolides and derivatives	174.0557864
Liatrin|C09493	417.155468	-1	[M-H]-	PVBVYSOUXOHMEA-ACUBEUJWSA-N	C22H26O8	C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C[C@@]2(C=C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C	Tricarboxylic acids and derivatives	199.8435085
Liatrin|C09493	439.137468	-1	[M+Na-2H]-	PVBVYSOUXOHMEA-ACUBEUJWSA-N	C22H26O8	C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C[C@@]2(C=C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C	Tricarboxylic acids and derivatives	200.4151372
Liatrin|C09493	463.160968	-1	[M+HCOO]-	PVBVYSOUXOHMEA-ACUBEUJWSA-N	C22H26O8	C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C[C@@]2(C=C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C	Tricarboxylic acids and derivatives	201.1886698
Ligulatin B|C09494	305.139424	-1	[M-H]-	BDTUWJXMQGOJIJ-AUPGVYSRSA-N	C17H22O5	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)COC(=O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	175.1877162
Ligulatin B|C09494	327.121424	-1	[M+Na-2H]-	BDTUWJXMQGOJIJ-AUPGVYSRSA-N	C17H22O5	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)COC(=O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	175.1406296
Ligulatin B|C09494	351.144924	-1	[M+HCOO]-	BDTUWJXMQGOJIJ-AUPGVYSRSA-N	C17H22O5	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)COC(=O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	175.2158445
Linderane|C09495	259.0975591	-1	[M-H]-	KBMSVODXFLAQNJ-DXGHHDSJSA-N	C15H16O4	C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O	1,4-dioxanes	165.6331727
Linderane|C09495	281.0795591	-1	[M+Na-2H]-	KBMSVODXFLAQNJ-DXGHHDSJSA-N	C15H16O4	C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O	1,4-dioxanes	165.0154903
Linderane|C09495	305.1030591	-1	[M+HCOO]-	KBMSVODXFLAQNJ-DXGHHDSJSA-N	C15H16O4	C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O	1,4-dioxanes	164.4563926
Lipiferolide|C09497	305.139424	-1	[M-H]-	ODYJJNFWFYUXSS-CTSUEIOESA-N	C17H22O5	C/C/1=C\CC[C@@]2(C(O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C	Germacranolides and derivatives	177.0445332
Lipiferolide|C09497	327.121424	-1	[M+Na-2H]-	ODYJJNFWFYUXSS-CTSUEIOESA-N	C17H22O5	C/C/1=C\CC[C@@]2(C(O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C	Germacranolides and derivatives	177.0092313
Lipiferolide|C09497	351.144924	-1	[M+HCOO]-	ODYJJNFWFYUXSS-CTSUEIOESA-N	C17H22O5	C/C/1=C\CC[C@@]2(C(O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C	Germacranolides and derivatives	177.0996192
Ludovicin A|C09498	263.1288593	-1	[M-H]-	OAWNDSFRANSMHG-PDIQHLCYSA-N	C15H20O4	C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@]4([C@H](O4)C[C@@H]2O)C)OC(=O)C3=C	Eudesmanolides, secoeudesmanolides, and derivatives	167.8116034
Ludovicin A|C09498	285.1108593	-1	[M+Na-2H]-	OAWNDSFRANSMHG-PDIQHLCYSA-N	C15H20O4	C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@]4([C@H](O4)C[C@@H]2O)C)OC(=O)C3=C	Eudesmanolides, secoeudesmanolides, and derivatives	167.5293431
Ludovicin A|C09498	309.1343593	-1	[M+HCOO]-	OAWNDSFRANSMHG-PDIQHLCYSA-N	C15H20O4	C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@]4([C@H](O4)C[C@@H]2O)C)OC(=O)C3=C	Eudesmanolides, secoeudesmanolides, and derivatives	167.3398335
Matricin|C09499	305.139424	-1	[M-H]-	SYTRJRUSWMMZLV-VQGWEXQJSA-N	C17H22O5	C[C@H]1[C@@H]2[C@H](CC(=C3C=C[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C)OC(=O)C	Gamma butyrolactones	176.2015607
Matricin|C09499	327.121424	-1	[M+Na-2H]-	SYTRJRUSWMMZLV-VQGWEXQJSA-N	C17H22O5	C[C@H]1[C@@H]2[C@H](CC(=C3C=C[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C)OC(=O)C	Gamma butyrolactones	176.2077021
Matricin|C09499	351.144924	-1	[M+HCOO]-	SYTRJRUSWMMZLV-VQGWEXQJSA-N	C17H22O5	C[C@H]1[C@@H]2[C@H](CC(=C3C=C[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C)OC(=O)C	Gamma butyrolactones	176.3410368
Melampodin A|C09500	419.1347325	-1	[M-H]-	ZFFQDPLDTMMAKO-PORRQQDQSA-N	C21H24O9	C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H](/C=C(/[C@H]4[C@H](O4)/C=C(\[C@@H]2O)/C(=O)OC)\C)OC(=O)C3=C	Germacranolides and derivatives	198.3016395
Melampodin A|C09500	441.1167325	-1	[M+Na-2H]-	ZFFQDPLDTMMAKO-PORRQQDQSA-N	C21H24O9	C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H](/C=C(/[C@H]4[C@H](O4)/C=C(\[C@@H]2O)/C(=O)OC)\C)OC(=O)C3=C	Germacranolides and derivatives	198.6297778
Melampodin A|C09500	465.1402325	-1	[M+HCOO]-	ZFFQDPLDTMMAKO-PORRQQDQSA-N	C21H24O9	C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H](/C=C(/[C@H]4[C@H](O4)/C=C(\[C@@H]2O)/C(=O)OC)\C)OC(=O)C3=C	Germacranolides and derivatives	199.1354201
Melampodinin|C09501	521.1664266	-1	[M-H]-	MMVDOOAKJHDAMB-FINAXWQVSA-N	C25H30O12	C/C/1=C\[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\[C@@H]3[C@H]1O3)/C(=O)OC)OC(=O)C)OC(=O)[C@@](C)([C@H](C)OC(=O)C)O)C(=C)C(=O)O2	Germacranolides and derivatives	218.8828045
Melampodinin|C09501	543.1484266	-1	[M+Na-2H]-	MMVDOOAKJHDAMB-FINAXWQVSA-N	C25H30O12	C/C/1=C\[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\[C@@H]3[C@H]1O3)/C(=O)OC)OC(=O)C)OC(=O)[C@@](C)([C@H](C)OC(=O)C)O)C(=C)C(=O)O2	Germacranolides and derivatives	220.4074031
Melampodinin|C09501	567.1719266	-1	[M+HCOO]-	MMVDOOAKJHDAMB-FINAXWQVSA-N	C25H30O12	C/C/1=C\[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\[C@@H]3[C@H]1O3)/C(=O)OC)OC(=O)C)OC(=O)[C@@](C)([C@H](C)OC(=O)C)O)C(=C)C(=O)O2	Germacranolides and derivatives	222.222805
Mellitoxin|C09502	309.0979531	-1	[M-H]-	DWCJGLPGZULWPZ-GEETXFABSA-N	C15H18O7	CC(=C)C1([C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O)O	Gamma butyrolactones	174.6779253
Mellitoxin|C09502	331.0799531	-1	[M+Na-2H]-	DWCJGLPGZULWPZ-GEETXFABSA-N	C15H18O7	CC(=C)C1([C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O)O	Gamma butyrolactones	174.0181479
Mellitoxin|C09502	355.1034531	-1	[M+HCOO]-	DWCJGLPGZULWPZ-GEETXFABSA-N	C15H18O7	CC(=C)C1([C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O)O	Gamma butyrolactones	173.4243937
Mexicanin E|C09503	231.1026445	-1	[M-H]-	GQOWVFHMXITOCQ-QWRHMFJTSA-N	C14H16O3	C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2	Gamma butyrolactones	157.5874489
Mexicanin E|C09503	253.0846445	-1	[M+Na-2H]-	GQOWVFHMXITOCQ-QWRHMFJTSA-N	C14H16O3	C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2	Gamma butyrolactones	157.4290007
Mexicanin E|C09503	277.1081445	-1	[M+HCOO]-	GQOWVFHMXITOCQ-QWRHMFJTSA-N	C14H16O3	C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2	Gamma butyrolactones	157.3616424
Broussin|C09505	255.1026445	-1	[M-H]-	JTPMXGZHRQYFTB-HNNXBMFYSA-N	C16H16O3	COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O	4'-O-methylated flavonoids	165.0537099
Broussin|C09505	277.0846445	-1	[M+Na-2H]-	JTPMXGZHRQYFTB-HNNXBMFYSA-N	C16H16O3	COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O	4'-O-methylated flavonoids	164.6422494
Broussin|C09505	301.1081445	-1	[M+HCOO]-	JTPMXGZHRQYFTB-HNNXBMFYSA-N	C16H16O3	COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O	4'-O-methylated flavonoids	164.3187624
Michelenolide|C09506	263.1288593	-1	[M-H]-	ZNURDDCKOFUOKI-NMAMFNKQSA-N	C15H20O4	C[C@@]12CC[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC[C@H]1O2)C)OC(=O)C3=C	Terpene lactones	168.1448234
Michelenolide|C09506	285.1108593	-1	[M+Na-2H]-	ZNURDDCKOFUOKI-NMAMFNKQSA-N	C15H20O4	C[C@@]12CC[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC[C@H]1O2)C)OC(=O)C3=C	Terpene lactones	167.8669411
Michelenolide|C09506	309.1343593	-1	[M+HCOO]-	ZNURDDCKOFUOKI-NMAMFNKQSA-N	C15H20O4	C[C@@]12CC[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC[C@H]1O2)C)OC(=O)C3=C	Terpene lactones	167.6823009
Micheliolide|C09507	247.1339447	-1	[M-H]-	RDJAFOWISVMOJY-PWNZVWSESA-N	C15H20O3	CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O	Gamma butyrolactones	163.4600384
Micheliolide|C09507	269.1159447	-1	[M+Na-2H]-	RDJAFOWISVMOJY-PWNZVWSESA-N	C15H20O3	CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O	Gamma butyrolactones	163.4175323
Micheliolide|C09507	293.1394447	-1	[M+HCOO]-	RDJAFOWISVMOJY-PWNZVWSESA-N	C15H20O3	CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O	Gamma butyrolactones	163.4833992
Microhelenin A|C09508	261.1132092	-1	[M-H]-	UAYKGHBWLFRCCG-CBPBZNKLSA-N	C15H18O4	C[C@@H]1C[C@@H]2[C@H](C[C@@]34[C@H]1[C@@H](CC3=O)OC4)C(=C)C(=O)O2	Oxanes	165.5415984
Microhelenin A|C09508	283.0952092	-1	[M+Na-2H]-	UAYKGHBWLFRCCG-CBPBZNKLSA-N	C15H18O4	C[C@@H]1C[C@@H]2[C@H](C[C@@]34[C@H]1[C@@H](CC3=O)OC4)C(=C)C(=O)O2	Oxanes	165.1280574
Microhelenin A|C09508	307.1187092	-1	[M+HCOO]-	UAYKGHBWLFRCCG-CBPBZNKLSA-N	C15H18O4	C[C@@H]1C[C@@H]2[C@H](C[C@@]34[C@H]1[C@@H](CC3=O)OC4)C(=C)C(=O)O2	Oxanes	164.7912136
Microhelenin C|C09509	345.1707241	-1	[M-H]-	KUPPZVXLWANEJJ-YFVRYKHXSA-N	C20H26O5	C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C	Sesquiterpene lactones	187.0477504
Microhelenin C|C09509	367.1527241	-1	[M+Na-2H]-	KUPPZVXLWANEJJ-YFVRYKHXSA-N	C20H26O5	C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C	Sesquiterpene lactones	187.2418765
Microhelenin C|C09509	391.1762241	-1	[M+HCOO]-	KUPPZVXLWANEJJ-YFVRYKHXSA-N	C20H26O5	C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C	Sesquiterpene lactones	187.5909262
Microlenin|C09510	493.2231537	-1	[M-H]-	DYQPBOQOSSSYTE-YRZOVCRWSA-N	C29H34O7	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)[C@]4(CC5CC(=O)[C@]46[C@@H]5[C@@H](C[C@@H]7[C@H](C6)C(=C)C(=O)O7)C)C(=O)O2	Sesquiterpene lactones	213.1680459
Microlenin|C09510	515.2051537	-1	[M+Na-2H]-	DYQPBOQOSSSYTE-YRZOVCRWSA-N	C29H34O7	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)[C@]4(CC5CC(=O)[C@]46[C@@H]5[C@@H](C[C@@H]7[C@H](C6)C(=C)C(=O)O7)C)C(=O)O2	Sesquiterpene lactones	214.2467277
Microlenin|C09510	539.2286537	-1	[M+HCOO]-	DYQPBOQOSSSYTE-YRZOVCRWSA-N	C29H34O7	C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)[C@]4(CC5CC(=O)[C@]46[C@@H]5[C@@H](C[C@@H]7[C@H](C6)C(=C)C(=O)O7)C)C(=O)O2	Sesquiterpene lactones	215.5850805
Mikanolide|C09511	289.0717383	-1	[M-H]-	JRZGAAFGODYEEA-ATNXOXLHSA-N	C15H14O6	C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3	Gamma butyrolactones	170.1157141
Mikanolide|C09511	311.0537383	-1	[M+Na-2H]-	JRZGAAFGODYEEA-ATNXOXLHSA-N	C15H14O6	C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3	Gamma butyrolactones	169.3154614
Mikanolide|C09511	335.0772383	-1	[M+HCOO]-	JRZGAAFGODYEEA-ATNXOXLHSA-N	C15H14O6	C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3	Gamma butyrolactones	168.5637219
Molephantin|C09512	345.1343386	-1	[M-H]-	LXINRHXYVUTAMQ-UKKSPWLWSA-N	C19H22O6	C/C/1=C\C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)/C	Germacranolides and derivatives	184.5202156
Molephantin|C09512	367.1163386	-1	[M+Na-2H]-	LXINRHXYVUTAMQ-UKKSPWLWSA-N	C19H22O6	C/C/1=C\C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)/C	Germacranolides and derivatives	184.6572205
Molephantin|C09512	391.1398386	-1	[M+HCOO]-	LXINRHXYVUTAMQ-UKKSPWLWSA-N	C19H22O6	C/C/1=C\C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)/C	Germacranolides and derivatives	184.9428801
Molephantinin|C09513	359.1499887	-1	[M-H]-	VUURQISRHJCAJY-CXRMMEALSA-N	C20H24O6	C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C	Germacranolides and derivatives	189.0327643
Molephantinin|C09513	381.1319887	-1	[M+Na-2H]-	VUURQISRHJCAJY-CXRMMEALSA-N	C20H24O6	C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C	Germacranolides and derivatives	189.320919
Molephantinin|C09513	405.1554887	-1	[M+HCOO]-	VUURQISRHJCAJY-CXRMMEALSA-N	C20H24O6	C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C	Germacranolides and derivatives	189.775894
Multigilin|C09514	359.1499887	-1	[M-H]-	UQFKZAAOUCMTRM-NMEMHIFPSA-N	C20H24O6	C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H]([C@@H]([C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)O)OC(=O)C2=C	Sesquiterpene lactones	187.5983532
Multigilin|C09514	381.1319887	-1	[M+Na-2H]-	UQFKZAAOUCMTRM-NMEMHIFPSA-N	C20H24O6	C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H]([C@@H]([C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)O)OC(=O)C2=C	Sesquiterpene lactones	187.7449437
Multigilin|C09514	405.1554887	-1	[M+HCOO]-	UQFKZAAOUCMTRM-NMEMHIFPSA-N	C20H24O6	C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H]([C@@H]([C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)O)OC(=O)C2=C	Sesquiterpene lactones	188.0426514
Multiradiatin|C09515	357.1343386	-1	[M-H]-	AUJNARNSAAQNAK-WWHLYTOASA-N	C20H22O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C	Sesquiterpene lactones	187.3986884
Multiradiatin|C09515	379.1163386	-1	[M+Na-2H]-	AUJNARNSAAQNAK-WWHLYTOASA-N	C20H22O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C	Sesquiterpene lactones	187.4183282
Multiradiatin|C09515	403.1398386	-1	[M+HCOO]-	AUJNARNSAAQNAK-WWHLYTOASA-N	C20H22O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C	Sesquiterpene lactones	187.5763135
Multistatin|C09516	357.1343386	-1	[M-H]-	YPIMMVOHCVOXKT-SHJUBZLESA-N	C20H22O6	C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C	Sesquiterpene lactones	187.2676113
Multistatin|C09516	379.1163386	-1	[M+Na-2H]-	YPIMMVOHCVOXKT-SHJUBZLESA-N	C20H22O6	C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C	Sesquiterpene lactones	187.2915979
Multistatin|C09516	403.1398386	-1	[M+HCOO]-	YPIMMVOHCVOXKT-SHJUBZLESA-N	C20H22O6	C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C	Sesquiterpene lactones	187.4543338
Niveusin C|C09517	377.1605534	-1	[M-H]-	WGVJNQGTZSPMCY-BZHZVRAUSA-N	C20H26O7	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C	Terpene lactones	191.9245257
Niveusin C|C09517	399.1425534	-1	[M+Na-2H]-	WGVJNQGTZSPMCY-BZHZVRAUSA-N	C20H26O7	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C	Terpene lactones	192.3011034
Niveusin C|C09517	423.1660534	-1	[M+HCOO]-	WGVJNQGTZSPMCY-BZHZVRAUSA-N	C20H26O7	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C	Terpene lactones	192.85604
Nobilin|C09518	345.1707241	-1	[M-H]-	QFINJHBXXJQKPB-YVRWQVCISA-N	C20H26O5	C/C=C(/C)\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C	Germacranolides and derivatives	188.1309932
Nobilin|C09518	367.1527241	-1	[M+Na-2H]-	QFINJHBXXJQKPB-YVRWQVCISA-N	C20H26O5	C/C=C(/C)\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C	Germacranolides and derivatives	188.4133974
Nobilin|C09518	391.1762241	-1	[M+HCOO]-	QFINJHBXXJQKPB-YVRWQVCISA-N	C20H26O5	C/C=C(/C)\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C	Germacranolides and derivatives	188.8625126
Oblongolide|C09519	219.13903	-1	[M-H]-	ZSRQNNNSHRCNQE-HNRZYHPDSA-N	C14H20O2	C[C@H]1CC[C@H]2[C@H](C1)C=C[C@H]3[C@@]2(C(=O)OC3)C	Naphthofurans	158.7931279
Oblongolide|C09519	241.12103	-1	[M+Na-2H]-	ZSRQNNNSHRCNQE-HNRZYHPDSA-N	C14H20O2	C[C@H]1CC[C@H]2[C@H](C1)C=C[C@H]3[C@@]2(C(=O)OC3)C	Naphthofurans	158.9048374
Oblongolide|C09519	265.14453	-1	[M+HCOO]-	ZSRQNNNSHRCNQE-HNRZYHPDSA-N	C14H20O2	C[C@H]1CC[C@H]2[C@H](C1)C=C[C@H]3[C@@]2(C(=O)OC3)C	Naphthofurans	159.1350744
Onopordopicrin|C09520	347.1499887	-1	[M-H]-	NOZAJYKZMCFNFG-WULVTUHRSA-N	C19H24O6	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	183.463452
Onopordopicrin|C09520	369.1319887	-1	[M+Na-2H]-	NOZAJYKZMCFNFG-WULVTUHRSA-N	C19H24O6	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	183.7780536
Onopordopicrin|C09520	393.1554887	-1	[M+HCOO]-	NOZAJYKZMCFNFG-WULVTUHRSA-N	C19H24O6	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	184.2607997
Orizabin|C09521	365.1605534	-1	[M-H]-	RHVYFOFKEZHFKR-GIKWLFIVSA-N	C19H26O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2	Terpene lactones	188.9416436
Orizabin|C09521	387.1425534	-1	[M+Na-2H]-	RHVYFOFKEZHFKR-GIKWLFIVSA-N	C19H26O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2	Terpene lactones	189.2728041
Orizabin|C09521	411.1660534	-1	[M+HCOO]-	RHVYFOFKEZHFKR-GIKWLFIVSA-N	C19H26O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2	Terpene lactones	189.7755235
Ovatifolin|C09522	305.139424	-1	[M-H]-	XFJQSSRNKXJHCG-KZTFHYRBSA-N	C17H22O5	C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/COC(=O)C)O)C(=C)C(=O)O2	Germacranolides and derivatives	175.4053355
Ovatifolin|C09522	327.121424	-1	[M+Na-2H]-	XFJQSSRNKXJHCG-KZTFHYRBSA-N	C17H22O5	C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/COC(=O)C)O)C(=C)C(=O)O2	Germacranolides and derivatives	175.6079522
Ovatifolin|C09522	351.144924	-1	[M+HCOO]-	XFJQSSRNKXJHCG-KZTFHYRBSA-N	C17H22O5	C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/COC(=O)C)O)C(=C)C(=O)O2	Germacranolides and derivatives	175.9594347
Parthenin|C09523	261.1132092	-1	[M-H]-	LLQCRTZROWMVOL-JISBIHODSA-N	C15H18O4	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	164.6152071
Parthenin|C09523	283.0952092	-1	[M+Na-2H]-	LLQCRTZROWMVOL-JISBIHODSA-N	C15H18O4	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	164.4532774
Parthenin|C09523	307.1187092	-1	[M+HCOO]-	LLQCRTZROWMVOL-JISBIHODSA-N	C15H18O4	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	164.3903036
Broussonin C|C09524	311.1652448	-1	[M-H]-	HTNHTFRNGHVXBF-UHFFFAOYSA-N	C20H24O3	CC(=CCC1=C(C=CC(=C1)CCCC2=CC(=CC(=C2)O)O)O)C	NA	180.4826247
Broussonin C|C09524	333.1472448	-1	[M+Na-2H]-	HTNHTFRNGHVXBF-UHFFFAOYSA-N	C20H24O3	CC(=CCC1=C(C=CC(=C1)CCCC2=CC(=CC(=C2)O)O)O)C	NA	180.5523933
Broussonin C|C09524	357.1707448	-1	[M+HCOO]-	HTNHTFRNGHVXBF-UHFFFAOYSA-N	C20H24O3	CC(=CCC1=C(C=CC(=C1)CCCC2=CC(=CC(=C2)O)O)O)C	NA	180.7789402
Paucin|C09525	467.1922475	-1	[M-H]-	GUDGKGBWXIZDPA-ZOWPBZTMSA-N	C23H32O10	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2	Ambrosanolides and secoambrosanolides	202.9711756
Paucin|C09525	489.1742475	-1	[M+Na-2H]-	GUDGKGBWXIZDPA-ZOWPBZTMSA-N	C23H32O10	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2	Ambrosanolides and secoambrosanolides	204.0585049
Paucin|C09525	513.1977475	-1	[M+HCOO]-	GUDGKGBWXIZDPA-ZOWPBZTMSA-N	C23H32O10	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2	Ambrosanolides and secoambrosanolides	205.399021
1-Peroxyferolide|C09526	337.1292532	-1	[M-H]-	IHYLMNWQQGXGJT-TYVJZBCKSA-N	C17H22O7	CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OO	Terpene lactones	180.8269135
1-Peroxyferolide|C09526	359.1112532	-1	[M+Na-2H]-	IHYLMNWQQGXGJT-TYVJZBCKSA-N	C17H22O7	CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OO	Terpene lactones	180.8657334
1-Peroxyferolide|C09526	383.1347532	-1	[M+HCOO]-	IHYLMNWQQGXGJT-TYVJZBCKSA-N	C17H22O7	CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OO	Terpene lactones	181.042971
Phantomolin|C09527	373.1656388	-1	[M-H]-	YNGLXZUKGYZCFL-YUZMFRNZSA-N	C21H26O6	CCO[C@@]12/C=C(\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C	Ketals	194.2489749
Phantomolin|C09527	395.1476388	-1	[M+Na-2H]-	YNGLXZUKGYZCFL-YUZMFRNZSA-N	C21H26O6	CCO[C@@]12/C=C(\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C	Ketals	194.4394176
Phantomolin|C09527	419.1711388	-1	[M+HCOO]-	YNGLXZUKGYZCFL-YUZMFRNZSA-N	C21H26O6	CCO[C@@]12/C=C(\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C	Ketals	194.7925857
Picrotin|C09528	309.0979531	-1	[M-H]-	RYEFFICCPKWYML-QCGISDTRSA-N	C15H18O7	C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	Furopyrans	175.5312942
Picrotin|C09528	331.0799531	-1	[M+Na-2H]-	RYEFFICCPKWYML-QCGISDTRSA-N	C15H18O7	C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	Furopyrans	174.9130572
Picrotin|C09528	355.1034531	-1	[M+HCOO]-	RYEFFICCPKWYML-QCGISDTRSA-N	C15H18O7	C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	Furopyrans	174.3648566
Picrotoxinin|C09529	291.0873884	-1	[M-H]-	PIMZUZSSNYHVCU-YKWPQBAZSA-N	C15H16O6	CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C	Furopyrans	171.4865188
Picrotoxinin|C09529	313.0693884	-1	[M+Na-2H]-	PIMZUZSSNYHVCU-YKWPQBAZSA-N	C15H16O6	CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C	Furopyrans	170.7957322
Picrotoxinin|C09529	337.0928884	-1	[M+HCOO]-	PIMZUZSSNYHVCU-YKWPQBAZSA-N	C15H16O6	CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C	Furopyrans	170.1639013
Pleniradin|C09530	263.1288593	-1	[M-H]-	VNPALOJXXXSTCR-VZGVWICMSA-N	C15H20O4	CC1=C[C@@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2	Guaianolides and derivatives	165.7951713
Pleniradin|C09530	285.1108593	-1	[M+Na-2H]-	VNPALOJXXXSTCR-VZGVWICMSA-N	C15H20O4	CC1=C[C@@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2	Guaianolides and derivatives	165.7447374
Pleniradin|C09530	309.1343593	-1	[M+HCOO]-	VNPALOJXXXSTCR-VZGVWICMSA-N	C15H20O4	CC1=C[C@@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2	Guaianolides and derivatives	165.8062783
Plenolin|C09531	263.1288593	-1	[M-H]-	ICKWITMQEROMDG-ZIXXKTFOSA-N	C15H20O4	C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O	Sesquiterpene lactones	166.1103442
Plenolin|C09531	285.1108593	-1	[M+Na-2H]-	ICKWITMQEROMDG-ZIXXKTFOSA-N	C15H20O4	C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O	Sesquiterpene lactones	166.0488182
Plenolin|C09531	309.1343593	-1	[M+HCOO]-	ICKWITMQEROMDG-ZIXXKTFOSA-N	C15H20O4	C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O	Sesquiterpene lactones	166.0972355
Polhovolide|C09532	435.2024182	-1	[M-H]-	YNZANXMCWKBMJS-JMFNMADFSA-N	C23H32O8	CC1=CC[C@@H]2[C@@H]1[C@H]3[C@@H]([C@H](C[C@]2(C)OC(=O)C)OC(=O)C(C)C)[C@](C(=O)O3)(C)OC(=O)C	Guaianolides and derivatives	204.4545987
Polhovolide|C09532	457.1844182	-1	[M+Na-2H]-	YNZANXMCWKBMJS-JMFNMADFSA-N	C23H32O8	CC1=CC[C@@H]2[C@@H]1[C@H]3[C@@H]([C@H](C[C@]2(C)OC(=O)C)OC(=O)C(C)C)[C@](C(=O)O3)(C)OC(=O)C	Guaianolides and derivatives	205.4351205
Polhovolide|C09532	481.2079182	-1	[M+HCOO]-	YNZANXMCWKBMJS-JMFNMADFSA-N	C23H32O8	CC1=CC[C@@H]2[C@@H]1[C@H]3[C@@H]([C@H](C[C@]2(C)OC(=O)C)OC(=O)C(C)C)[C@](C(=O)O3)(C)OC(=O)C	Guaianolides and derivatives	206.6539637
Provincialin|C09533	517.2078976	-1	[M-H]-	RQCXPCGOVWKZCE-UUFJRKJUSA-N	C27H34O10	C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C	Germacranolides and derivatives	217.7500829
Provincialin|C09533	539.1898976	-1	[M+Na-2H]-	RQCXPCGOVWKZCE-UUFJRKJUSA-N	C27H34O10	C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C	Germacranolides and derivatives	219.6684468
Provincialin|C09533	563.2133976	-1	[M+HCOO]-	RQCXPCGOVWKZCE-UUFJRKJUSA-N	C27H34O10	C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C	Germacranolides and derivatives	221.9167165
Pseudoivalin|C09534	247.1339447	-1	[M-H]-	CLYBLORMANTURF-RGCMKSIDSA-N	C15H20O3	CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O	Gamma butyrolactones	163.4182844
Pseudoivalin|C09534	269.1159447	-1	[M+Na-2H]-	CLYBLORMANTURF-RGCMKSIDSA-N	C15H20O3	CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O	Gamma butyrolactones	163.3883132
Pseudoivalin|C09534	293.1394447	-1	[M+HCOO]-	CLYBLORMANTURF-RGCMKSIDSA-N	C15H20O3	CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O	Gamma butyrolactones	163.4678849
Pycnolide|C09535	363.1812888	-1	[M-H]-	GHEIESSKOYFMTB-XSBMVCGPSA-N	C20H28O6	C/C=C(/C)\C(=O)O[C@H](C/C(=C/CO)/C)[C@@H]1[C@H](OC(=O)C1=C)/C=C(\C)/CO	Terpene lactones	191.3249403
Pycnolide|C09535	385.1632888	-1	[M+Na-2H]-	GHEIESSKOYFMTB-XSBMVCGPSA-N	C20H28O6	C/C=C(/C)\C(=O)O[C@H](C/C(=C/CO)/C)[C@@H]1[C@H](OC(=O)C1=C)/C=C(\C)/CO	Terpene lactones	192.0968434
Pycnolide|C09535	409.1867888	-1	[M+HCOO]-	GHEIESSKOYFMTB-XSBMVCGPSA-N	C20H28O6	C/C=C(/C)\C(=O)O[C@H](C/C(=C/CO)/C)[C@@H]1[C@H](OC(=O)C1=C)/C=C(\C)/CO	Terpene lactones	193.0869273
Pyrethrosin|C09536	305.139424	-1	[M-H]-	JJMLQAVFDJXJAL-AWZCNKNJSA-N	C17H22O5	C/C/1=C\[C@H]([C@H]2[C@H](C[C@@]3([C@H](O3)CC1)C)OC(=O)C2=C)OC(=O)C	Gamma butyrolactones	176.8464398
Pyrethrosin|C09536	327.121424	-1	[M+Na-2H]-	JJMLQAVFDJXJAL-AWZCNKNJSA-N	C17H22O5	C/C/1=C\[C@H]([C@H]2[C@H](C[C@@]3([C@H](O3)CC1)C)OC(=O)C2=C)OC(=O)C	Gamma butyrolactones	176.8455535
Pyrethrosin|C09536	351.144924	-1	[M+HCOO]-	JJMLQAVFDJXJAL-AWZCNKNJSA-N	C17H22O5	C/C/1=C\[C@H]([C@H]2[C@H](C[C@@]3([C@H](O3)CC1)C)OC(=O)C2=C)OC(=O)C	Gamma butyrolactones	176.9735227
Quadrone|C09537	247.1339447	-1	[M-H]-	BBIDMUQZCCGABN-UXSWQMMLSA-N	C15H20O3	CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C	Diterpenoids	163.5130281
Quadrone|C09537	269.1159447	-1	[M+Na-2H]-	BBIDMUQZCCGABN-UXSWQMMLSA-N	C15H20O3	CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C	Diterpenoids	163.21886
Quadrone|C09537	293.1394447	-1	[M+HCOO]-	BBIDMUQZCCGABN-UXSWQMMLSA-N	C15H20O3	CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C	Diterpenoids	163.0073618
Qing Hau Sau|C09538	281.139424	-1	[M-H]-	BLUAFEHZUWYNDE-DCJAHCNHSA-N	C15H22O5	C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C	Terpene lactones	173.2585793
Qing Hau Sau|C09538	303.121424	-1	[M+Na-2H]-	BLUAFEHZUWYNDE-DCJAHCNHSA-N	C15H22O5	C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C	Terpene lactones	173.0616362
Qing Hau Sau|C09538	327.144924	-1	[M+HCOO]-	BLUAFEHZUWYNDE-DCJAHCNHSA-N	C15H22O5	C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C	Terpene lactones	172.9723446
Radiatin|C09539	347.1499887	-1	[M-H]-	UAGDSHSRQZJWSQ-HYJBFAGTSA-N	C19H24O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C(=C)C)C	Sesquiterpene lactones	184.6849595
Radiatin|C09539	369.1319887	-1	[M+Na-2H]-	UAGDSHSRQZJWSQ-HYJBFAGTSA-N	C19H24O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C(=C)C)C	Sesquiterpene lactones	184.7963567
Radiatin|C09539	393.1554887	-1	[M+HCOO]-	UAGDSHSRQZJWSQ-HYJBFAGTSA-N	C19H24O6	C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C(=C)C)C	Sesquiterpene lactones	185.0526891
Ridentin|C09540	263.1288593	-1	[M-H]-	KQCHEWVHXSAJIA-RNFGUGDUSA-N	C15H20O4	C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](C[C@@H]1O)O)C(=C)C(=O)O2	Terpene lactones	164.7211888
Ridentin|C09540	285.1108593	-1	[M+Na-2H]-	KQCHEWVHXSAJIA-RNFGUGDUSA-N	C15H20O4	C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](C[C@@H]1O)O)C(=C)C(=O)O2	Terpene lactones	164.8742801
Ridentin|C09540	309.1343593	-1	[M+HCOO]-	KQCHEWVHXSAJIA-RNFGUGDUSA-N	C15H20O4	C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](C[C@@H]1O)O)C(=C)C(=O)O2	Terpene lactones	165.1592655
(S)-Isoboldine|C09541	326.1397583	-1	[M-H]-	LINHZVMHXABQLB-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC	Aporphines	184.3282635
(S)-Isoboldine|C09541	348.1217583	-1	[M+Na-2H]-	LINHZVMHXABQLB-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC	Aporphines	183.9624066
(S)-Isoboldine|C09541	372.1452583	-1	[M+HCOO]-	LINHZVMHXABQLB-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC	Aporphines	183.6999705
Salonitenolide|C09542	263.1288593	-1	[M-H]-	BLDTUWFMPJJRPR-PNQYDXICSA-N	C15H20O4	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	164.4329664
Salonitenolide|C09542	285.1108593	-1	[M+Na-2H]-	BLDTUWFMPJJRPR-PNQYDXICSA-N	C15H20O4	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	164.5538748
Salonitenolide|C09542	309.1343593	-1	[M+HCOO]-	BLDTUWFMPJJRPR-PNQYDXICSA-N	C15H20O4	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2)/CO	Germacranolides and derivatives	164.8024263
Isochondrodendrine|C09543	593.2656872	-1	[M-H]-	XIOGHHPVBVXQIV-VSGBNLITSA-N	C36H38N2O6	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC	Diarylethers	230.5717065
Isochondrodendrine|C09543	615.2476872	-1	[M+Na-2H]-	XIOGHHPVBVXQIV-VSGBNLITSA-N	C36H38N2O6	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC	Diarylethers	232.0264656
Isochondrodendrine|C09543	639.2711872	-1	[M+HCOO]-	XIOGHHPVBVXQIV-VSGBNLITSA-N	C36H38N2O6	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC	Diarylethers	233.7804555
Santamarin|C09544	247.1339447	-1	[M-H]-	PLSSEPIRACGCBO-PFFFPCNUSA-N	C15H20O3	CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O	Eudesmanolides, secoeudesmanolides, and derivatives	163.9955241
Santamarin|C09544	269.1159447	-1	[M+Na-2H]-	PLSSEPIRACGCBO-PFFFPCNUSA-N	C15H20O3	CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O	Eudesmanolides, secoeudesmanolides, and derivatives	163.94343
Santamarin|C09544	293.1394447	-1	[M+HCOO]-	PLSSEPIRACGCBO-PFFFPCNUSA-N	C15H20O3	CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O	Eudesmanolides, secoeudesmanolides, and derivatives	164.0010998
Isococculidine|C09546	284.1655792	-1	[M-H]-	FWXCNFQLKQCXQP-ZVZYQTTQSA-N	C18H23NO2	CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1	Erythrinanes	176.1040627
Isococculidine|C09546	306.1475792	-1	[M+Na-2H]-	FWXCNFQLKQCXQP-ZVZYQTTQSA-N	C18H23NO2	CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1	Erythrinanes	175.8879435
Isococculidine|C09546	330.1710792	-1	[M+HCOO]-	FWXCNFQLKQCXQP-ZVZYQTTQSA-N	C18H23NO2	CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1	Erythrinanes	175.7804794
Scorpioidin|C09548	275.1288593	-1	[M-H]-	OXZSJXCNOUZXAQ-SOVPUBKQSA-N	C16H20O4	C/C/1=C\CC/C(=C/C[C@H]2[C@H](C1)OC(=O)C2=C)/C(=O)OC	Germacranolides and derivatives	169.2181792
Scorpioidin|C09548	297.1108593	-1	[M+Na-2H]-	OXZSJXCNOUZXAQ-SOVPUBKQSA-N	C16H20O4	C/C/1=C\CC/C(=C/C[C@H]2[C@H](C1)OC(=O)C2=C)/C(=O)OC	Germacranolides and derivatives	169.3062156
Scorpioidin|C09548	321.1343593	-1	[M+HCOO]-	OXZSJXCNOUZXAQ-SOVPUBKQSA-N	C16H20O4	C/C/1=C\CC/C(=C/C[C@H]2[C@H](C1)OC(=O)C2=C)/C(=O)OC	Germacranolides and derivatives	169.5245315
Isocorydine|C09549	340.1554084	-1	[M-H]-	QELDJEKNFOQJOY-ZDUSSCGKSA-N	C20H23NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC	Aporphines	189.2845018
Isocorydine|C09549	362.1374084	-1	[M+Na-2H]-	QELDJEKNFOQJOY-ZDUSSCGKSA-N	C20H23NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC	Aporphines	189.0513874
Isocorydine|C09549	386.1609084	-1	[M+HCOO]-	QELDJEKNFOQJOY-ZDUSSCGKSA-N	C20H23NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC	Aporphines	188.9374272
Isothebaine|C09550	310.1448437	-1	[M-H]-	RQCOQZNIQLKGTN-ZDUSSCGKSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC	Aporphines	181.9835442
Isothebaine|C09550	332.1268437	-1	[M+Na-2H]-	RQCOQZNIQLKGTN-ZDUSSCGKSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC	Aporphines	181.5203351
Isothebaine|C09550	356.1503437	-1	[M+HCOO]-	RQCOQZNIQLKGTN-ZDUSSCGKSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC	Aporphines	181.1479927
Spicatin|C09551	515.1922475	-1	[M-H]-	KECRQSRAHLUNQU-ILTWLPKVSA-N	C27H32O10	C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@H]3[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC(=O)C	Guaianolides and derivatives	212.9910156
Spicatin|C09551	537.1742475	-1	[M+Na-2H]-	KECRQSRAHLUNQU-ILTWLPKVSA-N	C27H32O10	C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@H]3[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC(=O)C	Guaianolides and derivatives	214.5172799
Spicatin|C09551	561.1977475	-1	[M+HCOO]-	KECRQSRAHLUNQU-ILTWLPKVSA-N	C27H32O10	C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@H]3[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC(=O)C	Guaianolides and derivatives	216.3357533
Stramonin B|C09552	261.1132092	-1	[M-H]-	AYSAVJUPCHRCGO-ODHINMQUSA-N	C15H18O4	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)[C@]24CO4	Gamma butyrolactones	166.0524271
Stramonin B|C09552	283.0952092	-1	[M+Na-2H]-	AYSAVJUPCHRCGO-ODHINMQUSA-N	C15H18O4	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)[C@]24CO4	Gamma butyrolactones	165.6635368
Stramonin B|C09552	307.1187092	-1	[M+HCOO]-	AYSAVJUPCHRCGO-ODHINMQUSA-N	C15H18O4	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)[C@]24CO4	Gamma butyrolactones	165.3537537
Jatrorrhizine|C09553	337.1319333	-1	[M-H]-	MXTLAHSTUOXGQF-UHFFFAOYSA-O	C20H20NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC	Isoquinolones and derivatives	187.5758919
Jatrorrhizine|C09553	359.1139333	-1	[M+Na-2H]-	MXTLAHSTUOXGQF-UHFFFAOYSA-O	C20H20NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC	Isoquinolones and derivatives	187.4171476
Jatrorrhizine|C09553	383.1374333	-1	[M+HCOO]-	MXTLAHSTUOXGQF-UHFFFAOYSA-O	C20H20NO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC	Isoquinolones and derivatives	187.3877369
Tagitinin F|C09554	347.1499887	-1	[M-H]-	XJUPOHKZSDZNBE-QDHYIOMWSA-N	C19H24O6	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C=C[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2	Gamma butyrolactones	186.6793323
Tagitinin F|C09554	369.1319887	-1	[M+Na-2H]-	XJUPOHKZSDZNBE-QDHYIOMWSA-N	C19H24O6	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C=C[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2	Gamma butyrolactones	186.7823249
Tagitinin F|C09554	393.1554887	-1	[M+HCOO]-	XJUPOHKZSDZNBE-QDHYIOMWSA-N	C19H24O6	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C=C[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2	Gamma butyrolactones	187.0329551
(-)-Laudanidine|C09555	342.1710585	-1	[M-H]-	MPYHGNAJOKCMAQ-MRXNPFEDSA-N	C20H25NO4	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC	Benzylisoquinolines	189.5822843
(-)-Laudanidine|C09555	364.1530585	-1	[M+Na-2H]-	MPYHGNAJOKCMAQ-MRXNPFEDSA-N	C20H25NO4	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC	Benzylisoquinolines	189.7258064
(-)-Laudanidine|C09555	388.1765585	-1	[M+HCOO]-	MPYHGNAJOKCMAQ-MRXNPFEDSA-N	C20H25NO4	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC	Benzylisoquinolines	190.0299914
Tamaulipin A|C09556	247.1339447	-1	[M-H]-	GDAPCCXIJOBGFV-LHJHVDGASA-N	C15H20O3	C/C/1=C\[C@H](C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)O	Germacranolides and derivatives	162.9546869
Tamaulipin A|C09556	269.1159447	-1	[M+Na-2H]-	GDAPCCXIJOBGFV-LHJHVDGASA-N	C15H20O3	C/C/1=C\[C@H](C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)O	Germacranolides and derivatives	163.1201417
Tamaulipin A|C09556	293.1394447	-1	[M+HCOO]-	GDAPCCXIJOBGFV-LHJHVDGASA-N	C15H20O3	C/C/1=C\[C@H](C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)O	Germacranolides and derivatives	163.4155565
Tenulin|C09557	305.139424	-1	[M-H]-	CNIULSUYTFOEHN-MEBIVNBJSA-N	C17H22O5	C[C@@H]1C[C@H]2[C@@H]3[C@H]([C@]4([C@H]1C=CC4=O)C)OC([C@@]3(C(=O)O2)C)(C)O	Sesquiterpene lactones	177.8660446
Tenulin|C09557	327.121424	-1	[M+Na-2H]-	CNIULSUYTFOEHN-MEBIVNBJSA-N	C17H22O5	C[C@@H]1C[C@H]2[C@@H]3[C@H]([C@]4([C@H]1C=CC4=O)C)OC([C@@]3(C(=O)O2)C)(C)O	Sesquiterpene lactones	177.6769803
Tenulin|C09557	351.144924	-1	[M+HCOO]-	CNIULSUYTFOEHN-MEBIVNBJSA-N	C17H22O5	C[C@@H]1C[C@H]2[C@@H]3[C@H]([C@]4([C@H]1C=CC4=O)C)OC([C@@]3(C(=O)O2)C)(C)O	Sesquiterpene lactones	177.5991273
Laudanosine|C09558	356.1867086	-1	[M-H]-	KGPAYJZAMGEDIQ-KRWDZBQOSA-N	C21H27NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC	Benzylisoquinolines	194.3775559
Laudanosine|C09558	378.1687086	-1	[M+Na-2H]-	KGPAYJZAMGEDIQ-KRWDZBQOSA-N	C21H27NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC	Benzylisoquinolines	194.6652412
Laudanosine|C09558	402.1922086	-1	[M+HCOO]-	KGPAYJZAMGEDIQ-KRWDZBQOSA-N	C21H27NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC	Benzylisoquinolines	195.129878
Tetraneurin A|C09559	321.1343386	-1	[M-H]-	DKYQYDPTWYXAFT-BEANVFONSA-N	C17H22O6	CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	177.8154447
Tetraneurin A|C09559	343.1163386	-1	[M+Na-2H]-	DKYQYDPTWYXAFT-BEANVFONSA-N	C17H22O6	CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	177.8382419
Tetraneurin A|C09559	367.1398386	-1	[M+HCOO]-	DKYQYDPTWYXAFT-BEANVFONSA-N	C17H22O6	CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C	Ambrosanolides and secoambrosanolides	177.9944897
Tetraneurin E|C09560	323.1499887	-1	[M-H]-	CLPRBVIHHFLWQY-SGXNCSQFSA-N	C17H24O6	CC(=O)O[C@H]1CC[C@@]2([C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C)O	Ambrosanolides and secoambrosanolides	178.2009272
Tetraneurin E|C09560	345.1319887	-1	[M+Na-2H]-	CLPRBVIHHFLWQY-SGXNCSQFSA-N	C17H24O6	CC(=O)O[C@H]1CC[C@@]2([C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C)O	Ambrosanolides and secoambrosanolides	178.2389793
Tetraneurin E|C09560	369.1554887	-1	[M+HCOO]-	CLPRBVIHHFLWQY-SGXNCSQFSA-N	C17H24O6	CC(=O)O[C@H]1CC[C@@]2([C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C)O	Ambrosanolides and secoambrosanolides	178.4109559
Thapsigargin|C09561	649.3229274	-1	[M-H]-	IXFPJGBNCFXKPI-FSIHEZPISA-N	C34H50O12	CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O	Pentacarboxylic acids and derivatives	231.5333011
Thapsigargin|C09561	671.3049274	-1	[M+Na-2H]-	IXFPJGBNCFXKPI-FSIHEZPISA-N	C34H50O12	CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O	Pentacarboxylic acids and derivatives	235.3294529
Thapsigargin|C09561	695.3284274	-1	[M+HCOO]-	IXFPJGBNCFXKPI-FSIHEZPISA-N	C34H50O12	CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O	Pentacarboxylic acids and derivatives	239.6055849
Tomentosin|C09562	247.1339447	-1	[M-H]-	AVFIYMSJDDGDBQ-CUOATXAZSA-N	C15H20O3	C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2	Xanthanolides	164.9664374
Tomentosin|C09562	269.1159447	-1	[M+Na-2H]-	AVFIYMSJDDGDBQ-CUOATXAZSA-N	C15H20O3	C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2	Xanthanolides	165.2548081
Tomentosin|C09562	293.1394447	-1	[M+HCOO]-	AVFIYMSJDDGDBQ-CUOATXAZSA-N	C15H20O3	C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2	Xanthanolides	165.6919865
Trilobolide|C09563	521.2391977	-1	[M-H]-	FIAZIVNRHQWTPY-QAAPNFDWSA-N	C27H38O10	CC[C@H](C)C(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C	Tetracarboxylic acids and derivatives	217.884821
Trilobolide|C09563	543.2211977	-1	[M+Na-2H]-	FIAZIVNRHQWTPY-QAAPNFDWSA-N	C27H38O10	CC[C@H](C)C(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C	Tetracarboxylic acids and derivatives	219.9561109
Trilobolide|C09563	567.2446977	-1	[M+HCOO]-	FIAZIVNRHQWTPY-QAAPNFDWSA-N	C27H38O10	CC[C@H](C)C(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C	Tetracarboxylic acids and derivatives	222.3681587
Tulipinolide|C09564	289.1445094	-1	[M-H]-	UPNVKIZABMRHNR-DUUXJKDPSA-N	C17H22O4	C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2	Germacranolides and derivatives	173.7209516
Tulipinolide|C09564	311.1265094	-1	[M+Na-2H]-	UPNVKIZABMRHNR-DUUXJKDPSA-N	C17H22O4	C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2	Germacranolides and derivatives	173.8211281
Tulipinolide|C09564	335.1500094	-1	[M+HCOO]-	UPNVKIZABMRHNR-DUUXJKDPSA-N	C17H22O4	C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2	Germacranolides and derivatives	174.0557864
Laurifine|C09565	312.1604938	-1	[M-H]-	QTERLNHMRBRQSX-UHFFFAOYSA-N	C19H23NO3	COC1=CC2=C(CCNCCC3=CC(=C(C=C32)OC)OC)C=C1	Anisoles	182.0363709
Laurifine|C09565	334.1424938	-1	[M+Na-2H]-	QTERLNHMRBRQSX-UHFFFAOYSA-N	C19H23NO3	COC1=CC2=C(CCNCCC3=CC(=C(C=C32)OC)OC)C=C1	Anisoles	181.8424021
Laurifine|C09565	358.1659938	-1	[M+HCOO]-	QTERLNHMRBRQSX-UHFFFAOYSA-N	C19H23NO3	COC1=CC2=C(CCNCCC3=CC(=C(C=C32)OC)OC)C=C1	Anisoles	181.7646206
Liriodenine|C09567	274.0509432	-1	[M-H]-	MUMCCPUVOAUBAN-UHFFFAOYSA-N	C17H9NO3	C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53	Aporphines	166.1155367
Liriodenine|C09567	296.0329432	-1	[M+Na-2H]-	MUMCCPUVOAUBAN-UHFFFAOYSA-N	C17H9NO3	C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53	Aporphines	164.724655
Liriodenine|C09567	320.0564432	-1	[M+HCOO]-	MUMCCPUVOAUBAN-UHFFFAOYSA-N	C17H9NO3	C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53	Aporphines	163.3243471
epi-Tulipinolide diepoxide|C09568	321.1343386	-1	[M-H]-	WVJZWGBZQIZLSZ-KLGRDHRDSA-N	C17H22O6	CC(=O)O[C@@H]1C[C@@]2([C@H](O2)CC[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)C	Terpene lactones	180.050338
epi-Tulipinolide diepoxide|C09568	343.1163386	-1	[M+Na-2H]-	WVJZWGBZQIZLSZ-KLGRDHRDSA-N	C17H22O6	CC(=O)O[C@@H]1C[C@@]2([C@H](O2)CC[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)C	Terpene lactones	179.8924283
epi-Tulipinolide diepoxide|C09568	367.1398386	-1	[M+HCOO]-	WVJZWGBZQIZLSZ-KLGRDHRDSA-N	C17H22O6	CC(=O)O[C@@H]1C[C@@]2([C@H](O2)CC[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)C	Terpene lactones	179.8522939
Longifolonine|C09569	296.0928081	-1	[M-H]-	XUPKMHYGWVWELF-UHFFFAOYSA-N	C17H15NO4	COC1=C(C=C2C(=C1)CCN=C2C(=O)C3=CC=C(C=C3)O)O	Benzylisoquinolines	172.9183455
Longifolonine|C09569	318.0748081	-1	[M+Na-2H]-	XUPKMHYGWVWELF-UHFFFAOYSA-N	C17H15NO4	COC1=C(C=C2C(=C1)CCN=C2C(=O)C3=CC=C(C=C3)O)O	Benzylisoquinolines	172.4271696
Longifolonine|C09569	342.0983081	-1	[M+HCOO]-	XUPKMHYGWVWELF-UHFFFAOYSA-N	C17H15NO4	COC1=C(C=C2C(=C1)CCN=C2C(=O)C3=CC=C(C=C3)O)O	Benzylisoquinolines	172.0235724
Tutin|C09570	293.1030384	-1	[M-H]-	CCAZWUJBLXKBAY-ULZPOIKGSA-N	C15H18O6	CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O	Gamma butyrolactones	172.3645811
Tutin|C09570	315.0850384	-1	[M+Na-2H]-	CCAZWUJBLXKBAY-ULZPOIKGSA-N	C15H18O6	CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O	Gamma butyrolactones	171.7461414
Tutin|C09570	339.1085384	-1	[M+HCOO]-	CCAZWUJBLXKBAY-ULZPOIKGSA-N	C15H18O6	CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O	Gamma butyrolactones	171.1947012
Lophocerine|C09571	248.1655792	-1	[M-H]-	GEHUGSUAESFIIV-UHFFFAOYSA-N	C15H23NO2	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)O	Tetrahydroisoquinolines	166.3383603
Lophocerine|C09571	270.1475792	-1	[M+Na-2H]-	GEHUGSUAESFIIV-UHFFFAOYSA-N	C15H23NO2	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)O	Tetrahydroisoquinolines	166.6543459
Lophocerine|C09571	294.1710792	-1	[M+HCOO]-	GEHUGSUAESFIIV-UHFFFAOYSA-N	C15H23NO2	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)O	Tetrahydroisoquinolines	167.1180153
Ursiniolide A|C09572	403.1762035	-1	[M-H]-	XBYFQUZGOAYUQG-RNDOSCADSA-N	C22H28O7	C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2C/C(=C/C[C@@H](/C(=C/[C@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)/C	Germacranolides and derivatives	198.7675131
Ursiniolide A|C09572	425.1582035	-1	[M+Na-2H]-	XBYFQUZGOAYUQG-RNDOSCADSA-N	C22H28O7	C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2C/C(=C/C[C@@H](/C(=C/[C@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)/C	Germacranolides and derivatives	199.4349227
Ursiniolide A|C09572	449.1817035	-1	[M+HCOO]-	XBYFQUZGOAYUQG-RNDOSCADSA-N	C22H28O7	C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2C/C(=C/C[C@@H](/C(=C/[C@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)/C	Germacranolides and derivatives	200.3136522
Lophophorine|C09573	234.1135435	-1	[M-H]-	PNFBXEKHLUDPIM-QMMMGPOBSA-N	C13H17NO3	C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3	Tetrahydroisoquinolines	159.2834433
Lophophorine|C09573	256.0955435	-1	[M+Na-2H]-	PNFBXEKHLUDPIM-QMMMGPOBSA-N	C13H17NO3	C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3	Tetrahydroisoquinolines	159.2332108
Lophophorine|C09573	280.1190435	-1	[M+HCOO]-	PNFBXEKHLUDPIM-QMMMGPOBSA-N	C13H17NO3	C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3	Tetrahydroisoquinolines	159.2840345
Vermeerin|C09574	263.1288593	-1	[M-H]-	GKYRUDQNQRLJRF-UXVFLIALSA-N	C15H20O4	C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC(=O)OC3)C)C(=C)C(=O)O2	Delta valerolactones	167.5421877
Vermeerin|C09574	285.1108593	-1	[M+Na-2H]-	GKYRUDQNQRLJRF-UXVFLIALSA-N	C15H20O4	C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC(=O)OC3)C)C(=C)C(=O)O2	Delta valerolactones	167.5025057
Vermeerin|C09574	309.1343593	-1	[M+HCOO]-	GKYRUDQNQRLJRF-UXVFLIALSA-N	C15H20O4	C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC(=O)OC3)C)C(=C)C(=O)O2	Delta valerolactones	167.579593
(+)-Luguine|C09575	334.0720726	-1	[M-H]-	PKAFVNJHLLUZFP-CYBMUJFWSA-N	C19H13NO5	C1[C@H](C2=C3C=CC4=C(C3=CN=C2C5=CC6=C(C=C51)OCO6)OCO4)O	Phenanthridines and derivatives	182.8180356
(+)-Luguine|C09575	356.0540726	-1	[M+Na-2H]-	PKAFVNJHLLUZFP-CYBMUJFWSA-N	C19H13NO5	C1[C@H](C2=C3C=CC4=C(C3=CN=C2C5=CC6=C(C=C51)OCO6)OCO4)O	Phenanthridines and derivatives	181.7853286
(+)-Luguine|C09575	380.0775726	-1	[M+HCOO]-	PKAFVNJHLLUZFP-CYBMUJFWSA-N	C19H13NO5	C1[C@H](C2=C3C=CC4=C(C3=CN=C2C5=CC6=C(C=C51)OCO6)OCO4)O	Phenanthridines and derivatives	180.7974679
Vernodalin|C09576	359.1136031	-1	[M-H]-	ZSXNBLOPYIJLQV-WSVVRNJXSA-N	C19H20O7	C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO	Tricarboxylic acids and derivatives	184.184166
Vernodalin|C09576	381.0956031	-1	[M+Na-2H]-	ZSXNBLOPYIJLQV-WSVVRNJXSA-N	C19H20O7	C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO	Tricarboxylic acids and derivatives	184.1607802
Vernodalin|C09576	405.1191031	-1	[M+HCOO]-	ZSXNBLOPYIJLQV-WSVVRNJXSA-N	C19H20O7	C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO	Tricarboxylic acids and derivatives	184.2748397
Vernodalol|C09577	391.1398179	-1	[M-H]-	FZALQGCQQJLGKE-BBNZOYGDSA-N	C20H24O8	COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO	Terpene lactones	190.9731979
Vernodalol|C09577	413.1218179	-1	[M+Na-2H]-	FZALQGCQQJLGKE-BBNZOYGDSA-N	C20H24O8	COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO	Terpene lactones	191.4585509
Vernodalol|C09577	437.1453179	-1	[M+HCOO]-	FZALQGCQQJLGKE-BBNZOYGDSA-N	C20H24O8	COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO	Terpene lactones	192.132789
Vernoflexin|C09578	327.1601594	-1	[M-H]-	CEKDWOBPPFOCDL-QAGGRKNESA-N	C20H24O4	CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)C	Guaianolides and derivatives	183.8090222
Vernoflexin|C09578	349.1421594	-1	[M+Na-2H]-	CEKDWOBPPFOCDL-QAGGRKNESA-N	C20H24O4	CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)C	Guaianolides and derivatives	183.7005091
Vernoflexin|C09578	373.1656594	-1	[M+HCOO]-	CEKDWOBPPFOCDL-QAGGRKNESA-N	C20H24O4	CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)C	Guaianolides and derivatives	183.717713
Vernoflexuoside|C09579	407.1711181	-1	[M-H]-	OIOLZODVFMMERF-GHSWTDDMSA-N	C21H28O8	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C	Guaianolides and derivatives	191.7353673
Vernoflexuoside|C09579	429.1531181	-1	[M+Na-2H]-	OIOLZODVFMMERF-GHSWTDDMSA-N	C21H28O8	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C	Guaianolides and derivatives	192.0911273
Vernoflexuoside|C09579	453.1766181	-1	[M+HCOO]-	OIOLZODVFMMERF-GHSWTDDMSA-N	C21H28O8	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C	Guaianolides and derivatives	192.6274495
Macoline|C09580	608.2891624	-1	[M-H]-	MRNNKFDOEWDVRD-URLMMPGGSA-O	C37H41N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)C=C5)OC	Lignans, neolignans and related compounds	237.4300048
Macoline|C09580	630.2711624	-1	[M+Na-2H]-	MRNNKFDOEWDVRD-URLMMPGGSA-O	C37H41N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)C=C5)OC	Lignans, neolignans and related compounds	239.3270224
Macoline|C09580	654.2946624	-1	[M+HCOO]-	MRNNKFDOEWDVRD-URLMMPGGSA-O	C37H41N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)C=C5)OC	Lignans, neolignans and related compounds	241.5020749
Magnoflorine|C09581	341.1632334	-1	[M-H]-	YLRXAIKMLINXQY-ZDUSSCGKSA-O	C20H24NO4	C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C	Aporphines	190.1410845
Magnoflorine|C09581	363.1452334	-1	[M+Na-2H]-	YLRXAIKMLINXQY-ZDUSSCGKSA-O	C20H24NO4	C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C	Aporphines	190.5900496
Magnoflorine|C09581	387.1687334	-1	[M+HCOO]-	YLRXAIKMLINXQY-ZDUSSCGKSA-O	C20H24NO4	C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C	Aporphines	191.1802039
Vernolepin|C09582	275.0924737	-1	[M-H]-	IFYQXAXVZGMFNW-MVIRXUPPSA-N	C15H16O5	C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O	Delta valerolactones	165.1870983
Vernolepin|C09582	297.0744737	-1	[M+Na-2H]-	IFYQXAXVZGMFNW-MVIRXUPPSA-N	C15H16O5	C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O	Delta valerolactones	164.8622147
Vernolepin|C09582	321.0979737	-1	[M+HCOO]-	IFYQXAXVZGMFNW-MVIRXUPPSA-N	C15H16O5	C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O	Delta valerolactones	164.624853
Vernolide|C09583	361.1292532	-1	[M-H]-	ZGXVZQZFVYSUDU-ULYHCOEVSA-N	C19H22O7	CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3O	Gamma butyrolactones	185.9264185
Vernolide|C09583	383.1112532	-1	[M+Na-2H]-	ZGXVZQZFVYSUDU-ULYHCOEVSA-N	C19H22O7	CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3O	Gamma butyrolactones	185.7995443
Vernolide|C09583	407.1347532	-1	[M+HCOO]-	ZGXVZQZFVYSUDU-ULYHCOEVSA-N	C19H22O7	CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3O	Gamma butyrolactones	185.8006014
Vernomenin|C09584	275.0924737	-1	[M-H]-	OLUMHNYQQSDTDB-MVIRXUPPSA-N	C15H16O5	C=C[C@]12C[C@H]3[C@H]([C@@H]([C@H]1C(=C)C(=O)OC2)O)C(=C)C(=O)O3	Delta valerolactones	165.6182339
Vernomenin|C09584	297.0744737	-1	[M+Na-2H]-	OLUMHNYQQSDTDB-MVIRXUPPSA-N	C15H16O5	C=C[C@]12C[C@H]3[C@H]([C@@H]([C@H]1C(=C)C(=O)OC2)O)C(=C)C(=O)O3	Delta valerolactones	165.314374
Vernomenin|C09584	321.0979737	-1	[M+HCOO]-	OLUMHNYQQSDTDB-MVIRXUPPSA-N	C15H16O5	C=C[C@]12C[C@H]3[C@H]([C@@H]([C@H]1C(=C)C(=O)OC2)O)C(=C)C(=O)O3	Delta valerolactones	165.1012285
Vernomygdin|C09585	363.1449033	-1	[M-H]-	XFUPYBHPEVBTJS-ULYHCOEVSA-N	C19H24O7	CC(C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3O	Gamma butyrolactones	187.0717278
Vernomygdin|C09585	385.1269033	-1	[M+Na-2H]-	XFUPYBHPEVBTJS-ULYHCOEVSA-N	C19H24O7	CC(C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3O	Gamma butyrolactones	187.0687272
Vernomygdin|C09585	409.1504033	-1	[M+HCOO]-	XFUPYBHPEVBTJS-ULYHCOEVSA-N	C19H24O7	CC(C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3O	Gamma butyrolactones	187.2062655
Viguiestenin|C09586	391.1762035	-1	[M-H]-	VDPIGPWXCXCBKE-PTZLTHSXSA-N	C21H28O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2	Germacranolides and derivatives	195.6704965
Viguiestenin|C09586	413.1582035	-1	[M+Na-2H]-	VDPIGPWXCXCBKE-PTZLTHSXSA-N	C21H28O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2	Germacranolides and derivatives	196.2976338
Viguiestenin|C09586	437.1817035	-1	[M+HCOO]-	VDPIGPWXCXCBKE-PTZLTHSXSA-N	C21H28O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2	Germacranolides and derivatives	197.1303494
Viscidulin B|C09587	305.139424	-1	[M-H]-	CZIGIXZHIBZWBA-MGCWZZKMSA-N	C17H22O5	C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C	Guaianolides and derivatives	176.5058455
Viscidulin B|C09587	327.121424	-1	[M+Na-2H]-	CZIGIXZHIBZWBA-MGCWZZKMSA-N	C17H22O5	C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C	Guaianolides and derivatives	176.3016242
Viscidulin B|C09587	351.144924	-1	[M+HCOO]-	CZIGIXZHIBZWBA-MGCWZZKMSA-N	C17H22O5	C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C	Guaianolides and derivatives	176.2061036
Mecambrine|C09588	294.1135435	-1	[M-H]-	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3	Proaporphines	176.7863375
Mecambrine|C09588	316.0955435	-1	[M+Na-2H]-	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3	Proaporphines	176.0476385
Mecambrine|C09588	340.1190435	-1	[M+HCOO]-	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3	Proaporphines	175.3695875
(+)-Mecambroline|C09589	294.1135435	-1	[M-H]-	DYAAXURJUVSJEZ-AWEZNQCLSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3	Aporphines	176.6250717
(+)-Mecambroline|C09589	316.0955435	-1	[M+Na-2H]-	DYAAXURJUVSJEZ-AWEZNQCLSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3	Aporphines	175.7317399
(+)-Mecambroline|C09589	340.1190435	-1	[M+HCOO]-	DYAAXURJUVSJEZ-AWEZNQCLSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3	Aporphines	174.8848635
Thalmidine|C09590	621.2969874	-1	[M-H]-	UUURWWVPMHAACP-KYJUHHDHSA-N	C38H42N2O6	CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	Lignans, neolignans and related compounds	241.2125262
Thalmidine|C09590	643.2789874	-1	[M+Na-2H]-	UUURWWVPMHAACP-KYJUHHDHSA-N	C38H42N2O6	CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	Lignans, neolignans and related compounds	243.0142827
Thalmidine|C09590	667.3024874	-1	[M+HCOO]-	UUURWWVPMHAACP-KYJUHHDHSA-N	C38H42N2O6	CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	Lignans, neolignans and related compounds	245.144577
Narceine|C09591	444.166367	-1	[M-H]-	DEXMFYZAHXMZNM-UHFFFAOYSA-N	C23H27NO8	CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2	Stilbenes	209.6081815
Narceine|C09591	466.148367	-1	[M+Na-2H]-	DEXMFYZAHXMZNM-UHFFFAOYSA-N	C23H27NO8	CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2	Stilbenes	210.4294621
Narceine|C09591	490.171867	-1	[M+HCOO]-	DEXMFYZAHXMZNM-UHFFFAOYSA-N	C23H27NO8	CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2	Stilbenes	211.4829676
alpha-Narcotine|C09592	412.1401523	-1	[M-H]-	AKNNEGZIBPJZJG-MSOLQXFVSA-N	C22H23NO7	CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3	Phthalide isoquinolines	202.4773931
alpha-Narcotine|C09592	434.1221523	-1	[M+Na-2H]-	AKNNEGZIBPJZJG-MSOLQXFVSA-N	C22H23NO7	CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3	Phthalide isoquinolines	202.544917
alpha-Narcotine|C09592	458.1456523	-1	[M+HCOO]-	AKNNEGZIBPJZJG-MSOLQXFVSA-N	C22H23NO7	CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3	Phthalide isoquinolines	202.7730736
Narcotoline|C09593	398.1245022	-1	[M-H]-	LMGZCSKYOKDBES-AEFFLSMTSA-N	C21H21NO7	CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3	Phthalide isoquinolines	197.8413288
Narcotoline|C09593	420.1065022	-1	[M+Na-2H]-	LMGZCSKYOKDBES-AEFFLSMTSA-N	C21H21NO7	CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3	Phthalide isoquinolines	197.7204383
Narcotoline|C09593	444.1300022	-1	[M+HCOO]-	LMGZCSKYOKDBES-AEFFLSMTSA-N	C21H21NO7	CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3	Phthalide isoquinolines	197.7407074
Neopine|C09594	298.1448437	-1	[M-H]-	NNDKZTBFZTWKLA-QISBLDNZSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O	Phenanthrenes and derivatives	178.4264508
Neopine|C09594	320.1268437	-1	[M+Na-2H]-	NNDKZTBFZTWKLA-QISBLDNZSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O	Phenanthrenes and derivatives	177.9399884
Neopine|C09594	344.1503437	-1	[M+HCOO]-	NNDKZTBFZTWKLA-QISBLDNZSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O	Phenanthrenes and derivatives	177.5392664
Nitidine|C09595	347.1162832	-1	[M-H]-	KKMPSGJPCCJYRV-UHFFFAOYSA-N	C21H18NO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC	Phenanthridines and derivatives	190.279282
Nitidine|C09595	369.0982832	-1	[M+Na-2H]-	KKMPSGJPCCJYRV-UHFFFAOYSA-N	C21H18NO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC	Phenanthridines and derivatives	189.8790954
Nitidine|C09595	393.1217832	-1	[M+HCOO]-	KKMPSGJPCCJYRV-UHFFFAOYSA-N	C21H18NO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC	Phenanthridines and derivatives	189.5873686
Obaberine|C09596	621.2969874	-1	[M-H]-	FBCXFKWMGIWMJQ-IHLOFXLRSA-N	C38H42N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC	Lignans, neolignans and related compounds	239.6266606
Obaberine|C09596	643.2789874	-1	[M+Na-2H]-	FBCXFKWMGIWMJQ-IHLOFXLRSA-N	C38H42N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC	Lignans, neolignans and related compounds	241.5367481
Obaberine|C09596	667.3024874	-1	[M+HCOO]-	FBCXFKWMGIWMJQ-IHLOFXLRSA-N	C38H42N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC	Lignans, neolignans and related compounds	243.7842302
Ochotensine|C09597	350.1397583	-1	[M-H]-	MDAWGFZRYVVBAS-NRFANRHFSA-N	C21H21NO4	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O	Tetrahydroisoquinolines	190.3925625
Ochotensine|C09597	372.1217583	-1	[M+Na-2H]-	MDAWGFZRYVVBAS-NRFANRHFSA-N	C21H21NO4	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O	Tetrahydroisoquinolines	189.7877191
Ochotensine|C09597	396.1452583	-1	[M+HCOO]-	MDAWGFZRYVVBAS-NRFANRHFSA-N	C21H21NO4	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O	Tetrahydroisoquinolines	189.2705877
Oxyacanthine|C09598	607.2813373	-1	[M-H]-	HGNHIFJNOKGSKI-WDYNHAJCSA-N	C37H40N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC	Lignans, neolignans and related compounds	236.7178268
Oxyacanthine|C09598	629.2633373	-1	[M+Na-2H]-	HGNHIFJNOKGSKI-WDYNHAJCSA-N	C37H40N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC	Lignans, neolignans and related compounds	238.3683688
Oxyacanthine|C09598	653.2868373	-1	[M+HCOO]-	HGNHIFJNOKGSKI-WDYNHAJCSA-N	C37H40N2O6	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC	Lignans, neolignans and related compounds	240.3341907
Parfumine|C09599	352.1190229	-1	[M-H]-	AHNUBWYOIHCGFN-FQEVSTJZSA-N	C20H19NO5	CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC	Indanones	188.6698937
Parfumine|C09599	374.1010229	-1	[M+Na-2H]-	AHNUBWYOIHCGFN-FQEVSTJZSA-N	C20H19NO5	CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC	Indanones	188.1124689
Parfumine|C09599	398.1245229	-1	[M+HCOO]-	AHNUBWYOIHCGFN-FQEVSTJZSA-N	C20H19NO5	CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC	Indanones	187.6468421
Vulgarin|C09600	263.1288593	-1	[M-H]-	NGPDZEACIWDCKX-WUDKWMPASA-N	C15H20O4	C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C	Eudesmanolides, secoeudesmanolides, and derivatives	167.0469325
Vulgarin|C09600	285.1108593	-1	[M+Na-2H]-	NGPDZEACIWDCKX-WUDKWMPASA-N	C15H20O4	C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C	Eudesmanolides, secoeudesmanolides, and derivatives	167.0016587
Vulgarin|C09600	309.1343593	-1	[M+HCOO]-	NGPDZEACIWDCKX-WUDKWMPASA-N	C15H20O4	C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C	Eudesmanolides, secoeudesmanolides, and derivatives	167.0701863
Xanthatin|C09601	245.1182946	-1	[M-H]-	RBRPTFMVULVGIC-ZTIIIDENSA-N	C15H18O3	C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2	Xanthanolides	163.3349932
Xanthatin|C09601	267.1002946	-1	[M+Na-2H]-	RBRPTFMVULVGIC-ZTIIIDENSA-N	C15H18O3	C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2	Xanthanolides	163.5214925
Xanthatin|C09601	291.1237946	-1	[M+HCOO]-	RBRPTFMVULVGIC-ZTIIIDENSA-N	C15H18O3	C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2	Xanthanolides	163.8457282
Xanthinin|C09602	305.139424	-1	[M-H]-	DPSCQKGSAHTWSP-LPVYDGHXSA-N	C17H22O5	C[C@H]1C[C@H]2[C@H](CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2	Xanthanolides	177.3009254
Xanthinin|C09602	327.121424	-1	[M+Na-2H]-	DPSCQKGSAHTWSP-LPVYDGHXSA-N	C17H22O5	C[C@H]1C[C@H]2[C@H](CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2	Xanthanolides	177.5962886
Xanthinin|C09602	351.144924	-1	[M+HCOO]-	DPSCQKGSAHTWSP-LPVYDGHXSA-N	C17H22O5	C[C@H]1C[C@H]2[C@H](CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2	Xanthanolides	178.0538274
(-)-Pellotine|C09604	236.1291936	-1	[M-H]-	NKHMWHLJHODBEP-MRVPVSSYSA-N	C13H19NO3	C[C@@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O	Tetrahydroisoquinolines	159.4830504
(-)-Pellotine|C09604	258.1111936	-1	[M+Na-2H]-	NKHMWHLJHODBEP-MRVPVSSYSA-N	C13H19NO3	C[C@@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O	Tetrahydroisoquinolines	159.8136971
(-)-Pellotine|C09604	282.1346936	-1	[M+HCOO]-	NKHMWHLJHODBEP-MRVPVSSYSA-N	C13H19NO3	C[C@@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O	Tetrahydroisoquinolines	160.28114
Xerantholide|C09605	245.1182946	-1	[M-H]-	UQNONRHPSCIIJO-BNYHBGRESA-N	C15H18O3	C[C@H]1C[C@H]2[C@H](CC3=C(C(=O)C[C@@H]13)C)C(=C)C(=O)O2	Terpene lactones	162.9629764
Xerantholide|C09605	267.1002946	-1	[M+Na-2H]-	UQNONRHPSCIIJO-BNYHBGRESA-N	C15H18O3	C[C@H]1C[C@H]2[C@H](CC3=C(C(=O)C[C@@H]13)C)C(=C)C(=O)O2	Terpene lactones	162.8343284
Xerantholide|C09605	291.1237946	-1	[M+HCOO]-	UQNONRHPSCIIJO-BNYHBGRESA-N	C15H18O3	C[C@H]1C[C@H]2[C@H](CC3=C(C(=O)C[C@@H]13)C)C(=C)C(=O)O2	Terpene lactones	162.8058166
Zaluzanin C|C09606	245.1182946	-1	[M-H]-	XFVLNEYIZGZDHP-PEDHHIEDSA-N	C15H18O3	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C	Guaianolides and derivatives	160.9808455
Zaluzanin C|C09606	267.1002946	-1	[M+Na-2H]-	XFVLNEYIZGZDHP-PEDHHIEDSA-N	C15H18O3	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C	Guaianolides and derivatives	160.7920793
Zaluzanin C|C09606	291.1237946	-1	[M+HCOO]-	XFVLNEYIZGZDHP-PEDHHIEDSA-N	C15H18O3	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C	Guaianolides and derivatives	160.6960993
Zexbrevin B|C09607	363.1449033	-1	[M-H]-	PKPVGZROZJWCTE-GIKWLFIVSA-N	C19H24O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Terpene lactones	187.9158908
Zexbrevin B|C09607	385.1269033	-1	[M+Na-2H]-	PKPVGZROZJWCTE-GIKWLFIVSA-N	C19H24O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Terpene lactones	188.1082588
Zexbrevin B|C09607	409.1504033	-1	[M+HCOO]-	PKPVGZROZJWCTE-GIKWLFIVSA-N	C19H24O7	C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(=C)C)C(=C)C(=O)O2	Terpene lactones	188.4582607
Phaeantharine|C09608	631.2813373	-1	[M-H]-	IWKHGZDMTOKGQP-UHFFFAOYSA-N	C39H40N2O6	C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5=[N+](C=CC6=CC(=C(C=C65)OC)OC)C)OC	Benzylisoquinolines	233.8304794
Phaeantharine|C09608	653.2633373	-1	[M+Na-2H]-	IWKHGZDMTOKGQP-UHFFFAOYSA-N	C39H40N2O6	C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5=[N+](C=CC6=CC(=C(C=C65)OC)OC)C)OC	Benzylisoquinolines	236.8159068
Phaeantharine|C09608	677.2868373	-1	[M+HCOO]-	IWKHGZDMTOKGQP-UHFFFAOYSA-N	C39H40N2O6	C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5=[N+](C=CC6=CC(=C(C=C65)OC)OC)C)OC	Benzylisoquinolines	240.2174371
Pilocereine|C09609	742.4800373	-1	[M-H]-	AFQDIEHIPKSXRL-UHFFFAOYSA-N	C45H65N3O6	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)OC3=C4C(N(CCC4=CC(=C3OC5=C6C(N(CCC6=CC(=C5O)OC)C)CC(C)C)OC)C)CC(C)C	Diarylethers	275.2237827
Pilocereine|C09609	764.4620373	-1	[M+Na-2H]-	AFQDIEHIPKSXRL-UHFFFAOYSA-N	C45H65N3O6	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)OC3=C4C(N(CCC4=CC(=C3OC5=C6C(N(CCC6=CC(=C5O)OC)C)CC(C)C)OC)C)CC(C)C	Diarylethers	279.369737
Pilocereine|C09609	788.4855373	-1	[M+HCOO]-	AFQDIEHIPKSXRL-UHFFFAOYSA-N	C45H65N3O6	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)OC3=C4C(N(CCC4=CC(=C3OC5=C6C(N(CCC6=CC(=C5O)OC)C)CC(C)C)OC)C)CC(C)C	Diarylethers	284.0196291
Polycarpine|C09610	384.1452376	-1	[M-H]-	YYHGQOLZRYICRS-SXGWCWSVSA-N	C21H23NO6	COC1=C(C(=C(C=C1)/C=C\2/C3=CC(=C(C=C3CCN2C=O)OC)OC)O)OC	Tetrahydroisoquinolines	195.8507142
Polycarpine|C09610	406.1272376	-1	[M+Na-2H]-	YYHGQOLZRYICRS-SXGWCWSVSA-N	C21H23NO6	COC1=C(C(=C(C=C1)/C=C\2/C3=CC(=C(C=C3CCN2C=O)OC)OC)O)OC	Tetrahydroisoquinolines	196.1680075
Polycarpine|C09610	430.1507376	-1	[M+HCOO]-	YYHGQOLZRYICRS-SXGWCWSVSA-N	C21H23NO6	COC1=C(C(=C(C=C1)/C=C\2/C3=CC(=C(C=C3CCN2C=O)OC)OC)O)OC	Tetrahydroisoquinolines	196.6656065
(+)-Pronuciferine|C09611	310.1448437	-1	[M-H]-	WUYQEGNOQLRQAQ-CQSZACIVSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC	Proaporphines	181.8050915
(+)-Pronuciferine|C09611	332.1268437	-1	[M+Na-2H]-	WUYQEGNOQLRQAQ-CQSZACIVSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC	Proaporphines	181.5367382
(+)-Pronuciferine|C09611	356.1503437	-1	[M+HCOO]-	WUYQEGNOQLRQAQ-CQSZACIVSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC	Proaporphines	181.3782317
Psychotrine|C09612	463.2602079	-1	[M-H]-	CLNILJPYOXIKRO-REIDKSKDSA-N	C28H36N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC	NA	213.1576949
Psychotrine|C09612	485.2422079	-1	[M+Na-2H]-	CLNILJPYOXIKRO-REIDKSKDSA-N	C28H36N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC	NA	214.7852852
Psychotrine|C09612	509.2657079	-1	[M+HCOO]-	CLNILJPYOXIKRO-REIDKSKDSA-N	C28H36N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC	NA	216.7279727
Pukateine|C09613	294.1135435	-1	[M-H]-	IKMXUUHNYQWZBC-GFCCVEGCSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3	Aporphines	176.379272
Pukateine|C09613	316.0955435	-1	[M+Na-2H]-	IKMXUUHNYQWZBC-GFCCVEGCSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3	Aporphines	175.4625067
Pukateine|C09613	340.1190435	-1	[M+HCOO]-	IKMXUUHNYQWZBC-GFCCVEGCSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3	Aporphines	174.5888353
Butin|C09614	271.0611736	-1	[M-H]-	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	C15H12O5	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O	Flavanones	163.1992494
Butin|C09614	293.0431736	-1	[M+Na-2H]-	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	C15H12O5	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O	Flavanones	162.5961151
Butin|C09614	317.0666736	-1	[M+HCOO]-	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	C15H12O5	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O	Flavanones	162.0623013
Butrin|C09616	595.1668206	-1	[M-H]-	QVCQYYYTMIZOGK-VQBAZXIRSA-N	C27H32O15	C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Flavonoid-7-O-glycosides	224.2718689
Butrin|C09616	617.1488206	-1	[M+Na-2H]-	QVCQYYYTMIZOGK-VQBAZXIRSA-N	C27H32O15	C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Flavonoid-7-O-glycosides	226.4515738
Butrin|C09616	641.1723206	-1	[M+HCOO]-	QVCQYYYTMIZOGK-VQBAZXIRSA-N	C27H32O15	C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Flavonoid-7-O-glycosides	228.9863374
Catechin 7-O-beta-D-xyloside|C09617	421.1139971	-1	[M-H]-	UQKKDJWFQBNZBJ-MLYGIHNMSA-N	C20H22O10	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O	Flavonoid-7-O-glycosides	195.2282166
Catechin 7-O-beta-D-xyloside|C09617	443.0959971	-1	[M+Na-2H]-	UQKKDJWFQBNZBJ-MLYGIHNMSA-N	C20H22O10	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O	Flavonoid-7-O-glycosides	195.6139423
Catechin 7-O-beta-D-xyloside|C09617	467.1194971	-1	[M+HCOO]-	UQKKDJWFQBNZBJ-MLYGIHNMSA-N	C20H22O10	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O	Flavonoid-7-O-glycosides	196.1921341
Davidigenin|C09618	257.081909	-1	[M-H]-	UDGKKUWYNITJRX-UHFFFAOYSA-N	C15H14O4	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxy-dihydrochalcones	161.3225018
Davidigenin|C09618	279.063909	-1	[M+Na-2H]-	UDGKKUWYNITJRX-UHFFFAOYSA-N	C15H14O4	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxy-dihydrochalcones	161.0864248
Davidigenin|C09618	303.087409	-1	[M+HCOO]-	UDGKKUWYNITJRX-UHFFFAOYSA-N	C15H14O4	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxy-dihydrochalcones	160.9531634
Rhoeadine|C09619	382.1295876	-1	[M-H]-	XRBIHOLQAKITPP-SBHAEUEKSA-N	C21H21NO6	CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3	Rhoeadine alkaloids	195.7890862
Rhoeadine|C09619	404.1115876	-1	[M+Na-2H]-	XRBIHOLQAKITPP-SBHAEUEKSA-N	C21H21NO6	CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3	Rhoeadine alkaloids	195.3654587
Rhoeadine|C09619	428.1350876	-1	[M+HCOO]-	XRBIHOLQAKITPP-SBHAEUEKSA-N	C21H21NO6	CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3	Rhoeadine alkaloids	195.0534184
(-)-alpha-Bisabolol|C09621	221.1910657	-1	[M-H]-	RGZSQWQPBWRIAQ-CABCVRRESA-N	C15H26O	CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	161.7508058
(-)-alpha-Bisabolol|C09621	243.1730657	-1	[M+Na-2H]-	RGZSQWQPBWRIAQ-CABCVRRESA-N	C15H26O	CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	162.6190078
(-)-alpha-Bisabolol|C09621	267.1965657	-1	[M+HCOO]-	RGZSQWQPBWRIAQ-CABCVRRESA-N	C15H26O	CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	163.6890002
Botrydial|C09622	309.1707241	-1	[M-H]-	SJFIYVCSGNWVPJ-GKKOWQTJSA-N	C17H26O5	C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C=O)([C@@](CC2(C)C)(C)C=O)O)OC(=O)C	Iridoids and derivatives	177.8682257
Botrydial|C09622	331.1527241	-1	[M+Na-2H]-	SJFIYVCSGNWVPJ-GKKOWQTJSA-N	C17H26O5	C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C=O)([C@@](CC2(C)C)(C)C=O)O)OC(=O)C	Iridoids and derivatives	178.3094178
Botrydial|C09622	355.1762241	-1	[M+HCOO]-	SJFIYVCSGNWVPJ-GKKOWQTJSA-N	C17H26O5	C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C=O)([C@@](CC2(C)C)(C)C=O)O)OC(=O)C	Iridoids and derivatives	178.919798
Buddledin A|C09623	275.1652448	-1	[M-H]-	SXWKLEULMBLXJM-PCRFWOPQSA-N	C17H24O3	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C	Sesquiterpenoids	172.1790185
Buddledin A|C09623	297.1472448	-1	[M+Na-2H]-	SXWKLEULMBLXJM-PCRFWOPQSA-N	C17H24O3	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C	Sesquiterpenoids	172.371389
Buddledin A|C09623	321.1707448	-1	[M+HCOO]-	SXWKLEULMBLXJM-PCRFWOPQSA-N	C17H24O3	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C	Sesquiterpenoids	172.7018417
Rodiasine|C09624	621.2969874	-1	[M-H]-	HIQZXOFBXJICTD-IHLOFXLRSA-N	C38H42N2O6	CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	Diarylethers	248.5931283
Rodiasine|C09624	643.2789874	-1	[M+Na-2H]-	HIQZXOFBXJICTD-IHLOFXLRSA-N	C38H42N2O6	CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	Diarylethers	251.2618516
Rodiasine|C09624	667.3024874	-1	[M+HCOO]-	HIQZXOFBXJICTD-IHLOFXLRSA-N	C38H42N2O6	CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	Diarylethers	254.341114
beta-Cadinene|C09625	203.180501	-1	[M-H]-	USDOQCCMRDNVAH-KKUMJFAQSA-N	C15H24	CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C	Sesquiterpenoids	156.7755124
beta-Cadinene|C09625	225.162501	-1	[M+Na-2H]-	USDOQCCMRDNVAH-KKUMJFAQSA-N	C15H24	CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C	Sesquiterpenoids	157.3770888
beta-Cadinene|C09625	249.186001	-1	[M+HCOO]-	USDOQCCMRDNVAH-KKUMJFAQSA-N	C15H24	CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C	Sesquiterpenoids	158.1374536
Canellal|C09626	247.1339447	-1	[M-H]-	LDAIOVKPAKFZHM-FBUXBERBSA-N	C15H20O3	C[C@H]1CC[C@]2([C@H](C1=C)CC=C([C@@]2(C=O)O)C=O)C	Sesquiterpenoids	162.9347387
Canellal|C09626	269.1159447	-1	[M+Na-2H]-	LDAIOVKPAKFZHM-FBUXBERBSA-N	C15H20O3	C[C@H]1CC[C@]2([C@H](C1=C)CC=C([C@@]2(C=O)O)C=O)C	Sesquiterpenoids	163.1787531
Canellal|C09626	293.1394447	-1	[M+HCOO]-	LDAIOVKPAKFZHM-FBUXBERBSA-N	C15H20O3	C[C@H]1CC[C@]2([C@H](C1=C)CC=C([C@@]2(C=O)O)C=O)C	Sesquiterpenoids	163.560147
Capsidiol|C09627	235.1703302	-1	[M-H]-	BXXSHQYDJWZXPB-OKNSCYNVSA-N	C15H24O2	C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	162.4558339
Capsidiol|C09627	257.1523302	-1	[M+Na-2H]-	BXXSHQYDJWZXPB-OKNSCYNVSA-N	C15H24O2	C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	162.9542283
Capsidiol|C09627	281.1758302	-1	[M+HCOO]-	BXXSHQYDJWZXPB-OKNSCYNVSA-N	C15H24O2	C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	163.6122452
Carotol|C09628	221.1910657	-1	[M-H]-	XZYQCFABZDVOPN-ILXRZTDVSA-N	C15H26O	CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C	Sesquiterpenoids	161.9284937
Carotol|C09628	243.1730657	-1	[M+Na-2H]-	XZYQCFABZDVOPN-ILXRZTDVSA-N	C15H26O	CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C	Sesquiterpenoids	162.5700429
Carotol|C09628	267.1965657	-1	[M+HCOO]-	XZYQCFABZDVOPN-ILXRZTDVSA-N	C15H26O	CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C	Sesquiterpenoids	163.3830476
beta-Caryophyllene|C09629	203.180501	-1	[M-H]-	NPNUFJAVOOONJE-GFUGXAQUSA-N	C15H24	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C	Sesquiterpenoids	156.0033367
beta-Caryophyllene|C09629	225.162501	-1	[M+Na-2H]-	NPNUFJAVOOONJE-GFUGXAQUSA-N	C15H24	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C	Sesquiterpenoids	156.4467054
beta-Caryophyllene|C09629	249.186001	-1	[M+HCOO]-	NPNUFJAVOOONJE-GFUGXAQUSA-N	C15H24	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C	Sesquiterpenoids	157.0336597
alpha-Cedrene|C09630	203.180501	-1	[M-H]-	IRAQOCYXUMOFCW-YKURLNKLSA-N	C15H24	C[C@@H]1CC[C@@H]2[C@]13CC=C(C(C3)C2(C)C)C	Cedrane and isocedrane sesquiterpenoids	158.3724277
alpha-Cedrene|C09630	225.162501	-1	[M+Na-2H]-	IRAQOCYXUMOFCW-YKURLNKLSA-N	C15H24	C[C@@H]1CC[C@@H]2[C@]13CC=C(C(C3)C2(C)C)C	Cedrane and isocedrane sesquiterpenoids	158.6595932
alpha-Cedrene|C09630	249.186001	-1	[M+HCOO]-	IRAQOCYXUMOFCW-YKURLNKLSA-N	C15H24	C[C@@H]1CC[C@@H]2[C@]13CC=C(C(C3)C2(C)C)C	Cedrane and isocedrane sesquiterpenoids	159.0776619
alpha-Cedrol|C09631	221.1910657	-1	[M-H]-	SVURIXNDRWRAFU-OGMFBOKVSA-N	C15H26O	C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O	Cedrane and isocedrane sesquiterpenoids	162.0946124
alpha-Cedrol|C09631	243.1730657	-1	[M+Na-2H]-	SVURIXNDRWRAFU-OGMFBOKVSA-N	C15H26O	C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O	Cedrane and isocedrane sesquiterpenoids	162.4775296
alpha-Cedrol|C09631	267.1965657	-1	[M+HCOO]-	SVURIXNDRWRAFU-OGMFBOKVSA-N	C15H26O	C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O	Cedrane and isocedrane sesquiterpenoids	163.005582
Centarol|C09632	237.1859803	-1	[M-H]-	NUXLUAXOQWMFEE-CXTNEJHOSA-N	C15H26O2	CC1=CC[C@@H]2[C@H]([C@H]1O)C(CCC[C@]2(C)O)(C)C	Himachalane and lippifoliane sesquiterpenoids	163.1437201
Centarol|C09632	259.1679803	-1	[M+Na-2H]-	NUXLUAXOQWMFEE-CXTNEJHOSA-N	C15H26O2	CC1=CC[C@@H]2[C@H]([C@H]1O)C(CCC[C@]2(C)O)(C)C	Himachalane and lippifoliane sesquiterpenoids	163.7349906
Centarol|C09632	283.1914803	-1	[M+HCOO]-	NUXLUAXOQWMFEE-CXTNEJHOSA-N	C15H26O2	CC1=CC[C@@H]2[C@H]([C@H]1O)C(CCC[C@]2(C)O)(C)C	Himachalane and lippifoliane sesquiterpenoids	164.4926302
Chamazulene|C09633	183.1179006	-1	[M-H]-	GXGJIOMUZAGVEH-UHFFFAOYSA-N	C14H16	CCC1=CC2=C(C=CC2=C(C=C1)C)C	Guaianes	144.2471533
Chamazulene|C09633	205.0999006	-1	[M+Na-2H]-	GXGJIOMUZAGVEH-UHFFFAOYSA-N	C14H16	CCC1=CC2=C(C=CC2=C(C=C1)C)C	Guaianes	144.3958097
Chamazulene|C09633	229.1234006	-1	[M+HCOO]-	GXGJIOMUZAGVEH-UHFFFAOYSA-N	C14H16	CCC1=CC2=C(C=CC2=C(C=C1)C)C	Guaianes	144.6499723
Rugosinone|C09634	352.0826373	-1	[M-H]-	MMPVUYPJIFYAEK-UHFFFAOYSA-N	C19H15NO6	COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC	Benzylisoquinolines	184.9856862
Rugosinone|C09634	374.0646373	-1	[M+Na-2H]-	MMPVUYPJIFYAEK-UHFFFAOYSA-N	C19H15NO6	COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC	Benzylisoquinolines	184.4162896
Rugosinone|C09634	398.0881373	-1	[M+HCOO]-	MMPVUYPJIFYAEK-UHFFFAOYSA-N	C19H15NO6	COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC	Benzylisoquinolines	183.9380743
alpha-Chamigrene|C09635	203.180501	-1	[M-H]-	SIBCECUUMHIAAM-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C	Chamigranes	157.4088011
alpha-Chamigrene|C09635	225.162501	-1	[M+Na-2H]-	SIBCECUUMHIAAM-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C	Chamigranes	157.9100726
alpha-Chamigrene|C09635	249.186001	-1	[M+HCOO]-	SIBCECUUMHIAAM-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C	Chamigranes	158.5643289
Diffutin|C09636	463.1609473	-1	[M-H]-	ZNWIOJJMPZWSQO-YRDUZITASA-N	C23H28O10	COC1=C(C=C(C=C1)[C@@H]2CCC3=C(C=C(C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC	Flavonoid O-glycosides	206.14466
Diffutin|C09636	485.1429473	-1	[M+Na-2H]-	ZNWIOJJMPZWSQO-YRDUZITASA-N	C23H28O10	COC1=C(C=C(C=C1)[C@@H]2CCC3=C(C=C(C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC	Flavonoid O-glycosides	207.2537411
Diffutin|C09636	509.1664473	-1	[M+HCOO]-	ZNWIOJJMPZWSQO-YRDUZITASA-N	C23H28O10	COC1=C(C=C(C=C1)[C@@H]2CCC3=C(C=C(C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC	Flavonoid O-glycosides	208.6254732
beta-Chamigrene|C09637	203.180501	-1	[M-H]-	WLNGPDPILFYWKF-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C	Chamigranes	157.4836782
beta-Chamigrene|C09637	225.162501	-1	[M+Na-2H]-	WLNGPDPILFYWKF-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C	Chamigranes	158.0879775
beta-Chamigrene|C09637	249.186001	-1	[M+HCOO]-	WLNGPDPILFYWKF-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C	Chamigranes	158.8549075
Cinnamodial|C09638	307.1550741	-1	[M-H]-	UKLMEFSRPRDOLD-YQFWSFKMSA-N	C17H24O5	CC(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(C=O)O)C=O	Tertiary alcohols	176.3569556
Cinnamodial|C09638	329.1370741	-1	[M+Na-2H]-	UKLMEFSRPRDOLD-YQFWSFKMSA-N	C17H24O5	CC(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(C=O)O)C=O	Tertiary alcohols	176.6804049
Cinnamodial|C09638	353.1605741	-1	[M+HCOO]-	UKLMEFSRPRDOLD-YQFWSFKMSA-N	C17H24O5	CC(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(C=O)O)C=O	Tertiary alcohols	177.1607408
alpha-Copaene|C09639	203.180501	-1	[M-H]-	VLXDPFLIRFYIME-LUGNKYPNSA-N	C15H24	CC1=CCC2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C	Sesquiterpenoids	158.3284196
alpha-Copaene|C09639	225.162501	-1	[M+Na-2H]-	VLXDPFLIRFYIME-LUGNKYPNSA-N	C15H24	CC1=CCC2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C	Sesquiterpenoids	158.6819229
alpha-Copaene|C09639	249.186001	-1	[M+HCOO]-	VLXDPFLIRFYIME-LUGNKYPNSA-N	C15H24	CC1=CCC2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C	Sesquiterpenoids	159.1726716
(-)-Salsoline|C09640	192.1029788	-1	[M-H]-	YTPRLBGPGZHUPD-ZETCQYMHSA-N	C11H15NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)OC	Tetrahydroisoquinolines	146.2006216
(-)-Salsoline|C09640	214.0849788	-1	[M+Na-2H]-	YTPRLBGPGZHUPD-ZETCQYMHSA-N	C11H15NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)OC	Tetrahydroisoquinolines	146.7087619
(-)-Salsoline|C09640	238.1084788	-1	[M+HCOO]-	YTPRLBGPGZHUPD-ZETCQYMHSA-N	C11H15NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)OC	Tetrahydroisoquinolines	147.3546546
7,4'-Dihydroxyflavan|C09641	241.0869944	-1	[M-H]-	YXMLGIGHGPSEKA-AWEZNQCLSA-N	C15H14O3	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O	7-hydroxyflavonoids	159.9991336
7,4'-Dihydroxyflavan|C09641	263.0689944	-1	[M+Na-2H]-	YXMLGIGHGPSEKA-AWEZNQCLSA-N	C15H14O3	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O	7-hydroxyflavonoids	159.5627538
7,4'-Dihydroxyflavan|C09641	287.0924944	-1	[M+HCOO]-	YXMLGIGHGPSEKA-AWEZNQCLSA-N	C15H14O3	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O	7-hydroxyflavonoids	159.2059177
(-)-Salsolinol|C09642	178.0873288	-1	[M-H]-	IBRKLUSXDYATLG-LURJTMIESA-N	C10H13NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)O	Tetrahydroisoquinolines	140.3810862
(-)-Salsolinol|C09642	200.0693288	-1	[M+Na-2H]-	IBRKLUSXDYATLG-LURJTMIESA-N	C10H13NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)O	Tetrahydroisoquinolines	140.9686972
(-)-Salsolinol|C09642	224.0928288	-1	[M+HCOO]-	IBRKLUSXDYATLG-LURJTMIESA-N	C10H13NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)O	Tetrahydroisoquinolines	141.6943358
Sinomenine|C09643	328.1554084	-1	[M-H]-	INYYVPJSBIVGPH-QHRIQVFBSA-N	C19H23NO4	CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC	Morphinans	183.7311271
Sinomenine|C09643	350.1374084	-1	[M+Na-2H]-	INYYVPJSBIVGPH-QHRIQVFBSA-N	C19H23NO4	CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC	Morphinans	183.6623234
Sinomenine|C09643	374.1609084	-1	[M+HCOO]-	INYYVPJSBIVGPH-QHRIQVFBSA-N	C19H23NO4	CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC	Morphinans	183.7242046
2',6'-Dihydroxy-4'-methoxydihydrochalcone|C09644	271.0975591	-1	[M-H]-	MDMCODCJMHTFIZ-UHFFFAOYSA-N	C16H16O4	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O	2'-Hydroxy-dihydrochalcones	166.0765424
2',6'-Dihydroxy-4'-methoxydihydrochalcone|C09644	293.0795591	-1	[M+Na-2H]-	MDMCODCJMHTFIZ-UHFFFAOYSA-N	C16H16O4	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O	2'-Hydroxy-dihydrochalcones	165.8751495
2',6'-Dihydroxy-4'-methoxydihydrochalcone|C09644	317.1030591	-1	[M+HCOO]-	MDMCODCJMHTFIZ-UHFFFAOYSA-N	C16H16O4	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O	2'-Hydroxy-dihydrochalcones	165.7845313
Cuauhtemone|C09645	251.1652448	-1	[M-H]-	JYWBCQDZTOFWOI-TUVASFSCSA-N	C15H24O3	CC(=C1C[C@@H]2[C@](CC[C@H]([C@@]2(C)O)O)(CC1=O)C)C	Sesquiterpenoids	165.9673272
Cuauhtemone|C09645	273.1472448	-1	[M+Na-2H]-	JYWBCQDZTOFWOI-TUVASFSCSA-N	C15H24O3	CC(=C1C[C@@H]2[C@](CC[C@H]([C@@]2(C)O)O)(CC1=O)C)C	Sesquiterpenoids	166.4291294
Cuauhtemone|C09645	297.1707448	-1	[M+HCOO]-	JYWBCQDZTOFWOI-TUVASFSCSA-N	C15H24O3	CC(=C1C[C@@H]2[C@](CC[C@H]([C@@]2(C)O)O)(CC1=O)C)C	Sesquiterpenoids	167.050627
7,3'-Dihydroxy-4'-methoxy-8-methylflavan|C09646	285.1132092	-1	[M-H]-	XVHKLOFEZNFSRF-HNNXBMFYSA-N	C17H18O4	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O	4'-O-methylated flavonoids	172.5904893
7,3'-Dihydroxy-4'-methoxy-8-methylflavan|C09646	307.0952092	-1	[M+Na-2H]-	XVHKLOFEZNFSRF-HNNXBMFYSA-N	C17H18O4	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O	4'-O-methylated flavonoids	172.2734925
7,3'-Dihydroxy-4'-methoxy-8-methylflavan|C09646	331.1187092	-1	[M+HCOO]-	XVHKLOFEZNFSRF-HNNXBMFYSA-N	C17H18O4	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O	4'-O-methylated flavonoids	172.0608114
alpha-Cubebene|C09647	203.180501	-1	[M-H]-	XUEHVOLRMXNRKQ-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C	Sesquiterpenoids	158.3568434
alpha-Cubebene|C09647	225.162501	-1	[M+Na-2H]-	XUEHVOLRMXNRKQ-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C	Sesquiterpenoids	158.7173017
alpha-Cubebene|C09647	249.186001	-1	[M+HCOO]-	XUEHVOLRMXNRKQ-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C	Sesquiterpenoids	159.215696
beta-Cubebene|C09648	203.180501	-1	[M-H]-	FSRZGYRCMPZNJF-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C	Sesquiterpenoids	157.8993728
beta-Cubebene|C09648	225.162501	-1	[M+Na-2H]-	FSRZGYRCMPZNJF-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C	Sesquiterpenoids	158.2771324
beta-Cubebene|C09648	249.186001	-1	[M+HCOO]-	FSRZGYRCMPZNJF-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C	Sesquiterpenoids	158.7943693
alpha-Curcumene|C09649	201.1648509	-1	[M-H]-	VMYXUZSZMNBRCN-CQSZACIVSA-N	C15H22	CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C	Sesquiterpenoids	152.1802517
alpha-Curcumene|C09649	223.1468509	-1	[M+Na-2H]-	VMYXUZSZMNBRCN-CQSZACIVSA-N	C15H22	CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C	Sesquiterpenoids	152.6725438
alpha-Curcumene|C09649	247.1703509	-1	[M+HCOO]-	VMYXUZSZMNBRCN-CQSZACIVSA-N	C15H22	CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C	Sesquiterpenoids	153.3244959
7,4'-Dihydroxy-8-methylflavan|C09650	255.1026445	-1	[M-H]-	GDHZZZRERDPSTA-HNNXBMFYSA-N	C16H16O3	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O	7-hydroxyflavonoids	164.7067305
7,4'-Dihydroxy-8-methylflavan|C09650	277.0846445	-1	[M+Na-2H]-	GDHZZZRERDPSTA-HNNXBMFYSA-N	C16H16O3	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O	7-hydroxyflavonoids	164.2708429
7,4'-Dihydroxy-8-methylflavan|C09650	301.1081445	-1	[M+HCOO]-	GDHZZZRERDPSTA-HNNXBMFYSA-N	C16H16O3	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O	7-hydroxyflavonoids	163.9194306
Cycloeudesmol|C09651	221.1910657	-1	[M-H]-	JUXDFQMZOFALSA-PMOUVXMZSA-N	C15H26O	C[C@H]1CCC[C@]2([C@@]13C[C@@]3(CC2)C(C)(C)O)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	162.0332384
Cycloeudesmol|C09651	243.1730657	-1	[M+Na-2H]-	JUXDFQMZOFALSA-PMOUVXMZSA-N	C15H26O	C[C@H]1CCC[C@]2([C@@]13C[C@@]3(CC2)C(C)(C)O)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	162.469174
Cycloeudesmol|C09651	267.1965657	-1	[M+HCOO]-	JUXDFQMZOFALSA-PMOUVXMZSA-N	C15H26O	C[C@H]1CCC[C@]2([C@@]13C[C@@]3(CC2)C(C)(C)O)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	163.055323
Daucol|C09652	237.1859803	-1	[M-H]-	VLIUMVVQGMLOJG-SEBNEYGDSA-N	C15H26O2	CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C	Oxanes	165.8087678
Daucol|C09652	259.1679803	-1	[M+Na-2H]-	VLIUMVVQGMLOJG-SEBNEYGDSA-N	C15H26O2	CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C	Oxanes	166.1701338
Daucol|C09652	283.1914803	-1	[M+HCOO]-	VLIUMVVQGMLOJG-SEBNEYGDSA-N	C15H26O2	CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C	Oxanes	166.68163
Debneyol|C09653	237.1859803	-1	[M-H]-	XJXXJYGANFEEDD-NMFUWQPSSA-N	C15H26O2	C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@@](C)(CO)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	164.0018732
Debneyol|C09653	259.1679803	-1	[M+Na-2H]-	XJXXJYGANFEEDD-NMFUWQPSSA-N	C15H26O2	C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@@](C)(CO)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	164.6121012
Debneyol|C09653	283.1914803	-1	[M+HCOO]-	XJXXJYGANFEEDD-NMFUWQPSSA-N	C15H26O2	C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@@](C)(CO)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	165.3954041
(+)-Tetrandrine|C09654	621.2969874	-1	[M-H]-	WVTKBKWTSCPRNU-KYJUHHDHSA-N	C38H42N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	Lignans, neolignans and related compounds	241.2125262
(+)-Tetrandrine|C09654	643.2789874	-1	[M+Na-2H]-	WVTKBKWTSCPRNU-KYJUHHDHSA-N	C38H42N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	Lignans, neolignans and related compounds	243.0142827
(+)-Tetrandrine|C09654	667.3024874	-1	[M+HCOO]-	WVTKBKWTSCPRNU-KYJUHHDHSA-N	C38H42N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	Lignans, neolignans and related compounds	245.144577
Thalicarpine|C09655	695.3337669	-1	[M-H]-	ZCTJIMXXSXQXRI-KYJUHHDHSA-N	C41H48N2O8	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC	Aporphines	257.2862187
Thalicarpine|C09655	717.3157669	-1	[M+Na-2H]-	ZCTJIMXXSXQXRI-KYJUHHDHSA-N	C41H48N2O8	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC	Aporphines	260.4628974
Thalicarpine|C09655	741.3392669	-1	[M+HCOO]-	ZCTJIMXXSXQXRI-KYJUHHDHSA-N	C41H48N2O8	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC	Aporphines	264.0723564
Thalidasine|C09656	651.3075521	-1	[M-H]-	SVQMVSCWYACSCP-KYJUHHDHSA-N	C39H44N2O7	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC	Lignans, neolignans and related compounds	248.4598323
Thalidasine|C09656	673.2895521	-1	[M+Na-2H]-	SVQMVSCWYACSCP-KYJUHHDHSA-N	C39H44N2O7	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC	Lignans, neolignans and related compounds	250.7796529
Thalidasine|C09656	697.3130521	-1	[M+HCOO]-	SVQMVSCWYACSCP-KYJUHHDHSA-N	C39H44N2O7	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC	Lignans, neolignans and related compounds	253.4682777
Dehydrojuvabione|C09657	263.1652448	-1	[M-H]-	DEMNMQDWPCIOLA-OLZOCXBDSA-N	C16H24O3	C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	170.0097315
Dehydrojuvabione|C09657	285.1472448	-1	[M+Na-2H]-	DEMNMQDWPCIOLA-OLZOCXBDSA-N	C16H24O3	C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	170.726266
Dehydrojuvabione|C09657	309.1707448	-1	[M+HCOO]-	DEMNMQDWPCIOLA-OLZOCXBDSA-N	C16H24O3	C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	171.6410558
Dehydromyodesmone|C09658	229.12338	-1	[M-H]-	UFRHZDWJDMQBIC-NSHDSACASA-N	C15H18O2	C[C@H]1CCC(=C1C(=O)C=C(C)C)C2=COC=C2	Aromatic monoterpenoids	159.4369493
Dehydromyodesmone|C09658	251.10538	-1	[M+Na-2H]-	UFRHZDWJDMQBIC-NSHDSACASA-N	C15H18O2	C[C@H]1CCC(=C1C(=O)C=C(C)C)C2=COC=C2	Aromatic monoterpenoids	159.5416412
Dehydromyodesmone|C09658	275.12888	-1	[M+HCOO]-	UFRHZDWJDMQBIC-NSHDSACASA-N	C15H18O2	C[C@H]1CCC(=C1C(=O)C=C(C)C)C2=COC=C2	Aromatic monoterpenoids	159.7682361
Thalmine|C09659	607.2813373	-1	[M-H]-	CASHVZNATRNXDE-KYJUHHDHSA-N	C37H40N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC	Lignans, neolignans and related compounds	236.7178268
Thalmine|C09659	629.2633373	-1	[M+Na-2H]-	CASHVZNATRNXDE-KYJUHHDHSA-N	C37H40N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC	Lignans, neolignans and related compounds	238.3683688
Thalmine|C09659	653.2868373	-1	[M+HCOO]-	CASHVZNATRNXDE-KYJUHHDHSA-N	C37H40N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC	Lignans, neolignans and related compounds	240.3341907
Dehydrongaione|C09660	247.1339447	-1	[M-H]-	QQYXBLIHHIHFCW-LSDHHAIUSA-N	C15H20O3	CC(=CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C)C	Heteroaromatic compounds	164.9615041
Dehydrongaione|C09660	269.1159447	-1	[M+Na-2H]-	QQYXBLIHHIHFCW-LSDHHAIUSA-N	C15H20O3	CC(=CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C)C	Heteroaromatic compounds	165.2382887
Dehydrongaione|C09660	293.1394447	-1	[M+HCOO]-	QQYXBLIHHIHFCW-LSDHHAIUSA-N	C15H20O3	CC(=CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C)C	Heteroaromatic compounds	165.6673793
Thalsimine|C09661	635.2762519	-1	[M-H]-	YWNUNVSMOKMJMG-LJAQVGFWSA-N	C38H40N2O7	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5	Tannins	243.7593894
Thalsimine|C09661	657.2582519	-1	[M+Na-2H]-	YWNUNVSMOKMJMG-LJAQVGFWSA-N	C38H40N2O7	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5	Tannins	245.6679516
Thalsimine|C09661	681.2817519	-1	[M+HCOO]-	YWNUNVSMOKMJMG-LJAQVGFWSA-N	C38H40N2O7	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5	Tannins	247.9113044
Diacetoxyscirpenol|C09662	365.1605534	-1	[M-H]-	AUGQEEXBDZWUJY-NMAPUUFXSA-N	C19H26O7	CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C	Trichothecenes	189.6857587
Diacetoxyscirpenol|C09662	387.1425534	-1	[M+Na-2H]-	AUGQEEXBDZWUJY-NMAPUUFXSA-N	C19H26O7	CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C	Trichothecenes	189.8727019
Diacetoxyscirpenol|C09662	411.1660534	-1	[M+HCOO]-	AUGQEEXBDZWUJY-NMAPUUFXSA-N	C19H26O7	CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C	Trichothecenes	190.2187215
alpha-Eudesmol|C09663	221.1910657	-1	[M-H]-	FCSRUSQUAVXUKK-VNHYZAJKSA-N	C15H26O	CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	161.8499295
alpha-Eudesmol|C09663	243.1730657	-1	[M+Na-2H]-	FCSRUSQUAVXUKK-VNHYZAJKSA-N	C15H26O	CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	162.5042592
alpha-Eudesmol|C09663	267.1965657	-1	[M+HCOO]-	FCSRUSQUAVXUKK-VNHYZAJKSA-N	C15H26O	CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	163.3312249
beta-Eudesmol|C09664	221.1910657	-1	[M-H]-	BOPIMTNSYWYZOC-VNHYZAJKSA-N	C15H26O	C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	161.336469
beta-Eudesmol|C09664	243.1730657	-1	[M+Na-2H]-	BOPIMTNSYWYZOC-VNHYZAJKSA-N	C15H26O	C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	162.016948
beta-Eudesmol|C09664	267.1965657	-1	[M+HCOO]-	BOPIMTNSYWYZOC-VNHYZAJKSA-N	C15H26O	C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	162.8724414
alpha-Farnesene|C09665	203.180501	-1	[M-H]-	CXENHBSYCFFKJS-VDQVFBMKSA-N	C15H24	CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C	Sesquiterpenoids	151.153216
alpha-Farnesene|C09665	225.162501	-1	[M+Na-2H]-	CXENHBSYCFFKJS-VDQVFBMKSA-N	C15H24	CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C	Sesquiterpenoids	152.0667159
alpha-Farnesene|C09665	249.186001	-1	[M+HCOO]-	CXENHBSYCFFKJS-VDQVFBMKSA-N	C15H24	CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C	Sesquiterpenoids	153.1827359
beta-Farnesene|C09666	203.180501	-1	[M-H]-	JSNRRGGBADWTMC-NTCAYCPXSA-N	C15H24	CC(=CCC/C(=C/CCC(=C)C=C)/C)C	Sesquiterpenoids	151.4316802
beta-Farnesene|C09666	225.162501	-1	[M+Na-2H]-	JSNRRGGBADWTMC-NTCAYCPXSA-N	C15H24	CC(=CCC/C(=C/CCC(=C)C=C)/C)C	Sesquiterpenoids	152.3562633
beta-Farnesene|C09666	249.186001	-1	[M+HCOO]-	JSNRRGGBADWTMC-NTCAYCPXSA-N	C15H24	CC(=CCC/C(=C/CCC(=C)C=C)/C)C	Sesquiterpenoids	153.4841977
Tiliacorine|C09667	575.2551225	-1	[M-H]-	DQIJJKSVYLLDQW-NSOVKSMOSA-N	C36H36N2O5	CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC	Lignans, neolignans and related compounds	237.2255006
Tiliacorine|C09667	597.2371225	-1	[M+Na-2H]-	DQIJJKSVYLLDQW-NSOVKSMOSA-N	C36H36N2O5	CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC	Lignans, neolignans and related compounds	238.9690862
Tiliacorine|C09667	621.2606225	-1	[M+HCOO]-	DQIJJKSVYLLDQW-NSOVKSMOSA-N	C36H36N2O5	CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC	Lignans, neolignans and related compounds	241.0461532
Fumagillin|C09668	457.2231537	-1	[M-H]-	NGGMYCMLYOUNGM-IJIYPQOHSA-N	C26H34O7	CC(=CCC1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C	Medium-chain fatty acids	208.4275376
Fumagillin|C09668	479.2051537	-1	[M+Na-2H]-	NGGMYCMLYOUNGM-IJIYPQOHSA-N	C26H34O7	CC(=CCC1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C	Medium-chain fatty acids	210.0527459
Fumagillin|C09668	503.2286537	-1	[M+HCOO]-	NGGMYCMLYOUNGM-IJIYPQOHSA-N	C26H34O7	CC(=CCC1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C	Medium-chain fatty acids	211.9888101
Trilobine|C09669	561.2394725	-1	[M-H]-	XZAXGQMTBGFTFE-SVBPBHIXSA-N	C35H34N2O5	CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6	Lignans, neolignans and related compounds	222.5374364
Trilobine|C09669	583.2214725	-1	[M+Na-2H]-	XZAXGQMTBGFTFE-SVBPBHIXSA-N	C35H34N2O5	CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6	Lignans, neolignans and related compounds	223.3845399
Trilobine|C09669	607.2449725	-1	[M+HCOO]-	XZAXGQMTBGFTFE-SVBPBHIXSA-N	C35H34N2O5	CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6	Lignans, neolignans and related compounds	224.478231
Xylopine|C09670	294.1135435	-1	[M-H]-	RFWCCZDSXIZJMF-CQSZACIVSA-N	C18H17NO3	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5	Aporphines	176.940538
Xylopine|C09670	316.0955435	-1	[M+Na-2H]-	RFWCCZDSXIZJMF-CQSZACIVSA-N	C18H17NO3	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5	Aporphines	176.0982103
Xylopine|C09670	340.1190435	-1	[M+HCOO]-	RFWCCZDSXIZJMF-CQSZACIVSA-N	C18H17NO3	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5	Aporphines	175.3082034
Xylopinine|C09671	354.1710585	-1	[M-H]-	YOAUKNYXWBTMMF-KRWDZBQOSA-N	C21H25NO4	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC	Protoberberine alkaloids and derivatives	193.4130069
Xylopinine|C09671	376.1530585	-1	[M+Na-2H]-	YOAUKNYXWBTMMF-KRWDZBQOSA-N	C21H25NO4	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC	Protoberberine alkaloids and derivatives	193.4131784
Xylopinine|C09671	400.1765585	-1	[M+HCOO]-	YOAUKNYXWBTMMF-KRWDZBQOSA-N	C21H25NO4	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC	Protoberberine alkaloids and derivatives	193.5634066
Germacrene B|C09672	203.180501	-1	[M-H]-	GXEGJTGWYVZSNR-SJRHNVSNSA-N	C15H24	C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C	Germacrane sesquiterpenoids	154.6693931
Germacrene B|C09672	225.162501	-1	[M+Na-2H]-	GXEGJTGWYVZSNR-SJRHNVSNSA-N	C15H24	C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C	Germacrane sesquiterpenoids	155.3163623
Germacrene B|C09672	249.186001	-1	[M+HCOO]-	GXEGJTGWYVZSNR-SJRHNVSNSA-N	C15H24	C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C	Germacrane sesquiterpenoids	156.1281193
Glutinosone|C09673	219.13903	-1	[M-H]-	AUWWCTMETLOZSD-HEQLZXTPSA-N	C14H20O2	C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C	Cyclohexenones	157.4382551
Glutinosone|C09673	241.12103	-1	[M+Na-2H]-	AUWWCTMETLOZSD-HEQLZXTPSA-N	C14H20O2	C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C	Cyclohexenones	157.8483149
Glutinosone|C09673	265.14453	-1	[M+HCOO]-	AUWWCTMETLOZSD-HEQLZXTPSA-N	C14H20O2	C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C	Cyclohexenones	158.4045481
Graphinone|C09674	295.1550741	-1	[M-H]-	NESRXFGQJARQNM-LQFWQHRQSA-N	C16H24O5	CC(=CCC1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C	Tertiary alcohols	176.9289112
Graphinone|C09674	317.1370741	-1	[M+Na-2H]-	NESRXFGQJARQNM-LQFWQHRQSA-N	C16H24O5	CC(=CCC1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C	Tertiary alcohols	177.1653575
Graphinone|C09674	341.1605741	-1	[M+HCOO]-	NESRXFGQJARQNM-LQFWQHRQSA-N	C16H24O5	CC(=CCC1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C	Tertiary alcohols	177.5572989
Guaiazulene|C09675	197.1335507	-1	[M-H]-	FWKQNCXZGNBPFD-UHFFFAOYSA-N	C15H18	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C	Guaianes	149.6291688
Guaiazulene|C09675	219.1155507	-1	[M+Na-2H]-	FWKQNCXZGNBPFD-UHFFFAOYSA-N	C15H18	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C	Guaianes	149.6607629
Guaiazulene|C09675	243.1390507	-1	[M+HCOO]-	FWKQNCXZGNBPFD-UHFFFAOYSA-N	C15H18	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C	Guaianes	149.7924522
Guaiol|C09676	221.1910657	-1	[M-H]-	TWVJWDMOZJXUID-SDDRHHMPSA-N	C15H26O	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O	Sesquiterpenoids	160.8675265
Guaiol|C09676	243.1730657	-1	[M+Na-2H]-	TWVJWDMOZJXUID-SDDRHHMPSA-N	C15H26O	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O	Sesquiterpenoids	161.5152109
Guaiol|C09676	267.1965657	-1	[M+HCOO]-	TWVJWDMOZJXUID-SDDRHHMPSA-N	C15H26O	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O	Sesquiterpenoids	162.3313205
Helminthosporal|C09677	233.1546801	-1	[M-H]-	VQXZGZPEZBQXFZ-UHFFFAOYSA-N	C15H22O2	CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O	Sesquiterpenoids	161.3696768
Helminthosporal|C09677	255.1366801	-1	[M+Na-2H]-	VQXZGZPEZBQXFZ-UHFFFAOYSA-N	C15H22O2	CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O	Sesquiterpenoids	161.7719603
Helminthosporal|C09677	279.1601801	-1	[M+HCOO]-	VQXZGZPEZBQXFZ-UHFFFAOYSA-N	C15H22O2	CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O	Sesquiterpenoids	162.3200055
Helminthosporol|C09678	235.1703302	-1	[M-H]-	JNDNSKMAFGPBFU-UHFFFAOYSA-N	C15H24O2	CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O	Sesquiterpenoids	162.2753542
Helminthosporol|C09678	257.1523302	-1	[M+Na-2H]-	JNDNSKMAFGPBFU-UHFFFAOYSA-N	C15H24O2	CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O	Sesquiterpenoids	162.779843
Helminthosporol|C09678	281.1758302	-1	[M+HCOO]-	JNDNSKMAFGPBFU-UHFFFAOYSA-N	C15H24O2	CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O	Sesquiterpenoids	163.4411578
Helminthosporoside A|C09679	883.3816242	-1	[M-H]-	USAJESQTSDBMKW-QQCQSHJHSA-N	C39H64O22	CC1=C2CC(CC[C@@]2(C[C@@H](C1)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)C)C(=C)CO[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](CO)O[C@H]6[C@@H]([C@H]([C@@H](O6)[C@@H](CO)O)O)O)O)O	Terpene glycosides	280.7536731
Helminthosporoside A|C09679	905.3636242	-1	[M+Na-2H]-	USAJESQTSDBMKW-QQCQSHJHSA-N	C39H64O22	CC1=C2CC(CC[C@@]2(C[C@@H](C1)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)C)C(=C)CO[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](CO)O[C@H]6[C@@H]([C@H]([C@@H](O6)[C@@H](CO)O)O)O)O)O	Terpene glycosides	285.7383228
Helminthosporoside A|C09679	929.3871242	-1	[M+HCOO]-	USAJESQTSDBMKW-QQCQSHJHSA-N	C39H64O22	CC1=C2CC(CC[C@@]2(C[C@@H](C1)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)C)C(=C)CO[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](CO)O[C@H]6[C@@H]([C@H]([C@@H](O6)[C@@H](CO)O)O)O)O)O	Terpene glycosides	291.2442077
Hemigossypol|C09680	259.0975591	-1	[M-H]-	WWHRTLINNBKCGL-UHFFFAOYSA-N	C15H16O4	CC1=CC(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O	Sesquiterpenoids	162.0980572
Hemigossypol|C09680	281.0795591	-1	[M+Na-2H]-	WWHRTLINNBKCGL-UHFFFAOYSA-N	C15H16O4	CC1=CC(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O	Sesquiterpenoids	161.9160694
Hemigossypol|C09680	305.1030591	-1	[M+HCOO]-	WWHRTLINNBKCGL-UHFFFAOYSA-N	C15H16O4	CC1=CC(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O	Sesquiterpenoids	161.8282892
Hernandulcin|C09681	235.1703302	-1	[M-H]-	HYQNKKAJVPMBDR-HIFRSBDPSA-N	C15H24O2	CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	163.4286244
Hernandulcin|C09681	257.1523302	-1	[M+Na-2H]-	HYQNKKAJVPMBDR-HIFRSBDPSA-N	C15H24O2	CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	164.150965
Hernandulcin|C09681	281.1758302	-1	[M+HCOO]-	HYQNKKAJVPMBDR-HIFRSBDPSA-N	C15H24O2	CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	165.0633988
Himachalol|C09682	221.1910657	-1	[M-H]-	BBAMLNIPVMLTSQ-VNHYZAJKSA-N	C15H26O	CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O	Himachalane and lippifoliane sesquiterpenoids	160.7982009
Himachalol|C09682	243.1730657	-1	[M+Na-2H]-	BBAMLNIPVMLTSQ-VNHYZAJKSA-N	C15H26O	CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O	Himachalane and lippifoliane sesquiterpenoids	161.4503759
Himachalol|C09682	267.1965657	-1	[M+HCOO]-	BBAMLNIPVMLTSQ-VNHYZAJKSA-N	C15H26O	CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O	Himachalane and lippifoliane sesquiterpenoids	162.2713158
Hirsutic acid C|C09683	263.1288593	-1	[M-H]-	IZLOHISHEUGGDJ-BLYYJXBTSA-N	C15H20O4	C[C@@]1(C[C@@H]2C[C@]34[C@H](O3)[C@@H](C(=C)[C@]4([C@@H]2C1)C)O)C(=O)O	Sesquiterpenoids	167.1666241
Hirsutic acid C|C09683	285.1108593	-1	[M+Na-2H]-	IZLOHISHEUGGDJ-BLYYJXBTSA-N	C15H20O4	C[C@@]1(C[C@@H]2C[C@]34[C@H](O3)[C@@H](C(=C)[C@]4([C@@H]2C1)C)O)C(=O)O	Sesquiterpenoids	166.9048676
Hirsutic acid C|C09683	309.1343593	-1	[M+HCOO]-	IZLOHISHEUGGDJ-BLYYJXBTSA-N	C15H20O4	C[C@@]1(C[C@@H]2C[C@]34[C@H](O3)[C@@H](C(=C)[C@]4([C@@H]2C1)C)O)C(=O)O	Sesquiterpenoids	166.736617
Humulene|C09684	203.180501	-1	[M-H]-	FAMPSKZZVDUYOS-HRGUGZIWSA-N	C15H24	C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C	Sesquiterpenoids	153.4293091
Humulene|C09684	225.162501	-1	[M+Na-2H]-	FAMPSKZZVDUYOS-HRGUGZIWSA-N	C15H24	C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C	Sesquiterpenoids	154.0210977
Humulene|C09684	249.186001	-1	[M+HCOO]-	FAMPSKZZVDUYOS-HRGUGZIWSA-N	C15H24	C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C	Sesquiterpenoids	154.7686038
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane|C09685	319.1914596	-1	[M-H]-	WWBNAQLGGJMUOJ-BIGGFVEDSA-N	C19H28O4	C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	184.1926309
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane|C09685	341.1734596	-1	[M+Na-2H]-	WWBNAQLGGJMUOJ-BIGGFVEDSA-N	C19H28O4	C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	184.4514524
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane|C09685	365.1969596	-1	[M+HCOO]-	WWBNAQLGGJMUOJ-BIGGFVEDSA-N	C19H28O4	C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	184.869471
Hydroxyisopatchoulenone|C09686	233.1546801	-1	[M-H]-	MCNAURNYDFSEML-APAOZMKASA-N	C15H22O2	C[C@H]1CC[C@H]([C@H](C2=C(C(=O)C[C@H]12)C)O)C(=C)C	Guaianes	161.1578006
Hydroxyisopatchoulenone|C09686	255.1366801	-1	[M+Na-2H]-	MCNAURNYDFSEML-APAOZMKASA-N	C15H22O2	C[C@H]1CC[C@H]([C@H](C2=C(C(=O)C[C@H]12)C)O)C(=C)C	Guaianes	161.5249039
Hydroxyisopatchoulenone|C09686	279.1601801	-1	[M+HCOO]-	MCNAURNYDFSEML-APAOZMKASA-N	C15H22O2	C[C@H]1CC[C@H]([C@H](C2=C(C(=O)C[C@H]12)C)O)C(=C)C	Guaianes	162.035544
Illudin M|C09687	247.1339447	-1	[M-H]-	QVMDIQLUNODCTG-OCCSQVGLSA-N	C15H20O3	CC1=C2[C@H](C(C=C2C(=O)[C@](C13CC3)(C)O)(C)C)O	Illudanes and illudins	163.897775
Illudin M|C09687	269.1159447	-1	[M+Na-2H]-	QVMDIQLUNODCTG-OCCSQVGLSA-N	C15H20O3	CC1=C2[C@H](C(C=C2C(=O)[C@](C13CC3)(C)O)(C)C)O	Illudanes and illudins	163.9296677
Illudin M|C09687	293.1394447	-1	[M+HCOO]-	QVMDIQLUNODCTG-OCCSQVGLSA-N	C15H20O3	CC1=C2[C@H](C(C=C2C(=O)[C@](C13CC3)(C)O)(C)C)O	Illudanes and illudins	164.0757608
Illudin S|C09688	263.1288593	-1	[M-H]-	DDLLIYKVDWPHJI-RDBSUJKOSA-N	C15H20O4	CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)O	Illudanes and illudins	166.1118637
Illudin S|C09688	285.1108593	-1	[M+Na-2H]-	DDLLIYKVDWPHJI-RDBSUJKOSA-N	C15H20O4	CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)O	Illudanes and illudins	166.0766886
Illudin S|C09688	309.1343593	-1	[M+HCOO]-	DDLLIYKVDWPHJI-RDBSUJKOSA-N	C15H20O4	CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)O	Illudanes and illudins	166.1537701
Ipomeamarone|C09689	249.1495947	-1	[M-H]-	WOFDWNOSFDVCDF-CABCVRRESA-N	C15H22O3	CC(C)CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C	Heteroaromatic compounds	167.1639488
Ipomeamarone|C09689	271.1315947	-1	[M+Na-2H]-	WOFDWNOSFDVCDF-CABCVRRESA-N	C15H22O3	CC(C)CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C	Heteroaromatic compounds	167.586359
Ipomeamarone|C09689	295.1550947	-1	[M+HCOO]-	WOFDWNOSFDVCDF-CABCVRRESA-N	C15H22O3	CC(C)CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C	Heteroaromatic compounds	168.1760906
alpha-Irone|C09690	205.1597655	-1	[M-H]-	JZQOJFLIJNRDHK-UZPJXDOOSA-N	C14H22O	C[C@@H]1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C	Sesquiterpenoids	154.9359867
alpha-Irone|C09690	227.1417655	-1	[M+Na-2H]-	JZQOJFLIJNRDHK-UZPJXDOOSA-N	C14H22O	C[C@@H]1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C	Sesquiterpenoids	155.8334357
alpha-Irone|C09690	251.1652655	-1	[M+HCOO]-	JZQOJFLIJNRDHK-UZPJXDOOSA-N	C14H22O	C[C@@H]1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C	Sesquiterpenoids	156.9180236
Isovelleral|C09692	231.13903	-1	[M-H]-	PJAAESPGJOSQGZ-DZGBDDFRSA-N	C15H20O2	C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O	Organic oxides	161.4333624
Isovelleral|C09692	253.12103	-1	[M+Na-2H]-	PJAAESPGJOSQGZ-DZGBDDFRSA-N	C15H20O2	C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O	Organic oxides	161.4637013
Isovelleral|C09692	277.14453	-1	[M+HCOO]-	PJAAESPGJOSQGZ-DZGBDDFRSA-N	C15H20O2	C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O	Organic oxides	161.6059779
Juvabione|C09693	265.1808949	-1	[M-H]-	IIWNDLDEVPJIBT-OLZOCXBDSA-N	C16H26O3	C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	171.3451902
Juvabione|C09693	287.1628949	-1	[M+Na-2H]-	IIWNDLDEVPJIBT-OLZOCXBDSA-N	C16H26O3	C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	172.2046272
Juvabione|C09693	311.1863949	-1	[M+HCOO]-	IIWNDLDEVPJIBT-OLZOCXBDSA-N	C16H26O3	C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	173.2770577
Juvenile hormone III|C09694	265.1808949	-1	[M-H]-	QVJMXSGZTCGLHZ-HONBPKQLSA-N	C16H26O3	C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C	Monocyclic monoterpenoids	171.3299192
Juvenile hormone III|C09694	287.1628949	-1	[M+Na-2H]-	QVJMXSGZTCGLHZ-HONBPKQLSA-N	C16H26O3	C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C	Monocyclic monoterpenoids	172.1885634
Juvenile hormone III|C09694	311.1863949	-1	[M+HCOO]-	QVJMXSGZTCGLHZ-HONBPKQLSA-N	C16H26O3	C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C	Monocyclic monoterpenoids	173.2636405
Lacinilene C 7-methyl ether|C09695	259.1339447	-1	[M-H]-	VMEKKHYIQYOLHA-MRXNPFEDSA-N	C16H20O3	CC1=C(C=C2C(=C1)C(=CC(=O)[C@]2(C)O)C(C)C)OC	Sesquiterpenoids	167.2530639
Lacinilene C 7-methyl ether|C09695	281.1159447	-1	[M+Na-2H]-	VMEKKHYIQYOLHA-MRXNPFEDSA-N	C16H20O3	CC1=C(C=C2C(=C1)C(=CC(=O)[C@]2(C)O)C(C)C)OC	Sesquiterpenoids	167.4075378
Lacinilene C 7-methyl ether|C09695	305.1394447	-1	[M+HCOO]-	VMEKKHYIQYOLHA-MRXNPFEDSA-N	C16H20O3	CC1=C(C=C2C(=C1)C(=CC(=O)[C@]2(C)O)C(C)C)OC	Sesquiterpenoids	167.6919658
Lactaroviolin|C09696	209.0971652	-1	[M-H]-	PUEUPUYRYIOTKZ-UHFFFAOYSA-N	C15H14O	CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)C=O	Guaianes	149.3665572
Lactaroviolin|C09696	231.0791652	-1	[M+Na-2H]-	PUEUPUYRYIOTKZ-UHFFFAOYSA-N	C15H14O	CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)C=O	Guaianes	149.0917238
Lactaroviolin|C09696	255.1026652	-1	[M+HCOO]-	PUEUPUYRYIOTKZ-UHFFFAOYSA-N	C15H14O	CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)C=O	Guaianes	148.8897866
Laserpitin|C09697	449.2544539	-1	[M-H]-	LYTPVRMVQVQYGM-NVWKHIKUSA-N	C25H38O7	C/C=C(/C)\C(=O)O[C@H]1C[C@@](C(=O)[C@H]([C@@]2([C@@H]1[C@@](CC2)(C(C)C)O)C)OC(=O)/C(=C\C)/C)(C)O	Sesquiterpenoids	211.0268753
Laserpitin|C09697	471.2364539	-1	[M+Na-2H]-	LYTPVRMVQVQYGM-NVWKHIKUSA-N	C25H38O7	C/C=C(/C)\C(=O)O[C@H]1C[C@@](C(=O)[C@H]([C@@]2([C@@H]1[C@@](CC2)(C(C)C)O)C)OC(=O)/C(=C\C)/C)(C)O	Sesquiterpenoids	212.6344296
Laserpitin|C09697	495.2599539	-1	[M+HCOO]-	LYTPVRMVQVQYGM-NVWKHIKUSA-N	C25H38O7	C/C=C(/C)\C(=O)O[C@H]1C[C@@](C(=O)[C@H]([C@@]2([C@@H]1[C@@](CC2)(C(C)C)O)C)OC(=O)/C(=C\C)/C)(C)O	Sesquiterpenoids	214.5441457
Ledol|C09698	221.1910657	-1	[M-H]-	AYXPYQRXGNDJFU-AOWZIMASSA-N	C15H26O	C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O	5,10-cycloaromadendrane sesquiterpenoids	161.9565942
Ledol|C09698	243.1730657	-1	[M+Na-2H]-	AYXPYQRXGNDJFU-AOWZIMASSA-N	C15H26O	C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O	5,10-cycloaromadendrane sesquiterpenoids	162.332979
Ledol|C09698	267.1965657	-1	[M+HCOO]-	AYXPYQRXGNDJFU-AOWZIMASSA-N	C15H26O	C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O	5,10-cycloaromadendrane sesquiterpenoids	162.8538812
Longifolene|C09699	203.180501	-1	[M-H]-	PDSNLYSELAIEBU-UHFFFAOYSA-N	C15H24	CC1(CCCC2(C3C1C(C2=C)CC3)C)C	Sesquiterpenoids	156.6316769
Longifolene|C09699	225.162501	-1	[M+Na-2H]-	PDSNLYSELAIEBU-UHFFFAOYSA-N	C15H24	CC1(CCCC2(C3C1C(C2=C)CC3)C)C	Sesquiterpenoids	156.9641965
Longifolene|C09699	249.186001	-1	[M+HCOO]-	PDSNLYSELAIEBU-UHFFFAOYSA-N	C15H24	CC1(CCCC2(C3C1C(C2=C)CC3)C)C	Sesquiterpenoids	157.4281324
Lubimin|C09700	235.1703302	-1	[M-H]-	CEVNHRPKRNTGKO-ZSAUSMIDSA-N	C15H24O2	C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O	Sesquiterpenoids	162.7045974
Lubimin|C09700	257.1523302	-1	[M+Na-2H]-	CEVNHRPKRNTGKO-ZSAUSMIDSA-N	C15H24O2	C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O	Sesquiterpenoids	163.1698183
Lubimin|C09700	281.1758302	-1	[M+HCOO]-	CEVNHRPKRNTGKO-ZSAUSMIDSA-N	C15H24O2	C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O	Sesquiterpenoids	163.792854
Marasmic acid|C09701	261.1132092	-1	[M-H]-	BIUVCPLWWOLECJ-LIHVSQBMSA-N	C15H18O4	CC1(C[C@H]2C=C([C@]34C[C@@]3([C@H]2C1)C(=O)OC4O)C=O)C	Delta valerolactones	165.9043024
Marasmic acid|C09701	283.0952092	-1	[M+Na-2H]-	BIUVCPLWWOLECJ-LIHVSQBMSA-N	C15H18O4	CC1(C[C@H]2C=C([C@]34C[C@@]3([C@H]2C1)C(=O)OC4O)C=O)C	Delta valerolactones	165.5145315
Marasmic acid|C09701	307.1187092	-1	[M+HCOO]-	BIUVCPLWWOLECJ-LIHVSQBMSA-N	C15H18O4	CC1(C[C@H]2C=C([C@]34C[C@@]3([C@H]2C1)C(=O)OC4O)C=O)C	Delta valerolactones	165.203677
Mukaadial|C09702	265.1445094	-1	[M-H]-	AMHCJQBKGMEAAJ-NZBPQXDJSA-N	C15H22O4	C[C@]12CCCC([C@@H]1[C@H](C=C([C@@]2(C=O)O)C=O)O)(C)C	Tertiary alcohols	166.0630354
Mukaadial|C09702	287.1265094	-1	[M+Na-2H]-	AMHCJQBKGMEAAJ-NZBPQXDJSA-N	C15H22O4	C[C@]12CCCC([C@@H]1[C@H](C=C([C@@]2(C=O)O)C=O)O)(C)C	Tertiary alcohols	166.3364769
Mukaadial|C09702	311.1500094	-1	[M+HCOO]-	AMHCJQBKGMEAAJ-NZBPQXDJSA-N	C15H22O4	C[C@]12CCCC([C@@H]1[C@H](C=C([C@@]2(C=O)O)C=O)O)(C)C	Tertiary alcohols	166.7511644
Nerolidol|C09704	221.1910657	-1	[M-H]-	FQTLCLSUCSAZDY-ATGUSINASA-N	C15H26O	CC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)C	Sesquiterpenoids	158.3390292
Nerolidol|C09704	243.1730657	-1	[M+Na-2H]-	FQTLCLSUCSAZDY-ATGUSINASA-N	C15H26O	CC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)C	Sesquiterpenoids	159.3801796
Nerolidol|C09704	267.1965657	-1	[M+HCOO]-	FQTLCLSUCSAZDY-ATGUSINASA-N	C15H26O	CC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)C	Sesquiterpenoids	160.6410444
Patchouli alcohol|C09705	221.1910657	-1	[M-H]-	GGHMUJBZYLPWFD-DUNKBJDJSA-N	C15H26O	C[C@H]1CCC2([C@@]3(C1CC(C2(C)C)CC3)C)O	Tertiary alcohols	162.0471562
Patchouli alcohol|C09705	243.1730657	-1	[M+Na-2H]-	GGHMUJBZYLPWFD-DUNKBJDJSA-N	C15H26O	C[C@H]1CCC2([C@@]3(C1CC(C2(C)C)CC3)C)O	Tertiary alcohols	162.4426544
Patchouli alcohol|C09705	267.1965657	-1	[M+HCOO]-	GGHMUJBZYLPWFD-DUNKBJDJSA-N	C15H26O	C[C@H]1CCC2([C@@]3(C1CC(C2(C)C)CC3)C)O	Tertiary alcohols	162.9845045
Petasin|C09706	315.196545	-1	[M-H]-	ISTBXSFGFOYLTM-NZEDGPFZSA-N	C20H28O3	C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	184.4769119
Petasin|C09706	337.178545	-1	[M+Na-2H]-	ISTBXSFGFOYLTM-NZEDGPFZSA-N	C20H28O3	C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	184.9138286
Petasin|C09706	361.202045	-1	[M+HCOO]-	ISTBXSFGFOYLTM-NZEDGPFZSA-N	C20H28O3	C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	185.5287468
Phaseic acid|C09707	279.1237739	-1	[M-H]-	IZGYIFFQBZWOLJ-UUZREKTLSA-N	C15H20O5	C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O	Abscisic acids and derivatives	169.4217127
Phaseic acid|C09707	301.1057739	-1	[M+Na-2H]-	IZGYIFFQBZWOLJ-UUZREKTLSA-N	C15H20O5	C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O	Abscisic acids and derivatives	169.669532
Phaseic acid|C09707	325.1292739	-1	[M+HCOO]-	IZGYIFFQBZWOLJ-UUZREKTLSA-N	C15H20O5	C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O	Abscisic acids and derivatives	170.0661983
Phomenone|C09708	263.1288593	-1	[M-H]-	WKZMDQXEUJZALS-OANMRLRGSA-N	C15H20O4	C[C@H]1[C@@H](CCC2=CC(=O)[C@]3([C@@H]([C@]12C)O3)C(=C)CO)O	Sesquiterpenoids	166.681112
Phomenone|C09708	285.1108593	-1	[M+Na-2H]-	WKZMDQXEUJZALS-OANMRLRGSA-N	C15H20O4	C[C@H]1[C@@H](CCC2=CC(=O)[C@]3([C@@H]([C@]12C)O3)C(=C)CO)O	Sesquiterpenoids	166.6236685
Phomenone|C09708	309.1343593	-1	[M+HCOO]-	WKZMDQXEUJZALS-OANMRLRGSA-N	C15H20O4	C[C@H]1[C@@H](CCC2=CC(=O)[C@]3([C@@H]([C@]12C)O3)C(=C)CO)O	Sesquiterpenoids	166.6799362
Phytuberin|C09709	293.1758095	-1	[M-H]-	YARAJYKHRCCDLG-XLNGHYISSA-N	C17H26O4	CC(=O)OC(C)(C)[C@@H]1CC[C@]2(CO[C@]3([C@]2(C1)OC=C3)C)C	Sesquiterpenoids	177.4454369
Phytuberin|C09709	315.1578095	-1	[M+Na-2H]-	YARAJYKHRCCDLG-XLNGHYISSA-N	C17H26O4	CC(=O)OC(C)(C)[C@@H]1CC[C@]2(CO[C@]3([C@]2(C1)OC=C3)C)C	Sesquiterpenoids	177.7427064
Phytuberin|C09709	339.1813095	-1	[M+HCOO]-	YARAJYKHRCCDLG-XLNGHYISSA-N	C17H26O4	CC(=O)OC(C)(C)[C@@H]1CC[C@]2(CO[C@]3([C@]2(C1)OC=C3)C)C	Sesquiterpenoids	178.1967484
Pinguisone|C09710	231.13903	-1	[M-H]-	LJFIDWTVIFBAAF-ZMRCNFHJSA-N	C15H20O2	C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C	Sesquiterpenoids	162.1857358
Pinguisone|C09710	253.12103	-1	[M+Na-2H]-	LJFIDWTVIFBAAF-ZMRCNFHJSA-N	C15H20O2	C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C	Sesquiterpenoids	162.1854546
Pinguisone|C09710	277.14453	-1	[M+HCOO]-	LJFIDWTVIFBAAF-ZMRCNFHJSA-N	C15H20O2	C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C	Sesquiterpenoids	162.2954309
Piperdial|C09711	249.1495947	-1	[M-H]-	XXMVNOYKYOCDTD-OMRNGCIESA-N	C15H22O3	C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)C=O)C=O	Secondary alcohols	164.4382435
Piperdial|C09711	271.1315947	-1	[M+Na-2H]-	XXMVNOYKYOCDTD-OMRNGCIESA-N	C15H22O3	C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)C=O)C=O	Secondary alcohols	164.7836235
Piperdial|C09711	295.1550947	-1	[M+HCOO]-	XXMVNOYKYOCDTD-OMRNGCIESA-N	C15H22O3	C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)C=O)C=O	Secondary alcohols	165.2774763
Polygodial|C09712	233.1546801	-1	[M-H]-	AZJUJOFIHHNCSV-KCQAQPDRSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C	Organic oxides	161.224391
Polygodial|C09712	255.1366801	-1	[M+Na-2H]-	AZJUJOFIHHNCSV-KCQAQPDRSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C	Organic oxides	161.6334022
Polygodial|C09712	279.1601801	-1	[M+HCOO]-	AZJUJOFIHHNCSV-KCQAQPDRSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C	Organic oxides	162.1899913
Rhipocephalin|C09714	375.1812888	-1	[M-H]-	BQBCCTYBKVNOPS-ZRRPUCMRSA-N	C21H28O6	CC(=C/C=C/C(=C/CC(/C(=C\OC(=O)C)/C=C/OC(=O)C)OC(=O)C)/C)C	Sesquiterpenoids	194.8577969
Rhipocephalin|C09714	397.1632888	-1	[M+Na-2H]-	BQBCCTYBKVNOPS-ZRRPUCMRSA-N	C21H28O6	CC(=C/C=C/C(=C/CC(/C(=C\OC(=O)C)/C=C/OC(=O)C)OC(=O)C)/C)C	Sesquiterpenoids	196.0584034
Rhipocephalin|C09714	421.1867888	-1	[M+HCOO]-	BQBCCTYBKVNOPS-ZRRPUCMRSA-N	C21H28O6	CC(=C/C=C/C(=C/CC(/C(=C\OC(=O)C)/C=C/OC(=O)C)OC(=O)C)/C)C	Sesquiterpenoids	197.5244729
Rishitin|C09715	221.1546801	-1	[M-H]-	XSCYYIVXGBKTOC-GZZJDILISA-N	C14H22O2	C[C@@H]1[C@H]([C@@H](CC2=C1C[C@@H](CC2)C(=C)C)O)O	1,2-diols	158.4339227
Rishitin|C09715	243.1366801	-1	[M+Na-2H]-	XSCYYIVXGBKTOC-GZZJDILISA-N	C14H22O2	C[C@@H]1[C@H]([C@@H](CC2=C1C[C@@H](CC2)C(=C)C)O)O	1,2-diols	158.9268249
Rishitin|C09715	267.1601801	-1	[M+HCOO]-	XSCYYIVXGBKTOC-GZZJDILISA-N	C14H22O2	C[C@@H]1[C@H]([C@@H](CC2=C1C[C@@H](CC2)C(=C)C)O)O	1,2-diols	159.5751647
Roridin A|C09716	531.2599332	-1	[M-H]-	NSFWWJIQIKBZMJ-YKNYLIOZSA-N	C29H40O9	C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O	Trichothecenes	213.2310836
Roridin A|C09716	553.2419332	-1	[M+Na-2H]-	NSFWWJIQIKBZMJ-YKNYLIOZSA-N	C29H40O9	C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O	Trichothecenes	215.198057
Roridin A|C09716	577.2654332	-1	[M+HCOO]-	NSFWWJIQIKBZMJ-YKNYLIOZSA-N	C29H40O9	C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O	Trichothecenes	217.5000131
Rugosal A|C09717	265.1445094	-1	[M-H]-	NTVXLOKDTRVPSZ-FQKPHLNHSA-N	C15H22O4	CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@H](C2)OO3)C=O)O)C	1,2-dioxanes	168.5092317
Rugosal A|C09717	287.1265094	-1	[M+Na-2H]-	NTVXLOKDTRVPSZ-FQKPHLNHSA-N	C15H22O4	CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@H](C2)OO3)C=O)O)C	1,2-dioxanes	168.5540181
Rugosal A|C09717	311.1500094	-1	[M+HCOO]-	NTVXLOKDTRVPSZ-FQKPHLNHSA-N	C15H22O4	CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@H](C2)OO3)C=O)O)C	1,2-dioxanes	168.7237254
beta-Santalene|C09718	203.180501	-1	[M-H]-	PGBNIHXXFQBCPU-ILXRZTDVSA-N	C15H24	CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C	Sesquiterpenoids	158.1011665
beta-Santalene|C09718	225.162501	-1	[M+Na-2H]-	PGBNIHXXFQBCPU-ILXRZTDVSA-N	C15H24	CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C	Sesquiterpenoids	158.6562105
beta-Santalene|C09718	249.186001	-1	[M+HCOO]-	PGBNIHXXFQBCPU-ILXRZTDVSA-N	C15H24	CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C	Sesquiterpenoids	159.3728542
alpha-Santalol|C09719	219.1754156	-1	[M-H]-	PDEQKAVEYSOLJX-YHYXMXQVSA-N	C15H24O	C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO	Sesquiterpenoids	161.9156864
alpha-Santalol|C09719	241.1574156	-1	[M+Na-2H]-	PDEQKAVEYSOLJX-YHYXMXQVSA-N	C15H24O	C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO	Sesquiterpenoids	162.2333061
alpha-Santalol|C09719	265.1809156	-1	[M+HCOO]-	PDEQKAVEYSOLJX-YHYXMXQVSA-N	C15H24O	C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO	Sesquiterpenoids	162.6931607
beta-Santalol|C09720	219.1754156	-1	[M-H]-	OJYKYCDSGQGTRJ-WZUFQYTHSA-N	C15H24O	C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO	Sesquiterpenoids	160.9958529
beta-Santalol|C09720	241.1574156	-1	[M+Na-2H]-	OJYKYCDSGQGTRJ-WZUFQYTHSA-N	C15H24O	C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO	Sesquiterpenoids	161.5431787
beta-Santalol|C09720	265.1809156	-1	[M+HCOO]-	OJYKYCDSGQGTRJ-WZUFQYTHSA-N	C15H24O	C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO	Sesquiterpenoids	162.2561704
Sclerosporin|C09721	233.1546801	-1	[M-H]-	WMNZIVZTRJKKHL-MBNYWOFBSA-N	C15H22O2	CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O	Sesquiterpenoids	161.1113762
Sclerosporin|C09721	255.1366801	-1	[M+Na-2H]-	WMNZIVZTRJKKHL-MBNYWOFBSA-N	C15H22O2	CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O	Sesquiterpenoids	161.4517482
Sclerosporin|C09721	279.1601801	-1	[M+HCOO]-	WMNZIVZTRJKKHL-MBNYWOFBSA-N	C15H22O2	CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O	Sesquiterpenoids	161.9331676
Seiricardine A|C09722	237.1859803	-1	[M-H]-	CGKHVNUMMHTZJY-UMBPPFEGSA-N	C15H26O2	C[C@H]1[C@@](CC[C@H]2[C@]1(C[C@@H]([C@H]2C(=C)C)O)C)(C)O	Tertiary alcohols	164.1978317
Seiricardine A|C09722	259.1679803	-1	[M+Na-2H]-	CGKHVNUMMHTZJY-UMBPPFEGSA-N	C15H26O2	C[C@H]1[C@@](CC[C@H]2[C@]1(C[C@@H]([C@H]2C(=C)C)O)C)(C)O	Tertiary alcohols	164.7894076
Seiricardine A|C09722	283.1914803	-1	[M+HCOO]-	CGKHVNUMMHTZJY-UMBPPFEGSA-N	C15H26O2	C[C@H]1[C@@](CC[C@H]2[C@]1(C[C@@H]([C@H]2C(=C)C)O)C)(C)O	Tertiary alcohols	165.5509873
beta-Selinene|C09723	203.180501	-1	[M-H]-	YOVSPTNQHMDJAG-QLFBSQMISA-N	C15H24	CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	157.1571892
beta-Selinene|C09723	225.162501	-1	[M+Na-2H]-	YOVSPTNQHMDJAG-QLFBSQMISA-N	C15H24	CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	157.7808324
beta-Selinene|C09723	249.186001	-1	[M+HCOO]-	YOVSPTNQHMDJAG-QLFBSQMISA-N	C15H24	CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	158.568792
Lonchocarpol A|C09724	407.1863742	-1	[M-H]-	HCNLDGTUMBOHKT-NRFANRHFSA-N	C25H28O5	CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C	8-prenylated flavanones	201.3319504
Lonchocarpol A|C09724	429.1683742	-1	[M+Na-2H]-	HCNLDGTUMBOHKT-NRFANRHFSA-N	C25H28O5	CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C	8-prenylated flavanones	201.4442078
Lonchocarpol A|C09724	453.1918742	-1	[M+HCOO]-	HCNLDGTUMBOHKT-NRFANRHFSA-N	C25H28O5	CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C	8-prenylated flavanones	201.7349894
Shiromodiol diacetate|C09725	337.2020243	-1	[M-H]-	DRGFRBPYLMWXJS-RUQCQGRMSA-N	C19H30O5	C/C/1=C\CC[C@]2([C@@H](O2)[C@@H]([C@@H]([C@H](C1)OC(=O)C)C(C)C)OC(=O)C)C	Germacrane sesquiterpenoids	187.1922557
Shiromodiol diacetate|C09725	359.1840243	-1	[M+Na-2H]-	DRGFRBPYLMWXJS-RUQCQGRMSA-N	C19H30O5	C/C/1=C\CC[C@]2([C@@H](O2)[C@@H]([C@@H]([C@H](C1)OC(=O)C)C(C)C)OC(=O)C)C	Germacrane sesquiterpenoids	187.8254837
Shiromodiol diacetate|C09725	383.2075243	-1	[M+HCOO]-	DRGFRBPYLMWXJS-RUQCQGRMSA-N	C19H30O5	C/C/1=C\CC[C@]2([C@@H](O2)[C@@H]([C@@H]([C@H](C1)OC(=O)C)C(C)C)OC(=O)C)C	Germacrane sesquiterpenoids	188.6549044
Dracorubin|C09726	487.1550741	-1	[M-H]-	FWKBXSPDFCAHFN-DEOSSOPVSA-N	C32H24O5	CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7	Biflavonoids and polyflavonoids	207.3635502
Dracorubin|C09726	509.1370741	-1	[M+Na-2H]-	FWKBXSPDFCAHFN-DEOSSOPVSA-N	C32H24O5	CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7	Biflavonoids and polyflavonoids	207.2777715
Dracorubin|C09726	533.1605741	-1	[M+HCOO]-	FWKBXSPDFCAHFN-DEOSSOPVSA-N	C32H24O5	CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7	Biflavonoids and polyflavonoids	207.3655114
alpha-Sinensal|C09729	217.1597655	-1	[M-H]-	PFSTYGCNVAVZBK-JQGMZEBDSA-N	C15H22O	C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	154.9876282
alpha-Sinensal|C09729	239.1417655	-1	[M+Na-2H]-	PFSTYGCNVAVZBK-JQGMZEBDSA-N	C15H22O	C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	155.8384209
alpha-Sinensal|C09729	263.1652655	-1	[M+HCOO]-	PFSTYGCNVAVZBK-JQGMZEBDSA-N	C15H22O	C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	156.8892222
beta-Sinensal|C09730	217.1597655	-1	[M-H]-	NOPLRNXKHZRXHT-YFVJMOTDSA-N	C15H22O	C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	155.1030657
beta-Sinensal|C09730	239.1417655	-1	[M+Na-2H]-	NOPLRNXKHZRXHT-YFVJMOTDSA-N	C15H22O	C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	155.9570823
beta-Sinensal|C09730	263.1652655	-1	[M+HCOO]-	NOPLRNXKHZRXHT-YFVJMOTDSA-N	C15H22O	C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	157.0112138
Epigallocatechin 3-gallate|C09731	457.0776115	-1	[M-H]-	WMBWREPUVVBILR-WIYYLYMNSA-N	C22H18O11	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	Catechin gallates	201.529803
Epigallocatechin 3-gallate|C09731	479.0596115	-1	[M+Na-2H]-	WMBWREPUVVBILR-WIYYLYMNSA-N	C22H18O11	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	Catechin gallates	201.6177563
Epigallocatechin 3-gallate|C09731	503.0831115	-1	[M+HCOO]-	WMBWREPUVVBILR-WIYYLYMNSA-N	C22H18O11	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	Catechin gallates	201.8720429
Eriocitrin|C09732	595.1668206	-1	[M-H]-	OMQADRGFMLGFJF-MNPJBKLOSA-N	C27H32O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	224.6318465
Eriocitrin|C09732	617.1488206	-1	[M+Na-2H]-	OMQADRGFMLGFJF-MNPJBKLOSA-N	C27H32O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	226.9285196
Eriocitrin|C09732	641.1723206	-1	[M+HCOO]-	OMQADRGFMLGFJF-MNPJBKLOSA-N	C27H32O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	229.5899259
Sirenin|C09733	235.1703302	-1	[M-H]-	BOEUJLMNWCJKHN-KSMMAEIZSA-N	C15H24O2	C/C(=C\CC[C@@]1([C@@H]2[C@H]1C=C(CC2)CO)C)/CO	Sesquiterpenoids	164.3473951
Sirenin|C09733	257.1523302	-1	[M+Na-2H]-	BOEUJLMNWCJKHN-KSMMAEIZSA-N	C15H24O2	C/C(=C\CC[C@@]1([C@@H]2[C@H]1C=C(CC2)CO)C)/CO	Sesquiterpenoids	164.8806348
Sirenin|C09733	281.1758302	-1	[M+HCOO]-	BOEUJLMNWCJKHN-KSMMAEIZSA-N	C15H24O2	C/C(=C\CC[C@@]1([C@@H]2[C@H]1C=C(CC2)CO)C)/CO	Sesquiterpenoids	165.5863937
Farrerol|C09734	299.0924737	-1	[M-H]-	DYHOLQACRGJEHX-ZDUSSCGKSA-N	C17H16O5	CC1=C(C2=C(C(=C1O)C)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O	Flavanones	173.1669366
Farrerol|C09734	321.0744737	-1	[M+Na-2H]-	DYHOLQACRGJEHX-ZDUSSCGKSA-N	C17H16O5	CC1=C(C2=C(C(=C1O)C)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O	Flavanones	172.6700705
Farrerol|C09734	345.0979737	-1	[M+HCOO]-	DYHOLQACRGJEHX-ZDUSSCGKSA-N	C17H16O5	CC1=C(C2=C(C(=C1O)C)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O	Flavanones	172.2624781
Fisetinidol|C09735	273.0768237	-1	[M-H]-	VFZYLYJWCROVLO-DZGCQCFKSA-N	C15H14O5	C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O	Flavan-3-ols	164.8061794
Fisetinidol|C09735	295.0588237	-1	[M+Na-2H]-	VFZYLYJWCROVLO-DZGCQCFKSA-N	C15H14O5	C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O	Flavan-3-ols	164.3403698
Fisetinidol|C09735	319.0823237	-1	[M+HCOO]-	VFZYLYJWCROVLO-DZGCQCFKSA-N	C15H14O5	C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O	Flavan-3-ols	163.9579419
Fisetinidol-4beta-ol|C09736	289.0717383	-1	[M-H]-	OFZBQQUVMQGHDJ-SOUVJXGZSA-N	C15H14O6	C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(O2)C=C(C=C3)O)O)O)O)O	Leucoanthocyanidins	167.1764607
Fisetinidol-4beta-ol|C09736	311.0537383	-1	[M+Na-2H]-	OFZBQQUVMQGHDJ-SOUVJXGZSA-N	C15H14O6	C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(O2)C=C(C=C3)O)O)O)O)O	Leucoanthocyanidins	166.7481262
Fisetinidol-4beta-ol|C09736	335.0772383	-1	[M+HCOO]-	OFZBQQUVMQGHDJ-SOUVJXGZSA-N	C15H14O6	C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(O2)C=C(C=C3)O)O)O)O)O	Leucoanthocyanidins	166.4096664
Solavetivone|C09737	217.1597655	-1	[M-H]-	FGCUSSRGQNHZRW-UMVBOHGHSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	159.5351554
Solavetivone|C09737	239.1417655	-1	[M+Na-2H]-	FGCUSSRGQNHZRW-UMVBOHGHSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	159.9898751
Solavetivone|C09737	263.1652655	-1	[M+HCOO]-	FGCUSSRGQNHZRW-UMVBOHGHSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	160.5965858
T-2 Toxin|C09738	465.2129829	-1	[M-H]-	BXFOFFBJRFZBQZ-FHAHJZMBSA-N	C24H34O9	CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C	Trichothecenes	208.0934737
T-2 Toxin|C09738	487.1949829	-1	[M+Na-2H]-	BXFOFFBJRFZBQZ-FHAHJZMBSA-N	C24H34O9	CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C	Trichothecenes	209.3593205
T-2 Toxin|C09738	511.2184829	-1	[M+HCOO]-	BXFOFFBJRFZBQZ-FHAHJZMBSA-N	C24H34O9	CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C	Trichothecenes	210.8949617
Tetradymol|C09739	233.1546801	-1	[M-H]-	YGPYHQDJFQOKLN-GLQYFDAESA-N	C15H22O2	C[C@H]1CCC[C@]2([C@@]1(CC3=C(C2)OC=C3C)C)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	163.3476573
Tetradymol|C09739	255.1366801	-1	[M+Na-2H]-	YGPYHQDJFQOKLN-GLQYFDAESA-N	C15H22O2	C[C@H]1CCC[C@]2([C@@]1(CC3=C(C2)OC=C3C)C)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	163.4477091
Tetradymol|C09739	279.1601801	-1	[M+HCOO]-	YGPYHQDJFQOKLN-GLQYFDAESA-N	C15H22O2	C[C@H]1CCC[C@]2([C@@]1(CC3=C(C2)OC=C3C)C)O	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	163.6701316
Thujopsene|C09740	203.180501	-1	[M-H]-	WXQGPFZDVCRBME-QEJZJMRPSA-N	C15H24	CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C	Sesquiterpenoids	158.476022
Thujopsene|C09740	225.162501	-1	[M+Na-2H]-	WXQGPFZDVCRBME-QEJZJMRPSA-N	C15H24	CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C	Sesquiterpenoids	158.8266618
Thujopsene|C09740	249.186001	-1	[M+HCOO]-	WXQGPFZDVCRBME-QEJZJMRPSA-N	C15H24	CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C	Sesquiterpenoids	159.3142562
Trichodermin|C09741	291.1601594	-1	[M-H]-	HNEGCRMUYSKRRR-NWHWRWDZSA-N	C17H24O4	CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@]34CO4)O2)OC(=O)C)C)C	Trichothecenes	177.0436961
Trichodermin|C09741	313.1421594	-1	[M+Na-2H]-	HNEGCRMUYSKRRR-NWHWRWDZSA-N	C17H24O4	CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@]34CO4)O2)OC(=O)C)C)C	Trichothecenes	177.0267366
Trichodermin|C09741	337.1656594	-1	[M+HCOO]-	HNEGCRMUYSKRRR-NWHWRWDZSA-N	C17H24O4	CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@]34CO4)O2)OC(=O)C)C)C	Trichothecenes	177.1381473
Trichothecin|C09742	331.1550741	-1	[M-H]-	LJWZOKOFCBPNAG-SMRSBHFRSA-N	C19H24O5	C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3	Trichothecenes	184.5923729
Trichothecin|C09742	353.1370741	-1	[M+Na-2H]-	LJWZOKOFCBPNAG-SMRSBHFRSA-N	C19H24O5	C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3	Trichothecenes	184.6402905
Trichothecin|C09742	377.1605741	-1	[M+HCOO]-	LJWZOKOFCBPNAG-SMRSBHFRSA-N	C19H24O5	C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3	Trichothecenes	184.8315263
Valerenic acid|C09743	233.1546801	-1	[M-H]-	FEBNTWHYQKGEIQ-SUKRRCERSA-N	C15H22O2	C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O	Sesquiterpenoids	162.2545729
Valerenic acid|C09743	255.1366801	-1	[M+Na-2H]-	FEBNTWHYQKGEIQ-SUKRRCERSA-N	C15H22O2	C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O	Sesquiterpenoids	162.5383435
Valerenic acid|C09743	279.1601801	-1	[M+HCOO]-	FEBNTWHYQKGEIQ-SUKRRCERSA-N	C15H22O2	C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O	Sesquiterpenoids	162.9615115
alpha-Vetivone|C09744	217.1597655	-1	[M-H]-	NIIPDXITZPFFTE-ABAIWWIYSA-N	C15H22O	C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	159.9688292
alpha-Vetivone|C09744	239.1417655	-1	[M+Na-2H]-	NIIPDXITZPFFTE-ABAIWWIYSA-N	C15H22O	C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	160.4048941
alpha-Vetivone|C09744	263.1652655	-1	[M+HCOO]-	NIIPDXITZPFFTE-ABAIWWIYSA-N	C15H22O	C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	160.9913613
beta-Vetivone|C09745	217.1597655	-1	[M-H]-	ISLOGSAEQNKPGG-DOMZBBRYSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C	Sesquiterpenoids	159.9688292
beta-Vetivone|C09745	239.1417655	-1	[M+Na-2H]-	ISLOGSAEQNKPGG-DOMZBBRYSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C	Sesquiterpenoids	160.4048941
beta-Vetivone|C09745	263.1652655	-1	[M+HCOO]-	ISLOGSAEQNKPGG-DOMZBBRYSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C	Sesquiterpenoids	160.9913613
Verrucarin A|C09746	501.2129829	-1	[M-H]-	NLUGUZJQJYVUHS-IDXDZYHTSA-N	C27H34O9	C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4	Trichothecenes	209.4668651
Verrucarin A|C09746	523.1949829	-1	[M+Na-2H]-	NLUGUZJQJYVUHS-IDXDZYHTSA-N	C27H34O9	C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4	Trichothecenes	210.8329509
Verrucarin A|C09746	547.2184829	-1	[M+HCOO]-	NLUGUZJQJYVUHS-IDXDZYHTSA-N	C27H34O9	C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4	Trichothecenes	212.4797166
Vomitoxin|C09747	295.1186885	-1	[M-H]-	LINOMUASTDIRTM-LZTLOYDTSA-N	C15H20O6	CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@]34CO4)O2)O)C)CO	Trichothecenes	172.4301746
Vomitoxin|C09747	317.1006885	-1	[M+Na-2H]-	LINOMUASTDIRTM-LZTLOYDTSA-N	C15H20O6	CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@]34CO4)O2)O)C)CO	Trichothecenes	172.0335495
Vomitoxin|C09747	341.1241885	-1	[M+HCOO]-	LINOMUASTDIRTM-LZTLOYDTSA-N	C15H20O6	CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@]34CO4)O2)O)C)CO	Trichothecenes	171.7249426
Warburganal|C09748	249.1495947	-1	[M-H]-	QGMWDUUHVVLHNP-AEGPPILISA-N	C15H22O3	C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C	Tertiary alcohols	163.6997954
Warburganal|C09748	271.1315947	-1	[M+Na-2H]-	QGMWDUUHVVLHNP-AEGPPILISA-N	C15H22O3	C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C	Tertiary alcohols	164.0463076
Warburganal|C09748	295.1550947	-1	[M+HCOO]-	QGMWDUUHVVLHNP-AEGPPILISA-N	C15H22O3	C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C	Tertiary alcohols	164.5378147
Zingiberene|C09750	203.180501	-1	[M-H]-	KKOXKGNSUHTUBV-LSDHHAIUSA-N	C15H24	CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C	Sesquiterpenoids	156.4737286
Zingiberene|C09750	225.162501	-1	[M+Na-2H]-	KKOXKGNSUHTUBV-LSDHHAIUSA-N	C15H24	CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C	Sesquiterpenoids	157.2668835
Zingiberene|C09750	249.186001	-1	[M+HCOO]-	KKOXKGNSUHTUBV-LSDHHAIUSA-N	C15H24	CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C	Sesquiterpenoids	158.2495904
Garbanzol|C09751	271.0611736	-1	[M-H]-	VRTGGIJPIYOHGT-LSDHHAIUSA-N	C15H12O5	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O	Flavanonols	163.3487387
Garbanzol|C09751	293.0431736	-1	[M+Na-2H]-	VRTGGIJPIYOHGT-LSDHHAIUSA-N	C15H12O5	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O	Flavanonols	162.790587
Garbanzol|C09751	317.0666736	-1	[M+HCOO]-	VRTGGIJPIYOHGT-LSDHHAIUSA-N	C15H12O5	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O	Flavanonols	162.3058515
Glabranin|C09752	323.1288593	-1	[M-H]-	DAWSYIQAGQMLFS-SFHVURJKSA-N	C20H20O4	CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)O)C	8-prenylated flavanones	181.1528798
Glabranin|C09752	345.1108593	-1	[M+Na-2H]-	DAWSYIQAGQMLFS-SFHVURJKSA-N	C20H20O4	CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)O)C	8-prenylated flavanones	180.7644867
Glabranin|C09752	369.1343593	-1	[M+HCOO]-	DAWSYIQAGQMLFS-SFHVURJKSA-N	C20H20O4	CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)O)C	8-prenylated flavanones	180.4894756
Glepidotin B|C09753	339.1237739	-1	[M-H]-	ATJOIGKHVRPLSM-RBUKOAKNSA-N	C20H20O5	CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)O)O)C	8-prenylated flavanones	184.7948928
Glepidotin B|C09753	361.1057739	-1	[M+Na-2H]-	ATJOIGKHVRPLSM-RBUKOAKNSA-N	C20H20O5	CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)O)O)C	8-prenylated flavanones	184.5964798
Glepidotin B|C09753	385.1292739	-1	[M+HCOO]-	ATJOIGKHVRPLSM-RBUKOAKNSA-N	C20H20O5	CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)O)O)C	8-prenylated flavanones	184.5308317
Glycyphyllin|C09754	419.1347325	-1	[M-H]-	GLLUYNRFPAMGQR-PPNXFBDMSA-N	C21H24O9	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O	Flavonoid O-glycosides	196.6984564
Glycyphyllin|C09754	441.1167325	-1	[M+Na-2H]-	GLLUYNRFPAMGQR-PPNXFBDMSA-N	C21H24O9	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O	Flavonoid O-glycosides	197.3310461
Glycyphyllin|C09754	465.1402325	-1	[M+HCOO]-	GLLUYNRFPAMGQR-PPNXFBDMSA-N	C21H24O9	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O	Flavonoid O-glycosides	198.1789382
Hesperidin|C09755	609.1824707	-1	[M-H]-	QUQPHWDTPGMPEX-QJBIFVCTSA-N	C28H34O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	228.0515203
Hesperidin|C09755	631.1644707	-1	[M+Na-2H]-	QUQPHWDTPGMPEX-QJBIFVCTSA-N	C28H34O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	230.6806082
Hesperidin|C09755	655.1879707	-1	[M+HCOO]-	QUQPHWDTPGMPEX-QJBIFVCTSA-N	C28H34O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	233.7015153
Homoeriodictyol|C09756	301.0717383	-1	[M-H]-	FTODBIPDTXRIGS-ZDUSSCGKSA-N	C16H14O6	COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O	3'-O-methylated flavonoids	170.8684496
Homoeriodictyol|C09756	323.0537383	-1	[M+Na-2H]-	FTODBIPDTXRIGS-ZDUSSCGKSA-N	C16H14O6	COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O	3'-O-methylated flavonoids	170.3798276
Homoeriodictyol|C09756	347.0772383	-1	[M+HCOO]-	FTODBIPDTXRIGS-ZDUSSCGKSA-N	C16H14O6	COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O	3'-O-methylated flavonoids	169.9786472
7-Hydroxyflavan|C09757	225.0920798	-1	[M-H]-	KFUMHIDDQQILEL-AWEZNQCLSA-N	C15H14O2	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=CC=C3	7-hydroxyflavonoids	156.6882807
7-Hydroxyflavan|C09757	247.0740798	-1	[M+Na-2H]-	KFUMHIDDQQILEL-AWEZNQCLSA-N	C15H14O2	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=CC=C3	7-hydroxyflavonoids	156.2586588
7-Hydroxyflavan|C09757	271.0975798	-1	[M+HCOO]-	KFUMHIDDQQILEL-AWEZNQCLSA-N	C15H14O2	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=CC=C3	7-hydroxyflavonoids	155.9044137
Isochamaejasmin|C09758	541.1139971	-1	[M-H]-	RNQBLQALVMHBKH-SQYWJIFTSA-N	C30H22O10	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O	Biflavonoids and polyflavonoids	220.0438932
Isochamaejasmin|C09758	563.0959971	-1	[M+Na-2H]-	RNQBLQALVMHBKH-SQYWJIFTSA-N	C30H22O10	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O	Biflavonoids and polyflavonoids	220.5256024
Isochamaejasmin|C09758	587.1194971	-1	[M+HCOO]-	RNQBLQALVMHBKH-SQYWJIFTSA-N	C30H22O10	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O	Biflavonoids and polyflavonoids	221.2176621
Isouvaretin|C09759	377.139424	-1	[M-H]-	WKYGVDYQMIWYES-UHFFFAOYSA-N	C23H22O5	COC1=C(C(=CC(=C1CC2=CC=CC=C2O)O)O)C(=O)CCC3=CC=CC=C3	Linear diarylheptanoids	192.0324637
Isouvaretin|C09759	399.121424	-1	[M+Na-2H]-	WKYGVDYQMIWYES-UHFFFAOYSA-N	C23H22O5	COC1=C(C(=CC(=C1CC2=CC=CC=C2O)O)O)C(=O)CCC3=CC=CC=C3	Linear diarylheptanoids	191.9655877
Isouvaretin|C09759	423.144924	-1	[M+HCOO]-	WKYGVDYQMIWYES-UHFFFAOYSA-N	C23H22O5	COC1=C(C(=CC(=C1CC2=CC=CC=C2O)O)O)C(=O)CCC3=CC=CC=C3	Linear diarylheptanoids	192.0555239
Kazinol A|C09760	393.2071097	-1	[M-H]-	QXHVECWDOBLWPW-QFIPXVFZSA-N	C25H30O4	CC(=CCC1=C(C(=C(C(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)CC=C(C)C)O)O)C	2'-prenylated flavans	201.5761078
Kazinol A|C09760	415.1891097	-1	[M+Na-2H]-	QXHVECWDOBLWPW-QFIPXVFZSA-N	C25H30O4	CC(=CCC1=C(C(=C(C(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)CC=C(C)C)O)O)C	2'-prenylated flavans	201.6638429
Kazinol A|C09760	439.2126097	-1	[M+HCOO]-	QXHVECWDOBLWPW-QFIPXVFZSA-N	C25H30O4	CC(=CCC1=C(C(=C(C(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)CC=C(C)C)O)O)C	2'-prenylated flavans	201.9256371
Kolaflavanone|C09761	587.1194764	-1	[M-H]-	GJWXCPDVDRIBKP-CNTBMXMRSA-N	C31H24O12	COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	232.9895889
Kolaflavanone|C09761	609.1014764	-1	[M+Na-2H]-	GJWXCPDVDRIBKP-CNTBMXMRSA-N	C31H24O12	COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	234.6050104
Kolaflavanone|C09761	633.1249764	-1	[M+HCOO]-	GJWXCPDVDRIBKP-CNTBMXMRSA-N	C31H24O12	COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	236.5347282
Liquiritigenin|C09762	255.066259	-1	[M-H]-	FURUXTVZLHCCNA-AWEZNQCLSA-N	C15H12O4	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O	Flavanones	160.4983088
Liquiritigenin|C09762	277.048259	-1	[M+Na-2H]-	FURUXTVZLHCCNA-AWEZNQCLSA-N	C15H12O4	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O	Flavanones	159.8863222
Liquiritigenin|C09762	301.071759	-1	[M+HCOO]-	FURUXTVZLHCCNA-AWEZNQCLSA-N	C15H12O4	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O	Flavanones	159.339522
Manniflavanone|C09763	589.0987409	-1	[M-H]-	UKRJEVDCOVVSAB-BENTYHEHSA-N	C30H22O13	C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4O[C@@H]([C@H](C5=O)O)C6=CC(=C(C=C6)O)O)O)O)O)O	Biflavonoids and polyflavonoids	233.1948928
Manniflavanone|C09763	611.0807409	-1	[M+Na-2H]-	UKRJEVDCOVVSAB-BENTYHEHSA-N	C30H22O13	C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4O[C@@H]([C@H](C5=O)O)C6=CC(=C(C=C6)O)O)O)O)O)O	Biflavonoids and polyflavonoids	234.7721884
Manniflavanone|C09763	635.1042409	-1	[M+HCOO]-	UKRJEVDCOVVSAB-BENTYHEHSA-N	C30H22O13	C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4O[C@@H]([C@H](C5=O)O)C6=CC(=C(C=C6)O)O)O)O)O)O	Biflavonoids and polyflavonoids	236.6582744
6-Methoxyaromadendrin 3-O-acetate|C09764	359.0772176	-1	[M-H]-	SZKFMAOEZUMSRT-AEFFLSMTSA-N	C18H16O8	CC(=O)O[C@@H]1[C@H](OC2=CC(=C(C(=C2C1=O)O)OC)O)C3=CC=C(C=C3)O	6-O-methylated flavonoids	184.0814131
6-Methoxyaromadendrin 3-O-acetate|C09764	381.0592176	-1	[M+Na-2H]-	SZKFMAOEZUMSRT-AEFFLSMTSA-N	C18H16O8	CC(=O)O[C@@H]1[C@H](OC2=CC(=C(C(=C2C1=O)O)OC)O)C3=CC=C(C=C3)O	6-O-methylated flavonoids	183.9034022
6-Methoxyaromadendrin 3-O-acetate|C09764	405.0827176	-1	[M+HCOO]-	SZKFMAOEZUMSRT-AEFFLSMTSA-N	C18H16O8	CC(=O)O[C@@H]1[C@H](OC2=CC(=C(C(=C2C1=O)O)OC)O)C3=CC=C(C=C3)O	6-O-methylated flavonoids	183.8544972
Agnuside|C09765	465.1402119	-1	[M-H]-	GLACGTLACKLUJX-QNAXTHAFSA-N	C22H26O11	C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Iridoid O-glycosides	199.0082492
Agnuside|C09765	487.1222119	-1	[M+Na-2H]-	GLACGTLACKLUJX-QNAXTHAFSA-N	C22H26O11	C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Iridoid O-glycosides	199.5559998
Agnuside|C09765	511.1457119	-1	[M+HCOO]-	GLACGTLACKLUJX-QNAXTHAFSA-N	C22H26O11	C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Iridoid O-glycosides	200.3049761
Allamandin|C09766	307.082303	-1	[M-H]-	UEOKCUGZTJHPBW-AAKUPCIZSA-N	C15H16O7	C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)O[C@@H]([C@H]4C(=O)OC)O)OC1=O	Terpene lactones	173.7986722
Allamandin|C09766	329.064303	-1	[M+Na-2H]-	UEOKCUGZTJHPBW-AAKUPCIZSA-N	C15H16O7	C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)O[C@@H]([C@H]4C(=O)OC)O)OC1=O	Terpene lactones	173.3742209
Allamandin|C09766	353.087803	-1	[M+HCOO]-	UEOKCUGZTJHPBW-AAKUPCIZSA-N	C15H16O7	C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)O[C@@H]([C@H]4C(=O)OC)O)OC1=O	Terpene lactones	173.0410917
Amarogentin|C09767	585.1613413	-1	[M-H]-	DBOVHQOUSDWAPQ-WTONXPSSSA-N	C29H30O13	C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4C5=CC(=CC=C5)O)O)O	Biphenyls and derivatives	219.1692748
Amarogentin|C09767	607.1433413	-1	[M+Na-2H]-	DBOVHQOUSDWAPQ-WTONXPSSSA-N	C29H30O13	C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4C5=CC(=CC=C5)O)O)O	Biphenyls and derivatives	220.9016387
Amarogentin|C09767	631.1668413	-1	[M+HCOO]-	DBOVHQOUSDWAPQ-WTONXPSSSA-N	C29H30O13	C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4C5=CC(=CC=C5)O)O)O	Biphenyls and derivatives	222.9435994
Antirrhinoside|C09768	361.1139971	-1	[M-H]-	UBAIOTDKPLIEDD-RNCITLLOSA-N	C15H22O10	C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	181.9040123
Antirrhinoside|C09768	383.0959971	-1	[M+Na-2H]-	UBAIOTDKPLIEDD-RNCITLLOSA-N	C15H22O10	C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	181.2346015
Antirrhinoside|C09768	407.1194971	-1	[M+HCOO]-	UBAIOTDKPLIEDD-RNCITLLOSA-N	C15H22O10	C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	180.6389207
Asperuloside|C09769	413.1089117	-1	[M-H]-	IBIPGYWNOBGEMH-DILZHRMZSA-N	C18H22O11	CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	190.9443176
Asperuloside|C09769	435.0909117	-1	[M+Na-2H]-	IBIPGYWNOBGEMH-DILZHRMZSA-N	C18H22O11	CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	190.7579651
Asperuloside|C09769	459.1144117	-1	[M+HCOO]-	IBIPGYWNOBGEMH-DILZHRMZSA-N	C18H22O11	CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	190.6983676
6-Methoxytaxifolin|C09770	333.0615675	-1	[M-H]-	FDRYLJGFQYHFHZ-LSDHHAIUSA-N	C16H14O8	COC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)O)O	6-O-methylated flavonoids	176.0743024
6-Methoxytaxifolin|C09770	355.0435675	-1	[M+Na-2H]-	FDRYLJGFQYHFHZ-LSDHHAIUSA-N	C16H14O8	COC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)O)O	6-O-methylated flavonoids	175.7686461
6-Methoxytaxifolin|C09770	379.0670675	-1	[M+HCOO]-	FDRYLJGFQYHFHZ-LSDHHAIUSA-N	C16H14O8	COC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)O)O	6-O-methylated flavonoids	175.5746787
Aucubin|C09771	345.1190825	-1	[M-H]-	RJWJHRPNHPHBRN-FKVJWERZSA-N	C15H22O9	C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	178.2184056
Aucubin|C09771	367.1010825	-1	[M+Na-2H]-	RJWJHRPNHPHBRN-FKVJWERZSA-N	C15H22O9	C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	177.7363316
Aucubin|C09771	391.1245825	-1	[M+HCOO]-	RJWJHRPNHPHBRN-FKVJWERZSA-N	C15H22O9	C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	177.3415018
Boschnialactone|C09772	153.0920798	-1	[M-H]-	VGWJUWSHYRJZKH-BWZBUEFSSA-N	C9H14O2	C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2	Terpene lactones	136.6826078
Boschnialactone|C09772	175.0740798	-1	[M+Na-2H]-	VGWJUWSHYRJZKH-BWZBUEFSSA-N	C9H14O2	C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2	Terpene lactones	137.78063
Boschnialactone|C09772	199.0975798	-1	[M+HCOO]-	VGWJUWSHYRJZKH-BWZBUEFSSA-N	C9H14O2	C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2	Terpene lactones	139.057554
Catalpol|C09773	361.1139971	-1	[M-H]-	LHDWRKICQLTVDL-ROGNWKECSA-N	C15H22O10	C1=CO[C@@H]([C@@H]2[C@H]1[C@H]([C@@H]3[C@]2(O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O	O-glycosyl compounds	180.8572022
Catalpol|C09773	383.0959971	-1	[M+Na-2H]-	LHDWRKICQLTVDL-ROGNWKECSA-N	C15H22O10	C1=CO[C@@H]([C@@H]2[C@H]1[C@H]([C@@H]3[C@]2(O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O	O-glycosyl compounds	180.0168183
Catalpol|C09773	407.1194971	-1	[M+HCOO]-	LHDWRKICQLTVDL-ROGNWKECSA-N	C15H22O10	C1=CO[C@@H]([C@@H]2[C@H]1[C@H]([C@@H]3[C@]2(O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O	O-glycosyl compounds	179.2348243
2'-O-Methylodoratol|C09774	315.1237739	-1	[M-H]-	PQWHNGRYDDJGPN-UHFFFAOYSA-N	C18H20O5	COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)OC)O	Linear 1,3-diarylpropanoids	178.7572667
2'-O-Methylodoratol|C09774	337.1057739	-1	[M+Na-2H]-	PQWHNGRYDDJGPN-UHFFFAOYSA-N	C18H20O5	COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)OC)O	Linear 1,3-diarylpropanoids	178.8924901
2'-O-Methylodoratol|C09774	361.1292739	-1	[M+HCOO]-	PQWHNGRYDDJGPN-UHFFFAOYSA-N	C18H20O5	COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)OC)O	Linear 1,3-diarylpropanoids	179.1827388
Catalposide|C09775	481.1351265	-1	[M-H]-	UXSACQOOWZMGSE-HWUWICDZSA-N	C22H26O12	C1=COC([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	O-glycosyl compounds	201.3457988
Catalposide|C09775	503.1171265	-1	[M+Na-2H]-	UXSACQOOWZMGSE-HWUWICDZSA-N	C22H26O12	C1=COC([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	O-glycosyl compounds	201.7500436
Catalposide|C09775	527.1406265	-1	[M+HCOO]-	UXSACQOOWZMGSE-HWUWICDZSA-N	C22H26O12	C1=COC([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	O-glycosyl compounds	202.3441178
Didrovaltratum|C09776	423.2024182	-1	[M-H]-	PHHROXLDZHUIGO-PNBTUHDLSA-N	C22H32O8	CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C	Iridoids and derivatives	197.2850997
Didrovaltratum|C09776	445.1844182	-1	[M+Na-2H]-	PHHROXLDZHUIGO-PNBTUHDLSA-N	C22H32O8	CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C	Iridoids and derivatives	198.3166137
Didrovaltratum|C09776	469.2079182	-1	[M+HCOO]-	PHHROXLDZHUIGO-PNBTUHDLSA-N	C22H32O8	CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C	Iridoids and derivatives	199.5911305
Dolichodial|C09777	165.0920798	-1	[M-H]-	BORBLDJNKYHVJP-FXBDTBDDSA-N	C10H14O2	C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O	Monocyclic monoterpenoids	138.0721368
Dolichodial|C09777	187.0740798	-1	[M+Na-2H]-	BORBLDJNKYHVJP-FXBDTBDDSA-N	C10H14O2	C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O	Monocyclic monoterpenoids	139.3005558
Dolichodial|C09777	211.0975798	-1	[M+HCOO]-	BORBLDJNKYHVJP-FXBDTBDDSA-N	C10H14O2	C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O	Monocyclic monoterpenoids	140.7219045
Fulvoplumierin|C09778	243.066259	-1	[M-H]-	RFUJEBHESHKXKW-PRKJJMSOSA-N	C14H12O4	C/C=C/C=C/1\C=CC2=C1C(=O)OC=C2C(=O)OC	Pyranones and derivatives	157.5159282
Fulvoplumierin|C09778	265.048259	-1	[M+Na-2H]-	RFUJEBHESHKXKW-PRKJJMSOSA-N	C14H12O4	C/C=C/C=C/1\C=CC2=C1C(=O)OC=C2C(=O)OC	Pyranones and derivatives	157.3211045
Fulvoplumierin|C09778	289.071759	-1	[M+HCOO]-	RFUJEBHESHKXKW-PRKJJMSOSA-N	C14H12O4	C/C=C/C=C/1\C=CC2=C1C(=O)OC=C2C(=O)OC	Pyranones and derivatives	157.221654
Gardenoside|C09779	403.1245618	-1	[M-H]-	XJMPAUZQVRGFRE-HPWCAOHFSA-N	C17H24O11	COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	190.608779
Gardenoside|C09779	425.1065618	-1	[M+Na-2H]-	XJMPAUZQVRGFRE-HPWCAOHFSA-N	C17H24O11	COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	190.454658
Gardenoside|C09779	449.1300618	-1	[M+HCOO]-	XJMPAUZQVRGFRE-HPWCAOHFSA-N	C17H24O11	COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	190.429378
Genipin|C09780	225.0768237	-1	[M-H]-	AZKVWQKMDGGDSV-BCMRRPTOSA-N	C11H14O5	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O	Iridoids and derivatives	151.080879
Genipin|C09780	247.0588237	-1	[M+Na-2H]-	AZKVWQKMDGGDSV-BCMRRPTOSA-N	C11H14O5	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O	Iridoids and derivatives	151.2359942
Genipin|C09780	271.0823237	-1	[M+HCOO]-	AZKVWQKMDGGDSV-BCMRRPTOSA-N	C11H14O5	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O	Iridoids and derivatives	151.5038114
Geniposide|C09781	387.1296472	-1	[M-H]-	IBFYXTRXDNAPMM-BVTMAQQCSA-N	C17H24O10	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	187.7081371
Geniposide|C09781	409.1116472	-1	[M+Na-2H]-	IBFYXTRXDNAPMM-BVTMAQQCSA-N	C17H24O10	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	187.6624961
Geniposide|C09781	433.1351472	-1	[M+HCOO]-	IBFYXTRXDNAPMM-BVTMAQQCSA-N	C17H24O10	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	187.7533891
Gentiopicrin|C09782	355.1034324	-1	[M-H]-	DUAGQYUORDTXOR-GPQRQXLASA-N	C16H20O9	C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	179.2636991
Gentiopicrin|C09782	377.0854324	-1	[M+Na-2H]-	DUAGQYUORDTXOR-GPQRQXLASA-N	C16H20O9	C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	179.0467096
Gentiopicrin|C09782	401.1089324	-1	[M+HCOO]-	DUAGQYUORDTXOR-GPQRQXLASA-N	C16H20O9	C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	178.9429548
Harpagoside|C09783	493.171512	-1	[M-H]-	KVRQGMOSZKPBNS-FMHLWDFHSA-N	C24H30O11	C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4	Iridoid O-glycosides	205.8432617
Harpagoside|C09783	515.153512	-1	[M+Na-2H]-	KVRQGMOSZKPBNS-FMHLWDFHSA-N	C24H30O11	C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4	Iridoid O-glycosides	206.9123082
Harpagoside|C09783	539.177012	-1	[M+HCOO]-	KVRQGMOSZKPBNS-FMHLWDFHSA-N	C24H30O11	C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4	Iridoid O-glycosides	208.2334779
Ipolamiide|C09784	405.1402119	-1	[M-H]-	RWMXKBUPLSNIJL-BHBNKKJBSA-N	C17H26O11	C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Iridoid O-glycosides	192.412951
Ipolamiide|C09784	427.1222119	-1	[M+Na-2H]-	RWMXKBUPLSNIJL-BHBNKKJBSA-N	C17H26O11	C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Iridoid O-glycosides	192.4925981
Ipolamiide|C09784	451.1457119	-1	[M+HCOO]-	RWMXKBUPLSNIJL-BHBNKKJBSA-N	C17H26O11	C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Iridoid O-glycosides	192.7231907
Iridomyrmecin|C09786	167.1077299	-1	[M-H]-	LYEFRAMOOLOUKA-RBXMUDONSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	Terpene lactones	141.2760998
Iridomyrmecin|C09786	189.0897299	-1	[M+Na-2H]-	LYEFRAMOOLOUKA-RBXMUDONSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	Terpene lactones	142.2154308
Iridomyrmecin|C09786	213.1132299	-1	[M+HCOO]-	LYEFRAMOOLOUKA-RBXMUDONSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	Terpene lactones	143.3248907
Isoplumericin|C09787	289.0717383	-1	[M-H]-	VFXXNAVZODKBIW-SIEBBUFOSA-N	C15H14O6	C/C=C\1/[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O	Terpene lactones	170.5458864
Isoplumericin|C09787	311.0537383	-1	[M+Na-2H]-	VFXXNAVZODKBIW-SIEBBUFOSA-N	C15H14O6	C/C=C\1/[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O	Terpene lactones	170.034677
Isoplumericin|C09787	335.0772383	-1	[M+HCOO]-	VFXXNAVZODKBIW-SIEBBUFOSA-N	C15H14O6	C/C=C\1/[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O	Terpene lactones	169.6025725
Monotropein|C09788	389.1089117	-1	[M-H]-	HPWWQPXTUDMRBI-NJPMDSMTSA-N	C16H22O11	C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O	Iridoid O-glycosides	185.5720154
Monotropein|C09788	411.0909117	-1	[M+Na-2H]-	HPWWQPXTUDMRBI-NJPMDSMTSA-N	C16H22O11	C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O	Iridoid O-glycosides	185.1224044
Monotropein|C09788	435.1144117	-1	[M+HCOO]-	HPWWQPXTUDMRBI-NJPMDSMTSA-N	C16H22O11	C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O	Iridoid O-glycosides	184.771136
Naringin|C09789	579.171906	-1	[M-H]-	DFPMSGMNTNDNHN-ZPHOTFPESA-N	C27H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	222.2572464
Naringin|C09789	601.153906	-1	[M+Na-2H]-	DFPMSGMNTNDNHN-ZPHOTFPESA-N	C27H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	224.3448929
Naringin|C09789	625.177406	-1	[M+HCOO]-	DFPMSGMNTNDNHN-ZPHOTFPESA-N	C27H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	226.780279
(+)-Neomatatabiol|C09790	169.12338	-1	[M-H]-	DUQRVHURUWMFMN-CHHOWFRJSA-N	C10H18O2	C[C@H]1CC[C@H]2[C@@H]1[C@H](OC[C@H]2C)O	Iridoids and derivatives	141.5164769
(+)-Neomatatabiol|C09790	191.10538	-1	[M+Na-2H]-	DUQRVHURUWMFMN-CHHOWFRJSA-N	C10H18O2	C[C@H]1CC[C@H]2[C@@H]1[C@H](OC[C@H]2C)O	Iridoids and derivatives	142.5181494
(+)-Neomatatabiol|C09790	215.12888	-1	[M+HCOO]-	DUQRVHURUWMFMN-CHHOWFRJSA-N	C10H18O2	C[C@H]1CC[C@H]2[C@@H]1[C@H](OC[C@H]2C)O	Iridoids and derivatives	143.6959467
Nepetalactone cis-trans-form|C09791	165.0920798	-1	[M-H]-	ZDKZHVNKFOXMND-NBEYISGCSA-N	C10H14O2	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C	Terpene lactones	138.5582912
Nepetalactone cis-trans-form|C09791	187.0740798	-1	[M+Na-2H]-	ZDKZHVNKFOXMND-NBEYISGCSA-N	C10H14O2	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C	Terpene lactones	139.4196495
Nepetalactone cis-trans-form|C09791	211.0975798	-1	[M+HCOO]-	ZDKZHVNKFOXMND-NBEYISGCSA-N	C10H14O2	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C	Terpene lactones	140.4406802
Narirutin|C09793	579.171906	-1	[M-H]-	HXTFHSYLYXVTHC-AJHDJQPGSA-N	C27H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	221.8934286
Narirutin|C09793	601.153906	-1	[M+Na-2H]-	HXTFHSYLYXVTHC-AJHDJQPGSA-N	C27H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	224.0817931
Narirutin|C09793	625.177406	-1	[M+HCOO]-	HXTFHSYLYXVTHC-AJHDJQPGSA-N	C27H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	226.6268016
Oleuropein|C09794	539.1769913	-1	[M-H]-	RFWGABANNQMHMZ-AGKURNLASA-N	C25H32O13	C/C=C\1/[C@@H](C(=CO[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	Terpene glycosides	212.9982253
Oleuropein|C09794	561.1589913	-1	[M+Na-2H]-	RFWGABANNQMHMZ-AGKURNLASA-N	C25H32O13	C/C=C\1/[C@@H](C(=CO[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	Terpene glycosides	214.7437705
Oleuropein|C09794	585.1824913	-1	[M+HCOO]-	RFWGABANNQMHMZ-AGKURNLASA-N	C25H32O13	C/C=C\1/[C@@H](C(=CO[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	Terpene glycosides	216.7985732
Paederoside|C09795	445.0809827	-1	[M-H]-	OJISWUQNQQWEND-FCVLBCLDSA-N	C18H22O11S	CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	191.2304628
Paederoside|C09795	467.0629827	-1	[M+Na-2H]-	OJISWUQNQQWEND-FCVLBCLDSA-N	C18H22O11S	CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	191.4213731
Paederoside|C09795	491.0864827	-1	[M+HCOO]-	OJISWUQNQQWEND-FCVLBCLDSA-N	C18H22O11S	CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	191.7756463
Plumieride|C09797	469.1351265	-1	[M-H]-	AOPMSFXOYJXDNJ-IRFSQMTFSA-N	C21H26O12	C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O	Iridoid O-glycosides	205.9140057
Plumieride|C09797	491.1171265	-1	[M+Na-2H]-	AOPMSFXOYJXDNJ-IRFSQMTFSA-N	C21H26O12	C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O	Iridoid O-glycosides	206.3609492
Plumieride|C09797	515.1406265	-1	[M+HCOO]-	AOPMSFXOYJXDNJ-IRFSQMTFSA-N	C21H26O12	C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O	Iridoid O-glycosides	207.0050224
Scandoside methyl ester|C09798	403.1245618	-1	[M-H]-	WSGPLSDARZNMCW-LPGRTNKPSA-N	C17H24O11	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	190.3890151
Scandoside methyl ester|C09798	425.1065618	-1	[M+Na-2H]-	WSGPLSDARZNMCW-LPGRTNKPSA-N	C17H24O11	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	190.2640411
Scandoside methyl ester|C09798	449.1300618	-1	[M+HCOO]-	WSGPLSDARZNMCW-LPGRTNKPSA-N	C17H24O11	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	190.2704902
Specionin|C09799	393.155468	-1	[M-H]-	MQCIJEYGQHWJFX-VZNPGGIZSA-N	C20H26O8	CCO[C@@H]1C[C@@H]2[C@H]([C@H](O1)OCC)[C@@]3([C@H]([C@H]2OC(=O)C4=CC=C(C=C4)O)O3)CO	p-Hydroxybenzoic acid alkyl esters	189.1667512
Specionin|C09799	415.137468	-1	[M+Na-2H]-	MQCIJEYGQHWJFX-VZNPGGIZSA-N	C20H26O8	CCO[C@@H]1C[C@@H]2[C@H]([C@H](O1)OCC)[C@@]3([C@H]([C@H]2OC(=O)C4=CC=C(C=C4)O)O3)CO	p-Hydroxybenzoic acid alkyl esters	189.4406433
Specionin|C09799	439.160968	-1	[M+HCOO]-	MQCIJEYGQHWJFX-VZNPGGIZSA-N	C20H26O8	CCO[C@@H]1C[C@@H]2[C@H]([C@H](O1)OCC)[C@@]3([C@H]([C@H]2OC(=O)C4=CC=C(C=C4)O)O3)CO	p-Hydroxybenzoic acid alkyl esters	189.8837565
Swertiamarin|C09800	373.1139971	-1	[M-H]-	HEYZWPRKKUGDCR-QBXMEVCASA-N	C16H22O10	C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	183.5702543
Swertiamarin|C09800	395.0959971	-1	[M+Na-2H]-	HEYZWPRKKUGDCR-QBXMEVCASA-N	C16H22O10	C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	183.2700754
Swertiamarin|C09800	419.1194971	-1	[M+HCOO]-	HEYZWPRKKUGDCR-QBXMEVCASA-N	C16H22O10	C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	183.0793314
Valtratum|C09801	421.1867682	-1	[M-H]-	BDIAUFOIMFAIPU-KVJIRVJXSA-N	C22H30O8	CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C	Iridoids and derivatives	197.5467179
Valtratum|C09801	443.1687682	-1	[M+Na-2H]-	BDIAUFOIMFAIPU-KVJIRVJXSA-N	C22H30O8	CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C	Iridoids and derivatives	198.4257254
Valtratum|C09801	467.1922682	-1	[M+HCOO]-	BDIAUFOIMFAIPU-KVJIRVJXSA-N	C22H30O8	CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C	Iridoids and derivatives	199.5322669
Verbenalin|C09802	387.1296472	-1	[M-H]-	HLXRWTJXGMHOFN-XJSNKYLASA-N	C17H24O10	C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	188.464768
Verbenalin|C09802	409.1116472	-1	[M+Na-2H]-	HLXRWTJXGMHOFN-XJSNKYLASA-N	C17H24O10	C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	188.4320651
Verbenalin|C09802	433.1351472	-1	[M+HCOO]-	HLXRWTJXGMHOFN-XJSNKYLASA-N	C17H24O10	C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	188.5372029
Neoastilbin|C09803	449.1089117	-1	[M-H]-	ZROGCCBNZBKLEL-MFSALPCASA-N	C21H22O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	Flavonoid-3-O-glycosides	201.1104884
Neoastilbin|C09803	471.0909117	-1	[M+Na-2H]-	ZROGCCBNZBKLEL-MFSALPCASA-N	C21H22O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	Flavonoid-3-O-glycosides	201.559711
Neoastilbin|C09803	495.1144117	-1	[M+HCOO]-	ZROGCCBNZBKLEL-MFSALPCASA-N	C21H22O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	Flavonoid-3-O-glycosides	202.2067402
cis-trans-Nepetalactol|C09804	167.1077299	-1	[M-H]-	OJGPEAXUHQRLNC-JZKKDOLYSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O	Iridoids and derivatives	139.8930255
cis-trans-Nepetalactol|C09804	189.0897299	-1	[M+Na-2H]-	OJGPEAXUHQRLNC-JZKKDOLYSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O	Iridoids and derivatives	140.8346777
cis-trans-Nepetalactol|C09804	213.1132299	-1	[M+HCOO]-	OJGPEAXUHQRLNC-JZKKDOLYSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O	Iridoids and derivatives	141.9450828
Neoeriocitrin|C09805	595.1668206	-1	[M-H]-	OBKKEZLIABHSGY-DOYQYKRZSA-N	C27H32O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	224.9909951
Neoeriocitrin|C09805	617.1488206	-1	[M+Na-2H]-	OBKKEZLIABHSGY-DOYQYKRZSA-N	C27H32O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	227.1871507
Neoeriocitrin|C09805	641.1723206	-1	[M+HCOO]-	OBKKEZLIABHSGY-DOYQYKRZSA-N	C27H32O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	229.7392608
Neohesperidin|C09806	609.1824707	-1	[M-H]-	ARGKVCXINMKCAZ-UZRWAPQLSA-N	C28H34O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	228.3650395
Neohesperidin|C09806	631.1644707	-1	[M+Na-2H]-	ARGKVCXINMKCAZ-UZRWAPQLSA-N	C28H34O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	230.8944558
Neohesperidin|C09806	655.1879707	-1	[M+HCOO]-	ARGKVCXINMKCAZ-UZRWAPQLSA-N	C28H34O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	233.807233
Odoratol|C09807	301.1081238	-1	[M-H]-	PPOABILDHKLUET-UHFFFAOYSA-N	C17H18O5	COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O	2'-Hydroxy-dihydrochalcones	173.9987687
Odoratol|C09807	323.0901238	-1	[M+Na-2H]-	PPOABILDHKLUET-UHFFFAOYSA-N	C17H18O5	COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O	2'-Hydroxy-dihydrochalcones	174.0212698
Odoratol|C09807	347.1136238	-1	[M+HCOO]-	PPOABILDHKLUET-UHFFFAOYSA-N	C17H18O5	COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O	2'-Hydroxy-dihydrochalcones	174.1845221
Phellamurin|C09808	517.171512	-1	[M-H]-	GRDZTDZJQRPNCN-YIANMRPHSA-N	C26H30O11	CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C	Flavonoid-7-O-glycosides	219.9676323
Phellamurin|C09808	539.153512	-1	[M+Na-2H]-	GRDZTDZJQRPNCN-YIANMRPHSA-N	C26H30O11	CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C	Flavonoid-7-O-glycosides	221.6546822
Phellamurin|C09808	563.177012	-1	[M+HCOO]-	GRDZTDZJQRPNCN-YIANMRPHSA-N	C26H30O11	CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C	Flavonoid-7-O-glycosides	223.6612485
Cyclohex-2,5-diene-1-carboxyl-CoA|C09809	872.1497741	-1	[M-H]-	GHVYLQATKJQWLV-TYHXJLICSA-N	C28H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C=CCC=C4)O	Acyl CoAs	249.6042945
Cyclohex-2,5-diene-1-carboxyl-CoA|C09809	894.1317741	-1	[M+Na-2H]-	GHVYLQATKJQWLV-TYHXJLICSA-N	C28H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C=CCC=C4)O	Acyl CoAs	253.8557828
Cyclohex-2,5-diene-1-carboxyl-CoA|C09809	918.1552741	-1	[M+HCOO]-	GHVYLQATKJQWLV-TYHXJLICSA-N	C28H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C=CCC=C4)O	Acyl CoAs	258.5624307
Cyclohex-1,4-diene-1-carboxyl-CoA|C09810	872.1497741	-1	[M-H]-	WBFPJXYSCWCOLU-TYHXJLICSA-N	C28H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCC=CC4)O	Acyl CoAs	249.3836115
Cyclohex-1,4-diene-1-carboxyl-CoA|C09810	894.1317741	-1	[M+Na-2H]-	WBFPJXYSCWCOLU-TYHXJLICSA-N	C28H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCC=CC4)O	Acyl CoAs	253.6525229
Cyclohex-1,4-diene-1-carboxyl-CoA|C09810	918.1552741	-1	[M+HCOO]-	WBFPJXYSCWCOLU-TYHXJLICSA-N	C28H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCC=CC4)O	Acyl CoAs	258.3775924
Cyclohex-1-ene-1-carboxyl-CoA|C09811	874.1654242	-1	[M-H]-	YTTZSBMCHSFQSJ-TYHXJLICSA-N	C28H44N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)O	Acyl CoAs	249.2293423
Cyclohex-1-ene-1-carboxyl-CoA|C09811	896.1474242	-1	[M+Na-2H]-	YTTZSBMCHSFQSJ-TYHXJLICSA-N	C28H44N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)O	Acyl CoAs	253.5053697
Cyclohex-1-ene-1-carboxyl-CoA|C09811	920.1709242	-1	[M+HCOO]-	YTTZSBMCHSFQSJ-TYHXJLICSA-N	C28H44N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)O	Acyl CoAs	258.2387611
2-Hydroxycyclohexane-1-carboxyl-CoA|C09812	892.1759889	-1	[M-H]-	OIFANTIHESWSAR-AZKLLKNGSA-N	C28H46N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4O)O	Acyl CoAs	253.8801511
2-Hydroxycyclohexane-1-carboxyl-CoA|C09812	914.1579889	-1	[M+Na-2H]-	OIFANTIHESWSAR-AZKLLKNGSA-N	C28H46N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4O)O	Acyl CoAs	258.1524277
2-Hydroxycyclohexane-1-carboxyl-CoA|C09812	938.1814889	-1	[M+HCOO]-	OIFANTIHESWSAR-AZKLLKNGSA-N	C28H46N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4O)O	Acyl CoAs	262.879819
2-Ketocyclohexane-1-carboxyl-CoA|C09813	890.1603388	-1	[M-H]-	BGLNPJARTQOCKR-OXXAVVHVSA-N	C28H44N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4=O)O	Acyl CoAs	251.9579344
2-Ketocyclohexane-1-carboxyl-CoA|C09813	912.1423388	-1	[M+Na-2H]-	BGLNPJARTQOCKR-OXXAVVHVSA-N	C28H44N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4=O)O	Acyl CoAs	256.2036762
2-Ketocyclohexane-1-carboxyl-CoA|C09813	936.1658388	-1	[M+HCOO]-	BGLNPJARTQOCKR-OXXAVVHVSA-N	C28H44N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4=O)O	Acyl CoAs	260.9014345
Benzonitrile|C09814	102.0348992	-1	[M-H]-	JFDZBHWFFUWGJE-UHFFFAOYSA-N	C7H5N	C1=CC=C(C=C1)C#N	Benzonitriles	116.898333
Benzonitrile|C09814	124.0168992	-1	[M+Na-2H]-	JFDZBHWFFUWGJE-UHFFFAOYSA-N	C7H5N	C1=CC=C(C=C1)C#N	Benzonitriles	119.2905234
Benzonitrile|C09814	148.0403992	-1	[M+HCOO]-	JFDZBHWFFUWGJE-UHFFFAOYSA-N	C7H5N	C1=CC=C(C=C1)C#N	Benzonitriles	121.9546352
Benzamide|C09815	120.0454639	-1	[M-H]-	KXDAEFPNCMNJSK-UHFFFAOYSA-N	C7H7NO	C1=CC=C(C=C1)C(=O)N	Benzamides	121.9173544
Benzamide|C09815	142.0274639	-1	[M+Na-2H]-	KXDAEFPNCMNJSK-UHFFFAOYSA-N	C7H7NO	C1=CC=C(C=C1)C(=O)N	Benzamides	123.9512337
Benzamide|C09815	166.0509639	-1	[M+HCOO]-	KXDAEFPNCMNJSK-UHFFFAOYSA-N	C7H7NO	C1=CC=C(C=C1)C(=O)N	Benzamides	126.2297396
Benzylsuccinate|C09816	207.066259	-1	[M-H]-	GTOFKXZQQDSVFH-SECBINFHSA-N	C11H12O4	C1=CC=C(C=C1)C[C@H](CC(=O)O)C(=O)O	Phenylpropanoic acids	145.1277449
Benzylsuccinate|C09816	229.048259	-1	[M+Na-2H]-	GTOFKXZQQDSVFH-SECBINFHSA-N	C11H12O4	C1=CC=C(C=C1)C[C@H](CC(=O)O)C(=O)O	Phenylpropanoic acids	145.5559695
Benzylsuccinate|C09816	253.071759	-1	[M+HCOO]-	GTOFKXZQQDSVFH-SECBINFHSA-N	C11H12O4	C1=CC=C(C=C1)C[C@H](CC(=O)O)C(=O)O	Phenylpropanoic acids	146.1199361
Benzylsuccinyl-CoA|C09817	956.1709035	-1	[M-H]-	KIRGTNPWUTXDFF-PDQACDDGSA-N	C32H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC4=CC=CC=C4)CC(=O)O)O	Acyl CoAs	267.988842
Benzylsuccinyl-CoA|C09817	978.1529035	-1	[M+Na-2H]-	KIRGTNPWUTXDFF-PDQACDDGSA-N	C32H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC4=CC=CC=C4)CC(=O)O)O	Acyl CoAs	272.9599906
Benzylsuccinyl-CoA|C09817	1002.176404	-1	[M+HCOO]-	KIRGTNPWUTXDFF-PDQACDDGSA-N	C32H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC4=CC=CC=C4)CC(=O)O)O	Acyl CoAs	278.4163836
E-Phenylitaconyl-CoA|C09818	954.1552534	-1	[M-H]-	CIZCKPNGZPENDV-RUCZCKOISA-N	C32H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/C4=CC=CC=C4)/CC(=O)O)O	Acyl CoAs	268.9906484
E-Phenylitaconyl-CoA|C09818	976.1372534	-1	[M+Na-2H]-	CIZCKPNGZPENDV-RUCZCKOISA-N	C32H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/C4=CC=CC=C4)/CC(=O)O)O	Acyl CoAs	273.8890144
E-Phenylitaconyl-CoA|C09818	1000.160753	-1	[M+HCOO]-	CIZCKPNGZPENDV-RUCZCKOISA-N	C32H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/C4=CC=CC=C4)/CC(=O)O)O	Acyl CoAs	279.2678999
(Hydroxymethylphenyl)succinyl-CoA|C09819	972.1658181	-1	[M-H]-	DVSQFPLMOLPRDU-BFUQQYMQSA-N	C32H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)O)[C@H](C4=CC=CC=C4)O)O	Acyl CoAs	271.8824806
(Hydroxymethylphenyl)succinyl-CoA|C09819	994.1478181	-1	[M+Na-2H]-	DVSQFPLMOLPRDU-BFUQQYMQSA-N	C32H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)O)[C@H](C4=CC=CC=C4)O)O	Acyl CoAs	276.8488874
(Hydroxymethylphenyl)succinyl-CoA|C09819	1018.171318	-1	[M+HCOO]-	DVSQFPLMOLPRDU-BFUQQYMQSA-N	C32H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)O)[C@H](C4=CC=CC=C4)O)O	Acyl CoAs	282.2957171
Benzoylsuccinyl-CoA|C09820	970.1501681	-1	[M-H]-	SGNPJINSCKFITG-LEVHLJKTSA-N	C32H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)O)C(=O)C4=CC=CC=C4)O	3-oxo-acyl CoAs	270.5989168
Benzoylsuccinyl-CoA|C09820	992.1321681	-1	[M+Na-2H]-	SGNPJINSCKFITG-LEVHLJKTSA-N	C32H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)O)C(=O)C4=CC=CC=C4)O	3-oxo-acyl CoAs	275.4945666
Benzoylsuccinyl-CoA|C09820	1016.155668	-1	[M+HCOO]-	SGNPJINSCKFITG-LEVHLJKTSA-N	C32H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)O)C(=O)C4=CC=CC=C4)O	3-oxo-acyl CoAs	280.865546
6-Oxocyclohex-1-ene-1-carbonyl-CoA|C09821	888.1446887	-1	[M-H]-	QFOMSXVUILWRSA-TYHXJLICSA-N	C28H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O)O	Acyl CoAs	251.6871895
6-Oxocyclohex-1-ene-1-carbonyl-CoA|C09821	910.1266887	-1	[M+Na-2H]-	QFOMSXVUILWRSA-TYHXJLICSA-N	C28H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O)O	Acyl CoAs	255.91714
6-Oxocyclohex-1-ene-1-carbonyl-CoA|C09821	934.1501887	-1	[M+HCOO]-	QFOMSXVUILWRSA-TYHXJLICSA-N	C28H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O)O	Acyl CoAs	260.5970721
Cyclohexane-1-carboxylate|C09822	127.0764297	-1	[M-H]-	NZNMSOFKMUBTKW-UHFFFAOYSA-N	C7H12O2	C1CCC(CC1)C(=O)O	Carboxylic acids	128.0434947
Cyclohexane-1-carboxylate|C09822	149.0584297	-1	[M+Na-2H]-	NZNMSOFKMUBTKW-UHFFFAOYSA-N	C7H12O2	C1CCC(CC1)C(=O)O	Carboxylic acids	130.2080619
Cyclohexane-1-carboxylate|C09822	173.0819297	-1	[M+HCOO]-	NZNMSOFKMUBTKW-UHFFFAOYSA-N	C7H12O2	C1CCC(CC1)C(=O)O	Carboxylic acids	132.6341388
Cyclohexane-1-carboxyl-CoA|C09823	876.1810743	-1	[M-H]-	QRSKGVRHSLILFG-TYHXJLICSA-N	C28H46N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4)O	Acyl CoAs	249.0401403
Cyclohexane-1-carboxyl-CoA|C09823	898.1630743	-1	[M+Na-2H]-	QRSKGVRHSLILFG-TYHXJLICSA-N	C28H46N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4)O	Acyl CoAs	253.3513386
Cyclohexane-1-carboxyl-CoA|C09823	922.1865743	-1	[M+HCOO]-	QRSKGVRHSLILFG-TYHXJLICSA-N	C28H46N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4)O	Acyl CoAs	258.1229936
2,6-Dihydroxycyclohexane-1-carboxyl-CoA|C09824	908.1709035	-1	[M-H]-	IDVOAQDDLQQSLO-CXCAYBSSSA-N	C28H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C(CCCC4O)O)O	Acyl CoAs	258.3844814
2,6-Dihydroxycyclohexane-1-carboxyl-CoA|C09824	930.1529035	-1	[M+Na-2H]-	IDVOAQDDLQQSLO-CXCAYBSSSA-N	C28H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C(CCCC4O)O)O	Acyl CoAs	262.6012098
2,6-Dihydroxycyclohexane-1-carboxyl-CoA|C09824	954.1764035	-1	[M+HCOO]-	IDVOAQDDLQQSLO-CXCAYBSSSA-N	C28H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C(CCCC4O)O)O	Acyl CoAs	267.2671519
2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA|C09825	906.1552534	-1	[M-H]-	XUJOIUADEGVEIA-SOAMHPODSA-N	C28H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C(CCCC4=O)O)O	Acyl CoAs	256.4931496
2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA|C09825	928.1372534	-1	[M+Na-2H]-	XUJOIUADEGVEIA-SOAMHPODSA-N	C28H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C(CCCC4=O)O)O	Acyl CoAs	260.6959536
2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA|C09825	952.1607534	-1	[M+HCOO]-	XUJOIUADEGVEIA-SOAMHPODSA-N	C28H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C(CCCC4=O)O)O	Acyl CoAs	265.3453653
Pinobanksin|C09826	271.0611736	-1	[M-H]-	SUYJZKRQHBQNCA-LSDHHAIUSA-N	C15H12O5	C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavanonols	163.0450139
Pinobanksin|C09826	293.0431736	-1	[M+Na-2H]-	SUYJZKRQHBQNCA-LSDHHAIUSA-N	C15H12O5	C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavanonols	162.4818945
Pinobanksin|C09826	317.0666736	-1	[M+HCOO]-	SUYJZKRQHBQNCA-LSDHHAIUSA-N	C15H12O5	C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavanonols	161.9905105
Pinocembrin|C09827	255.066259	-1	[M-H]-	URFCJEUYXNAHFI-ZDUSSCGKSA-N	C15H12O4	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	Flavanones	160.0213436
Pinocembrin|C09827	277.048259	-1	[M+Na-2H]-	URFCJEUYXNAHFI-ZDUSSCGKSA-N	C15H12O4	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	Flavanones	159.392784
Pinocembrin|C09827	301.071759	-1	[M+HCOO]-	URFCJEUYXNAHFI-ZDUSSCGKSA-N	C15H12O4	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	Flavanones	158.826652
Pinocembrin 7-rhamnosylglucoside|C09828	563.1769913	-1	[M-H]-	UVPBNPUZWAOBQX-AFUJZTQMSA-N	C27H32O13	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	219.877362
Pinocembrin 7-rhamnosylglucoside|C09828	585.1589913	-1	[M+Na-2H]-	UVPBNPUZWAOBQX-AFUJZTQMSA-N	C27H32O13	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	221.8012876
Pinocembrin 7-rhamnosylglucoside|C09828	609.1824913	-1	[M+HCOO]-	UVPBNPUZWAOBQX-AFUJZTQMSA-N	C27H32O13	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	224.0595572
Piperaduncin B|C09829	505.1867682	-1	[M-H]-	KGNWKZGVYSTAOX-HOFKKMOUSA-N	C29H30O8	CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O	Linear diarylheptanoids	223.157194
Piperaduncin B|C09829	527.1687682	-1	[M+Na-2H]-	KGNWKZGVYSTAOX-HOFKKMOUSA-N	C29H30O8	CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O	Linear diarylheptanoids	224.6541156
Piperaduncin B|C09829	551.1922682	-1	[M+HCOO]-	KGNWKZGVYSTAOX-HOFKKMOUSA-N	C29H30O8	CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O	Linear diarylheptanoids	226.4580962
Poncirin|C09830	593.187556	-1	[M-H]-	NLAWPKPYBMEWIR-SKYQDXIQSA-N	C28H34O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	225.5744612
Poncirin|C09830	615.169556	-1	[M+Na-2H]-	NLAWPKPYBMEWIR-SKYQDXIQSA-N	C28H34O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	227.9923649
Poncirin|C09830	639.193056	-1	[M+HCOO]-	NLAWPKPYBMEWIR-SKYQDXIQSA-N	C28H34O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	230.7855465
5'-Prenylhomoeriodictyol|C09831	369.1343386	-1	[M-H]-	UQFQODVSORPELA-KRWDZBQOSA-N	C21H22O6	CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)OC)O)C	3'-prenylated flavanones	191.8653826
5'-Prenylhomoeriodictyol|C09831	391.1163386	-1	[M+Na-2H]-	UQFQODVSORPELA-KRWDZBQOSA-N	C21H22O6	CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)OC)O)C	3'-prenylated flavanones	191.8812749
5'-Prenylhomoeriodictyol|C09831	415.1398386	-1	[M+HCOO]-	UQFQODVSORPELA-KRWDZBQOSA-N	C21H22O6	CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)OC)O)C	3'-prenylated flavanones	192.0560029
6-Prenylnaringenin|C09832	339.1237739	-1	[M-H]-	YHWNASRGLKJRJJ-KRWDZBQOSA-N	C20H20O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O)C	6-prenylated flavanones	183.8935684
6-Prenylnaringenin|C09832	361.1057739	-1	[M+Na-2H]-	YHWNASRGLKJRJJ-KRWDZBQOSA-N	C20H20O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O)C	6-prenylated flavanones	183.6998957
6-Prenylnaringenin|C09832	385.1292739	-1	[M+HCOO]-	YHWNASRGLKJRJJ-KRWDZBQOSA-N	C20H20O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O)C	6-prenylated flavanones	183.6427056
Sakuranetin|C09833	285.0768237	-1	[M-H]-	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	C16H14O5	COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	168.4640471
Sakuranetin|C09833	307.0588237	-1	[M+Na-2H]-	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	C16H14O5	COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	167.9381108
Sakuranetin|C09833	331.0823237	-1	[M+HCOO]-	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	C16H14O5	COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	167.494416
Sanggenon C|C09834	707.2133769	-1	[M-H]-	XETHJOZXBVWLLM-QAHMVTMMSA-N	C40H36O12	CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4O)C(=O)C6(C(O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O)O	Linear diarylheptanoids	253.5277861
Sanggenon C|C09834	729.1953769	-1	[M+Na-2H]-	XETHJOZXBVWLLM-QAHMVTMMSA-N	C40H36O12	CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4O)C(=O)C6(C(O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O)O	Linear diarylheptanoids	256.5490375
Sanggenon C|C09834	753.2188769	-1	[M+HCOO]-	XETHJOZXBVWLLM-QAHMVTMMSA-N	C40H36O12	CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4O)C(=O)C6(C(O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O)O	Linear diarylheptanoids	259.9979768
Ascaridole|C09836	167.1077299	-1	[M-H]-	MGYMHQJELJYRQS-UHFFFAOYSA-N	C10H16O2	CC(C)C12CCC(C=C1)(OO2)C	1,2-dioxanes	140.0222124
Ascaridole|C09836	189.0897299	-1	[M+Na-2H]-	MGYMHQJELJYRQS-UHFFFAOYSA-N	C10H16O2	CC(C)C12CCC(C=C1)(OO2)C	1,2-dioxanes	140.8681292
Ascaridole|C09836	213.1132299	-1	[M+HCOO]-	MGYMHQJELJYRQS-UHFFFAOYSA-N	C10H16O2	CC(C)C12CCC(C=C1)(OO2)C	1,2-dioxanes	141.8776842
(1S,2R,4S)-(-)-Bornyl acetate|C09837	195.13903	-1	[M-H]-	KGEKLUUHTZCSIP-SQLBVSGCSA-N	C12H20O2	CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C	Bicyclic monoterpenoids	149.2131161
(1S,2R,4S)-(-)-Bornyl acetate|C09837	217.12103	-1	[M+Na-2H]-	KGEKLUUHTZCSIP-SQLBVSGCSA-N	C12H20O2	CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C	Bicyclic monoterpenoids	149.9866244
(1S,2R,4S)-(-)-Bornyl acetate|C09837	241.14453	-1	[M+HCOO]-	KGEKLUUHTZCSIP-SQLBVSGCSA-N	C12H20O2	CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C	Bicyclic monoterpenoids	150.9213341
Car-3-ene|C09839	135.1179006	-1	[M-H]-	BQOFWKZOCNGFEC-DTWKUNHWSA-N	C10H16	CC1=CC[C@H]2[C@@H](C1)C2(C)C	Bicyclic monoterpenoids	132.8607012
Car-3-ene|C09839	157.0999006	-1	[M+Na-2H]-	BQOFWKZOCNGFEC-DTWKUNHWSA-N	C10H16	CC1=CC[C@H]2[C@@H](C1)C2(C)C	Bicyclic monoterpenoids	134.2677807
Car-3-ene|C09839	181.1234006	-1	[M+HCOO]-	BQOFWKZOCNGFEC-DTWKUNHWSA-N	C10H16	CC1=CC[C@H]2[C@@H](C1)C2(C)C	Bicyclic monoterpenoids	135.8788666
Carvacrol|C09840	149.0971652	-1	[M-H]-	RECUKUPTGUEGMW-UHFFFAOYSA-N	C10H14O	CC1=C(C=C(C=C1)C(C)C)O	Aromatic monoterpenoids	132.8853789
Carvacrol|C09840	171.0791652	-1	[M+Na-2H]-	RECUKUPTGUEGMW-UHFFFAOYSA-N	C10H14O	CC1=C(C=C(C=C1)C(C)C)O	Aromatic monoterpenoids	134.2946566
Carvacrol|C09840	195.1026652	-1	[M+HCOO]-	RECUKUPTGUEGMW-UHFFFAOYSA-N	C10H14O	CC1=C(C=C(C=C1)C(C)C)O	Aromatic monoterpenoids	135.9119509
Carvone oxide|C09841	165.0920798	-1	[M-H]-	YGMNGQDLUQECTO-SFGNSQDASA-N	C10H14O2	CC(=C)[C@@H]1C[C@@H]2[C@@](O2)(C(=O)C1)C	Oxepanes	139.4280195
Carvone oxide|C09841	187.0740798	-1	[M+Na-2H]-	YGMNGQDLUQECTO-SFGNSQDASA-N	C10H14O2	CC(=C)[C@@H]1C[C@@H]2[C@@](O2)(C(=O)C1)C	Oxepanes	140.2915282
Carvone oxide|C09841	211.0975798	-1	[M+HCOO]-	YGMNGQDLUQECTO-SFGNSQDASA-N	C10H14O2	CC(=C)[C@@H]1C[C@@H]2[C@@](O2)(C(=O)C1)C	Oxepanes	141.3186341
Chrysanthemic acid|C09842	167.1077299	-1	[M-H]-	XLOPRKKSAJMMEW-SFYZADRCSA-N	C10H16O2	CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C	Monocyclic monoterpenoids	139.0941806
Chrysanthemic acid|C09842	189.0897299	-1	[M+Na-2H]-	XLOPRKKSAJMMEW-SFYZADRCSA-N	C10H16O2	CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C	Monocyclic monoterpenoids	140.4105055
Chrysanthemic acid|C09842	213.1132299	-1	[M+HCOO]-	XLOPRKKSAJMMEW-SFYZADRCSA-N	C10H16O2	CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C	Monocyclic monoterpenoids	141.9301102
Chrysanthenone|C09843	149.0971652	-1	[M-H]-	IECBDTGWSQNQID-UHFFFAOYSA-N	C10H14O	CC1=CCC2C(=O)C1C2(C)C	Bicyclic monoterpenoids	134.1021572
Chrysanthenone|C09843	171.0791652	-1	[M+Na-2H]-	IECBDTGWSQNQID-UHFFFAOYSA-N	C10H14O	CC1=CCC2C(=O)C1C2(C)C	Bicyclic monoterpenoids	135.2545696
Chrysanthenone|C09843	195.1026652	-1	[M+HCOO]-	IECBDTGWSQNQID-UHFFFAOYSA-N	C10H14O	CC1=CCC2C(=O)C1C2(C)C	Bicyclic monoterpenoids	136.5861339
1,8-Cineole|C09844	153.1284653	-1	[M-H]-	WEEGYLXZBRQIMU-UHFFFAOYSA-N	C10H18O	CC1(C2CCC(O1)(CC2)C)C	Oxanes	138.5201311
1,8-Cineole|C09844	175.1104653	-1	[M+Na-2H]-	WEEGYLXZBRQIMU-UHFFFAOYSA-N	C10H18O	CC1(C2CCC(O1)(CC2)C)C	Oxanes	139.7505239
1,8-Cineole|C09844	199.1339653	-1	[M+HCOO]-	WEEGYLXZBRQIMU-UHFFFAOYSA-N	C10H18O	CC1(C2CCC(O1)(CC2)C)C	Oxanes	141.1755296
Cinerin I|C09845	315.196545	-1	[M-H]-	FMTFEIJHMMQUJI-DFKXKMKHSA-N	C20H28O3	C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C	Pyrethroids	185.9697582
Cinerin I|C09845	337.178545	-1	[M+Na-2H]-	FMTFEIJHMMQUJI-DFKXKMKHSA-N	C20H28O3	C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C	Pyrethroids	186.2426447
Cinerin I|C09845	361.202045	-1	[M+HCOO]-	FMTFEIJHMMQUJI-DFKXKMKHSA-N	C20H28O3	C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C	Pyrethroids	186.6782092
Cinerin II|C09846	359.1863742	-1	[M-H]-	SHCRDCOTRILILT-WOBDGSLYSA-N	C21H28O5	C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C	Pyrethroids	192.9166489
Cinerin II|C09846	381.1683742	-1	[M+Na-2H]-	SHCRDCOTRILILT-WOBDGSLYSA-N	C21H28O5	C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C	Pyrethroids	193.4674752
Cinerin II|C09846	405.1918742	-1	[M+HCOO]-	SHCRDCOTRILILT-WOBDGSLYSA-N	C21H28O5	C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C	Pyrethroids	194.2138767
(R)-(+)-Citronellal|C09848	153.1284653	-1	[M-H]-	NEHNMFOYXAPHSD-SNVBAGLBSA-N	C10H18O	C[C@H](CCC=C(C)C)CC=O	Acyclic monoterpenoids	139.0260236
(R)-(+)-Citronellal|C09848	175.1104653	-1	[M+Na-2H]-	NEHNMFOYXAPHSD-SNVBAGLBSA-N	C10H18O	C[C@H](CCC=C(C)C)CC=O	Acyclic monoterpenoids	141.0372127
(R)-(+)-Citronellal|C09848	199.1339653	-1	[M+HCOO]-	NEHNMFOYXAPHSD-SNVBAGLBSA-N	C10H18O	C[C@H](CCC=C(C)C)CC=O	Acyclic monoterpenoids	143.3189519
beta-Citronellol|C09849	155.1441154	-1	[M-H]-	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	C10H20O	C[C@H](CCC=C(C)C)CCO	Acyclic monoterpenoids	141.5431317
beta-Citronellol|C09849	177.1261154	-1	[M+Na-2H]-	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	C10H20O	C[C@H](CCC=C(C)C)CCO	Acyclic monoterpenoids	143.6685376
beta-Citronellol|C09849	201.1496154	-1	[M+HCOO]-	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	C10H20O	C[C@H](CCC=C(C)C)CCO	Acyclic monoterpenoids	146.0768602
Acrifoline|C09850	260.1655792	-1	[M-H]-	NKDOONPOQHRNLY-DVAKLYJDSA-N	C16H23NO2	C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O	Sesquiterpenoids	170.7186908
Acrifoline|C09850	282.1475792	-1	[M+Na-2H]-	NKDOONPOQHRNLY-DVAKLYJDSA-N	C16H23NO2	C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O	Sesquiterpenoids	170.4841215
Acrifoline|C09850	306.1710792	-1	[M+HCOO]-	NKDOONPOQHRNLY-DVAKLYJDSA-N	C16H23NO2	C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O	Sesquiterpenoids	170.3508616
Annofoline|C09851	262.1812292	-1	[M-H]-	KYIYXWHVYGBAKF-NVWMEEMDSA-N	C16H25NO2	C[C@@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@@H]4C1=O)O	Sesquiterpenoids	171.8327137
Annofoline|C09851	284.1632292	-1	[M+Na-2H]-	KYIYXWHVYGBAKF-NVWMEEMDSA-N	C16H25NO2	C[C@@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@@H]4C1=O)O	Sesquiterpenoids	171.6627274
Annofoline|C09851	308.1867292	-1	[M+HCOO]-	KYIYXWHVYGBAKF-NVWMEEMDSA-N	C16H25NO2	C[C@@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@@H]4C1=O)O	Sesquiterpenoids	171.6015818
Annotine|C09852	274.1448437	-1	[M-H]-	AAZRLGLWPJJDGC-KPYWPBPJSA-N	C16H21NO3	CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O	Azaspirodecane derivatives	172.9927041
Annotine|C09852	296.1268437	-1	[M+Na-2H]-	AAZRLGLWPJJDGC-KPYWPBPJSA-N	C16H21NO3	CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O	Azaspirodecane derivatives	172.460959
Annotine|C09852	320.1503437	-1	[M+HCOO]-	AAZRLGLWPJJDGC-KPYWPBPJSA-N	C16H21NO3	CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O	Azaspirodecane derivatives	172.0040925
1,2-Dihydroxymint lactone|C09853	197.081909	-1	[M-H]-	DIOYTQUSBRSEBD-KHQFGBGNSA-N	C10H14O4	CC1=C2CC[C@@]([C@H]([C@@H]2OC1=O)O)(C)O	Benzofurans	144.8864527
1,2-Dihydroxymint lactone|C09853	219.063909	-1	[M+Na-2H]-	DIOYTQUSBRSEBD-KHQFGBGNSA-N	C10H14O4	CC1=C2CC[C@@]([C@H]([C@@H]2OC1=O)O)(C)O	Benzofurans	145.3668596
1,2-Dihydroxymint lactone|C09853	243.087409	-1	[M+HCOO]-	DIOYTQUSBRSEBD-KHQFGBGNSA-N	C10H14O4	CC1=C2CC[C@@]([C@H]([C@@H]2OC1=O)O)(C)O	Benzofurans	145.983047
Diosphenol|C09854	167.1077299	-1	[M-H]-	QSIMLPCPCXVYDD-UHFFFAOYSA-N	C10H16O2	CC1=C(C(=O)C(CC1)C(C)C)O	Menthane monoterpenoids	140.5342526
Diosphenol|C09854	189.0897299	-1	[M+Na-2H]-	QSIMLPCPCXVYDD-UHFFFAOYSA-N	C10H16O2	CC1=C(C(=O)C(CC1)C(C)C)O	Menthane monoterpenoids	141.8538277
Diosphenol|C09854	213.1132299	-1	[M+HCOO]-	QSIMLPCPCXVYDD-UHFFFAOYSA-N	C10H16O2	CC1=C(C(=O)C(CC1)C(C)C)O	Menthane monoterpenoids	143.3794433
Annotinine|C09855	274.1448437	-1	[M-H]-	MVITYUVPZPGMRM-RLFDSYHXSA-N	C16H21NO3	CC1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O	Quinolizidines	174.7441738
Annotinine|C09855	296.1268437	-1	[M+Na-2H]-	MVITYUVPZPGMRM-RLFDSYHXSA-N	C16H21NO3	CC1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O	Quinolizidines	173.9789707
Annotinine|C09855	320.1503437	-1	[M+HCOO]-	MVITYUVPZPGMRM-RLFDSYHXSA-N	C16H21NO3	CC1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O	Quinolizidines	173.2679283
Carolinianine|C09856	275.1764782	-1	[M-H]-	YRHGJVCKHYJQQO-JARUQAPTSA-N	C16H24N2O2	CC1=C[C@@H]2[C@@H](CC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4)O	Pyridopyrimidines	179.885131
Carolinianine|C09856	297.1584782	-1	[M+Na-2H]-	YRHGJVCKHYJQQO-JARUQAPTSA-N	C16H24N2O2	CC1=C[C@@H]2[C@@H](CC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4)O	Pyridopyrimidines	179.8164009
Carolinianine|C09856	321.1819782	-1	[M+HCOO]-	YRHGJVCKHYJQQO-JARUQAPTSA-N	C16H24N2O2	CC1=C[C@@H]2[C@@H](CC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4)O	Pyridopyrimidines	179.8810413
Evodone|C09858	163.0764297	-1	[M-H]-	SMUXTLISYBPIAU-ZCFIWIBFSA-N	C10H12O2	C[C@H]1CC2=C(C(=CO2)C)C(=O)C1	Aromatic monoterpenoids	137.5174841
Evodone|C09858	185.0584297	-1	[M+Na-2H]-	SMUXTLISYBPIAU-ZCFIWIBFSA-N	C10H12O2	C[C@H]1CC2=C(C(=CO2)C)C(=O)C1	Aromatic monoterpenoids	138.2694911
Evodone|C09858	209.0819297	-1	[M+HCOO]-	SMUXTLISYBPIAU-ZCFIWIBFSA-N	C10H12O2	C[C@H]1CC2=C(C(=CO2)C)C(=O)C1	Aromatic monoterpenoids	139.1729412
Fenchone|C09859	151.1128153	-1	[M-H]-	LHXDLQBQYFFVNW-UHFFFAOYSA-N	C10H16O	CC1(C2CCC(C2)(C1=O)C)C	Bicyclic monoterpenoids	135.9895801
Fenchone|C09859	173.0948153	-1	[M+Na-2H]-	LHXDLQBQYFFVNW-UHFFFAOYSA-N	C10H16O	CC1(C2CCC(C2)(C1=O)C)C	Bicyclic monoterpenoids	137.2137017
Fenchone|C09859	197.1183153	-1	[M+HCOO]-	LHXDLQBQYFFVNW-UHFFFAOYSA-N	C10H16O	CC1(C2CCC(C2)(C1=O)C)C	Bicyclic monoterpenoids	138.6255297
Cernuine|C09860	261.1972137	-1	[M-H]-	IWSJXTCXZSUCNS-LXFSFDBISA-N	C16H26N2O	C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4	Quinolizidines	179.5793815
Cernuine|C09860	283.1792137	-1	[M+Na-2H]-	IWSJXTCXZSUCNS-LXFSFDBISA-N	C16H26N2O	C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4	Quinolizidines	179.5868065
Cernuine|C09860	307.2027137	-1	[M+HCOO]-	IWSJXTCXZSUCNS-LXFSFDBISA-N	C16H26N2O	C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4	Quinolizidines	179.7332463
Geranyl acetate|C09861	195.13903	-1	[M-H]-	HIGQPQRQIQDZMP-DHZHZOJOSA-N	C12H20O2	CC(=CCC/C(=C/COC(=O)C)/C)C	Fatty alcohol esters	149.3880183
Geranyl acetate|C09861	217.12103	-1	[M+Na-2H]-	HIGQPQRQIQDZMP-DHZHZOJOSA-N	C12H20O2	CC(=CCC/C(=C/COC(=O)C)/C)C	Fatty alcohol esters	150.6708662
Geranyl acetate|C09861	241.14453	-1	[M+HCOO]-	HIGQPQRQIQDZMP-DHZHZOJOSA-N	C12H20O2	CC(=CCC/C(=C/COC(=O)C)/C)C	Fatty alcohol esters	152.1733639
Fawcettidine|C09862	244.1706645	-1	[M-H]-	ANHVSCXCALAIQN-IATRGZMQSA-N	C16H23NO	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(C4=C1)CCC3	Azaspirodecane derivatives	168.5084406
Fawcettidine|C09862	266.1526645	-1	[M+Na-2H]-	ANHVSCXCALAIQN-IATRGZMQSA-N	C16H23NO	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(C4=C1)CCC3	Azaspirodecane derivatives	168.2813033
Fawcettidine|C09862	290.1761645	-1	[M+HCOO]-	ANHVSCXCALAIQN-IATRGZMQSA-N	C16H23NO	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(C4=C1)CCC3	Azaspirodecane derivatives	168.1517742
Linalyl acetate|C09863	195.13903	-1	[M-H]-	UWKAYLJWKGQEPM-LBPRGKRZSA-N	C12H20O2	CC(=CCC[C@](C)(C=C)OC(=O)C)C	Acyclic monoterpenoids	147.8253854
Linalyl acetate|C09863	217.12103	-1	[M+Na-2H]-	UWKAYLJWKGQEPM-LBPRGKRZSA-N	C12H20O2	CC(=CCC[C@](C)(C=C)OC(=O)C)C	Acyclic monoterpenoids	149.0812722
Linalyl acetate|C09863	241.14453	-1	[M+HCOO]-	UWKAYLJWKGQEPM-LBPRGKRZSA-N	C12H20O2	CC(=CCC[C@](C)(C=C)OC(=O)C)C	Acyclic monoterpenoids	150.5515677
Fawcettimine|C09864	262.1812292	-1	[M-H]-	ZLMYGBDFISIGLH-WALBABNVSA-N	C16H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3	Azaspirodecane derivatives	171.837253
Fawcettimine|C09864	284.1632292	-1	[M+Na-2H]-	ZLMYGBDFISIGLH-WALBABNVSA-N	C16H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3	Azaspirodecane derivatives	171.6521355
Fawcettimine|C09864	308.1867292	-1	[M+HCOO]-	ZLMYGBDFISIGLH-WALBABNVSA-N	C16H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3	Azaspirodecane derivatives	171.5731671
Flabellidine|C09865	287.2128637	-1	[M-H]-	RBQBCMDKPKIDLR-MJXUCMMTSA-N	C18H28N2O	C[C@@H]1C[C@H]2CC3=C(CCCN3C(=O)C)[C@@]4(C1)[C@@H]2CCCN4	Sesquiterpenoids	179.7093813
Flabellidine|C09865	309.1948637	-1	[M+Na-2H]-	RBQBCMDKPKIDLR-MJXUCMMTSA-N	C18H28N2O	C[C@@H]1C[C@H]2CC3=C(CCCN3C(=O)C)[C@@]4(C1)[C@@H]2CCCN4	Sesquiterpenoids	179.6359306
Flabellidine|C09865	333.2183637	-1	[M+HCOO]-	RBQBCMDKPKIDLR-MJXUCMMTSA-N	C18H28N2O	C[C@@H]1C[C@H]2CC3=C(CCCN3C(=O)C)[C@@]4(C1)[C@@H]2CCCN4	Sesquiterpenoids	179.6890618
Huperzine B|C09866	255.1502634	-1	[M-H]-	YYWGABLTRMRUIT-HWWQOWPSSA-N	C16H20N2O	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	169.2111575
Huperzine B|C09866	277.1322634	-1	[M+Na-2H]-	YYWGABLTRMRUIT-HWWQOWPSSA-N	C16H20N2O	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	168.8716187
Huperzine B|C09866	301.1557634	-1	[M+HCOO]-	YYWGABLTRMRUIT-HWWQOWPSSA-N	C16H20N2O	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	168.6224331
Inundatine|C09867	260.1655792	-1	[M-H]-	BWBRKWAEVBWZTL-NMJBVOQTSA-N	C16H23NO2	C[C@@H]1C[C@H]2CC(=O)[C@@]34C[C@H](CN5[C@]3(C1)[C@@H]2CC4C5)O	Sesquiterpenoids	171.2499466
Inundatine|C09867	282.1475792	-1	[M+Na-2H]-	BWBRKWAEVBWZTL-NMJBVOQTSA-N	C16H23NO2	C[C@@H]1C[C@H]2CC(=O)[C@@]34C[C@H](CN5[C@]3(C1)[C@@H]2CC4C5)O	Sesquiterpenoids	170.7209437
Inundatine|C09867	306.1710792	-1	[M+HCOO]-	BWBRKWAEVBWZTL-NMJBVOQTSA-N	C16H23NO2	C[C@@H]1C[C@H]2CC(=O)[C@@]34C[C@H](CN5[C@]3(C1)[C@@H]2CC4C5)O	Sesquiterpenoids	170.2646257
Menthofuran|C09868	149.0971652	-1	[M-H]-	YGWKXXYGDYYFJU-UHFFFAOYSA-N	C10H14O	CC1CCC2=C(C1)OC=C2C	Aromatic monoterpenoids	135.847399
Menthofuran|C09868	171.0791652	-1	[M+Na-2H]-	YGWKXXYGDYYFJU-UHFFFAOYSA-N	C10H14O	CC1CCC2=C(C1)OC=C2C	Aromatic monoterpenoids	136.8797856
Menthofuran|C09868	195.1026652	-1	[M+HCOO]-	YGWKXXYGDYYFJU-UHFFFAOYSA-N	C10H14O	CC1CCC2=C(C1)OC=C2C	Aromatic monoterpenoids	138.0872561
Lucidine B|C09869	466.3802636	-1	[M-H]-	ZGALAVFQYJOLRQ-NTFZZEKZSA-N	C30H49N3O	C[C@@H]1C[C@H]2CC3=N[C@@H](CCC3[C@@H]4C[C@H]2[C@H](C1)N(C4)C)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C	Quinolidines	212.750826
Lucidine B|C09869	488.3622636	-1	[M+Na-2H]-	ZGALAVFQYJOLRQ-NTFZZEKZSA-N	C30H49N3O	C[C@@H]1C[C@H]2CC3=N[C@@H](CCC3[C@@H]4C[C@H]2[C@H](C1)N(C4)C)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C	Quinolidines	215.0164911
Lucidine B|C09869	512.3857636	-1	[M+HCOO]-	ZGALAVFQYJOLRQ-NTFZZEKZSA-N	C30H49N3O	C[C@@H]1C[C@H]2CC3=N[C@@H](CCC3[C@@H]4C[C@H]2[C@H](C1)N(C4)C)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C	Quinolidines	217.6624069
(-)-Menthyl acetate|C09870	197.1546801	-1	[M-H]-	XHXUANMFYXWVNG-ADEWGFFLSA-N	C12H22O2	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C	Menthane monoterpenoids	151.3688222
(-)-Menthyl acetate|C09870	219.1366801	-1	[M+Na-2H]-	XHXUANMFYXWVNG-ADEWGFFLSA-N	C12H22O2	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C	Menthane monoterpenoids	152.4793755
(-)-Menthyl acetate|C09870	243.1601801	-1	[M+HCOO]-	XHXUANMFYXWVNG-ADEWGFFLSA-N	C12H22O2	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C	Menthane monoterpenoids	153.7897068
Luciduline|C09872	206.1550145	-1	[M-H]-	PISGDLOMGNKHKP-ROHXPCBUSA-N	C13H21NO	C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3)C	Quinolidines	156.2147213
Luciduline|C09872	228.1370145	-1	[M+Na-2H]-	PISGDLOMGNKHKP-ROHXPCBUSA-N	C13H21NO	C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3)C	Quinolidines	156.469394
Luciduline|C09872	252.1605145	-1	[M+HCOO]-	PISGDLOMGNKHKP-ROHXPCBUSA-N	C13H21NO	C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3)C	Quinolidines	156.8519262
(E)-beta-Ocimene|C09873	135.1179006	-1	[M-H]-	IHPKGUQCSIINRJ-CSKARUKUSA-N	C10H16	CC(=CC/C=C(\C)/C=C)C	Acyclic monoterpenoids	128.7886214
(E)-beta-Ocimene|C09873	157.0999006	-1	[M+Na-2H]-	IHPKGUQCSIINRJ-CSKARUKUSA-N	C10H16	CC(=CC/C=C(\C)/C=C)C	Acyclic monoterpenoids	130.9727963
(E)-beta-Ocimene|C09873	181.1234006	-1	[M+HCOO]-	IHPKGUQCSIINRJ-CSKARUKUSA-N	C10H16	CC(=CC/C=C(\C)/C=C)C	Acyclic monoterpenoids	133.4357336
Lycocernuine|C09874	277.1921283	-1	[M-H]-	IPJWEZOVCXECOG-FVUFVHQMSA-N	C16H26N2O2	C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]4N2[C@H](C1)[C@@H](CC4)O	Quinolizidines	181.4103281
Lycocernuine|C09874	299.1741283	-1	[M+Na-2H]-	IPJWEZOVCXECOG-FVUFVHQMSA-N	C16H26N2O2	C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]4N2[C@H](C1)[C@@H](CC4)O	Quinolizidines	181.3963381
Lycocernuine|C09874	323.1976283	-1	[M+HCOO]-	IPJWEZOVCXECOG-FVUFVHQMSA-N	C16H26N2O2	C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]4N2[C@H](C1)[C@@H](CC4)O	Quinolizidines	181.5221704
(R)-(-)-alpha-Phellandrene|C09875	135.1179006	-1	[M-H]-	OGLDWXZKYODSOB-SNVBAGLBSA-N	C10H16	CC1=CC[C@@H](C=C1)C(C)C	Menthane monoterpenoids	133.9503447
(R)-(-)-alpha-Phellandrene|C09875	157.0999006	-1	[M+Na-2H]-	OGLDWXZKYODSOB-SNVBAGLBSA-N	C10H16	CC1=CC[C@@H](C=C1)C(C)C	Menthane monoterpenoids	135.8094041
(R)-(-)-alpha-Phellandrene|C09875	181.1234006	-1	[M+HCOO]-	OGLDWXZKYODSOB-SNVBAGLBSA-N	C10H16	CC1=CC[C@@H](C=C1)C(C)C	Menthane monoterpenoids	137.916085
Lycodine|C09876	241.1709989	-1	[M-H]-	JJPMUZRSJKMFRK-OQMKEHIESA-N	C16H22N2	C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	167.8081339
Lycodine|C09876	263.1529989	-1	[M+Na-2H]-	JJPMUZRSJKMFRK-OQMKEHIESA-N	C16H22N2	C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	167.5801918
Lycodine|C09876	287.1764989	-1	[M+HCOO]-	JJPMUZRSJKMFRK-OQMKEHIESA-N	C16H22N2	C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	167.4501137
(+)-beta-Phellandrene|C09877	135.1179006	-1	[M-H]-	LFJQCDVYDGGFCH-JTQLQIEISA-N	C10H16	CC(C)[C@@H]1CCC(=C)C=C1	Menthane monoterpenoids	133.9634426
(+)-beta-Phellandrene|C09877	157.0999006	-1	[M+Na-2H]-	LFJQCDVYDGGFCH-JTQLQIEISA-N	C10H16	CC(C)[C@@H]1CCC(=C)C=C1	Menthane monoterpenoids	135.8117069
(+)-beta-Phellandrene|C09877	181.1234006	-1	[M+HCOO]-	LFJQCDVYDGGFCH-JTQLQIEISA-N	C10H16	CC(C)[C@@H]1CCC(=C)C=C1	Menthane monoterpenoids	137.9063437
Lycofawcine|C09878	322.2023586	-1	[M-H]-	ZHMNKOPAHVBXQW-HCXPVWKYSA-N	C18H29NO4	C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@@]3([C@@H]([C@@H]1O)C[C@H]4OC(=O)C)O	Sesquiterpenoids	183.9624206
Lycofawcine|C09878	344.1843586	-1	[M+Na-2H]-	ZHMNKOPAHVBXQW-HCXPVWKYSA-N	C18H29NO4	C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@@]3([C@@H]([C@@H]1O)C[C@H]4OC(=O)C)O	Sesquiterpenoids	183.9858769
Lycofawcine|C09878	368.2078586	-1	[M+HCOO]-	ZHMNKOPAHVBXQW-HCXPVWKYSA-N	C18H29NO4	C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@@]3([C@@H]([C@@H]1O)C[C@H]4OC(=O)C)O	Sesquiterpenoids	184.1504852
Lycoflexine|C09879	274.1812292	-1	[M-H]-	SJIMDGIDDDGXLI-OSRSDYAFSA-N	C17H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1	Azaspirodecane derivatives	175.2165196
Lycoflexine|C09879	296.1632292	-1	[M+Na-2H]-	SJIMDGIDDDGXLI-OSRSDYAFSA-N	C17H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1	Azaspirodecane derivatives	175.024585
Lycoflexine|C09879	320.1867292	-1	[M+HCOO]-	SJIMDGIDDDGXLI-OSRSDYAFSA-N	C17H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1	Azaspirodecane derivatives	174.9435724
Lyconnotine|C09881	290.1761439	-1	[M-H]-	YHPKLMGYAYSJRU-UYPCIZBGSA-N	C17H25NO3	CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC	Fatty acid esters	175.8254744
Lyconnotine|C09881	312.1581439	-1	[M+Na-2H]-	YHPKLMGYAYSJRU-UYPCIZBGSA-N	C17H25NO3	CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC	Fatty acid esters	175.9461846
Lyconnotine|C09881	336.1816439	-1	[M+HCOO]-	YHPKLMGYAYSJRU-UYPCIZBGSA-N	C17H25NO3	CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC	Fatty acid esters	176.2085134
Lycopodine|C09883	246.1863146	-1	[M-H]-	BCZFSDNVXODRAJ-JTTNIQEDSA-N	C16H25NO	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4	Sesquiterpenoids	169.5948292
Lycopodine|C09883	268.1683146	-1	[M+Na-2H]-	BCZFSDNVXODRAJ-JTTNIQEDSA-N	C16H25NO	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4	Sesquiterpenoids	169.4504037
Lycopodine|C09883	292.1918146	-1	[M+HCOO]-	BCZFSDNVXODRAJ-JTTNIQEDSA-N	C16H25NO	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4	Sesquiterpenoids	169.4128605
Pinocarvone|C09884	149.0971652	-1	[M-H]-	TZDMGBLPGZXHJI-UHFFFAOYSA-N	C10H14O	CC1(C2CC1C(=C)C(=O)C2)C	Bicyclic monoterpenoids	135.1625688
Pinocarvone|C09884	171.0791652	-1	[M+Na-2H]-	TZDMGBLPGZXHJI-UHFFFAOYSA-N	C10H14O	CC1(C2CC1C(=C)C(=O)C2)C	Bicyclic monoterpenoids	136.3214194
Pinocarvone|C09884	195.1026652	-1	[M+HCOO]-	TZDMGBLPGZXHJI-UHFFFAOYSA-N	C10H14O	CC1(C2CC1C(=C)C(=O)C2)C	Bicyclic monoterpenoids	137.6612252
(+)-Piperitone|C09885	151.1128153	-1	[M-H]-	YSTPAHQEHQSRJD-VIFPVBQESA-N	C10H16O	CC1=CC(=O)[C@@H](CC1)C(C)C	Menthane monoterpenoids	137.6153842
(+)-Piperitone|C09885	173.0948153	-1	[M+Na-2H]-	YSTPAHQEHQSRJD-VIFPVBQESA-N	C10H16O	CC1=CC(=O)[C@@H](CC1)C(C)C	Menthane monoterpenoids	139.1841006
(+)-Piperitone|C09885	197.1183153	-1	[M+HCOO]-	YSTPAHQEHQSRJD-VIFPVBQESA-N	C10H16O	CC1=CC(=O)[C@@H](CC1)C(C)C	Menthane monoterpenoids	140.9778811
Magellanine|C09886	274.1812292	-1	[M-H]-	ADRPSBGLUHNVOU-INSRFAMQSA-N	C17H25NO2	CC1=CC(=O)[C@]23C[C@@H]4CN(CC[C@@H]4[C@H]2[C@H](C[C@@H]3C1)O)C	Cyclohexenones	174.7642152
Magellanine|C09886	296.1632292	-1	[M+Na-2H]-	ADRPSBGLUHNVOU-INSRFAMQSA-N	C17H25NO2	CC1=CC(=O)[C@]23C[C@@H]4CN(CC[C@@H]4[C@H]2[C@H](C[C@@H]3C1)O)C	Cyclohexenones	174.7072097
Magellanine|C09886	320.1867292	-1	[M+HCOO]-	ADRPSBGLUHNVOU-INSRFAMQSA-N	C17H25NO2	CC1=CC(=O)[C@]23C[C@@H]4CN(CC[C@@H]4[C@H]2[C@H](C[C@@H]3C1)O)C	Cyclohexenones	174.7748203
Piquerol A|C09887	165.0920798	-1	[M-H]-	NEMBFIOCFSUBLI-AEJSXWLSSA-N	C10H14O2	CC(=C)[C@@H]1[C@@H](C=C[C@@H](C1=C)O)O	Monocyclic monoterpenoids	135.7858276
Piquerol A|C09887	187.0740798	-1	[M+Na-2H]-	NEMBFIOCFSUBLI-AEJSXWLSSA-N	C10H14O2	CC(=C)[C@@H]1[C@@H](C=C[C@@H](C1=C)O)O	Monocyclic monoterpenoids	137.0226634
Piquerol A|C09887	211.0975798	-1	[M+HCOO]-	NEMBFIOCFSUBLI-AEJSXWLSSA-N	C10H14O2	CC(=C)[C@@H]1[C@@H](C=C[C@@H](C1=C)O)O	Monocyclic monoterpenoids	138.4514061
Megastachine|C09888	330.207444	-1	[M-H]-	PONWUQDRLFXKSM-GSNPUYSQSA-N	C20H29NO3	C[C@@H]1C[C@H]2[C@H]3[C@@H]([C@@H]4[C@]25CCCN(C5=C1)CCC4)[C@@H](C(=O)O3)[C@@H](C)O	Azaspirodecane derivatives	187.1849574
Megastachine|C09888	352.189444	-1	[M+Na-2H]-	PONWUQDRLFXKSM-GSNPUYSQSA-N	C20H29NO3	C[C@@H]1C[C@H]2[C@H]3[C@@H]([C@@H]4[C@]25CCCN(C5=C1)CCC4)[C@@H](C(=O)O3)[C@@H](C)O	Azaspirodecane derivatives	187.0373679
Megastachine|C09888	376.212944	-1	[M+HCOO]-	PONWUQDRLFXKSM-GSNPUYSQSA-N	C20H29NO3	C[C@@H]1C[C@H]2[C@H]3[C@@H]([C@@H]4[C@]25CCCN(C5=C1)CCC4)[C@@H](C(=O)O3)[C@@H](C)O	Azaspirodecane derivatives	187.0178395
alpha-Obscurine|C09889	273.1972137	-1	[M-H]-	HXJHQEWSHQXRPH-IPJQOSJUSA-N	C17H26N2O	C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Sesquiterpenoids	175.7814508
alpha-Obscurine|C09889	295.1792137	-1	[M+Na-2H]-	HXJHQEWSHQXRPH-IPJQOSJUSA-N	C17H26N2O	C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Sesquiterpenoids	175.7086123
alpha-Obscurine|C09889	319.2027137	-1	[M+HCOO]-	HXJHQEWSHQXRPH-IPJQOSJUSA-N	C17H26N2O	C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Sesquiterpenoids	175.7584054
beta-Obscurine|C09890	271.1815636	-1	[M-H]-	SIQKNJDHWYZFFT-IPJQOSJUSA-N	C17H24N2O	C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Phenanthrolines	174.5437716
beta-Obscurine|C09890	293.1635636	-1	[M+Na-2H]-	SIQKNJDHWYZFFT-IPJQOSJUSA-N	C17H24N2O	C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Phenanthrolines	174.4104563
beta-Obscurine|C09890	317.1870636	-1	[M+HCOO]-	SIQKNJDHWYZFFT-IPJQOSJUSA-N	C17H24N2O	C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Phenanthrolines	174.3926387
Oxolucidine B|C09891	482.3751782	-1	[M-H]-	QRIZONDFXOOWTA-MREYPERPSA-N	C30H49N3O2	C[C@@H]1C[C@H]2CC3=N[C@@H](CC[C@@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)O)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C	Quinolidines	215.8661494
Oxolucidine B|C09891	504.3571782	-1	[M+Na-2H]-	QRIZONDFXOOWTA-MREYPERPSA-N	C30H49N3O2	C[C@@H]1C[C@H]2CC3=N[C@@H](CC[C@@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)O)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C	Quinolidines	218.215326
Oxolucidine B|C09891	528.3806782	-1	[M+HCOO]-	QRIZONDFXOOWTA-MREYPERPSA-N	C30H49N3O2	C[C@@H]1C[C@H]2CC3=N[C@@H](CC[C@@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)O)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C	Quinolidines	220.9517019
Phlegmarine|C09892	249.2335992	-1	[M-H]-	HLJWSLBSLJLQBA-LYYZXLFJSA-N	C16H30N2	C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3	Quinolidines	172.909396
Phlegmarine|C09892	271.2155992	-1	[M+Na-2H]-	HLJWSLBSLJLQBA-LYYZXLFJSA-N	C16H30N2	C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3	Quinolidines	173.2447818
Phlegmarine|C09892	295.2390992	-1	[M+HCOO]-	HLJWSLBSLJLQBA-LYYZXLFJSA-N	C16H30N2	C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3	Quinolidines	173.7423534
Pulegone|C09893	151.1128153	-1	[M-H]-	NZGWDASTMWDZIW-MRVPVSSYSA-N	C10H16O	C[C@@H]1CCC(=C(C)C)C(=O)C1	Menthane monoterpenoids	137.2835887
Pulegone|C09893	173.0948153	-1	[M+Na-2H]-	NZGWDASTMWDZIW-MRVPVSSYSA-N	C10H16O	C[C@@H]1CCC(=C(C)C)C(=O)C1	Menthane monoterpenoids	138.8416528
Pulegone|C09893	197.1183153	-1	[M+HCOO]-	NZGWDASTMWDZIW-MRVPVSSYSA-N	C10H16O	C[C@@H]1CCC(=C(C)C)C(=O)C1	Menthane monoterpenoids	140.6238166
Pyrethrin II|C09894	371.1863742	-1	[M-H]-	VJFUPGQZSXIULQ-XIGJTORUSA-N	C22H28O5	CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C\C=C	Pyrethrins	195.5469678
Pyrethrin II|C09894	393.1683742	-1	[M+Na-2H]-	VJFUPGQZSXIULQ-XIGJTORUSA-N	C22H28O5	CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C\C=C	Pyrethrins	196.1146662
Pyrethrin II|C09894	417.1918742	-1	[M+HCOO]-	VJFUPGQZSXIULQ-XIGJTORUSA-N	C22H28O5	CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C\C=C	Pyrethrins	196.8842283
Rotundifolone|C09896	165.0920798	-1	[M-H]-	AKASWINDKIEEBO-ZJUUUORDSA-N	C10H14O2	CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C	Oxepanes	139.6394078
Rotundifolone|C09896	187.0740798	-1	[M+Na-2H]-	AKASWINDKIEEBO-ZJUUUORDSA-N	C10H14O2	CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C	Oxepanes	140.5066179
Rotundifolone|C09896	211.0975798	-1	[M+HCOO]-	AKASWINDKIEEBO-ZJUUUORDSA-N	C10H14O2	CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C	Oxepanes	141.5380385
Selagine|C09897	241.1346133	-1	[M-H]-	APLHEOBEIBHCHW-SEQYCRGISA-N	C15H18N2O	C/C=C\1/[C@H]2CC(=C[C@@]1(C3=C(C2)NC(=O)C=C3)N)C	Quinolones and derivatives	163.1457019
Selagine|C09897	263.1166133	-1	[M+Na-2H]-	APLHEOBEIBHCHW-SEQYCRGISA-N	C15H18N2O	C/C=C\1/[C@H]2CC(=C[C@@]1(C3=C(C2)NC(=O)C=C3)N)C	Quinolones and derivatives	162.9842062
Selagine|C09897	287.1401133	-1	[M+HCOO]-	APLHEOBEIBHCHW-SEQYCRGISA-N	C15H18N2O	C/C=C\1/[C@H]2CC(=C[C@@]1(C3=C(C2)NC(=O)C=C3)N)C	Quinolones and derivatives	162.921663
alpha-Terpinene|C09898	135.1179006	-1	[M-H]-	YHQGMYUVUMAZJR-UHFFFAOYSA-N	C10H16	CC1=CC=C(CC1)C(C)C	Menthane monoterpenoids	133.7350522
alpha-Terpinene|C09898	157.0999006	-1	[M+Na-2H]-	YHQGMYUVUMAZJR-UHFFFAOYSA-N	C10H16	CC1=CC=C(CC1)C(C)C	Menthane monoterpenoids	135.5855427
alpha-Terpinene|C09898	181.1234006	-1	[M+HCOO]-	YHQGMYUVUMAZJR-UHFFFAOYSA-N	C10H16	CC1=CC=C(CC1)C(C)C	Menthane monoterpenoids	137.6829152
Serratanidine|C09899	294.1710585	-1	[M-H]-	YCOAYVRPLHVBDP-YSHXYTTRSA-N	C16H25NO4	C[C@]1(C[C@@H]([C@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)O)O	Azaspirodecane derivatives	176.7317459
Serratanidine|C09899	316.1530585	-1	[M+Na-2H]-	YCOAYVRPLHVBDP-YSHXYTTRSA-N	C16H25NO4	C[C@]1(C[C@@H]([C@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)O)O	Azaspirodecane derivatives	176.4230951
Serratanidine|C09899	340.1765585	-1	[M+HCOO]-	YCOAYVRPLHVBDP-YSHXYTTRSA-N	C16H25NO4	C[C@]1(C[C@@H]([C@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)O)O	Azaspirodecane derivatives	176.21616
gamma-Terpinene|C09900	135.1179006	-1	[M-H]-	YKFLAYDHMOASIY-UHFFFAOYSA-N	C10H16	CC1=CCC(=CC1)C(C)C	Branched unsaturated hydrocarbons	132.4329266
gamma-Terpinene|C09900	157.0999006	-1	[M+Na-2H]-	YKFLAYDHMOASIY-UHFFFAOYSA-N	C10H16	CC1=CCC(=CC1)C(C)C	Branched unsaturated hydrocarbons	134.2355905
gamma-Terpinene|C09900	181.1234006	-1	[M+HCOO]-	YKFLAYDHMOASIY-UHFFFAOYSA-N	C10H16	CC1=CCC(=CC1)C(C)C	Branched unsaturated hydrocarbons	136.2805548
Serratine|C09901	278.1761439	-1	[M-H]-	SWDKDXWGADMDSP-CHUNWDLHSA-N	C16H25NO3	C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O	Azaspirodecane derivatives	174.3705505
Serratine|C09901	300.1581439	-1	[M+Na-2H]-	SWDKDXWGADMDSP-CHUNWDLHSA-N	C16H25NO3	C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O	Azaspirodecane derivatives	174.1466079
Serratine|C09901	324.1816439	-1	[M+HCOO]-	SWDKDXWGADMDSP-CHUNWDLHSA-N	C16H25NO3	C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O	Azaspirodecane derivatives	174.0294094
(R)-(+)-alpha-Terpineol|C09902	153.1284653	-1	[M-H]-	WUOACPNHFRMFPN-VIFPVBQESA-N	C10H18O	CC1=CC[C@@H](CC1)C(C)(C)O	Menthane monoterpenoids	138.9439573
(R)-(+)-alpha-Terpineol|C09902	175.1104653	-1	[M+Na-2H]-	WUOACPNHFRMFPN-VIFPVBQESA-N	C10H18O	CC1=CC[C@@H](CC1)C(C)(C)O	Menthane monoterpenoids	140.6020988
(R)-(+)-alpha-Terpineol|C09902	199.1339653	-1	[M+HCOO]-	WUOACPNHFRMFPN-VIFPVBQESA-N	C10H18O	CC1=CC[C@@H](CC1)C(C)(C)O	Menthane monoterpenoids	142.4952604
Spirolucidine|C09903	482.3751782	-1	[M-H]-	DOAGKNAZGHOTJU-PALKDTOHSA-N	C30H49N3O2	C[C@@H]1C[C@H]2C[C@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)C(=O)CC[C@@H](N3)C[C@H]5C[C@@H](C[C@H]6[C@@H]5CCCN6C(=O)C)C	Azaspirodecane derivatives	216.1647905
Spirolucidine|C09903	504.3571782	-1	[M+Na-2H]-	DOAGKNAZGHOTJU-PALKDTOHSA-N	C30H49N3O2	C[C@@H]1C[C@H]2C[C@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)C(=O)CC[C@@H](N3)C[C@H]5C[C@@H](C[C@H]6[C@@H]5CCCN6C(=O)C)C	Azaspirodecane derivatives	218.4933918
Spirolucidine|C09903	528.3806782	-1	[M+HCOO]-	DOAGKNAZGHOTJU-PALKDTOHSA-N	C30H49N3O2	C[C@@H]1C[C@H]2C[C@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)C(=O)CC[C@@H](N3)C[C@H]5C[C@@H](C[C@H]6[C@@H]5CCCN6C(=O)C)C	Azaspirodecane derivatives	221.2074393
beta-Thujaplicin|C09904	163.0764297	-1	[M-H]-	FUWUEFKEXZQKKA-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC(=O)C(=CC=C1)O	Tropolones	134.9782903
beta-Thujaplicin|C09904	185.0584297	-1	[M+Na-2H]-	FUWUEFKEXZQKKA-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC(=O)C(=CC=C1)O	Tropolones	136.0848788
beta-Thujaplicin|C09904	209.0819297	-1	[M+HCOO]-	FUWUEFKEXZQKKA-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC(=O)C(=CC=C1)O	Tropolones	137.3712049
gamma-Thujaplicin|C09905	163.0764297	-1	[M-H]-	WKEWHSLZDDZONF-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C(=O)C=C1)O	Tropolones	134.9782903
gamma-Thujaplicin|C09905	185.0584297	-1	[M+Na-2H]-	WKEWHSLZDDZONF-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C(=O)C=C1)O	Tropolones	136.0848788
gamma-Thujaplicin|C09905	209.0819297	-1	[M+HCOO]-	WKEWHSLZDDZONF-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C(=O)C=C1)O	Tropolones	137.3712049
Thujone|C09906	151.1128153	-1	[M-H]-	USMNOWBWPHYOEA-MRTMQBJTSA-N	C10H16O	C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C	Bicyclic monoterpenoids	137.8937131
Thujone|C09906	173.0948153	-1	[M+Na-2H]-	USMNOWBWPHYOEA-MRTMQBJTSA-N	C10H16O	C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C	Bicyclic monoterpenoids	139.1019264
Thujone|C09906	197.1183153	-1	[M+HCOO]-	USMNOWBWPHYOEA-MRTMQBJTSA-N	C10H16O	C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C	Bicyclic monoterpenoids	140.500128
Acanthicifoline|C09907	191.0825777	-1	[M-H]-	JSJALGZAHYXCKU-UHFFFAOYSA-N	C10H12N2O2	CC1C2=CN=CC(=C2CC(=O)N1)OC	Naphthyridines	143.3399966
Acanthicifoline|C09907	213.0645777	-1	[M+Na-2H]-	JSJALGZAHYXCKU-UHFFFAOYSA-N	C10H12N2O2	CC1C2=CN=CC(=C2CC(=O)N1)OC	Naphthyridines	143.7658376
Acanthicifoline|C09907	237.0880777	-1	[M+HCOO]-	JSJALGZAHYXCKU-UHFFFAOYSA-N	C10H12N2O2	CC1C2=CN=CC(=C2CC(=O)N1)OC	Naphthyridines	144.3181245
Thymol|C09908	149.0971652	-1	[M-H]-	MGSRCZKZVOBKFT-UHFFFAOYSA-N	C10H14O	CC1=CC(=C(C=C1)C(C)C)O	Aromatic monoterpenoids	132.8853789
Thymol|C09908	171.0791652	-1	[M+Na-2H]-	MGSRCZKZVOBKFT-UHFFFAOYSA-N	C10H14O	CC1=CC(=C(C=C1)C(C)C)O	Aromatic monoterpenoids	134.2946566
Thymol|C09908	195.1026652	-1	[M+HCOO]-	MGSRCZKZVOBKFT-UHFFFAOYSA-N	C10H14O	CC1=CC(=C(C=C1)C(C)C)O	Aromatic monoterpenoids	135.9119509
Thymyl acetate|C09909	191.1077299	-1	[M-H]-	WFMIUXMJJBBOGJ-UHFFFAOYSA-N	C12H16O2	CC1=CC(=C(C=C1)C(C)C)OC(=O)C	Aromatic monoterpenoids	145.0896089
Thymyl acetate|C09909	213.0897299	-1	[M+Na-2H]-	WFMIUXMJJBBOGJ-UHFFFAOYSA-N	C12H16O2	CC1=CC(=C(C=C1)C(C)C)OC(=O)C	Aromatic monoterpenoids	145.8643853
Thymyl acetate|C09909	237.1132299	-1	[M+HCOO]-	WFMIUXMJJBBOGJ-UHFFFAOYSA-N	C12H16O2	CC1=CC(=C(C=C1)C(C)C)OC(=O)C	Aromatic monoterpenoids	146.8022721
Actinidine|C09910	146.0974995	-1	[M-H]-	ZHQQRIUYLMXDPP-ZETCQYMHSA-N	C10H13N	C[C@H]1CCC2=C(C=NC=C12)C	Methylpyridines	134.3660943
Actinidine|C09910	168.0794995	-1	[M+Na-2H]-	ZHQQRIUYLMXDPP-ZETCQYMHSA-N	C10H13N	C[C@H]1CCC2=C(C=NC=C12)C	Methylpyridines	135.4233739
Actinidine|C09910	192.1029995	-1	[M+HCOO]-	ZHQQRIUYLMXDPP-ZETCQYMHSA-N	C10H13N	C[C@H]1CCC2=C(C=NC=C12)C	Methylpyridines	136.6534679
Umbellulone|C09911	149.0971652	-1	[M-H]-	LTTVJAQLCIHAFV-WCBMZHEXSA-N	C10H14O	CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C	Bicyclic monoterpenoids	135.9132619
Umbellulone|C09911	171.0791652	-1	[M+Na-2H]-	LTTVJAQLCIHAFV-WCBMZHEXSA-N	C10H14O	CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C	Bicyclic monoterpenoids	137.0498515
Umbellulone|C09911	195.1026652	-1	[M+HCOO]-	LTTVJAQLCIHAFV-WCBMZHEXSA-N	C10H14O	CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C	Bicyclic monoterpenoids	138.3679264
Arenaine|C09912	206.1298623	-1	[M-H]-	JICZMZVYTMAXGX-KHSUWTBESA-N	C11H17N3O	C[C@H]1[C@@H]2CCC(N2C(=NC1=O)N)(C)C=C	Pyrimidones	151.436788
Arenaine|C09912	228.1118623	-1	[M+Na-2H]-	JICZMZVYTMAXGX-KHSUWTBESA-N	C11H17N3O	C[C@H]1[C@@H]2CCC(N2C(=NC1=O)N)(C)C=C	Pyrimidones	151.8729858
Arenaine|C09912	252.1353623	-1	[M+HCOO]-	JICZMZVYTMAXGX-KHSUWTBESA-N	C11H17N3O	C[C@H]1[C@@H]2CCC(N2C(=NC1=O)N)(C)C=C	Pyrimidones	152.4505297
Verbenone|C09913	149.0971652	-1	[M-H]-	DCSCXTJOXBUFGB-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C2CC1C2(C)C	Bicyclic monoterpenoids	134.1934148
Verbenone|C09913	171.0791652	-1	[M+Na-2H]-	DCSCXTJOXBUFGB-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C2CC1C2(C)C	Bicyclic monoterpenoids	135.3515298
Verbenone|C09913	195.1026652	-1	[M+HCOO]-	DCSCXTJOXBUFGB-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C2CC1C2(C)C	Bicyclic monoterpenoids	136.689346
Bakankoside|C09914	356.1350669	-1	[M-H]-	CYRRHDGXDUVPMO-ZASXJUAOSA-N	C16H23NO8	C=C[C@@H]1[C@@H]2CCNC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	181.6769222
Bakankoside|C09914	378.1170669	-1	[M+Na-2H]-	CYRRHDGXDUVPMO-ZASXJUAOSA-N	C16H23NO8	C=C[C@@H]1[C@@H]2CCNC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	181.4165013
Bakankoside|C09914	402.1405669	-1	[M+HCOO]-	CYRRHDGXDUVPMO-ZASXJUAOSA-N	C16H23NO8	C=C[C@@H]1[C@@H]2CCNC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	181.2673959
Boschniakine|C09915	160.0767641	-1	[M-H]-	OPRAONAUWNNOOV-SSDOTTSWSA-N	C10H11NO	C[C@@H]1CCC2=C1C=NC=C2C=O	Pyridine carboxaldehydes	136.8057584
Boschniakine|C09915	182.0587641	-1	[M+Na-2H]-	OPRAONAUWNNOOV-SSDOTTSWSA-N	C10H11NO	C[C@@H]1CCC2=C1C=NC=C2C=O	Pyridine carboxaldehydes	137.5464501
Boschniakine|C09915	206.0822641	-1	[M+HCOO]-	OPRAONAUWNNOOV-SSDOTTSWSA-N	C10H11NO	C[C@@H]1CCC2=C1C=NC=C2C=O	Pyridine carboxaldehydes	138.4339764
Acrovestone|C09916	553.2806686	-1	[M-H]-	KLFWXYAHGSXKAW-UHFFFAOYSA-N	C32H42O8	CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O	Diphenylmethanes	242.7993705
Acrovestone|C09916	575.2626686	-1	[M+Na-2H]-	KLFWXYAHGSXKAW-UHFFFAOYSA-N	C32H42O8	CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O	Diphenylmethanes	245.3175563
Acrovestone|C09916	599.2861686	-1	[M+HCOO]-	KLFWXYAHGSXKAW-UHFFFAOYSA-N	C32H42O8	CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O	Diphenylmethanes	248.2340165
Arnebinol|C09917	243.13903	-1	[M-H]-	BSXTWYDVYNXVHH-YKNDAMCPSA-N	C16H20O2	C/C/1=C\CC2=C(C=CC(=C2)OC/C(=C/CC1)/C)O	Alkyl aryl ethers	161.969498
Arnebinol|C09917	265.12103	-1	[M+Na-2H]-	BSXTWYDVYNXVHH-YKNDAMCPSA-N	C16H20O2	C/C/1=C\CC2=C(C=CC(=C2)OC/C(=C/CC1)/C)O	Alkyl aryl ethers	161.8698925
Arnebinol|C09917	289.14453	-1	[M+HCOO]-	BSXTWYDVYNXVHH-YKNDAMCPSA-N	C16H20O2	C/C/1=C\CC2=C(C=CC(=C2)OC/C(=C/CC1)/C)O	Alkyl aryl ethers	161.8846059
Aucuparin|C09918	229.0869944	-1	[M-H]-	KCKBEANTNJGRCV-UHFFFAOYSA-N	C14H14O3	COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2	Biphenyls and derivatives	153.7612063
Aucuparin|C09918	251.0689944	-1	[M+Na-2H]-	KCKBEANTNJGRCV-UHFFFAOYSA-N	C14H14O3	COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2	Biphenyls and derivatives	153.5702797
Aucuparin|C09918	275.0924944	-1	[M+HCOO]-	KCKBEANTNJGRCV-UHFFFAOYSA-N	C14H14O3	COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2	Biphenyls and derivatives	153.4677813
Bergenin|C09919	327.0721322	-1	[M-H]-	YWJXCIXBAKGUKZ-HJJNZUOJSA-N	C14H16O9	COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O	Gallic acid and derivatives	173.4250078
Bergenin|C09919	349.0541322	-1	[M+Na-2H]-	YWJXCIXBAKGUKZ-HJJNZUOJSA-N	C14H16O9	COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O	Gallic acid and derivatives	173.1523459
Bergenin|C09919	373.0776322	-1	[M+HCOO]-	YWJXCIXBAKGUKZ-HJJNZUOJSA-N	C14H16O9	COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O	Gallic acid and derivatives	172.9879439
Brazilin|C09920	285.0768237	-1	[M-H]-	UWHUTZOCTZJUKC-JKSUJKDBSA-N	C16H14O5	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O	1-benzopyrans	169.1080334
Brazilin|C09920	307.0588237	-1	[M+Na-2H]-	UWHUTZOCTZJUKC-JKSUJKDBSA-N	C16H14O5	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O	1-benzopyrans	168.3892794
Brazilin|C09920	331.0823237	-1	[M+HCOO]-	UWHUTZOCTZJUKC-JKSUJKDBSA-N	C16H14O5	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O	1-benzopyrans	167.7297449
3-Butylidene-7-hydroxyphthalide|C09921	203.0713443	-1	[M-H]-	XLFDJKJEYMKLJX-YFHOEESVSA-N	C12H12O3	CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1	Isobenzofuranones	148.0554271
3-Butylidene-7-hydroxyphthalide|C09921	225.0533443	-1	[M+Na-2H]-	XLFDJKJEYMKLJX-YFHOEESVSA-N	C12H12O3	CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1	Isobenzofuranones	148.2093888
3-Butylidene-7-hydroxyphthalide|C09921	249.0768443	-1	[M+HCOO]-	XLFDJKJEYMKLJX-YFHOEESVSA-N	C12H12O3	CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1	Isobenzofuranones	148.4778804
Cleomiscosin A|C09922	385.0928677	-1	[M-H]-	OCBGWPJNUZMLCA-NVXWUHKLSA-N	C20H18O8	COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O	Coumarinolignans	190.1575794
Cleomiscosin A|C09922	407.0748677	-1	[M+Na-2H]-	OCBGWPJNUZMLCA-NVXWUHKLSA-N	C20H18O8	COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O	Coumarinolignans	189.7289677
Cleomiscosin A|C09922	431.0983677	-1	[M+HCOO]-	OCBGWPJNUZMLCA-NVXWUHKLSA-N	C20H18O8	COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O	Coumarinolignans	189.4032086
Cyperine|C09923	259.0975591	-1	[M-H]-	KXXZLMLLYMPYJE-UHFFFAOYSA-N	C15H16O4	CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O	Diphenylethers	163.447127
Cyperine|C09923	281.0795591	-1	[M+Na-2H]-	KXXZLMLLYMPYJE-UHFFFAOYSA-N	C15H16O4	CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O	Diphenylethers	163.0477883
Cyperine|C09923	305.1030591	-1	[M+HCOO]-	KXXZLMLLYMPYJE-UHFFFAOYSA-N	C15H16O4	CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O	Diphenylethers	162.7207057
Daphneticin|C09924	385.0928677	-1	[M-H]-	QLFQDIADUIVNRF-CRAIPNDOSA-N	C20H18O8	COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO	Coumarinolignans	190.1924035
Daphneticin|C09924	407.0748677	-1	[M+Na-2H]-	QLFQDIADUIVNRF-CRAIPNDOSA-N	C20H18O8	COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO	Coumarinolignans	189.7376017
Daphneticin|C09924	431.0983677	-1	[M+HCOO]-	QLFQDIADUIVNRF-CRAIPNDOSA-N	C20H18O8	COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO	Coumarinolignans	189.3833414
5,6-Dehydrokawain|C09925	227.0713443	-1	[M-H]-	DKKJNZYHGRUXBS-BQYQJAHWSA-N	C14H12O3	COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2	Kavalactones	151.2273259
5,6-Dehydrokawain|C09925	249.0533443	-1	[M+Na-2H]-	DKKJNZYHGRUXBS-BQYQJAHWSA-N	C14H12O3	COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2	Kavalactones	150.8998049
5,6-Dehydrokawain|C09925	273.0768443	-1	[M+HCOO]-	DKKJNZYHGRUXBS-BQYQJAHWSA-N	C14H12O3	COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2	Kavalactones	150.6561562
Dihydromethysticin|C09926	275.0924737	-1	[M-H]-	RSIWXFIBHXYNFM-NSHDSACASA-N	C15H16O5	COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3	Kavalactones	168.6019322
Dihydromethysticin|C09926	297.0744737	-1	[M+Na-2H]-	RSIWXFIBHXYNFM-NSHDSACASA-N	C15H16O5	COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3	Kavalactones	168.4036902
Dihydromethysticin|C09926	321.0979737	-1	[M+HCOO]-	RSIWXFIBHXYNFM-NSHDSACASA-N	C15H16O5	COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3	Kavalactones	168.316703
Euglobal-Ia1|C09927	385.2020243	-1	[M-H]-	GCAXPYWXIWWHHT-OPNYMYKSSA-N	C23H30O5	CC(C)C[C@@H]1[C@H]2CC(C=C[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C	Xanthenes	198.7520791
Euglobal-Ia1|C09927	407.1840243	-1	[M+Na-2H]-	GCAXPYWXIWWHHT-OPNYMYKSSA-N	C23H30O5	CC(C)C[C@@H]1[C@H]2CC(C=C[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C	Xanthenes	199.3660332
Euglobal-Ia1|C09927	431.2075243	-1	[M+HCOO]-	GCAXPYWXIWWHHT-OPNYMYKSSA-N	C23H30O5	CC(C)C[C@@H]1[C@H]2CC(C=C[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C	Xanthenes	200.1879537
Flossonol|C09928	219.1026445	-1	[M-H]-	UCEGSXPHVOXHBN-KCJUWKMLSA-N	C13H16O3	C[C@@H]1C[C@@H](C2=CC(=C(C=C2C1=O)C)OC)O	Tetralins	154.2182177
Flossonol|C09928	241.0846445	-1	[M+Na-2H]-	UCEGSXPHVOXHBN-KCJUWKMLSA-N	C13H16O3	C[C@@H]1C[C@@H](C2=CC(=C(C=C2C1=O)C)OC)O	Tetralins	154.4317814
Flossonol|C09928	265.1081445	-1	[M+HCOO]-	UCEGSXPHVOXHBN-KCJUWKMLSA-N	C13H16O3	C[C@@H]1C[C@@H](C2=CC(=C(C=C2C1=O)C)OC)O	Tetralins	154.7676996
Garcinol|C09929	601.3534397	-1	[M-H]-	DTTONLKLWRTCAB-BZSUNBQASA-N	C38H50O6	CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C	NA	254.5272249
Garcinol|C09929	623.3354397	-1	[M+Na-2H]-	DTTONLKLWRTCAB-BZSUNBQASA-N	C38H50O6	CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C	NA	257.4576302
Garcinol|C09929	647.3589397	-1	[M+HCOO]-	DTTONLKLWRTCAB-BZSUNBQASA-N	C38H50O6	CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C	NA	260.8198902
Goniothalenol|C09930	231.066259	-1	[M-H]-	ZKIRVBNLJKGIEM-WKSBVSIWSA-N	C13H12O4	C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O	Furopyrans	155.322214
Goniothalenol|C09930	253.048259	-1	[M+Na-2H]-	ZKIRVBNLJKGIEM-WKSBVSIWSA-N	C13H12O4	C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O	Furopyrans	154.9845854
Goniothalenol|C09930	277.071759	-1	[M+HCOO]-	ZKIRVBNLJKGIEM-WKSBVSIWSA-N	C13H12O4	C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O	Furopyrans	154.7298595
Haematoxylin|C09931	301.0717383	-1	[M-H]-	WZUVPPKBWHMQCE-XJKSGUPXSA-N	C16H14O6	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O	1-benzopyrans	171.2649553
Haematoxylin|C09931	323.0537383	-1	[M+Na-2H]-	WZUVPPKBWHMQCE-XJKSGUPXSA-N	C16H14O6	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O	1-benzopyrans	170.5750654
Haematoxylin|C09931	347.0772383	-1	[M+HCOO]-	WZUVPPKBWHMQCE-XJKSGUPXSA-N	C16H14O6	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O	1-benzopyrans	169.9500355
Haemocorin|C09932	641.187556	-1	[M-H]-	FNZZYRONWCJZTM-CXWOCMNWSA-N	C32H34O14	COC1=C(C2=C3C(=C1)C=C(C(=O)C3=C(C=C2)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O	Phenylnaphthalenes	229.9641311
Haemocorin|C09932	663.169556	-1	[M+Na-2H]-	FNZZYRONWCJZTM-CXWOCMNWSA-N	C32H34O14	COC1=C(C2=C3C(=C1)C=C(C(=O)C3=C(C=C2)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O	Phenylnaphthalenes	232.5279281
Haemocorin|C09932	687.193056	-1	[M+HCOO]-	FNZZYRONWCJZTM-CXWOCMNWSA-N	C32H34O14	COC1=C(C2=C3C(=C1)C=C(C(=O)C3=C(C=C2)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O	Phenylnaphthalenes	235.4720015
Cantleyine|C09933	206.0822434	-1	[M-H]-	MJGLQDXKEOEIFB-LDWIPMOCSA-N	C11H13NO3	C[C@H]1[C@H](CC2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	147.8659778
Cantleyine|C09933	228.0642434	-1	[M+Na-2H]-	MJGLQDXKEOEIFB-LDWIPMOCSA-N	C11H13NO3	C[C@H]1[C@H](CC2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	148.1697089
Cantleyine|C09933	252.0877434	-1	[M+HCOO]-	MJGLQDXKEOEIFB-LDWIPMOCSA-N	C11H13NO3	C[C@H]1[C@H](CC2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	148.5944471
Cassinine|C09934	864.3083996	-1	[M-H]-	DSIMUNJDGBYLQE-NGZMAJMFSA-N	C44H51NO17	CC[C@@H]1CCC(=O)O[C@@H]2[C@H]([C@@]34[C@@H]([C@@H]([C@H]([C@H]([C@@]3([C@H]([C@H]2OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)C	Terpene lactones	253.3006824
Cassinine|C09934	886.2903996	-1	[M+Na-2H]-	DSIMUNJDGBYLQE-NGZMAJMFSA-N	C44H51NO17	CC[C@@H]1CCC(=O)O[C@@H]2[C@H]([C@@]34[C@@H]([C@@H]([C@H]([C@H]([C@@]3([C@H]([C@H]2OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)C	Terpene lactones	258.0637953
Cassinine|C09934	910.3138996	-1	[M+HCOO]-	DSIMUNJDGBYLQE-NGZMAJMFSA-N	C44H51NO17	CC[C@@H]1CCC(=O)O[C@@H]2[C@H]([C@@]34[C@@H]([C@@H]([C@H]([C@H]([C@@]3([C@H]([C@H]2OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)C	Terpene lactones	263.3354443
Catheduline E2|C09935	699.2559104	-1	[M-H]-	JNJVNIAUYUVQJX-VIUWVPTDSA-N	C38H40N2O11	C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C	Pentacarboxylic acids and derivatives	239.7221667
Catheduline E2|C09935	721.2379104	-1	[M+Na-2H]-	JNJVNIAUYUVQJX-VIUWVPTDSA-N	C38H40N2O11	C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C	Pentacarboxylic acids and derivatives	242.8118654
Catheduline E2|C09935	745.2614104	-1	[M+HCOO]-	JNJVNIAUYUVQJX-VIUWVPTDSA-N	C38H40N2O11	C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C	Pentacarboxylic acids and derivatives	246.3126321
Heritonin|C09936	257.1182946	-1	[M-H]-	CEVWVTGBJBHAMO-CLAHSXSESA-N	C16H18O3	C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)C3=CC(=C(C=C13)OC)C	Terpene lactones	167.4144532
Heritonin|C09936	279.1002946	-1	[M+Na-2H]-	CEVWVTGBJBHAMO-CLAHSXSESA-N	C16H18O3	C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)C3=CC(=C(C=C13)OC)C	Terpene lactones	167.1058918
Heritonin|C09936	303.1237946	-1	[M+HCOO]-	CEVWVTGBJBHAMO-CLAHSXSESA-N	C16H18O3	C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)C3=CC(=C(C=C13)OC)C	Terpene lactones	166.8850803
Celapanine|C09937	568.2187966	-1	[M-H]-	MHXMEJIEIHJTGN-GTTNOKDOSA-N	C30H35NO10	CC1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C	Agarofurans	223.8052994
Celapanine|C09937	590.2007966	-1	[M+Na-2H]-	MHXMEJIEIHJTGN-GTTNOKDOSA-N	C30H35NO10	CC1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C	Agarofurans	225.798913
Celapanine|C09937	614.2242966	-1	[M+HCOO]-	MHXMEJIEIHJTGN-GTTNOKDOSA-N	C30H35NO10	CC1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C	Agarofurans	228.1249877
(+)-8-Hydroxycalamenene|C09938	217.1597655	-1	[M-H]-	FDMKIGKOMRSCAW-NWDGAFQWSA-N	C15H22O	C[C@H]1CC[C@@H](C2=CC(=CC(=C12)O)C)C(C)C	Sesquiterpenoids	158.0786481
(+)-8-Hydroxycalamenene|C09938	239.1417655	-1	[M+Na-2H]-	FDMKIGKOMRSCAW-NWDGAFQWSA-N	C15H22O	C[C@H]1CC[C@@H](C2=CC(=CC(=C12)O)C)C(C)C	Sesquiterpenoids	158.3748502
(+)-8-Hydroxycalamenene|C09938	263.1652655	-1	[M+HCOO]-	FDMKIGKOMRSCAW-NWDGAFQWSA-N	C15H22O	C[C@H]1CC[C@@H](C2=CC(=CC(=C12)O)C)C(C)C	Sesquiterpenoids	158.8030909
Strobopinin|C09939	269.081909	-1	[M-H]-	INBPQAJYHSJVRY-ZDUSSCGKSA-N	C16H14O4	CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)O	Flavanones	165.4138122
Strobopinin|C09939	291.063909	-1	[M+Na-2H]-	INBPQAJYHSJVRY-ZDUSSCGKSA-N	C16H14O4	CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)O	Flavanones	164.8296751
Strobopinin|C09939	315.087409	-1	[M+HCOO]-	INBPQAJYHSJVRY-ZDUSSCGKSA-N	C16H14O4	CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)O	Flavanones	164.3181002
Chaksine|C09940	449.288154	-1	[M-H]-	CGGAHJGHSHWGLE-WJQMWINMSA-N	C22H38N6O4	C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CN=C(N2)N)C)[C@@H]3CN=C(N3)N	Macrolides and analogues	201.1655968
Chaksine|C09940	471.270154	-1	[M+Na-2H]-	CGGAHJGHSHWGLE-WJQMWINMSA-N	C22H38N6O4	C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CN=C(N2)N)C)[C@@H]3CN=C(N3)N	Macrolides and analogues	202.6652372
Chaksine|C09940	495.293654	-1	[M+HCOO]-	CGGAHJGHSHWGLE-WJQMWINMSA-N	C22H38N6O4	C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CN=C(N2)N)C)[C@@H]3CN=C(N3)N	Macrolides and analogues	204.4598663
Hypercalin B|C09941	517.2959248	-1	[M-H]-	XMVYTWVWYJLUHK-LHHMKPCHSA-N	C33H42O5	CC(=CCC1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)C[C@@H]3[C@H](CC[C@]3(C)O)C(=C)C)CC=C(C)C)C	NA	234.3889378
Hypercalin B|C09941	539.2779248	-1	[M+Na-2H]-	XMVYTWVWYJLUHK-LHHMKPCHSA-N	C33H42O5	CC(=CCC1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)C[C@@H]3[C@H](CC[C@]3(C)O)C(=C)C)CC=C(C)C)C	NA	236.2010879
Hypercalin B|C09941	563.3014248	-1	[M+HCOO]-	XMVYTWVWYJLUHK-LHHMKPCHSA-N	C33H42O5	CC(=CCC1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)C[C@@H]3[C@H](CC[C@]3(C)O)C(=C)C)CC=C(C)C)C	NA	238.3476706
Karwinaphthol B|C09942	287.1288593	-1	[M-H]-	DJBNDURQGGCIGN-VHSXEESVSA-N	C17H20O4	C[C@H]1CC2=C([C@H](O1)C)C(=C3C(=C2)C=C(C=C3OC)OC)O	Naphthopyrans	174.5929752
Karwinaphthol B|C09942	309.1108593	-1	[M+Na-2H]-	DJBNDURQGGCIGN-VHSXEESVSA-N	C17H20O4	C[C@H]1CC2=C([C@H](O1)C)C(=C3C(=C2)C=C(C=C3OC)OC)O	Naphthopyrans	174.4852244
Karwinaphthol B|C09942	333.1343593	-1	[M+HCOO]-	DJBNDURQGGCIGN-VHSXEESVSA-N	C17H20O4	C[C@H]1CC2=C([C@H](O1)C)C(=C3C(=C2)C=C(C=C3OC)OC)O	Naphthopyrans	174.4958669
Dendrobine|C09943	262.1812292	-1	[M-H]-	RYAHJFGVOCZDEI-UFFNCVEVSA-N	C16H25NO2	CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C	Indoles and derivatives	171.9107209
Dendrobine|C09943	284.1632292	-1	[M+Na-2H]-	RYAHJFGVOCZDEI-UFFNCVEVSA-N	C16H25NO2	CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C	Indoles and derivatives	171.857951
Dendrobine|C09943	308.1867292	-1	[M+HCOO]-	RYAHJFGVOCZDEI-UFFNCVEVSA-N	C16H25NO2	CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C	Indoles and derivatives	171.9217445
Karwinskione|C09944	527.2075036	-1	[M-H]-	XFQXBYAOHZIDSQ-UHFFFAOYSA-N	C32H32O7	CC1CC2=C(C=C3C(=CC(=CC3=C2C4=C(C5=C(C6=C(CC(CC6=O)(C)O)C=C5C=C4)O)O)OC)OC)C(O1)C	Arylnaphthalene lignans	229.3445977
Karwinskione|C09944	549.1895036	-1	[M+Na-2H]-	XFQXBYAOHZIDSQ-UHFFFAOYSA-N	C32H32O7	CC1CC2=C(C=C3C(=CC(=CC3=C2C4=C(C5=C(C6=C(CC(CC6=O)(C)O)C=C5C=C4)O)O)OC)OC)C(O1)C	Arylnaphthalene lignans	230.8532558
Karwinskione|C09944	573.2130036	-1	[M+HCOO]-	XFQXBYAOHZIDSQ-UHFFFAOYSA-N	C32H32O7	CC1CC2=C(C=C3C(=CC(=CC3=C2C4=C(C5=C(C6=C(CC(CC6=O)(C)O)C=C5C=C4)O)O)OC)OC)C(O1)C	Arylnaphthalene lignans	232.666947
Deoxynupharidine|C09945	232.1706645	-1	[M-H]-	VACYOTYBTLYIEB-NEBZKDRISA-N	C15H23NO	C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C	Quinolizines	166.8254497
Deoxynupharidine|C09945	254.1526645	-1	[M+Na-2H]-	VACYOTYBTLYIEB-NEBZKDRISA-N	C15H23NO	C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C	Quinolizines	166.990801
Deoxynupharidine|C09945	278.1761645	-1	[M+HCOO]-	VACYOTYBTLYIEB-NEBZKDRISA-N	C15H23NO	C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C	Quinolizines	167.2938851
Enicoflavine|C09946	210.077158	-1	[M-H]-	GBJQPSBGSKNYHV-YVMONPNESA-N	C10H13NO4	C=CC(C=O)C\1(CCOC(=O)/C1=C/N)O	Delta valerolactones	143.6772191
Enicoflavine|C09946	232.059158	-1	[M+Na-2H]-	GBJQPSBGSKNYHV-YVMONPNESA-N	C10H13NO4	C=CC(C=O)C\1(CCOC(=O)/C1=C/N)O	Delta valerolactones	144.1546382
Enicoflavine|C09946	256.082658	-1	[M+HCOO]-	GBJQPSBGSKNYHV-YVMONPNESA-N	C10H13NO4	C=CC(C=O)C\1(CCOC(=O)/C1=C/N)O	Delta valerolactones	144.7656027
Kawain|C09947	229.0869944	-1	[M-H]-	XEAQIWGXBXCYFX-GUOLPTJISA-N	C14H14O3	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2	Kavalactones	155.5809542
Kawain|C09947	251.0689944	-1	[M+Na-2H]-	XEAQIWGXBXCYFX-GUOLPTJISA-N	C14H14O3	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2	Kavalactones	155.5516265
Kawain|C09947	275.0924944	-1	[M+HCOO]-	XEAQIWGXBXCYFX-GUOLPTJISA-N	C14H14O3	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2	Kavalactones	155.6355671
Kolanone|C09948	501.3010102	-1	[M-H]-	CXUWMKJZOJXGIU-VFJUAXEESA-N	C33H42O4	CC(=CCC/C(=C/C[C@@]1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)CC=C(C)C)CC=C(C)C)/C)C	NA	227.5819356
Kolanone|C09948	523.2830102	-1	[M+Na-2H]-	CXUWMKJZOJXGIU-VFJUAXEESA-N	C33H42O4	CC(=CCC/C(=C/C[C@@]1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)CC=C(C)C)CC=C(C)C)/C)C	NA	229.1884731
Kolanone|C09948	547.3065102	-1	[M+HCOO]-	CXUWMKJZOJXGIU-VFJUAXEESA-N	C33H42O4	CC(=CCC/C(=C/C[C@@]1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)CC=C(C)C)CC=C(C)C)/C)C	NA	231.1212546
Fabianine|C09949	218.1550145	-1	[M-H]-	ZKWQRKACMGTYMH-JOYOIKCWSA-N	C14H21NO	C[C@H]1CC[C@H](C2=C1C=CC(=N2)C)C(C)(C)O	Hydroquinolines	158.5810313
Fabianine|C09949	240.1370145	-1	[M+Na-2H]-	ZKWQRKACMGTYMH-JOYOIKCWSA-N	C14H21NO	C[C@H]1CC[C@H](C2=C1C=CC(=N2)C)C(C)(C)O	Hydroquinolines	159.0192625
Fabianine|C09949	264.1605145	-1	[M+HCOO]-	ZKWQRKACMGTYMH-JOYOIKCWSA-N	C14H21NO	C[C@H]1CC[C@H](C2=C1C=CC(=N2)C)C(C)(C)O	Hydroquinolines	159.6069348
Lapachenole|C09950	239.1077299	-1	[M-H]-	BFGQXXNDFKWDMA-UHFFFAOYSA-N	C16H16O2	CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2)OC)C	Naphthopyrans	160.9134851
Lapachenole|C09950	261.0897299	-1	[M+Na-2H]-	BFGQXXNDFKWDMA-UHFFFAOYSA-N	C16H16O2	CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2)OC)C	Naphthopyrans	160.4230074
Lapachenole|C09950	285.1132299	-1	[M+HCOO]-	BFGQXXNDFKWDMA-UHFFFAOYSA-N	C16H16O2	CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2)OC)C	Naphthopyrans	160.0041973
Maclurin|C09951	261.0404381	-1	[M-H]-	XNWPXDGRBWJIES-UHFFFAOYSA-N	C13H10O6	C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O	Benzophenones	156.4004485
Maclurin|C09951	283.0224381	-1	[M+Na-2H]-	XNWPXDGRBWJIES-UHFFFAOYSA-N	C13H10O6	C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O	Benzophenones	156.0198182
Maclurin|C09951	307.0459381	-1	[M+HCOO]-	XNWPXDGRBWJIES-UHFFFAOYSA-N	C13H10O6	C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O	Benzophenones	155.7187929
Methysticin|C09952	273.0768237	-1	[M-H]-	GTEXBOVBADJOQH-FWEMWIAWSA-N	C15H14O5	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3	Kavalactones	166.5026639
Methysticin|C09952	295.0588237	-1	[M+Na-2H]-	GTEXBOVBADJOQH-FWEMWIAWSA-N	C15H14O5	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3	Kavalactones	166.1471811
Methysticin|C09952	319.0823237	-1	[M+HCOO]-	GTEXBOVBADJOQH-FWEMWIAWSA-N	C15H14O5	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3	Kavalactones	165.8869109
Monocerin|C09953	307.1186885	-1	[M-H]-	VAYQNUBOZLPGDH-OLXJLDBKSA-N	C16H20O6	CCC[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC	2-benzopyrans	177.4577154
Monocerin|C09953	329.1006885	-1	[M+Na-2H]-	VAYQNUBOZLPGDH-OLXJLDBKSA-N	C16H20O6	CCC[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC	2-benzopyrans	177.5371262
Monocerin|C09953	353.1241885	-1	[M+HCOO]-	VAYQNUBOZLPGDH-OLXJLDBKSA-N	C16H20O6	CCC[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC	2-benzopyrans	177.7617969
Nepodin|C09954	215.0713443	-1	[M-H]-	DMLHPCALHMPJHS-UHFFFAOYSA-N	C13H12O3	CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)C	Naphthols and derivatives	149.0704989
Nepodin|C09954	237.0533443	-1	[M+Na-2H]-	DMLHPCALHMPJHS-UHFFFAOYSA-N	C13H12O3	CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)C	Naphthols and derivatives	149.008184
Nepodin|C09954	261.0768443	-1	[M+HCOO]-	DMLHPCALHMPJHS-UHFFFAOYSA-N	C13H12O3	CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)C	Naphthols and derivatives	149.0400615
Ochratoxin A|C09955	402.0749651	-1	[M-H]-	RWQKHEORZBHNRI-BMIGLBTASA-N	C20H18ClNO6	C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl	Ochratoxins and related substances	190.7219817
Ochratoxin A|C09955	424.0569651	-1	[M+Na-2H]-	RWQKHEORZBHNRI-BMIGLBTASA-N	C20H18ClNO6	C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl	Ochratoxins and related substances	190.7528963
Ochratoxin A|C09955	448.0804651	-1	[M+HCOO]-	RWQKHEORZBHNRI-BMIGLBTASA-N	C20H18ClNO6	C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl	Ochratoxins and related substances	190.932652
Ohioensin-A|C09956	371.0924737	-1	[M-H]-	DBGJQYIYUBGFLT-GQIHDASDSA-N	C23H16O5	C1[C@H]2[C@@H]3[C@H](C4=C(C=CC(=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26	Isoflavans	191.6934913
Ohioensin-A|C09956	393.0744737	-1	[M+Na-2H]-	DBGJQYIYUBGFLT-GQIHDASDSA-N	C23H16O5	C1[C@H]2[C@@H]3[C@H](C4=C(C=CC(=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26	Isoflavans	190.6614952
Ohioensin-A|C09956	417.0979737	-1	[M+HCOO]-	DBGJQYIYUBGFLT-GQIHDASDSA-N	C23H16O5	C1[C@H]2[C@@H]3[C@H](C4=C(C=CC(=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26	Isoflavans	189.683049
Gentianadine|C09957	148.0403785	-1	[M-H]-	SIIDHCZFMSEKDS-UHFFFAOYSA-N	C8H7NO2	C1COC(=O)C2=C1C=CN=C2	Pyranopyridines	128.6123832
Gentianadine|C09957	170.0223785	-1	[M+Na-2H]-	SIIDHCZFMSEKDS-UHFFFAOYSA-N	C8H7NO2	C1COC(=O)C2=C1C=CN=C2	Pyranopyridines	129.5034404
Gentianadine|C09957	194.0458785	-1	[M+HCOO]-	SIIDHCZFMSEKDS-UHFFFAOYSA-N	C8H7NO2	C1COC(=O)C2=C1C=CN=C2	Pyranopyridines	130.54392
Orthosporin|C09958	235.0611736	-1	[M-H]-	XXDAFMSOQNYLBY-LURJTMIESA-N	C12H12O5	C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O	Isocoumarins and derivatives	152.619218
Orthosporin|C09958	257.0431736	-1	[M+Na-2H]-	XXDAFMSOQNYLBY-LURJTMIESA-N	C12H12O5	C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O	Isocoumarins and derivatives	152.5515457
Orthosporin|C09958	281.0666736	-1	[M+HCOO]-	XXDAFMSOQNYLBY-LURJTMIESA-N	C12H12O5	C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O	Isocoumarins and derivatives	152.5851086
Paeoniflorin|C09959	479.1558619	-1	[M-H]-	YKRGDOXKVOZESV-WRJNSLSBSA-N	C23H28O11	C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O	Terpene glycosides	201.4332109
Paeoniflorin|C09959	501.1378619	-1	[M+Na-2H]-	YKRGDOXKVOZESV-WRJNSLSBSA-N	C23H28O11	C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O	Terpene glycosides	201.915521
Paeoniflorin|C09959	525.1613619	-1	[M+HCOO]-	YKRGDOXKVOZESV-WRJNSLSBSA-N	C23H28O11	C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O	Terpene glycosides	202.5940763
Gentianaine|C09960	140.0352931	-1	[M-H]-	JCVFDMOXFXJTSJ-ONEGZZNKSA-N	C6H7NO3	C1COC(=O)/C(=C/N)/C1=O	Delta valerolactones	124.2297142
Gentianaine|C09960	162.0172931	-1	[M+Na-2H]-	JCVFDMOXFXJTSJ-ONEGZZNKSA-N	C6H7NO3	C1COC(=O)/C(=C/N)/C1=O	Delta valerolactones	125.8644881
Gentianaine|C09960	186.0407931	-1	[M+HCOO]-	JCVFDMOXFXJTSJ-ONEGZZNKSA-N	C6H7NO3	C1COC(=O)/C(=C/N)/C1=O	Delta valerolactones	127.7113611
Gentianamine|C09961	204.0665933	-1	[M-H]-	PGWRAJMYNMYBFM-UHFFFAOYSA-N	C11H11NO3	C=CC1=C2C(COC(=O)C2=CN=C1)CO	Pyranopyridines	144.4938958
Gentianamine|C09961	226.0485933	-1	[M+Na-2H]-	PGWRAJMYNMYBFM-UHFFFAOYSA-N	C11H11NO3	C=CC1=C2C(COC(=O)C2=CN=C1)CO	Pyranopyridines	144.6599725
Gentianamine|C09961	250.0720933	-1	[M+HCOO]-	PGWRAJMYNMYBFM-UHFFFAOYSA-N	C11H11NO3	C=CC1=C2C(COC(=O)C2=CN=C1)CO	Pyranopyridines	144.9307978
Gentioflavine|C09962	192.0665933	-1	[M-H]-	GLNRAZLQBMAROT-UHFFFAOYSA-N	C10H11NO3	CC1C(=C2CCOC(=O)C2=CN1)C=O	Delta valerolactones	142.202394
Gentioflavine|C09962	214.0485933	-1	[M+Na-2H]-	GLNRAZLQBMAROT-UHFFFAOYSA-N	C10H11NO3	CC1C(=C2CCOC(=O)C2=CN1)C=O	Delta valerolactones	142.54295
Gentioflavine|C09962	238.0720933	-1	[M+HCOO]-	GLNRAZLQBMAROT-UHFFFAOYSA-N	C10H11NO3	CC1C(=C2CCOC(=O)C2=CN1)C=O	Delta valerolactones	143.00108
Polygonolide|C09963	219.066259	-1	[M-H]-	ISJYICQTJIFNAX-UHFFFAOYSA-N	C12H12O4	CC1=C(OC(=O)C2=C(C=C(C=C12)OC)O)C	Isocoumarins and derivatives	149.1361918
Polygonolide|C09963	241.048259	-1	[M+Na-2H]-	ISJYICQTJIFNAX-UHFFFAOYSA-N	C12H12O4	CC1=C(OC(=O)C2=C(C=C(C=C12)OC)O)C	Isocoumarins and derivatives	149.0887374
Polygonolide|C09963	265.071759	-1	[M+HCOO]-	ISJYICQTJIFNAX-UHFFFAOYSA-N	C12H12O4	CC1=C(OC(=O)C2=C(C=C(C=C12)OC)O)C	Isocoumarins and derivatives	149.1348327
Purpurogallin|C09964	219.0298734	-1	[M-H]-	WDGFFVCWBZVLCE-UHFFFAOYSA-N	C11H8O5	C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O	Tropolones	144.4933893
Purpurogallin|C09964	241.0118734	-1	[M+Na-2H]-	WDGFFVCWBZVLCE-UHFFFAOYSA-N	C11H8O5	C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O	Tropolones	144.3206711
Purpurogallin|C09964	265.0353734	-1	[M+HCOO]-	WDGFFVCWBZVLCE-UHFFFAOYSA-N	C11H8O5	C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O	Tropolones	144.2235261
Rhododendrin|C09965	327.1449033	-1	[M-H]-	KLLYDTMVSVIJEH-YYMOATHLSA-N	C16H24O7	C[C@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	177.3190453
Rhododendrin|C09965	349.1269033	-1	[M+Na-2H]-	KLLYDTMVSVIJEH-YYMOATHLSA-N	C16H24O7	C[C@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	177.6524865
Rhododendrin|C09965	373.1504033	-1	[M+HCOO]-	KLLYDTMVSVIJEH-YYMOATHLSA-N	C16H24O7	C[C@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Fatty acyl glycosides of mono- and disaccharides	178.1536355
Robustadial A|C09966	385.2020243	-1	[M-H]-	SULUCYRQUAHFJK-MJDLOBTFSA-N	C23H30O5	CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O	Bicyclic monoterpenoids	198.6113332
Robustadial A|C09966	407.1840243	-1	[M+Na-2H]-	SULUCYRQUAHFJK-MJDLOBTFSA-N	C23H30O5	CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O	Bicyclic monoterpenoids	199.0488566
Robustadial A|C09966	431.2075243	-1	[M+HCOO]-	SULUCYRQUAHFJK-MJDLOBTFSA-N	C23H30O5	CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O	Bicyclic monoterpenoids	199.678838
Taxifolin 3-O-acetate|C09967	345.0615675	-1	[M-H]-	NPWRSXJQDKRXOR-SJORKVTESA-N	C17H14O8	CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	Flavanonols	178.8905395
Taxifolin 3-O-acetate|C09967	367.0435675	-1	[M+Na-2H]-	NPWRSXJQDKRXOR-SJORKVTESA-N	C17H14O8	CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	Flavanonols	178.5006516
Taxifolin 3-O-acetate|C09967	391.0670675	-1	[M+HCOO]-	NPWRSXJQDKRXOR-SJORKVTESA-N	C17H14O8	CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	Flavanonols	178.2149304
Robustaol A|C09968	473.1816828	-1	[M-H]-	VQIUVVRPDIFIPV-UHFFFAOYSA-N	C25H30O9	CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O	Diphenylmethanes	218.0162668
Robustaol A|C09968	495.1636828	-1	[M+Na-2H]-	VQIUVVRPDIFIPV-UHFFFAOYSA-N	C25H30O9	CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O	Diphenylmethanes	219.4292571
Robustaol A|C09968	519.1871828	-1	[M+HCOO]-	VQIUVVRPDIFIPV-UHFFFAOYSA-N	C25H30O9	CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O	Diphenylmethanes	221.1373489
Sarothralin|C09969	533.2180683	-1	[M-H]-	CTSAWQOSUXMFIZ-UHFFFAOYSA-N	C31H34O8	CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C=C(C(=C2O)C(=O)C3=CC=CC=C3)OCC=C(C)C)O)O	NA	231.6853304
Sarothralin|C09969	555.2000683	-1	[M+Na-2H]-	CTSAWQOSUXMFIZ-UHFFFAOYSA-N	C31H34O8	CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C=C(C(=C2O)C(=O)C3=CC=CC=C3)OCC=C(C)C)O)O	NA	233.5268168
Sarothralin|C09969	579.2235683	-1	[M+HCOO]-	CTSAWQOSUXMFIZ-UHFFFAOYSA-N	C31H34O8	CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C=C(C(=C2O)C(=O)C3=CC=CC=C3)OCC=C(C)C)O)O	NA	235.7068122
Tephrowatsin A|C09970	353.1758095	-1	[M-H]-	ADIMMCHZVYYGPW-MSOLQXFVSA-N	C22H26O4	CC(=CCC1=C(C=C(C2=C1O[C@@H](C[C@H]2O)C3=CC=CC=C3)OC)OC)C	8-prenylated flavans	193.5334448
Tephrowatsin A|C09970	375.1578095	-1	[M+Na-2H]-	ADIMMCHZVYYGPW-MSOLQXFVSA-N	C22H26O4	CC(=CCC1=C(C=C(C2=C1O[C@@H](C[C@H]2O)C3=CC=CC=C3)OC)OC)C	8-prenylated flavans	193.6917677
Tephrowatsin A|C09970	399.1813095	-1	[M+HCOO]-	ADIMMCHZVYYGPW-MSOLQXFVSA-N	C22H26O4	CC(=CCC1=C(C=C(C2=C1O[C@@H](C[C@H]2O)C3=CC=CC=C3)OC)OC)C	8-prenylated flavans	194.0211822
Stypandrol|C09971	429.1343386	-1	[M-H]-	GCLHKQZTLUKUTE-UHFFFAOYSA-N	C26H22O6	CC1=C(C(=C2C(=C1)C=CC(=C2O)C3=C(C4=C(C(=C(C=C4C=C3)C)C(=O)C)O)O)O)C(=O)C	Naphthols and derivatives	205.8597457
Stypandrol|C09971	451.1163386	-1	[M+Na-2H]-	GCLHKQZTLUKUTE-UHFFFAOYSA-N	C26H22O6	CC1=C(C(=C2C(=C1)C=CC(=C2O)C3=C(C4=C(C(=C(C=C4C=C3)C)C(=O)C)O)O)O)C(=O)C	Naphthols and derivatives	206.0024841
Stypandrol|C09971	475.1398386	-1	[M+HCOO]-	GCLHKQZTLUKUTE-UHFFFAOYSA-N	C26H22O6	CC1=C(C(=C2C(=C1)C=CC(=C2O)C3=C(C4=C(C(=C(C=C4C=C3)C)C(=O)C)O)O)O)C(=O)C	Naphthols and derivatives	206.3241587
Theasinensin A|C09972	913.146873	-1	[M-H]-	YUULFXAQUWEYNP-GXAWFILRSA-N	C44H34O22	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	Complex tannins	287.7246041
Theasinensin A|C09972	935.128873	-1	[M+Na-2H]-	YUULFXAQUWEYNP-GXAWFILRSA-N	C44H34O22	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	Complex tannins	292.3974216
Theasinensin A|C09972	959.152373	-1	[M+HCOO]-	YUULFXAQUWEYNP-GXAWFILRSA-N	C44H34O22	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	Complex tannins	297.5797753
Tremulacin|C09973	527.1558619	-1	[M-H]-	RCKCYCDBDYUIGM-LFMHJWGUSA-N	C27H28O11	C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O	Phenolic glycosides	208.7055436
Tremulacin|C09973	549.1378619	-1	[M+Na-2H]-	RCKCYCDBDYUIGM-LFMHJWGUSA-N	C27H28O11	C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O	Phenolic glycosides	209.8960736
Tremulacin|C09973	573.1613619	-1	[M+HCOO]-	RCKCYCDBDYUIGM-LFMHJWGUSA-N	C27H28O11	C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O	Phenolic glycosides	211.3467025
2,4,8-Trihydroxy-1-tetralone|C09974	193.0506089	-1	[M-H]-	FHAMKLIXDLEUPK-UHFFFAOYSA-N	C10H10O4	C1C(C2=C(C(=CC=C2)O)C(=O)C1O)O	Tetralins	140.2379312
2,4,8-Trihydroxy-1-tetralone|C09974	215.0326089	-1	[M+Na-2H]-	FHAMKLIXDLEUPK-UHFFFAOYSA-N	C10H10O4	C1C(C2=C(C(=CC=C2)O)C(=O)C1O)O	Tetralins	140.5115707
2,4,8-Trihydroxy-1-tetralone|C09974	239.0561089	-1	[M+HCOO]-	FHAMKLIXDLEUPK-UHFFFAOYSA-N	C10H10O4	C1C(C2=C(C(=CC=C2)O)C(=O)C1O)O	Tetralins	140.8952578
2',4',6'-Trihydroxy-3'-formyldihydrochalcone|C09975	285.0768237	-1	[M-H]-	SDPWTOSPDBDEBQ-UHFFFAOYSA-N	C16H14O5	C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O	2'-Hydroxy-dihydrochalcones	166.8252413
2',4',6'-Trihydroxy-3'-formyldihydrochalcone|C09975	307.0588237	-1	[M+Na-2H]-	SDPWTOSPDBDEBQ-UHFFFAOYSA-N	C16H14O5	C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O	2'-Hydroxy-dihydrochalcones	166.5305989
2',4',6'-Trihydroxy-3'-formyldihydrochalcone|C09975	331.0823237	-1	[M+HCOO]-	SDPWTOSPDBDEBQ-UHFFFAOYSA-N	C16H14O5	C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O	2'-Hydroxy-dihydrochalcones	166.3383928
Uncinatone|C09976	325.1445094	-1	[M-H]-	IQGPVLVWUUPQMQ-FVINQWEUSA-N	C20H22O4	C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O	Phenanthrenes and derivatives	187.5296224
Uncinatone|C09976	347.1265094	-1	[M+Na-2H]-	IQGPVLVWUUPQMQ-FVINQWEUSA-N	C20H22O4	C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O	Phenanthrenes and derivatives	187.3820605
Uncinatone|C09976	371.1500094	-1	[M+HCOO]-	IQGPVLVWUUPQMQ-FVINQWEUSA-N	C20H22O4	C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O	Phenanthrenes and derivatives	187.3662418
Vismione D|C09977	409.2020243	-1	[M-H]-	KZPCPZBBGCTGCN-LZYBPNLTSA-N	C25H30O5	CC(=CCC/C(=C/COC1=CC2=CC3=C(C(=O)CC(C3)(C)O)C(=C2C(=C1)O)O)/C)C	Anthracenes	204.213534
Vismione D|C09977	431.1840243	-1	[M+Na-2H]-	KZPCPZBBGCTGCN-LZYBPNLTSA-N	C25H30O5	CC(=CCC/C(=C/COC1=CC2=CC3=C(C(=O)CC(C3)(C)O)C(=C2C(=C1)O)O)/C)C	Anthracenes	204.5759722
Vismione D|C09977	455.2075243	-1	[M+HCOO]-	KZPCPZBBGCTGCN-LZYBPNLTSA-N	C25H30O5	CC(=CCC/C(=C/COC1=CC2=CC3=C(C(=O)CC(C3)(C)O)C(=C2C(=C1)O)O)/C)C	Anthracenes	205.1302194
Uvaretin|C09978	377.139424	-1	[M-H]-	LQHGGFQNRNEFIG-UHFFFAOYSA-N	C23H22O5	COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O	Linear diarylheptanoids	192.0324637
Uvaretin|C09978	399.121424	-1	[M+Na-2H]-	LQHGGFQNRNEFIG-UHFFFAOYSA-N	C23H22O5	COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O	Linear diarylheptanoids	191.9655877
Uvaretin|C09978	423.144924	-1	[M+HCOO]-	LQHGGFQNRNEFIG-UHFFFAOYSA-N	C23H22O5	COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O	Linear diarylheptanoids	192.0555239
Xanthochymol|C09979	601.3534397	-1	[M-H]-	TZZQZCIACNYHBG-NDVZVQCQSA-N	C38H50O6	CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CCC(=C)C)C(=C)C)C	NA	253.8833324
Xanthochymol|C09979	623.3354397	-1	[M+Na-2H]-	TZZQZCIACNYHBG-NDVZVQCQSA-N	C38H50O6	CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CCC(=C)C)C(=C)C)C	NA	256.8308035
Xanthochymol|C09979	647.3589397	-1	[M+HCOO]-	TZZQZCIACNYHBG-NDVZVQCQSA-N	C38H50O6	CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CCC(=C)C)C(=C)C)C	NA	260.211302
Yangonin|C09980	257.081909	-1	[M-H]-	XLHIYUYCSMZCCC-VMPITWQZSA-N	C15H14O4	COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC	Kavalactones	160.96947
Yangonin|C09980	279.063909	-1	[M+Na-2H]-	XLHIYUYCSMZCCC-VMPITWQZSA-N	C15H14O4	COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC	Kavalactones	160.6970932
Yangonin|C09980	303.087409	-1	[M+HCOO]-	XLHIYUYCSMZCCC-VMPITWQZSA-N	C15H14O4	COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC	Kavalactones	160.5247055
Zearalenone|C09981	317.139424	-1	[M-H]-	MBMQEIFVQACCCH-QBODLPLBSA-N	C18H22O5	C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	182.635361
Zearalenone|C09981	339.121424	-1	[M+Na-2H]-	MBMQEIFVQACCCH-QBODLPLBSA-N	C18H22O5	C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	182.994624
Zearalenone|C09981	363.144924	-1	[M+HCOO]-	MBMQEIFVQACCCH-QBODLPLBSA-N	C18H22O5	C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	183.5338515
Acerosin|C09982	359.0772176	-1	[M-H]-	BTMNGQCCCWTUQH-UHFFFAOYSA-N	C18H16O8	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC)O	8-O-methylated flavonoids	184.4120346
Acerosin|C09982	381.0592176	-1	[M+Na-2H]-	BTMNGQCCCWTUQH-UHFFFAOYSA-N	C18H16O8	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC)O	8-O-methylated flavonoids	184.1771385
Acerosin|C09982	405.0827176	-1	[M+HCOO]-	BTMNGQCCCWTUQH-UHFFFAOYSA-N	C18H16O8	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC)O	8-O-methylated flavonoids	184.0675507
Zinnolide|C09983	277.1081238	-1	[M-H]-	CYYPEFYKFZTPFE-UHFFFAOYSA-N	C15H18O5	CC1=C(C=C2C(=C1OC)C(OC2=O)O)OCC=C(C)C	Benzofuranones	168.8011948
Zinnolide|C09983	299.0901238	-1	[M+Na-2H]-	CYYPEFYKFZTPFE-UHFFFAOYSA-N	C15H18O5	CC1=C(C=C2C(=C1OC)C(OC2=O)O)OCC=C(C)C	Benzofuranones	168.697188
Zinnolide|C09983	323.1136238	-1	[M+HCOO]-	CYYPEFYKFZTPFE-UHFFFAOYSA-N	C15H18O5	CC1=C(C=C2C(=C1OC)C(OC2=O)O)OCC=C(C)C	Benzofuranones	168.7005798
N-(p-Hydroxyphenethyl)actinidine|C09984	267.1628395	-1	[M-H]-	CKHCFVWFFIHGMT-ZDUSSCGKSA-O	C18H22NO	C[C@H]1CCC2=C(C=[N+](C=C12)CCC3=CC=C(C=C3)O)C	1-hydroxy-2-unsubstituted benzenoids	171.3032369
N-(p-Hydroxyphenethyl)actinidine|C09984	289.1448395	-1	[M+Na-2H]-	CKHCFVWFFIHGMT-ZDUSSCGKSA-O	C18H22NO	C[C@H]1CCC2=C(C=[N+](C=C12)CCC3=CC=C(C=C3)O)C	1-hydroxy-2-unsubstituted benzenoids	171.2625754
N-(p-Hydroxyphenethyl)actinidine|C09984	313.1683395	-1	[M+HCOO]-	CKHCFVWFFIHGMT-ZDUSSCGKSA-O	C18H22NO	C[C@H]1CCC2=C(C=[N+](C=C12)CCC3=CC=C(C=C3)O)C	1-hydroxy-2-unsubstituted benzenoids	171.3402853
Jasminine|C09985	219.0774923	-1	[M-H]-	KSMITTDZTTZFML-LURJTMIESA-N	C11H12N2O3	C[C@H]1C2=C(CC(=O)N1)C(=CN=C2)C(=O)OC	Naphthyridine carboxylic acids and derivatives	150.0796606
Jasminine|C09985	241.0594923	-1	[M+Na-2H]-	KSMITTDZTTZFML-LURJTMIESA-N	C11H12N2O3	C[C@H]1C2=C(CC(=O)N1)C(=CN=C2)C(=O)OC	Naphthyridine carboxylic acids and derivatives	150.2088497
Jasminine|C09985	265.0829923	-1	[M+HCOO]-	KSMITTDZTTZFML-LURJTMIESA-N	C11H12N2O3	C[C@H]1C2=C(CC(=O)N1)C(=CN=C2)C(=O)OC	Naphthyridine carboxylic acids and derivatives	150.4456738
Rhexifoline|C09986	206.0822434	-1	[M-H]-	SEQJFRYHSZPDOC-HZGVNTEJSA-N	C11H13NO3	C[C@@H]1C[C@H](C2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	147.8796862
Rhexifoline|C09986	228.0642434	-1	[M+Na-2H]-	SEQJFRYHSZPDOC-HZGVNTEJSA-N	C11H13NO3	C[C@@H]1C[C@H](C2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	148.1821663
Rhexifoline|C09986	252.0877434	-1	[M+HCOO]-	SEQJFRYHSZPDOC-HZGVNTEJSA-N	C11H13NO3	C[C@@H]1C[C@H](C2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	148.6055427
beta-Skytanthine|C09987	166.1600998	-1	[M-H]-	HGTMGCDIPYGVKA-ZDCRXTMVSA-N	C11H21N	C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C	Piperidines	144.3419036
beta-Skytanthine|C09987	188.1420998	-1	[M+Na-2H]-	HGTMGCDIPYGVKA-ZDCRXTMVSA-N	C11H21N	C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C	Piperidines	145.4785864
beta-Skytanthine|C09987	212.1655998	-1	[M+HCOO]-	HGTMGCDIPYGVKA-ZDCRXTMVSA-N	C11H21N	C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C	Piperidines	146.8068435
Tecomine|C09988	178.1237143	-1	[M-H]-	QGCAKXUASFKRJA-NRPADANISA-N	C11H17NO	C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C	Piperidines	145.0517583
Tecomine|C09988	200.1057143	-1	[M+Na-2H]-	QGCAKXUASFKRJA-NRPADANISA-N	C11H17NO	C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C	Piperidines	145.8574382
Tecomine|C09988	224.1292143	-1	[M+HCOO]-	QGCAKXUASFKRJA-NRPADANISA-N	C11H17NO	C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C	Piperidines	146.8256278
Tecostanine|C09989	182.1550145	-1	[M-H]-	CRVXJVHSLVEDRI-UHFFFAOYSA-N	C11H21NO	CC1CCC2C1CN(CC2CO)C	Piperidines	147.1065284
Tecostanine|C09989	204.1370145	-1	[M+Na-2H]-	CRVXJVHSLVEDRI-UHFFFAOYSA-N	C11H21NO	CC1CCC2C1CN(CC2CO)C	Piperidines	148.013389
Tecostanine|C09989	228.1605145	-1	[M+HCOO]-	CRVXJVHSLVEDRI-UHFFFAOYSA-N	C11H21NO	CC1CCC2C1CN(CC2CO)C	Piperidines	149.0953252
Thiobinupharidine|C09990	493.2893999	-1	[M-H]-	WBMOHCBEBDKSBI-JYZUVFRYSA-N	C30H42N2O2S	C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7	Quinolizines	234.5808418
Thiobinupharidine|C09990	515.2713999	-1	[M+Na-2H]-	WBMOHCBEBDKSBI-JYZUVFRYSA-N	C30H42N2O2S	C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7	Quinolizines	237.0701848
Thiobinupharidine|C09990	539.2948999	-1	[M+HCOO]-	WBMOHCBEBDKSBI-JYZUVFRYSA-N	C30H42N2O2S	C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7	Quinolizines	239.958987
Valerianine|C09991	176.1080642	-1	[M-H]-	ZRJLCVQCZVXUFB-QMMMGPOBSA-N	C11H15NO	C[C@H]1CCC2=C(C=NC=C12)COC	Pyridines and derivatives	143.9290867
Valerianine|C09991	198.0900642	-1	[M+Na-2H]-	ZRJLCVQCZVXUFB-QMMMGPOBSA-N	C11H15NO	C[C@H]1CCC2=C(C=NC=C12)COC	Pyridines and derivatives	144.6411462
Valerianine|C09991	222.1135642	-1	[M+HCOO]-	ZRJLCVQCZVXUFB-QMMMGPOBSA-N	C11H15NO	C[C@H]1CCC2=C(C=NC=C12)COC	Pyridines and derivatives	145.506333
Wilfordine|C09992	882.2825787	-1	[M-H]-	XQDBHSNYTFRCNJ-OURLNJDISA-N	C43H49NO19	CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C	Terpene lactones	263.1179458
Wilfordine|C09992	904.2645787	-1	[M+Na-2H]-	XQDBHSNYTFRCNJ-OURLNJDISA-N	C43H49NO19	CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C	Terpene lactones	267.8939986
Wilfordine|C09992	928.2880787	-1	[M+HCOO]-	XQDBHSNYTFRCNJ-OURLNJDISA-N	C43H49NO19	CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C	Terpene lactones	273.1748349
Adouetine X|C09993	499.3289562	-1	[M-H]-	OMVRKRVDDRUXPW-RJJCKBEYSA-N	C28H44N4O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C)C(C)C	Oligopeptides	212.8647206
Adouetine X|C09993	521.3109562	-1	[M+Na-2H]-	OMVRKRVDDRUXPW-RJJCKBEYSA-N	C28H44N4O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C)C(C)C	Oligopeptides	215.121621
Adouetine X|C09993	545.3344562	-1	[M+HCOO]-	OMVRKRVDDRUXPW-RJJCKBEYSA-N	C28H44N4O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C)C(C)C	Oligopeptides	217.7354467
Adouetine Y|C09994	567.2976561	-1	[M-H]-	GVFKEVFAPIUOAI-ONQAJXPKSA-N	C34H40N4O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4	Oligopeptides	223.8972914
Adouetine Y|C09994	589.2796561	-1	[M+Na-2H]-	GVFKEVFAPIUOAI-ONQAJXPKSA-N	C34H40N4O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4	Oligopeptides	226.0545731
Adouetine Y|C09994	613.3031561	-1	[M+HCOO]-	GVFKEVFAPIUOAI-ONQAJXPKSA-N	C34H40N4O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4	Oligopeptides	228.5594687
Adouetine Z|C09995	698.3347699	-1	[M-H]-	WQGSMNQYDWWZGF-RLLMKXODSA-N	C42H45N5O5	CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@H]3[C@H](OC4=CC=C(C=C4)/C=C\NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6	Oligopeptides	233.1220873
Adouetine Z|C09995	720.3167699	-1	[M+Na-2H]-	WQGSMNQYDWWZGF-RLLMKXODSA-N	C42H45N5O5	CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@H]3[C@H](OC4=CC=C(C=C4)/C=C\NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6	Oligopeptides	236.3919395
Adouetine Z|C09995	744.3402699	-1	[M+HCOO]-	WQGSMNQYDWWZGF-RLLMKXODSA-N	C42H45N5O5	CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@H]3[C@H](OC4=CC=C(C=C4)/C=C\NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6	Oligopeptides	240.0876617
Americine|C09996	544.292905	-1	[M-H]-	SBDJWBSJRCPRDV-DAEFBSHISA-N	C31H39N5O4	CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C(C)C)NC	Oligopeptides	221.6504988
Americine|C09996	566.274905	-1	[M+Na-2H]-	SBDJWBSJRCPRDV-DAEFBSHISA-N	C31H39N5O4	CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C(C)C)NC	Oligopeptides	223.6755281
Americine|C09996	590.298405	-1	[M+HCOO]-	SBDJWBSJRCPRDV-DAEFBSHISA-N	C31H39N5O4	CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C(C)C)NC	Oligopeptides	226.0393881
Amphibine A|C09997	572.3242052	-1	[M-H]-	ZNUMAFXIQXNMMH-UZFRKIFNSA-N	C33H43N5O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N(C)C)C(C)C	Oligopeptides	224.2858889
Amphibine A|C09997	594.3062052	-1	[M+Na-2H]-	ZNUMAFXIQXNMMH-UZFRKIFNSA-N	C33H43N5O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N(C)C)C(C)C	Oligopeptides	226.90918
Amphibine A|C09997	618.3297052	-1	[M+HCOO]-	ZNUMAFXIQXNMMH-UZFRKIFNSA-N	C33H43N5O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N(C)C)C(C)C	Oligopeptides	229.922131
Amphibine B|C09998	664.35042	-1	[M-H]-	BZXBQQGSSIQELG-HVQQJYASSA-N	C39H47N5O5	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N(C)C	Oligopeptides	227.2821976
Amphibine B|C09998	686.33242	-1	[M+Na-2H]-	BZXBQQGSSIQELG-HVQQJYASSA-N	C39H47N5O5	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N(C)C	Oligopeptides	230.7071676
Amphibine B|C09998	710.35592	-1	[M+HCOO]-	BZXBQQGSSIQELG-HVQQJYASSA-N	C39H47N5O5	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N(C)C	Oligopeptides	234.5756401
Aralionine A|C09999	581.2769206	-1	[M-H]-	JGTFUPZKTHJDJO-NLPARSELSA-N	C34H38N4O5	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)N(C)C	Oligopeptides	226.6628143
Aralionine A|C09999	603.2589206	-1	[M+Na-2H]-	JGTFUPZKTHJDJO-NLPARSELSA-N	C34H38N4O5	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)N(C)C	Oligopeptides	228.7645369
Aralionine A|C09999	627.2824206	-1	[M+HCOO]-	JGTFUPZKTHJDJO-NLPARSELSA-N	C34H38N4O5	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)N(C)C	Oligopeptides	231.2071075
Canthiumine|C10000	551.2663559	-1	[M-H]-	DTRFQNPOYWLHOU-RIINEJRYSA-N	C33H36N4O4	CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2[C@H](OC3=CC=C(C=C3)/C=C\NC(=O)[C@@H]4CCCN4C2=O)C5=CC=CC=C5	Oligopeptides	218.0226043
Canthiumine|C10000	573.2483559	-1	[M+Na-2H]-	DTRFQNPOYWLHOU-RIINEJRYSA-N	C33H36N4O4	CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2[C@H](OC3=CC=C(C=C3)/C=C\NC(=O)[C@@H]4CCCN4C2=O)C5=CC=CC=C5	Oligopeptides	219.7246247
Canthiumine|C10000	597.2718559	-1	[M+HCOO]-	DTRFQNPOYWLHOU-RIINEJRYSA-N	C33H36N4O4	CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2[C@H](OC3=CC=C(C=C3)/C=C\NC(=O)[C@@H]4CCCN4C2=O)C5=CC=CC=C5	Oligopeptides	221.7348231
Ceanothine B|C10001	503.2663559	-1	[M-H]-	IDZLSIWTJUALRQ-JKNOKTCPSA-N	C29H36N4O4	CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C	Oligopeptides	210.7099141
Ceanothine B|C10001	525.2483559	-1	[M+Na-2H]-	IDZLSIWTJUALRQ-JKNOKTCPSA-N	C29H36N4O4	CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C	Oligopeptides	212.1915057
Ceanothine B|C10001	549.2718559	-1	[M+HCOO]-	IDZLSIWTJUALRQ-JKNOKTCPSA-N	C29H36N4O4	CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C	Oligopeptides	213.9622011
Crenatine A|C10002	567.2976561	-1	[M-H]-	NAMLDTWANUOXLT-GQIVPORTSA-N	C34H40N4O4	CC(C)C[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)C4=CC=CC=C4)N(C)C	Oligopeptides	228.1791352
Crenatine A|C10002	589.2796561	-1	[M+Na-2H]-	NAMLDTWANUOXLT-GQIVPORTSA-N	C34H40N4O4	CC(C)C[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)C4=CC=CC=C4)N(C)C	Oligopeptides	230.1178293
Crenatine A|C10002	613.3031561	-1	[M+HCOO]-	NAMLDTWANUOXLT-GQIVPORTSA-N	C34H40N4O4	CC(C)C[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)C4=CC=CC=C4)N(C)C	Oligopeptides	232.3861848
Frangulanine|C10003	499.3289562	-1	[M-H]-	ULQXKOIGVXLOOC-RJJCKBEYSA-N	C28H44N4O4	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)N(C)C	Oligopeptides	213.0066638
Frangulanine|C10003	521.3109562	-1	[M+Na-2H]-	ULQXKOIGVXLOOC-RJJCKBEYSA-N	C28H44N4O4	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)N(C)C	Oligopeptides	215.2591584
Frangulanine|C10003	545.3344562	-1	[M+HCOO]-	ULQXKOIGVXLOOC-RJJCKBEYSA-N	C28H44N4O4	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)N(C)C	Oligopeptides	217.8682034
Hymenocardine|C10004	673.3718837	-1	[M-H]-	ATQXXRJEZULCTG-DLCFQVRISA-N	C37H50N6O6	CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)C2=CC=C(C=C2)OC1(C)C)CC3=CNC4=CC=CC=C43)N(C)C	Oligopeptides	236.8003569
Hymenocardine|C10004	695.3538837	-1	[M+Na-2H]-	ATQXXRJEZULCTG-DLCFQVRISA-N	C37H50N6O6	CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)C2=CC=C(C=C2)OC1(C)C)CC3=CNC4=CC=CC=C43)N(C)C	Oligopeptides	240.695894
Hymenocardine|C10004	719.3773837	-1	[M+HCOO]-	ATQXXRJEZULCTG-DLCFQVRISA-N	C37H50N6O6	CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)C2=CC=C(C=C2)OC1(C)C)CC3=CNC4=CC=CC=C43)N(C)C	Oligopeptides	245.0746078
Integerrenine|C10005	533.3133062	-1	[M-H]-	KGRSGRNSVOPQEA-NNQIDPCFSA-N	C31H42N4O4	CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C3=CC=CC=C3)N(C)C	Oligopeptides	219.8725997
Integerrenine|C10005	555.2953062	-1	[M+Na-2H]-	KGRSGRNSVOPQEA-NNQIDPCFSA-N	C31H42N4O4	CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C3=CC=CC=C3)N(C)C	Oligopeptides	222.0420247
Integerrenine|C10005	579.3188062	-1	[M+HCOO]-	KGRSGRNSVOPQEA-NNQIDPCFSA-N	C31H42N4O4	CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C3=CC=CC=C3)N(C)C	Oligopeptides	224.5614679
Integerressine|C10006	553.282006	-1	[M-H]-	QMQZKCJJHAIMPG-RIINEJRYSA-N	C33H38N4O4	CC(C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)C4=CC=CC=C4)N(C)C	Oligopeptides	226.1330618
Integerressine|C10006	575.264006	-1	[M+Na-2H]-	QMQZKCJJHAIMPG-RIINEJRYSA-N	C33H38N4O4	CC(C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)C4=CC=CC=C4)N(C)C	Oligopeptides	227.853915
Integerressine|C10006	599.287506	-1	[M+HCOO]-	QMQZKCJJHAIMPG-RIINEJRYSA-N	C33H38N4O4	CC(C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)C4=CC=CC=C4)N(C)C	Oligopeptides	229.8851174
Integerrine|C10007	592.292905	-1	[M-H]-	BDHCXPWIDHVEQN-LKTJRWEVSA-N	C35H39N5O4	CC(C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C	Oligopeptides	232.208245
Integerrine|C10007	614.274905	-1	[M+Na-2H]-	BDHCXPWIDHVEQN-LKTJRWEVSA-N	C35H39N5O4	CC(C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C	Oligopeptides	234.2567971
Integerrine|C10007	638.298405	-1	[M+HCOO]-	BDHCXPWIDHVEQN-LKTJRWEVSA-N	C35H39N5O4	CC(C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C	Oligopeptides	236.6444945
Lasiodine A|C10008	698.3558993	-1	[M-H]-	HXLYZPGZSZWTSW-ISFPBDNKSA-N	C39H49N5O7	CC(C)[C@@H](C(=O)O[C@@H](C1=CC=CC=C1)[C@H](C(=O)N/C=C\C2=CC=C(C=C2)O)NC(=O)C(=C(C)C)NC(=O)[C@@H]([C@H](C3=CC=CC=C3)O)N(C)C)NC	Depsipeptides	251.0333423
Lasiodine A|C10008	720.3378993	-1	[M+Na-2H]-	HXLYZPGZSZWTSW-ISFPBDNKSA-N	C39H49N5O7	CC(C)[C@@H](C(=O)O[C@@H](C1=CC=CC=C1)[C@H](C(=O)N/C=C\C2=CC=C(C=C2)O)NC(=O)C(=C(C)C)NC(=O)[C@@H]([C@H](C3=CC=CC=C3)O)N(C)C)NC	Depsipeptides	254.9416974
Lasiodine A|C10008	744.3613993	-1	[M+HCOO]-	HXLYZPGZSZWTSW-ISFPBDNKSA-N	C39H49N5O7	CC(C)[C@@H](C(=O)O[C@@H](C1=CC=CC=C1)[C@H](C(=O)N/C=C\C2=CC=C(C=C2)O)NC(=O)C(=C(C)C)NC(=O)[C@@H]([C@H](C3=CC=CC=C3)O)N(C)C)NC	Depsipeptides	259.3287603
Mucronine A|C10009	505.282006	-1	[M-H]-	ZGVZGFFCCVLGFC-BTIMGDGLSA-N	C29H38N4O4	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)N(C)C)CC3=CC=CC=C3	Oligopeptides	215.1652068
Mucronine A|C10009	527.264006	-1	[M+Na-2H]-	ZGVZGFFCCVLGFC-BTIMGDGLSA-N	C29H38N4O4	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)N(C)C)CC3=CC=CC=C3	Oligopeptides	217.1344807
Mucronine A|C10009	551.287506	-1	[M+HCOO]-	ZGVZGFFCCVLGFC-BTIMGDGLSA-N	C29H38N4O4	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)N(C)C)CC3=CC=CC=C3	Oligopeptides	219.439056
Mucronine B|C10010	491.2663559	-1	[M-H]-	HBLUGHSSFJXCOA-DEYBTNLMSA-N	C28H36N4O4	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)NC)CC3=CC=CC=C3	Oligopeptides	211.2213378
Mucronine B|C10010	513.2483559	-1	[M+Na-2H]-	HBLUGHSSFJXCOA-DEYBTNLMSA-N	C28H36N4O4	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)NC)CC3=CC=CC=C3	Oligopeptides	212.957424
Mucronine B|C10010	537.2718559	-1	[M+HCOO]-	HBLUGHSSFJXCOA-DEYBTNLMSA-N	C28H36N4O4	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)NC)CC3=CC=CC=C3	Oligopeptides	215.0080371
Nummularine F|C10011	427.2350558	-1	[M-H]-	JPEVGZLXTREPOA-WRFCVBCGSA-N	C23H32N4O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)CN(C)C	Oligopeptides	199.6991076
Nummularine F|C10011	449.2170558	-1	[M+Na-2H]-	JPEVGZLXTREPOA-WRFCVBCGSA-N	C23H32N4O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)CN(C)C	Oligopeptides	200.5921036
Nummularine F|C10011	473.2405558	-1	[M+HCOO]-	JPEVGZLXTREPOA-WRFCVBCGSA-N	C23H32N4O4	CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)CN(C)C	Oligopeptides	201.7150751
Pandamine|C10012	551.3238709	-1	[M-H]-	STKZKAJIJHJDCQ-CVCFRWPJSA-N	C31H44N4O5	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C	Oligopeptides	219.8534429
Pandamine|C10012	573.3058709	-1	[M+Na-2H]-	STKZKAJIJHJDCQ-CVCFRWPJSA-N	C31H44N4O5	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C	Oligopeptides	222.3446606
Pandamine|C10012	597.3293709	-1	[M+HCOO]-	STKZKAJIJHJDCQ-CVCFRWPJSA-N	C31H44N4O5	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C	Oligopeptides	225.2135738
Sativanine B|C10013	517.282006	-1	[M-H]-	WAYZHHGAMCRHBA-TYLJBMGJSA-N	C30H38N4O4	CCCCC1C(=O)N(CN1C)[C@H]2[C@H](OC3=CC=C(C=C3)/C=C\NC(=O)[C@@H](NC2=O)C(C)C)C4=CC=CC=C4	Oligopeptides	212.4113983
Sativanine B|C10013	539.264006	-1	[M+Na-2H]-	WAYZHHGAMCRHBA-TYLJBMGJSA-N	C30H38N4O4	CCCCC1C(=O)N(CN1C)[C@H]2[C@H](OC3=CC=C(C=C3)/C=C\NC(=O)[C@@H](NC2=O)C(C)C)C4=CC=CC=C4	Oligopeptides	214.1992746
Sativanine B|C10013	563.287506	-1	[M+HCOO]-	WAYZHHGAMCRHBA-TYLJBMGJSA-N	C30H38N4O4	CCCCC1C(=O)N(CN1C)[C@H]2[C@H](OC3=CC=C(C=C3)/C=C\NC(=O)[C@@H](NC2=O)C(C)C)C4=CC=CC=C4	Oligopeptides	216.3037114
Scutianine F|C10014	650.3347699	-1	[M-H]-	OKWFLKIFQAURIN-RQXRXZBQSA-N	C38H45N5O5	CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=CC=C5)NC	Oligopeptides	224.5374628
Scutianine F|C10014	672.3167699	-1	[M+Na-2H]-	OKWFLKIFQAURIN-RQXRXZBQSA-N	C38H45N5O5	CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=CC=C5)NC	Oligopeptides	227.7314527
Scutianine F|C10014	696.3402699	-1	[M+HCOO]-	OKWFLKIFQAURIN-RQXRXZBQSA-N	C38H45N5O5	CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=CC=C5)NC	Oligopeptides	231.3519575
Zizyphine A|C10015	610.3609847	-1	[M-H]-	NXCUAFMNFVTKHA-YEEQOOFQSA-N	C33H49N5O6	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)OC)NC(=O)[C@H]([C@@H](C)CC)N(C)C	Oligopeptides	226.0370244
Zizyphine A|C10015	632.3429847	-1	[M+Na-2H]-	NXCUAFMNFVTKHA-YEEQOOFQSA-N	C33H49N5O6	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)OC)NC(=O)[C@H]([C@@H](C)CC)N(C)C	Oligopeptides	229.0605767
Zizyphine A|C10015	656.3664847	-1	[M+HCOO]-	NXCUAFMNFVTKHA-YEEQOOFQSA-N	C33H49N5O6	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)OC)NC(=O)[C@H]([C@@H](C)CC)N(C)C	Oligopeptides	232.5010815
Zizyphine F|C10016	596.3453346	-1	[M-H]-	BRUITOXHBSVJME-IIMYRAIISA-N	C32H47N5O6	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C	Oligopeptides	223.9917604
Zizyphine F|C10016	618.3273346	-1	[M+Na-2H]-	BRUITOXHBSVJME-IIMYRAIISA-N	C32H47N5O6	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C	Oligopeptides	226.7308515
Zizyphine F|C10016	642.3508346	-1	[M+HCOO]-	BRUITOXHBSVJME-IIMYRAIISA-N	C32H47N5O6	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C	Oligopeptides	229.8644795
Agathisflavone|C10017	537.0826969	-1	[M-H]-	BACLASYRJRZXMY-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O	Biflavonoids and polyflavonoids	213.6512408
Agathisflavone|C10017	559.0646969	-1	[M+Na-2H]-	BACLASYRJRZXMY-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O	Biflavonoids and polyflavonoids	214.5756957
Agathisflavone|C10017	583.0881969	-1	[M+HCOO]-	BACLASYRJRZXMY-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O	Biflavonoids and polyflavonoids	215.7639685
Amentoflavone|C10018	537.0826969	-1	[M-H]-	YUSWMAULDXZHPY-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O	Biflavonoids and polyflavonoids	215.2760577
Amentoflavone|C10018	559.0646969	-1	[M+Na-2H]-	YUSWMAULDXZHPY-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O	Biflavonoids and polyflavonoids	216.1295618
Amentoflavone|C10018	583.0881969	-1	[M+HCOO]-	YUSWMAULDXZHPY-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O	Biflavonoids and polyflavonoids	217.2400051
Apigenin 7,4'-dimethyl ether|C10019	297.0768237	-1	[M-H]-	LZERJKGWTQYMBB-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O	7-O-methylated flavonoids	171.3814216
Apigenin 7,4'-dimethyl ether|C10019	319.0588237	-1	[M+Na-2H]-	LZERJKGWTQYMBB-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O	7-O-methylated flavonoids	170.7802029
Apigenin 7,4'-dimethyl ether|C10019	343.0823237	-1	[M+HCOO]-	LZERJKGWTQYMBB-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O	7-O-methylated flavonoids	170.2584619
Apigenin 7-(6''-malonylglucoside)|C10020	517.0987409	-1	[M-H]-	JXWAQRJFONLTSI-ASDZUOGYSA-N	C24H22O13	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	211.4320262
Apigenin 7-(6''-malonylglucoside)|C10020	539.0807409	-1	[M+Na-2H]-	JXWAQRJFONLTSI-ASDZUOGYSA-N	C24H22O13	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	212.6069333
Apigenin 7-(6''-malonylglucoside)|C10020	563.1042409	-1	[M+HCOO]-	JXWAQRJFONLTSI-ASDZUOGYSA-N	C24H22O13	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	214.0500828
Axillarin|C10021	345.0615675	-1	[M-H]-	KIGVXRGRNLQNNI-UHFFFAOYSA-N	C17H14O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O	6-O-methylated flavonoids	179.2428227
Axillarin|C10021	367.0435675	-1	[M+Na-2H]-	KIGVXRGRNLQNNI-UHFFFAOYSA-N	C17H14O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O	6-O-methylated flavonoids	178.8382013
Axillarin|C10021	391.0670675	-1	[M+HCOO]-	KIGVXRGRNLQNNI-UHFFFAOYSA-N	C17H14O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O	6-O-methylated flavonoids	178.5388962
Azaleatin|C10022	315.0510028	-1	[M-H]-	RJBAXROZAXAEEM-UHFFFAOYSA-N	C16H12O7	COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O	Flavonols	171.307299
Azaleatin|C10022	337.0330028	-1	[M+Na-2H]-	RJBAXROZAXAEEM-UHFFFAOYSA-N	C16H12O7	COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O	Flavonols	170.6839168
Azaleatin|C10022	361.0565028	-1	[M+HCOO]-	RJBAXROZAXAEEM-UHFFFAOYSA-N	C16H12O7	COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O	Flavonols	170.1382808
Baicalein|C10023	269.0455235	-1	[M-H]-	FXNFHKRTJBSTCS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O	Flavones	160.68557
Baicalein|C10023	291.0275235	-1	[M+Na-2H]-	FXNFHKRTJBSTCS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O	Flavones	159.9212172
Baicalein|C10023	315.0510235	-1	[M+HCOO]-	FXNFHKRTJBSTCS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O	Flavones	159.2098308
Baicalein 5,6,7-trimethyl ether|C10024	311.0924737	-1	[M-H]-	HJNJAUYFFFOFBW-UHFFFAOYSA-N	C18H16O5	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC	7-O-methylated flavonoids	176.0007039
Baicalein 5,6,7-trimethyl ether|C10024	333.0744737	-1	[M+Na-2H]-	HJNJAUYFFFOFBW-UHFFFAOYSA-N	C18H16O5	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC	7-O-methylated flavonoids	175.4391206
Baicalein 5,6,7-trimethyl ether|C10024	357.0979737	-1	[M+HCOO]-	HJNJAUYFFFOFBW-UHFFFAOYSA-N	C18H16O5	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC	7-O-methylated flavonoids	174.9638535
Baicalin|C10025	445.0776115	-1	[M-H]-	IKIIZLYTISPENI-ZFORQUDYSA-N	C21H18O11	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O	Flavonoid-7-O-glucuronides	198.5176695
Baicalin|C10025	467.0596115	-1	[M+Na-2H]-	IKIIZLYTISPENI-ZFORQUDYSA-N	C21H18O11	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O	Flavonoid-7-O-glucuronides	198.7605171
Baicalin|C10025	491.0831115	-1	[M+HCOO]-	IKIIZLYTISPENI-ZFORQUDYSA-N	C21H18O11	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O	Flavonoid-7-O-glucuronides	199.1825132
Carlinoside|C10026	579.1355204	-1	[M-H]-	XBGYTZHKGMCEGE-VYUBKLCTSA-N	C26H28O15	C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O	Flavonoid 8-C-glycosides	230.6314156
Carlinoside|C10026	601.1175204	-1	[M+Na-2H]-	XBGYTZHKGMCEGE-VYUBKLCTSA-N	C26H28O15	C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O	Flavonoid 8-C-glycosides	232.6379214
Carlinoside|C10026	625.1410204	-1	[M+HCOO]-	XBGYTZHKGMCEGE-VYUBKLCTSA-N	C26H28O15	C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O	Flavonoid 8-C-glycosides	234.9915871
Chlorflavonin|C10027	377.0433306	-1	[M-H]-	JLSQXYITDXJTKL-UHFFFAOYSA-N	C18H15ClO7	COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C(=CC=C3)Cl)O)OC)OC	8-O-methylated flavonoids	184.5021705
Chlorflavonin|C10027	399.0253306	-1	[M+Na-2H]-	JLSQXYITDXJTKL-UHFFFAOYSA-N	C18H15ClO7	COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C(=CC=C3)Cl)O)OC)OC	8-O-methylated flavonoids	184.1133431
Chlorflavonin|C10027	423.0488306	-1	[M+HCOO]-	JLSQXYITDXJTKL-UHFFFAOYSA-N	C18H15ClO7	COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C(=CC=C3)Cl)O)OC)OC	8-O-methylated flavonoids	183.8343685
Chrysin|C10028	253.0506089	-1	[M-H]-	RTIXKCRFFJGDFG-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	157.1834423
Chrysin|C10028	275.0326089	-1	[M+Na-2H]-	RTIXKCRFFJGDFG-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	156.3919043
Chrysin|C10028	299.0561089	-1	[M+HCOO]-	RTIXKCRFFJGDFG-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	155.6462032
5,7-Dimethoxyflavone|C10029	281.081909	-1	[M-H]-	JRFZSUMZAUHNSL-UHFFFAOYSA-N	C17H14O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC	7-O-methylated flavonoids	167.5502733
5,7-Dimethoxyflavone|C10029	303.063909	-1	[M+Na-2H]-	JRFZSUMZAUHNSL-UHFFFAOYSA-N	C17H14O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC	7-O-methylated flavonoids	166.8205292
5,7-Dimethoxyflavone|C10029	327.087409	-1	[M+HCOO]-	JRFZSUMZAUHNSL-UHFFFAOYSA-N	C17H14O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC	7-O-methylated flavonoids	166.1532308
Chrysosplenetin|C10030	373.0928677	-1	[M-H]-	NBVTYGIYKCPHQN-UHFFFAOYSA-N	C19H18O8	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O	7-O-methylated flavonoids	189.6268428
Chrysosplenetin|C10030	395.0748677	-1	[M+Na-2H]-	NBVTYGIYKCPHQN-UHFFFAOYSA-N	C19H18O8	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O	7-O-methylated flavonoids	189.5371969
Chrysosplenetin|C10030	419.0983677	-1	[M+HCOO]-	NBVTYGIYKCPHQN-UHFFFAOYSA-N	C19H18O8	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O	7-O-methylated flavonoids	189.5882963
Chrysosplenol C|C10031	359.0772176	-1	[M-H]-	QQBSPLCHDUCBNM-UHFFFAOYSA-N	C18H16O8	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O	7-O-methylated flavonoids	184.4382887
Chrysosplenol C|C10031	381.0592176	-1	[M+Na-2H]-	QQBSPLCHDUCBNM-UHFFFAOYSA-N	C18H16O8	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O	7-O-methylated flavonoids	184.1684515
Chrysosplenol C|C10031	405.0827176	-1	[M+HCOO]-	QQBSPLCHDUCBNM-UHFFFAOYSA-N	C18H16O8	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O	7-O-methylated flavonoids	184.0186914
Cirsilineol|C10032	343.082303	-1	[M-H]-	VKOSQMWSWLZQPA-UHFFFAOYSA-N	C18H16O7	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O	7-O-methylated flavonoids	181.8437886
Cirsilineol|C10032	365.064303	-1	[M+Na-2H]-	VKOSQMWSWLZQPA-UHFFFAOYSA-N	C18H16O7	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O	7-O-methylated flavonoids	181.5105973
Cirsilineol|C10032	389.087803	-1	[M+HCOO]-	VKOSQMWSWLZQPA-UHFFFAOYSA-N	C18H16O7	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O	7-O-methylated flavonoids	181.2905629
Cirsiliol|C10033	329.0666529	-1	[M-H]-	IMEYGBIXGJLUIS-UHFFFAOYSA-N	C17H14O7	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC	7-O-methylated flavonoids	176.6491159
Cirsiliol|C10033	351.0486529	-1	[M+Na-2H]-	IMEYGBIXGJLUIS-UHFFFAOYSA-N	C17H14O7	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC	7-O-methylated flavonoids	176.1640272
Cirsiliol|C10033	375.0721529	-1	[M+HCOO]-	IMEYGBIXGJLUIS-UHFFFAOYSA-N	C17H14O7	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC	7-O-methylated flavonoids	175.7744802
Cupressuflavone|C10034	537.0826969	-1	[M-H]-	LADPNODMUXOPRG-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O	Biflavonoids and polyflavonoids	214.2532504
Cupressuflavone|C10034	559.0646969	-1	[M+Na-2H]-	LADPNODMUXOPRG-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O	Biflavonoids and polyflavonoids	215.0652586
Cupressuflavone|C10034	583.0881969	-1	[M+HCOO]-	LADPNODMUXOPRG-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O	Biflavonoids and polyflavonoids	216.1309197
Dasytrichone|C10035	295.0975591	-1	[M-H]-	VOEVEGYLKQKGLZ-UHFFFAOYSA-N	C18H16O4	CC1=C(C2=C(C(C1=O)(C)C)OC(=CC2=O)C3=CC=CC=C3)O	Pyranones and derivatives	173.8014334
Dasytrichone|C10035	317.0795591	-1	[M+Na-2H]-	VOEVEGYLKQKGLZ-UHFFFAOYSA-N	C18H16O4	CC1=C(C2=C(C(C1=O)(C)C)OC(=CC2=O)C3=CC=CC=C3)O	Pyranones and derivatives	173.2495412
Dasytrichone|C10035	341.1030591	-1	[M+HCOO]-	VOEVEGYLKQKGLZ-UHFFFAOYSA-N	C18H16O4	CC1=C(C2=C(C(C1=O)(C)C)OC(=CC2=O)C3=CC=CC=C3)O	Pyranones and derivatives	172.7807824
Datiscetin|C10036	285.0404381	-1	[M-H]-	WCNLFPKXBGWWDS-UHFFFAOYSA-N	C15H10O6	C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	162.9755297
Datiscetin|C10036	307.0224381	-1	[M+Na-2H]-	WCNLFPKXBGWWDS-UHFFFAOYSA-N	C15H10O6	C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	162.2166581
Datiscetin|C10036	331.0459381	-1	[M+HCOO]-	WCNLFPKXBGWWDS-UHFFFAOYSA-N	C15H10O6	C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	161.5133167
Resokaempherol|C10037	269.0455235	-1	[M-H]-	OBWHQJYOOCRPST-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O	Flavonols	160.4667743
Resokaempherol|C10037	291.0275235	-1	[M+Na-2H]-	OBWHQJYOOCRPST-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O	Flavonols	159.6802333
Resokaempherol|C10037	315.0510235	-1	[M+HCOO]-	OBWHQJYOOCRPST-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O	Flavonols	158.9446161
Diosmetin|C10038	299.0560882	-1	[M-H]-	MBNGWHIJMBWFHU-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	4'-O-methylated flavonoids	168.7791022
Diosmetin|C10038	321.0380882	-1	[M+Na-2H]-	MBNGWHIJMBWFHU-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	4'-O-methylated flavonoids	168.1238005
Diosmetin|C10038	345.0615882	-1	[M+HCOO]-	MBNGWHIJMBWFHU-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	4'-O-methylated flavonoids	167.540435
Diosmin|C10039	607.1668206	-1	[M-H]-	GZSOSUNBTXMUFQ-YFAPSIMESA-N	C28H32O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	228.0225004
Diosmin|C10039	629.1488206	-1	[M+Na-2H]-	GZSOSUNBTXMUFQ-YFAPSIMESA-N	C28H32O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	230.5430977
Diosmin|C10039	653.1723206	-1	[M+HCOO]-	GZSOSUNBTXMUFQ-YFAPSIMESA-N	C28H32O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	233.4459175
Eupatilin|C10040	343.082303	-1	[M-H]-	DRRWBCNQOKKKOL-UHFFFAOYSA-N	C18H16O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC)O)OC	6-O-methylated flavonoids	181.9199307
Eupatilin|C10040	365.064303	-1	[M+Na-2H]-	DRRWBCNQOKKKOL-UHFFFAOYSA-N	C18H16O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC)O)OC	6-O-methylated flavonoids	181.6144266
Eupatilin|C10040	389.087803	-1	[M+HCOO]-	DRRWBCNQOKKKOL-UHFFFAOYSA-N	C18H16O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC)O)OC	6-O-methylated flavonoids	181.4256087
Fisetin|C10041	285.0404381	-1	[M-H]-	XHEFDIBZLJXQHF-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	Flavonols	163.2534277
Fisetin|C10041	307.0224381	-1	[M+Na-2H]-	XHEFDIBZLJXQHF-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	Flavonols	162.4928624
Fisetin|C10041	331.0459381	-1	[M+HCOO]-	XHEFDIBZLJXQHF-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	Flavonols	161.7888723
Fisetin 8-C-glucoside|C10042	447.0932616	-1	[M-H]-	GVDZEEZFEKPWPL-GOXGMXGVSA-N	C21H20O11	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid 8-C-glycosides	204.7637811
Fisetin 8-C-glucoside|C10042	469.0752616	-1	[M+Na-2H]-	GVDZEEZFEKPWPL-GOXGMXGVSA-N	C21H20O11	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid 8-C-glycosides	205.4199647
Fisetin 8-C-glucoside|C10042	493.0987616	-1	[M+HCOO]-	GVDZEEZFEKPWPL-GOXGMXGVSA-N	C21H20O11	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid 8-C-glycosides	206.3009807
Flavone|C10043	221.0607796	-1	[M-H]-	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	Flavones	150.667622
Flavone|C10043	243.0427796	-1	[M+Na-2H]-	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	Flavones	149.8865737
Flavone|C10043	267.0662796	-1	[M+HCOO]-	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	Flavones	149.1450609
Galangin|C10044	269.0455235	-1	[M-H]-	VCCRNZQBSJXYJD-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	160.1673446
Galangin|C10044	291.0275235	-1	[M+Na-2H]-	VCCRNZQBSJXYJD-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	159.3869367
Galangin|C10044	315.0510235	-1	[M+HCOO]-	VCCRNZQBSJXYJD-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	158.6568107
3,5,7-Trimethoxyflavone|C10045	311.0924737	-1	[M-H]-	CBTHKWVPSIGKMI-UHFFFAOYSA-N	C18H16O5	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)OC	7-O-methylated flavonoids	175.8167454
3,5,7-Trimethoxyflavone|C10045	333.0744737	-1	[M+Na-2H]-	CBTHKWVPSIGKMI-UHFFFAOYSA-N	C18H16O5	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)OC	7-O-methylated flavonoids	175.2330059
3,5,7-Trimethoxyflavone|C10045	357.0979737	-1	[M+HCOO]-	CBTHKWVPSIGKMI-UHFFFAOYSA-N	C18H16O5	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)OC	7-O-methylated flavonoids	174.7324395
Genkwanin|C10046	283.0611736	-1	[M-H]-	JPMYFOBNRRGFNO-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	165.8144074
Genkwanin|C10046	305.0431736	-1	[M+Na-2H]-	JPMYFOBNRRGFNO-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	165.0852748
Genkwanin|C10046	329.0666736	-1	[M+HCOO]-	JPMYFOBNRRGFNO-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	164.4182711
Geraldone|C10047	283.0611736	-1	[M-H]-	OUMMPAFEQHTYIZ-UHFFFAOYSA-N	C16H12O5	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O	3'-O-methylated flavonoids	165.3972246
Geraldone|C10047	305.0431736	-1	[M+Na-2H]-	OUMMPAFEQHTYIZ-UHFFFAOYSA-N	C16H12O5	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O	3'-O-methylated flavonoids	164.6500119
Geraldone|C10047	329.0666736	-1	[M+HCOO]-	OUMMPAFEQHTYIZ-UHFFFAOYSA-N	C16H12O5	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O	3'-O-methylated flavonoids	163.9621132
Ginkgetin|C10048	565.1139971	-1	[M-H]-	AIFCFBUSLAEIBR-UHFFFAOYSA-N	C32H22O10	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	219.755384
Ginkgetin|C10048	587.0959971	-1	[M+Na-2H]-	AIFCFBUSLAEIBR-UHFFFAOYSA-N	C32H22O10	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	221.0433188
Ginkgetin|C10048	611.1194971	-1	[M+HCOO]-	AIFCFBUSLAEIBR-UHFFFAOYSA-N	C32H22O10	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	222.6280375
Glepidotin A|C10049	337.1081238	-1	[M-H]-	WCSHKPNHOSDFGK-UHFFFAOYSA-N	C20H18O5	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O)C	8-prenylated flavones	180.2748026
Glepidotin A|C10049	359.0901238	-1	[M+Na-2H]-	WCSHKPNHOSDFGK-UHFFFAOYSA-N	C20H18O5	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O)C	8-prenylated flavones	179.7039218
Glepidotin A|C10049	383.1136238	-1	[M+HCOO]-	WCSHKPNHOSDFGK-UHFFFAOYSA-N	C20H18O5	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O)C	8-prenylated flavones	179.2313077
Gossypetin 8-rhamnoside|C10050	463.0881762	-1	[M-H]-	LXSRQKADIMPZPQ-QBURSZLVSA-N	C21H20O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O)O	Flavonoid-8-O-glycosides	202.4353056
Gossypetin 8-rhamnoside|C10050	485.0701762	-1	[M+Na-2H]-	LXSRQKADIMPZPQ-QBURSZLVSA-N	C21H20O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O)O	Flavonoid-8-O-glycosides	202.9354396
Gossypetin 8-rhamnoside|C10050	509.0936762	-1	[M+HCOO]-	LXSRQKADIMPZPQ-QBURSZLVSA-N	C21H20O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O)O	Flavonoid-8-O-glycosides	203.6394829
Gossypin|C10051	479.0830909	-1	[M-H]-	SJRXVLUZMMDCNG-KKPQBLLMSA-N	C21H20O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid-8-O-glycosides	203.7707125
Gossypin|C10051	501.0650909	-1	[M+Na-2H]-	SJRXVLUZMMDCNG-KKPQBLLMSA-N	C21H20O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid-8-O-glycosides	204.3545661
Gossypin|C10051	525.0885909	-1	[M+HCOO]-	SJRXVLUZMMDCNG-KKPQBLLMSA-N	C21H20O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Flavonoid-8-O-glycosides	205.1504667
Athyriol|C10052	273.0404381	-1	[M-H]-	IFNAQIAMTNJLIF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O	Xanthones	161.541962
Athyriol|C10052	295.0224381	-1	[M+Na-2H]-	IFNAQIAMTNJLIF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O	Xanthones	160.8564998
Athyriol|C10052	319.0459381	-1	[M+HCOO]-	IFNAQIAMTNJLIF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O	Xanthones	160.226999
Bellidifolin|C10053	273.0404381	-1	[M-H]-	JDIORNFCMMYMLF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O	Xanthones	160.9487065
Bellidifolin|C10053	295.0224381	-1	[M+Na-2H]-	JDIORNFCMMYMLF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O	Xanthones	160.2464318
Bellidifolin|C10053	319.0459381	-1	[M+HCOO]-	JDIORNFCMMYMLF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O	Xanthones	159.5973919
Calophyllin B|C10054	295.0975591	-1	[M-H]-	APHJPNXEBUUMKB-UHFFFAOYSA-N	C18H16O4	CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=CC=C3O)O)C	Xanthones	171.0230604
Calophyllin B|C10054	317.0795591	-1	[M+Na-2H]-	APHJPNXEBUUMKB-UHFFFAOYSA-N	C18H16O4	CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=CC=C3O)O)C	Xanthones	170.3360049
Calophyllin B|C10054	341.1030591	-1	[M+HCOO]-	APHJPNXEBUUMKB-UHFFFAOYSA-N	C18H16O4	CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=CC=C3O)O)C	Xanthones	169.7252892
Dehydrocycloguanandin|C10055	293.081909	-1	[M-H]-	WTSFSOWKXDTLJX-UHFFFAOYSA-N	C18H14O4	CC1(C=CC2=C(O1)C3=C(C=C2)C(=O)C4=C(O3)C=CC=C4O)C	Pyranoxanthones	172.1958937
Dehydrocycloguanandin|C10055	315.063909	-1	[M+Na-2H]-	WTSFSOWKXDTLJX-UHFFFAOYSA-N	C18H14O4	CC1(C=CC2=C(O1)C3=C(C=C2)C(=O)C4=C(O3)C=CC=C4O)C	Pyranoxanthones	171.3215569
Dehydrocycloguanandin|C10055	339.087409	-1	[M+HCOO]-	WTSFSOWKXDTLJX-UHFFFAOYSA-N	C18H14O4	CC1(C=CC2=C(O1)C3=C(C=C2)C(=O)C4=C(O3)C=CC=C4O)C	Pyranoxanthones	170.5031631
Demethylbellidifolin|C10056	259.024788	-1	[M-H]-	MPXAWSABMVLIBU-UHFFFAOYSA-N	C13H8O6	C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	155.2113177
Demethylbellidifolin|C10056	281.006788	-1	[M+Na-2H]-	MPXAWSABMVLIBU-UHFFFAOYSA-N	C13H8O6	C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	154.4783562
Demethylbellidifolin|C10056	305.030288	-1	[M+HCOO]-	MPXAWSABMVLIBU-UHFFFAOYSA-N	C13H8O6	C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	153.7896651
Hinokiflavone|C10057	537.0826969	-1	[M-H]-	WTDHMFBJQJSTMH-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O	Flavones	205.9257722
Hinokiflavone|C10057	559.0646969	-1	[M+Na-2H]-	WTDHMFBJQJSTMH-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O	Flavones	205.8993021
Hinokiflavone|C10057	583.0881969	-1	[M+HCOO]-	WTDHMFBJQJSTMH-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O	Flavones	206.0425896
Hispidulin|C10058	299.0560882	-1	[M-H]-	IHFBPDAQLQOCBX-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O	6-O-methylated flavonoids	168.9843477
Hispidulin|C10058	321.0380882	-1	[M+Na-2H]-	IHFBPDAQLQOCBX-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O	6-O-methylated flavonoids	168.3249875
Hispidulin|C10058	345.0615882	-1	[M+HCOO]-	IHFBPDAQLQOCBX-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O	6-O-methylated flavonoids	167.7383121
6-Deoxyjacareubin|C10059	309.0768237	-1	[M-H]-	NHNIESSJWQBRJW-UHFFFAOYSA-N	C18H14O5	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C	Pyranoxanthones	175.4561733
6-Deoxyjacareubin|C10059	331.0588237	-1	[M+Na-2H]-	NHNIESSJWQBRJW-UHFFFAOYSA-N	C18H14O5	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C	Pyranoxanthones	174.6369852
6-Deoxyjacareubin|C10059	355.0823237	-1	[M+HCOO]-	NHNIESSJWQBRJW-UHFFFAOYSA-N	C18H14O5	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C	Pyranoxanthones	173.8806322
3,5-Dimethoxy-1,6-dihydroxyxanthone|C10060	287.0560882	-1	[M-H]-	VKZMZDFCRUHZNI-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O	Xanthones	166.2322955
3,5-Dimethoxy-1,6-dihydroxyxanthone|C10060	309.0380882	-1	[M+Na-2H]-	VKZMZDFCRUHZNI-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O	Xanthones	165.5945873
3,5-Dimethoxy-1,6-dihydroxyxanthone|C10060	333.0615882	-1	[M+HCOO]-	VKZMZDFCRUHZNI-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O	Xanthones	165.0207598
Euxanthone|C10061	227.0349588	-1	[M-H]-	KDXFPEKLLFWHMN-UHFFFAOYSA-N	C13H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O	Xanthones	149.4907925
Euxanthone|C10061	249.0169588	-1	[M+Na-2H]-	KDXFPEKLLFWHMN-UHFFFAOYSA-N	C13H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O	Xanthones	148.8031767
Euxanthone|C10061	273.0404588	-1	[M+HCOO]-	KDXFPEKLLFWHMN-UHFFFAOYSA-N	C13H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O	Xanthones	148.1567169
Gambogic acid|C10062	627.2963187	-1	[M-H]-	GEZHEQNLKAOMCA-PLUQQRNKSA-N	C38H44O8	CC(=CCC[C@@]1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6[C@@]4(O3)C(C5=O)(OC6(C)C)C/C=C(/C)\C(=O)O)CC=C(C)C)C)C	Pyranoxanthones	248.9310335
Gambogic acid|C10062	649.2783187	-1	[M+Na-2H]-	GEZHEQNLKAOMCA-PLUQQRNKSA-N	C38H44O8	CC(=CCC[C@@]1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6[C@@]4(O3)C(C5=O)(OC6(C)C)C/C=C(/C)\C(=O)O)CC=C(C)C)C)C	Pyranoxanthones	252.2643668
Gambogic acid|C10062	673.3018187	-1	[M+HCOO]-	GEZHEQNLKAOMCA-PLUQQRNKSA-N	C38H44O8	CC(=CCC[C@@]1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6[C@@]4(O3)C(C5=O)(OC6(C)C)C/C=C(/C)\C(=O)O)CC=C(C)C)C)C	Pyranoxanthones	256.0630043
Gartanin|C10063	395.1499887	-1	[M-H]-	OJXQLGQIDIPMTE-UHFFFAOYSA-N	C23H24O6	CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC3=C(C=CC(=C3C2=O)O)O)O)C	4-prenylated xanthones	196.5304051
Gartanin|C10063	417.1319887	-1	[M+Na-2H]-	OJXQLGQIDIPMTE-UHFFFAOYSA-N	C23H24O6	CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC3=C(C=CC(=C3C2=O)O)O)O)C	4-prenylated xanthones	196.1878628
Gartanin|C10063	441.1554887	-1	[M+HCOO]-	OJXQLGQIDIPMTE-UHFFFAOYSA-N	C23H24O6	CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC3=C(C=CC(=C3C2=O)O)O)O)C	4-prenylated xanthones	195.9729449
Gentiacaulein|C10064	287.0560882	-1	[M-H]-	WYOSCUWDVFHQFY-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O	Xanthones	166.7120889
Gentiacaulein|C10064	309.0380882	-1	[M+Na-2H]-	WYOSCUWDVFHQFY-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O	Xanthones	166.0929539
Gentiacaulein|C10064	333.0615882	-1	[M+HCOO]-	WYOSCUWDVFHQFY-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O	Xanthones	165.5405743
Gentisein|C10065	243.0298734	-1	[M-H]-	JJUNZBRHHGLJQW-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	153.2943868
Gentisein|C10065	265.0118734	-1	[M+Na-2H]-	JJUNZBRHHGLJQW-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	152.5995769
Gentisein|C10065	289.0353734	-1	[M+HCOO]-	JJUNZBRHHGLJQW-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	151.9502147
Gentisin|C10066	257.0455235	-1	[M-H]-	XOXYHGOIRWABTC-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O	Xanthones	158.8822909
Gentisin|C10066	279.0275235	-1	[M+Na-2H]-	XOXYHGOIRWABTC-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O	Xanthones	158.1928535
Gentisin|C10066	303.0510235	-1	[M+HCOO]-	XOXYHGOIRWABTC-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O	Xanthones	157.5556309
Irisxanthone|C10067	435.0932616	-1	[M-H]-	MTQVPZUZBBTLNO-HSLVGEKZSA-N	C20H20O11	COC1=C(C=CC2=C1OC3=CC(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Xanthones	200.7140319
Irisxanthone|C10067	457.0752616	-1	[M+Na-2H]-	MTQVPZUZBBTLNO-HSLVGEKZSA-N	C20H20O11	COC1=C(C=CC2=C1OC3=CC(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Xanthones	201.2134636
Irisxanthone|C10067	481.0987616	-1	[M+HCOO]-	MTQVPZUZBBTLNO-HSLVGEKZSA-N	C20H20O11	COC1=C(C=CC2=C1OC3=CC(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Xanthones	201.9197214
6-Hydroxykaempferol|C10068	301.0353527	-1	[M-H]-	LFPHMXIOQBBTSS-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavonols	166.4556307
6-Hydroxykaempferol|C10068	323.0173527	-1	[M+Na-2H]-	LFPHMXIOQBBTSS-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavonols	165.768551
6-Hydroxykaempferol|C10068	347.0408527	-1	[M+HCOO]-	LFPHMXIOQBBTSS-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavonols	165.1490268
Isoathyriol|C10069	273.0404381	-1	[M-H]-	DHIJSMOHBJPOJU-UHFFFAOYSA-N	C14H10O6	COC1=C(C=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)O)O	Xanthones	160.9379481
Isoathyriol|C10069	295.0224381	-1	[M+Na-2H]-	DHIJSMOHBJPOJU-UHFFFAOYSA-N	C14H10O6	COC1=C(C=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)O)O	Xanthones	160.2363048
Isoathyriol|C10069	319.0459381	-1	[M+HCOO]-	DHIJSMOHBJPOJU-UHFFFAOYSA-N	C14H10O6	COC1=C(C=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)O)O	Xanthones	159.5879525
Isogentisin|C10070	257.0455235	-1	[M-H]-	FVIYCYAHKMJVJK-UHFFFAOYSA-N	C14H10O5	COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	158.8822909
Isogentisin|C10070	279.0275235	-1	[M+Na-2H]-	FVIYCYAHKMJVJK-UHFFFAOYSA-N	C14H10O5	COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	158.1928535
Isogentisin|C10070	303.0510235	-1	[M+HCOO]-	FVIYCYAHKMJVJK-UHFFFAOYSA-N	C14H10O5	COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	157.5556309
1-Isomangostin|C10071	409.1656388	-1	[M-H]-	JUHXHWKPHWGZKL-UHFFFAOYSA-N	C24H26O6	CC(=CCC1=C2C(=CC(=C1OC)O)OC3=CC(=C4CCC(OC4=C3C2=O)(C)C)O)C	8-prenylated xanthones	204.3065447
1-Isomangostin|C10071	431.1476388	-1	[M+Na-2H]-	JUHXHWKPHWGZKL-UHFFFAOYSA-N	C24H26O6	CC(=CCC1=C2C(=CC(=C1OC)O)OC3=CC(=C4CCC(OC4=C3C2=O)(C)C)O)C	8-prenylated xanthones	204.3556303
1-Isomangostin|C10071	455.1711388	-1	[M+HCOO]-	JUHXHWKPHWGZKL-UHFFFAOYSA-N	C24H26O6	CC(=CCC1=C2C(=CC(=C1OC)O)OC3=CC(=C4CCC(OC4=C3C2=O)(C)C)O)C	8-prenylated xanthones	204.5738268
6-Hydroxyluteolin|C10072	301.0353527	-1	[M-H]-	VYAKIUWQLHRZGK-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavones	166.4412767
6-Hydroxyluteolin|C10072	323.0173527	-1	[M+Na-2H]-	VYAKIUWQLHRZGK-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavones	165.7548132
6-Hydroxyluteolin|C10072	347.0408527	-1	[M+HCOO]-	VYAKIUWQLHRZGK-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavones	165.1359615
Jacareubin|C10074	325.0717383	-1	[M-H]-	UCLUVPCGXYTYEK-UHFFFAOYSA-N	C18H14O6	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C	Pyranoxanthones	178.2530769
Jacareubin|C10074	347.0537383	-1	[M+Na-2H]-	UCLUVPCGXYTYEK-UHFFFAOYSA-N	C18H14O6	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C	Pyranoxanthones	177.5181784
Jacareubin|C10074	371.0772383	-1	[M+HCOO]-	UCLUVPCGXYTYEK-UHFFFAOYSA-N	C18H14O6	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C	Pyranoxanthones	176.8564798
Lancerin|C10075	405.0826969	-1	[M-H]-	JUZGXATTXYZBGK-HBVDJMOISA-N	C19H18O10	C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Xanthones	194.0054408
Lancerin|C10075	427.0646969	-1	[M+Na-2H]-	JUZGXATTXYZBGK-HBVDJMOISA-N	C19H18O10	C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Xanthones	194.1422764
Lancerin|C10075	451.0881969	-1	[M+HCOO]-	JUZGXATTXYZBGK-HBVDJMOISA-N	C19H18O10	C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Xanthones	194.4489926
Macluraxanthone|C10076	393.1343386	-1	[M-H]-	XRVLGJCHUWXTDX-UHFFFAOYSA-N	C23H22O6	CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C	Pyranoxanthones	198.6078008
Macluraxanthone|C10076	415.1163386	-1	[M+Na-2H]-	XRVLGJCHUWXTDX-UHFFFAOYSA-N	C23H22O6	CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C	Pyranoxanthones	198.2855555
Macluraxanthone|C10076	439.1398386	-1	[M+HCOO]-	XRVLGJCHUWXTDX-UHFFFAOYSA-N	C23H22O6	CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C	Pyranoxanthones	198.090018
Mangiferin|C10077	421.0776115	-1	[M-H]-	AEDDIBAIWPIIBD-ZJKJAXBQSA-N	C19H18O11	C1=C2C(=CC(=C1O)O)OC3=CC(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Xanthones	196.0031985
Mangiferin|C10077	443.0596115	-1	[M+Na-2H]-	AEDDIBAIWPIIBD-ZJKJAXBQSA-N	C19H18O11	C1=C2C(=CC(=C1O)O)OC3=CC(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Xanthones	196.2621373
Mangiferin|C10077	467.0831115	-1	[M+HCOO]-	AEDDIBAIWPIIBD-ZJKJAXBQSA-N	C19H18O11	C1=C2C(=CC(=C1O)O)OC3=CC(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Xanthones	196.704284
Hypolaetin|C10078	301.0353527	-1	[M-H]-	ASOIXDIITRKTOX-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavones	165.9113468
Hypolaetin|C10078	323.0173527	-1	[M+Na-2H]-	ASOIXDIITRKTOX-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavones	165.1852963
Hypolaetin|C10078	347.0408527	-1	[M+HCOO]-	ASOIXDIITRKTOX-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavones	164.5220923
Isoetin|C10079	301.0353527	-1	[M-H]-	DSNIERNBMAVNJI-UHFFFAOYSA-N	C15H10O7	C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O	Flavones	165.896834
Isoetin|C10079	323.0173527	-1	[M+Na-2H]-	DSNIERNBMAVNJI-UHFFFAOYSA-N	C15H10O7	C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O	Flavones	165.1714043
Isoetin|C10079	347.0408527	-1	[M+HCOO]-	DSNIERNBMAVNJI-UHFFFAOYSA-N	C15H10O7	C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O	Flavones	164.5088778
Mangostin|C10080	409.1656388	-1	[M-H]-	GNRIZKKCNOBBMO-UHFFFAOYSA-N	C24H26O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)OC)CC=C(C)C)O)C	8-prenylated xanthones	200.525862
Mangostin|C10080	431.1476388	-1	[M+Na-2H]-	GNRIZKKCNOBBMO-UHFFFAOYSA-N	C24H26O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)OC)CC=C(C)C)O)C	8-prenylated xanthones	200.5826645
Mangostin|C10080	455.1711388	-1	[M+HCOO]-	GNRIZKKCNOBBMO-UHFFFAOYSA-N	C24H26O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)OC)CC=C(C)C)O)C	8-prenylated xanthones	200.8114481
Mesuaxanthone A|C10081	257.0455235	-1	[M-H]-	IQIGECASJMDDMD-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O	Xanthones	158.2297828
Mesuaxanthone A|C10081	279.0275235	-1	[M+Na-2H]-	IQIGECASJMDDMD-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O	Xanthones	157.525825
Mesuaxanthone A|C10081	303.0510235	-1	[M+HCOO]-	IQIGECASJMDDMD-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O	Xanthones	156.8715521
Mesuaxanthone B|C10082	243.0298734	-1	[M-H]-	QVQLOWQNIFSVLU-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C(=C(C=C3)O)O	Xanthones	152.3953531
Mesuaxanthone B|C10082	265.0118734	-1	[M+Na-2H]-	QVQLOWQNIFSVLU-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C(=C(C=C3)O)O	Xanthones	151.6702749
Mesuaxanthone B|C10082	289.0353734	-1	[M+HCOO]-	QVQLOWQNIFSVLU-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C(=C(C=C3)O)O	Xanthones	150.9866032
2-O-Methylswertianin|C10083	287.0560882	-1	[M-H]-	PUECEVJMPDNNHT-UHFFFAOYSA-N	C15H12O6	COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O	Xanthones	167.1900247
2-O-Methylswertianin|C10083	309.0380882	-1	[M+Na-2H]-	PUECEVJMPDNNHT-UHFFFAOYSA-N	C15H12O6	COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O	Xanthones	166.5898431
2-O-Methylswertianin|C10083	333.0615882	-1	[M+HCOO]-	PUECEVJMPDNNHT-UHFFFAOYSA-N	C15H12O6	COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O	Xanthones	166.0592949
Isorhamnetin|C10084	315.0510028	-1	[M-H]-	IZQSVPBOUDKVDZ-UHFFFAOYSA-N	C16H12O7	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	171.1481859
Isorhamnetin|C10084	337.0330028	-1	[M+Na-2H]-	IZQSVPBOUDKVDZ-UHFFFAOYSA-N	C16H12O7	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	170.5237901
Isorhamnetin|C10084	361.0565028	-1	[M+HCOO]-	IZQSVPBOUDKVDZ-UHFFFAOYSA-N	C16H12O7	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	169.9758997
Morellin|C10085	543.2388038	-1	[M-H]-	COQAPWLZSHQTKA-PYOCCJRJSA-N	C33H36O7	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6[C@@]4(O2)C(C5=O)(OC6(C)C)C/C=C(/C)\C=O)C	Pyranoxanthones	235.6312841
Morellin|C10085	565.2208038	-1	[M+Na-2H]-	COQAPWLZSHQTKA-PYOCCJRJSA-N	C33H36O7	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6[C@@]4(O2)C(C5=O)(OC6(C)C)C/C=C(/C)\C=O)C	Pyranoxanthones	237.5726465
Morellin|C10085	589.2443038	-1	[M+HCOO]-	COQAPWLZSHQTKA-PYOCCJRJSA-N	C33H36O7	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6[C@@]4(O2)C(C5=O)(OC6(C)C)C/C=C(/C)\C=O)C	Pyranoxanthones	239.8578982
Norathyriol|C10086	259.024788	-1	[M-H]-	ZHTQCPCDXKMMLU-UHFFFAOYSA-N	C13H8O6	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O	Xanthones	155.9204776
Norathyriol|C10086	281.006788	-1	[M+Na-2H]-	ZHTQCPCDXKMMLU-UHFFFAOYSA-N	C13H8O6	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O	Xanthones	155.2018018
Norathyriol|C10086	305.030288	-1	[M+HCOO]-	ZHTQCPCDXKMMLU-UHFFFAOYSA-N	C13H8O6	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O	Xanthones	154.5299346
Norlichexanthone|C10087	257.0455235	-1	[M-H]-	AQZHBCDRWFMXIN-UHFFFAOYSA-N	C14H10O5	CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	157.5269306
Norlichexanthone|C10087	279.0275235	-1	[M+Na-2H]-	AQZHBCDRWFMXIN-UHFFFAOYSA-N	C14H10O5	CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	156.8046073
Norlichexanthone|C10087	303.0510235	-1	[M+HCOO]-	AQZHBCDRWFMXIN-UHFFFAOYSA-N	C14H10O5	CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	156.129022
Norswertianin|C10088	259.024788	-1	[M-H]-	RVOUOPDWADMVBA-UHFFFAOYSA-N	C13H8O6	C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	155.9338773
Norswertianin|C10088	281.006788	-1	[M+Na-2H]-	RVOUOPDWADMVBA-UHFFFAOYSA-N	C13H8O6	C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	155.2145728
Norswertianin|C10088	305.030288	-1	[M+HCOO]-	RVOUOPDWADMVBA-UHFFFAOYSA-N	C13H8O6	C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	154.5420206
Norswertianolin|C10089	421.0776115	-1	[M-H]-	MYWLBRTZOYHDOU-FJMCMGCSSA-N	C19H18O11	C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Xanthones	191.7357765
Norswertianolin|C10089	443.0596115	-1	[M+Na-2H]-	MYWLBRTZOYHDOU-FJMCMGCSSA-N	C19H18O11	C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Xanthones	191.7386388
Norswertianolin|C10089	467.0831115	-1	[M+HCOO]-	MYWLBRTZOYHDOU-FJMCMGCSSA-N	C19H18O11	C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Xanthones	191.8917244
Psorospermin|C10090	339.0873884	-1	[M-H]-	BBNDPXOGORGETN-AUUYWEPGSA-N	C19H16O6	C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O	Xanthones	185.5340108
Psorospermin|C10090	361.0693884	-1	[M+Na-2H]-	BBNDPXOGORGETN-AUUYWEPGSA-N	C19H16O6	C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O	Xanthones	184.901481
Psorospermin|C10090	385.0928884	-1	[M+HCOO]-	BBNDPXOGORGETN-AUUYWEPGSA-N	C19H16O6	C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O	Xanthones	184.3554264
Swerchirin|C10091	287.0560882	-1	[M-H]-	GNSHHHWDGOHNPC-UHFFFAOYSA-N	C15H12O6	COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O	Xanthones	166.3309634
Swerchirin|C10091	309.0380882	-1	[M+Na-2H]-	GNSHHHWDGOHNPC-UHFFFAOYSA-N	C15H12O6	COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O	Xanthones	165.71442
Swerchirin|C10091	333.0615882	-1	[M+HCOO]-	GNSHHHWDGOHNPC-UHFFFAOYSA-N	C15H12O6	COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O	Xanthones	165.1637002
Swertianin|C10092	273.0404381	-1	[M-H]-	BDBVOZGRVBXANN-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O	Xanthones	161.5524066
Swertianin|C10092	295.0224381	-1	[M+Na-2H]-	BDBVOZGRVBXANN-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O	Xanthones	160.8663179
Swertianin|C10092	319.0459381	-1	[M+HCOO]-	BDBVOZGRVBXANN-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O	Xanthones	160.2361349
Swertianolin|C10093	435.0932616	-1	[M-H]-	XMVBNLMKPMPWAX-DIKOWXHZSA-N	C20H20O11	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Xanthones	196.2211131
Swertianolin|C10093	457.0752616	-1	[M+Na-2H]-	XMVBNLMKPMPWAX-DIKOWXHZSA-N	C20H20O11	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Xanthones	196.4843374
Swertianolin|C10093	481.0987616	-1	[M+HCOO]-	XMVBNLMKPMPWAX-DIKOWXHZSA-N	C20H20O11	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Xanthones	196.9241514
1,3,5-Trihydroxyxanthone|C10094	243.0298734	-1	[M-H]-	XESIWQIMUSNPRO-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	152.3807384
1,3,5-Trihydroxyxanthone|C10094	265.0118734	-1	[M+Na-2H]-	XESIWQIMUSNPRO-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	151.6562952
1,3,5-Trihydroxyxanthone|C10094	289.0353734	-1	[M+HCOO]-	XESIWQIMUSNPRO-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	150.9733155
Tripteroside|C10095	421.0776115	-1	[M-H]-	DSJIWZUDANJKCU-LQDZTQBFSA-N	C19H18O11	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Xanthones	191.7368865
Tripteroside|C10095	443.0596115	-1	[M+Na-2H]-	DSJIWZUDANJKCU-LQDZTQBFSA-N	C19H18O11	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Xanthones	191.7415539
Tripteroside|C10095	467.0831115	-1	[M+HCOO]-	DSJIWZUDANJKCU-LQDZTQBFSA-N	C19H18O11	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Xanthones	191.8966034
Isoscutellarein|C10097	285.0404381	-1	[M-H]-	NXHQVROAKYDSNW-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O	Flavones	163.2534277
Isoscutellarein|C10097	307.0224381	-1	[M+Na-2H]-	NXHQVROAKYDSNW-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O	Flavones	162.4928624
Isoscutellarein|C10097	331.0459381	-1	[M+HCOO]-	NXHQVROAKYDSNW-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O	Flavones	161.7888723
Kaempferide|C10098	299.0560882	-1	[M-H]-	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	C16H12O6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	168.79172
Kaempferide|C10098	321.0380882	-1	[M+Na-2H]-	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	C16H12O6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	168.1357992
Kaempferide|C10098	345.0615882	-1	[M+HCOO]-	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	C16H12O6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	167.5517583
Kuwanone G|C10099	691.2184623	-1	[M-H]-	APPXYONGBIXGRO-AIQWNVMPSA-N	C40H36O11	CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O	8-prenylated flavones	246.313228
Kuwanone G|C10099	713.2004623	-1	[M+Na-2H]-	APPXYONGBIXGRO-AIQWNVMPSA-N	C40H36O11	CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O	8-prenylated flavones	248.8772354
Kuwanone G|C10099	737.2239623	-1	[M+HCOO]-	APPXYONGBIXGRO-AIQWNVMPSA-N	C40H36O11	CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O	8-prenylated flavones	251.8388815
Kuwanone H|C10100	759.2810626	-1	[M-H]-	DKBPTKFKCCNXNH-QXGWMLRCSA-N	C45H44O11	CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O	8-prenylated flavones	252.7928899
Kuwanone H|C10100	781.2630626	-1	[M+Na-2H]-	DKBPTKFKCCNXNH-QXGWMLRCSA-N	C45H44O11	CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O	8-prenylated flavones	256.3178511
Kuwanone H|C10100	805.2865626	-1	[M+HCOO]-	DKBPTKFKCCNXNH-QXGWMLRCSA-N	C45H44O11	CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O	8-prenylated flavones	260.3173184
(-)-Usnic acid|C10101	343.082303	-1	[M-H]-	WEYVVCKOOFYHRW-GOSISDBHSA-N	C18H16O7	CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O	Acetophenones	183.0226254
(-)-Usnic acid|C10101	365.064303	-1	[M+Na-2H]-	WEYVVCKOOFYHRW-GOSISDBHSA-N	C18H16O7	CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O	Acetophenones	182.8743006
(-)-Usnic acid|C10101	389.087803	-1	[M+HCOO]-	WEYVVCKOOFYHRW-GOSISDBHSA-N	C18H16O7	CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O	Acetophenones	182.8501184
Lucenin-2|C10102	609.1460851	-1	[M-H]-	ZLPSOQFIIQIIAX-VQVVXJKKSA-N	C27H30O16	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	236.4290441
Lucenin-2|C10102	631.1280851	-1	[M+Na-2H]-	ZLPSOQFIIQIIAX-VQVVXJKKSA-N	C27H30O16	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	238.7403315
Lucenin-2|C10102	655.1515851	-1	[M+HCOO]-	ZLPSOQFIIQIIAX-VQVVXJKKSA-N	C27H30O16	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	241.4236547
Luteolin 7-O-(6''-malonylglucoside)|C10103	533.0936556	-1	[M-H]-	RNDGJCZQVKFBPI-ASDZUOGYSA-N	C24H22O14	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	213.7653244
Luteolin 7-O-(6''-malonylglucoside)|C10103	555.0756556	-1	[M+Na-2H]-	RNDGJCZQVKFBPI-ASDZUOGYSA-N	C24H22O14	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	215.0697519
Luteolin 7-O-(6''-malonylglucoside)|C10103	579.0991556	-1	[M+HCOO]-	RNDGJCZQVKFBPI-ASDZUOGYSA-N	C24H22O14	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	216.653482
6-Methoxyluteolin 7-rhamnoside|C10104	461.1089117	-1	[M-H]-	UXCXDWDJBSJZOU-CKPDRDNLSA-N	C22H22O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O	Flavonoid-7-O-glycosides	204.601413
6-Methoxyluteolin 7-rhamnoside|C10104	483.0909117	-1	[M+Na-2H]-	UXCXDWDJBSJZOU-CKPDRDNLSA-N	C22H22O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O	Flavonoid-7-O-glycosides	205.2632953
6-Methoxyluteolin 7-rhamnoside|C10104	507.1144117	-1	[M+HCOO]-	UXCXDWDJBSJZOU-CKPDRDNLSA-N	C22H22O11	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O	Flavonoid-7-O-glycosides	206.14506
Morin|C10105	301.0353527	-1	[M-H]-	YXOLAZRVSSWPPT-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	166.0397546
Morin|C10105	323.0173527	-1	[M+Na-2H]-	YXOLAZRVSSWPPT-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	165.3322828
Morin|C10105	347.0408527	-1	[M+HCOO]-	YXOLAZRVSSWPPT-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	164.6893496
Morusin|C10106	419.1499887	-1	[M-H]-	XFFOMNJIDRDDLQ-UHFFFAOYSA-N	C25H24O6	CC(=CCC1=C(OC2=C3C=CC(OC3=CC(=C2C1=O)O)(C)C)C4=C(C=C(C=C4)O)O)C	3-prenylated flavones	201.193383
Morusin|C10106	441.1319887	-1	[M+Na-2H]-	XFFOMNJIDRDDLQ-UHFFFAOYSA-N	C25H24O6	CC(=CCC1=C(OC2=C3C=CC(OC3=CC(=C2C1=O)O)(C)C)C4=C(C=C(C=C4)O)O)C	3-prenylated flavones	200.964258
Morusin|C10106	465.1554887	-1	[M+HCOO]-	XFFOMNJIDRDDLQ-UHFFFAOYSA-N	C25H24O6	CC(=CCC1=C(OC2=C3C=CC(OC3=CC(=C2C1=O)O)(C)C)C4=C(C=C(C=C4)O)O)C	3-prenylated flavones	200.8814697
Myricetin|C10107	317.0302674	-1	[M-H]-	IKMDFBPHZNJCSN-UHFFFAOYSA-N	C15H10O8	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	168.5663874
Myricetin|C10107	339.0122674	-1	[M+Na-2H]-	IKMDFBPHZNJCSN-UHFFFAOYSA-N	C15H10O8	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	167.8988276
Myricetin|C10107	363.0357674	-1	[M+HCOO]-	IKMDFBPHZNJCSN-UHFFFAOYSA-N	C15H10O8	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	167.3023969
Myricitrin|C10108	463.0881762	-1	[M-H]-	DCYOADKBABEMIQ-OWMUPTOHSA-N	C21H20O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O	Flavonoid-3-O-glycosides	202.9005839
Myricitrin|C10108	485.0701762	-1	[M+Na-2H]-	DCYOADKBABEMIQ-OWMUPTOHSA-N	C21H20O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O	Flavonoid-3-O-glycosides	203.3065721
Myricitrin|C10108	509.0936762	-1	[M+HCOO]-	DCYOADKBABEMIQ-OWMUPTOHSA-N	C21H20O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O	Flavonoid-3-O-glycosides	203.9066041
Neoschaftoside|C10110	563.1406058	-1	[M-H]-	MMDUKUSNQNWVET-LQYCTPBQSA-N	C26H28O14	C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O	Flavonoid 8-C-glycosides	227.9015946
Neoschaftoside|C10110	585.1226058	-1	[M+Na-2H]-	MMDUKUSNQNWVET-LQYCTPBQSA-N	C26H28O14	C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O	Flavonoid 8-C-glycosides	229.8007285
Neoschaftoside|C10110	609.1461058	-1	[M+HCOO]-	MMDUKUSNQNWVET-LQYCTPBQSA-N	C26H28O14	C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O	Flavonoid 8-C-glycosides	232.0384517
Nevadensin|C10111	343.082303	-1	[M-H]-	KRFBMPVGAYGGJE-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC	8-O-methylated flavonoids	181.8176927
Nevadensin|C10111	365.064303	-1	[M+Na-2H]-	KRFBMPVGAYGGJE-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC	8-O-methylated flavonoids	181.4846569
Nevadensin|C10111	389.087803	-1	[M+HCOO]-	KRFBMPVGAYGGJE-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC	8-O-methylated flavonoids	181.26584
Nobiletin|C10112	401.1241678	-1	[M-H]-	MRIAQLRQZPPODS-UHFFFAOYSA-N	C21H22O8	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	8-O-methylated flavonoids	199.735963
Nobiletin|C10112	423.1061678	-1	[M+Na-2H]-	MRIAQLRQZPPODS-UHFFFAOYSA-N	C21H22O8	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	8-O-methylated flavonoids	199.9733042
Nobiletin|C10112	447.1296678	-1	[M+HCOO]-	MRIAQLRQZPPODS-UHFFFAOYSA-N	C21H22O8	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	8-O-methylated flavonoids	200.3877129
Norwogonin|C10113	269.0455235	-1	[M-H]-	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O	Flavones	159.9548544
Norwogonin|C10113	291.0275235	-1	[M+Na-2H]-	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O	Flavones	159.1519481
Norwogonin|C10113	315.0510235	-1	[M+HCOO]-	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O	Flavones	158.3972562
Orientin|C10114	447.0932616	-1	[M-H]-	PLAPMLGJVGLZOV-VPRICQMDSA-N	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	204.7545221
Orientin|C10114	469.0752616	-1	[M+Na-2H]-	PLAPMLGJVGLZOV-VPRICQMDSA-N	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	205.4113573
Orientin|C10114	493.0987616	-1	[M+HCOO]-	PLAPMLGJVGLZOV-VPRICQMDSA-N	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	206.2930872
Oxyanin A|C10115	359.0772176	-1	[M-H]-	KGJTXYKKHKRNIM-UHFFFAOYSA-N	C18H16O8	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O	7-O-methylated flavonoids	184.3712886
Oxyanin A|C10115	381.0592176	-1	[M+Na-2H]-	KGJTXYKKHKRNIM-UHFFFAOYSA-N	C18H16O8	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O	7-O-methylated flavonoids	184.1075336
Oxyanin A|C10115	405.0827176	-1	[M+HCOO]-	KGJTXYKKHKRNIM-UHFFFAOYSA-N	C18H16O8	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O	7-O-methylated flavonoids	183.9654808
Oxyanin B|C10116	359.0772176	-1	[M-H]-	UQBUUCDVKDSHCE-UHFFFAOYSA-N	C18H16O8	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O	7-O-methylated flavonoids	184.4591503
Oxyanin B|C10116	381.0592176	-1	[M+Na-2H]-	UQBUUCDVKDSHCE-UHFFFAOYSA-N	C18H16O8	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O	7-O-methylated flavonoids	184.2189515
Oxyanin B|C10116	405.0827176	-1	[M+HCOO]-	UQBUUCDVKDSHCE-UHFFFAOYSA-N	C18H16O8	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O	7-O-methylated flavonoids	184.1025492
Pachypodol|C10117	343.082303	-1	[M-H]-	KQFUXLQBMQGNRT-UHFFFAOYSA-N	C18H16O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O	7-O-methylated flavonoids	181.6541036
Pachypodol|C10117	365.064303	-1	[M+Na-2H]-	KQFUXLQBMQGNRT-UHFFFAOYSA-N	C18H16O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O	7-O-methylated flavonoids	181.2672525
Pachypodol|C10117	389.087803	-1	[M+HCOO]-	KQFUXLQBMQGNRT-UHFFFAOYSA-N	C18H16O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O	7-O-methylated flavonoids	180.9876688
Patuletin|C10118	331.0459174	-1	[M-H]-	JMIFIYIEXODVTO-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	174.1501685
Patuletin|C10118	353.0279174	-1	[M+Na-2H]-	JMIFIYIEXODVTO-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	173.6145201
Patuletin|C10118	377.0514174	-1	[M+HCOO]-	JMIFIYIEXODVTO-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	173.1684046
Pedalitin|C10119	315.0510028	-1	[M-H]-	QWUHUBDKQQPMQG-UHFFFAOYSA-N	C16H12O7	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O	7-O-methylated flavonoids	171.307299
Pedalitin|C10119	337.0330028	-1	[M+Na-2H]-	QWUHUBDKQQPMQG-UHFFFAOYSA-N	C16H12O7	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O	7-O-methylated flavonoids	170.6839168
Pedalitin|C10119	361.0565028	-1	[M+HCOO]-	QWUHUBDKQQPMQG-UHFFFAOYSA-N	C16H12O7	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O	7-O-methylated flavonoids	170.1382808
Pinoquercetin|C10120	315.0510028	-1	[M-H]-	DTFXGVGIKNSCQQ-UHFFFAOYSA-N	C16H12O7	CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	171.1476224
Pinoquercetin|C10120	337.0330028	-1	[M+Na-2H]-	DTFXGVGIKNSCQQ-UHFFFAOYSA-N	C16H12O7	CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	170.4949546
Pinoquercetin|C10120	361.0565028	-1	[M+HCOO]-	DTFXGVGIKNSCQQ-UHFFFAOYSA-N	C16H12O7	CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	169.9173447
Primetin|C10121	253.0506089	-1	[M-H]-	KYLWJAUHHPTDDH-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O	Flavones	157.2014016
Primetin|C10121	275.0326089	-1	[M+Na-2H]-	KYLWJAUHHPTDDH-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O	Flavones	156.4092376
Primetin|C10121	299.0561089	-1	[M+HCOO]-	KYLWJAUHHPTDDH-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O	Flavones	155.6628535
Quercetagetin|C10122	317.0302674	-1	[M-H]-	ZVOLCUVKHLEPEV-UHFFFAOYSA-N	C15H10O8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O)O	Flavonols	168.9304775
Quercetagetin|C10122	339.0122674	-1	[M+Na-2H]-	ZVOLCUVKHLEPEV-UHFFFAOYSA-N	C15H10O8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O)O	Flavonols	168.2854302
Quercetagetin|C10122	363.0357674	-1	[M+HCOO]-	ZVOLCUVKHLEPEV-UHFFFAOYSA-N	C15H10O8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O)O	Flavonols	167.7147013
Adenocarpine|C10123	295.1815636	-1	[M-H]-	XNURMNJHFKSULV-DXRVJIQQSA-N	C19H24N2O	C1CCN[C@@H](C1)C2=CN(CCC2)C(=O)/C=C/C3=CC=CC=C3	Cinnamic acids and derivatives	177.4800738
Adenocarpine|C10123	317.1635636	-1	[M+Na-2H]-	XNURMNJHFKSULV-DXRVJIQQSA-N	C19H24N2O	C1CCN[C@@H](C1)C2=CN(CCC2)C(=O)/C=C/C3=CC=CC=C3	Cinnamic acids and derivatives	177.5854965
Adenocarpine|C10123	341.1870636	-1	[M+HCOO]-	XNURMNJHFKSULV-DXRVJIQQSA-N	C19H24N2O	C1CCN[C@@H](C1)C2=CN(CCC2)C(=O)/C=C/C3=CC=CC=C3	Cinnamic acids and derivatives	177.8380788
Alexine|C10124	188.0928081	-1	[M-H]-	AIQMLBKBQCVDEY-DWOUCZDBSA-N	C8H15NO4	C1CN2[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1O)O)O)CO	Pyrrolizidines	139.7501043
Alexine|C10124	210.0748081	-1	[M+Na-2H]-	AIQMLBKBQCVDEY-DWOUCZDBSA-N	C8H15NO4	C1CN2[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1O)O)O)CO	Pyrrolizidines	140.2224495
Alexine|C10124	234.0983081	-1	[M+HCOO]-	AIQMLBKBQCVDEY-DWOUCZDBSA-N	C8H15NO4	C1CN2[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1O)O)O)CO	Pyrrolizidines	140.8281301
Ammodendrine|C10125	207.1502634	-1	[M-H]-	APKLQIQRPUDADG-GFCCVEGCSA-N	C12H20N2O	CC(=O)N1CCCC(=C1)[C@H]2CCCCN2	Tetrahydropyridines	154.2907294
Ammodendrine|C10125	229.1322634	-1	[M+Na-2H]-	APKLQIQRPUDADG-GFCCVEGCSA-N	C12H20N2O	CC(=O)N1CCCC(=C1)[C@H]2CCCCN2	Tetrahydropyridines	154.6458587
Ammodendrine|C10125	253.1557634	-1	[M+HCOO]-	APKLQIQRPUDADG-GFCCVEGCSA-N	C12H20N2O	CC(=O)N1CCCC(=C1)[C@H]2CCCCN2	Tetrahydropyridines	155.1405514
Anatabine|C10126	159.0927485	-1	[M-H]-	SOPPBXUYQGUQHE-JTQLQIEISA-N	C10H12N2	C1C=CCN[C@@H]1C2=CN=CC=C2	Aralkylamines	137.8982317
Anatabine|C10126	181.0747485	-1	[M+Na-2H]-	SOPPBXUYQGUQHE-JTQLQIEISA-N	C10H12N2	C1C=CCN[C@@H]1C2=CN=CC=C2	Aralkylamines	138.5716423
Anatabine|C10126	205.0982485	-1	[M+HCOO]-	SOPPBXUYQGUQHE-JTQLQIEISA-N	C10H12N2	C1C=CCN[C@@H]1C2=CN=CC=C2	Aralkylamines	139.39432
Anibine|C10127	202.0509432	-1	[M-H]-	WOOQLVPKDONBEX-UHFFFAOYSA-N	C11H9NO3	COC1=CC(=O)OC(=C1)C2=CN=CC=C2	Pyranones and derivatives	143.7710992
Anibine|C10127	224.0329432	-1	[M+Na-2H]-	WOOQLVPKDONBEX-UHFFFAOYSA-N	C11H9NO3	COC1=CC(=O)OC(=C1)C2=CN=CC=C2	Pyranones and derivatives	143.7850355
Anibine|C10127	248.0564432	-1	[M+HCOO]-	WOOQLVPKDONBEX-UHFFFAOYSA-N	C11H9NO3	COC1=CC(=O)OC(=C1)C2=CN=CC=C2	Pyranones and derivatives	143.8979689
Arecaidine|C10128	140.0716787	-1	[M-H]-	DNJFTXKSFAMXQF-UHFFFAOYSA-N	C7H11NO2	CN1CCC=C(C1)C(=O)O	Alkaloids and derivatives	129.1417771
Arecaidine|C10128	162.0536787	-1	[M+Na-2H]-	DNJFTXKSFAMXQF-UHFFFAOYSA-N	C7H11NO2	CN1CCC=C(C1)C(=O)O	Alkaloids and derivatives	130.9604425
Arecaidine|C10128	186.0771787	-1	[M+HCOO]-	DNJFTXKSFAMXQF-UHFFFAOYSA-N	C7H11NO2	CN1CCC=C(C1)C(=O)O	Alkaloids and derivatives	133.0121717
Arecoline|C10129	154.0873288	-1	[M-H]-	HJJPJSXJAXAIPN-UHFFFAOYSA-N	C8H13NO2	CN1CCC=C(C1)C(=O)OC	Alkaloids and derivatives	134.6713693
Arecoline|C10129	176.0693288	-1	[M+Na-2H]-	HJJPJSXJAXAIPN-UHFFFAOYSA-N	C8H13NO2	CN1CCC=C(C1)C(=O)OC	Alkaloids and derivatives	136.2559488
Arecoline|C10129	200.0928288	-1	[M+HCOO]-	HJJPJSXJAXAIPN-UHFFFAOYSA-N	C8H13NO2	CN1CCC=C(C1)C(=O)OC	Alkaloids and derivatives	138.0595526
Astrocasine|C10130	309.1972137	-1	[M-H]-	SYCAKKSJEGVPOL-QXAKKESOSA-N	C20H26N2O	CN1CCCC[C@@H]1[C@H]2CC[C@@H]3C4=CC=CC=C4C=CC(=O)N3C2	Benzazepines	187.6257564
Astrocasine|C10130	331.1792137	-1	[M+Na-2H]-	SYCAKKSJEGVPOL-QXAKKESOSA-N	C20H26N2O	CN1CCCC[C@@H]1[C@H]2CC[C@@H]3C4=CC=CC=C4C=CC(=O)N3C2	Benzazepines	187.800875
Astrocasine|C10130	355.2027137	-1	[M+HCOO]-	SYCAKKSJEGVPOL-QXAKKESOSA-N	C20H26N2O	CN1CCCC[C@@H]1[C@H]2CC[C@@H]3C4=CC=CC=C4C=CC(=O)N3C2	Benzazepines	188.141808
Astrophylline|C10131	297.1972137	-1	[M-H]-	XIZYLQMCWHMQNP-ZHJNCLIFSA-N	C19H26N2O	C1CCN[C@@H](C1)[C@@H]2CCCN(C2)C(=O)/C=C\C3=CC=CC=C3	Cinnamic acids and derivatives	178.0493523
Astrophylline|C10131	319.1792137	-1	[M+Na-2H]-	XIZYLQMCWHMQNP-ZHJNCLIFSA-N	C19H26N2O	C1CCN[C@@H](C1)[C@@H]2CCCN(C2)C(=O)/C=C\C3=CC=CC=C3	Cinnamic acids and derivatives	178.2548686
Astrophylline|C10131	343.2027137	-1	[M+HCOO]-	XIZYLQMCWHMQNP-ZHJNCLIFSA-N	C19H26N2O	C1CCN[C@@H](C1)[C@@H]2CCCN(C2)C(=O)/C=C\C3=CC=CC=C3	Cinnamic acids and derivatives	178.6182059
Brunfelsamidine|C10133	108.0566973	-1	[M-H]-	QLILMARGWDFNHA-UHFFFAOYSA-N	C5H7N3	C1=CN=CC1=C(N)N	NA	116.3889956
Brunfelsamidine|C10133	130.0386973	-1	[M+Na-2H]-	QLILMARGWDFNHA-UHFFFAOYSA-N	C5H7N3	C1=CN=CC1=C(N)N	NA	118.9060264
Brunfelsamidine|C10133	154.0621973	-1	[M+HCOO]-	QLILMARGWDFNHA-UHFFFAOYSA-N	C5H7N3	C1=CN=CC1=C(N)N	NA	121.7042642
Buchananine|C10134	284.0775519	-1	[M-H]-	ASJDJBXXEHTEBW-GPTQDWHKSA-N	C12H15NO7	C1=CC(=CN=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O	Pyridinecarboxylic acids	163.2298837
Buchananine|C10134	306.0595519	-1	[M+Na-2H]-	ASJDJBXXEHTEBW-GPTQDWHKSA-N	C12H15NO7	C1=CC(=CN=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O	Pyridinecarboxylic acids	163.0523422
Buchananine|C10134	330.0830519	-1	[M+HCOO]-	ASJDJBXXEHTEBW-GPTQDWHKSA-N	C12H15NO7	C1=CC(=CN=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O	Pyridinecarboxylic acids	162.9740363
Carpaine|C10135	477.3697585	-1	[M-H]-	AMSCMASJCYVAIF-QCVMBYIASA-N	C28H50N2O4	C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C	Macrolides and analogues	220.8146091
Carpaine|C10135	499.3517585	-1	[M+Na-2H]-	AMSCMASJCYVAIF-QCVMBYIASA-N	C28H50N2O4	C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C	Macrolides and analogues	222.5568277
Carpaine|C10135	523.3752585	-1	[M+HCOO]-	AMSCMASJCYVAIF-QCVMBYIASA-N	C28H50N2O4	C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C	Macrolides and analogues	224.6341563
Cassine|C10136	296.2594796	-1	[M-H]-	QPRMGHKASRLPJP-FGTMMUONSA-N	C18H35NO2	C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O	Alkaloids and derivatives	182.0496294
Cassine|C10136	318.2414796	-1	[M+Na-2H]-	QPRMGHKASRLPJP-FGTMMUONSA-N	C18H35NO2	C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O	Alkaloids and derivatives	183.081808
Cassine|C10136	342.2649796	-1	[M+HCOO]-	QPRMGHKASRLPJP-FGTMMUONSA-N	C18H35NO2	C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O	Alkaloids and derivatives	184.3708613
Codonopsine|C10137	266.1397583	-1	[M-H]-	WCNPJVPXLWJQIR-HKSFMPNISA-N	C14H21NO4	C[C@@H]1[C@H]([C@@H]([C@H](N1C)C2=CC(=C(C=C2)OC)OC)O)O	Phenylpyrrolidines	166.9483245
Codonopsine|C10137	288.1217583	-1	[M+Na-2H]-	WCNPJVPXLWJQIR-HKSFMPNISA-N	C14H21NO4	C[C@@H]1[C@H]([C@@H]([C@H](N1C)C2=CC(=C(C=C2)OC)OC)O)O	Phenylpyrrolidines	167.2857345
Codonopsine|C10137	312.1452583	-1	[M+HCOO]-	WCNPJVPXLWJQIR-HKSFMPNISA-N	C14H21NO4	C[C@@H]1[C@H]([C@@H]([C@H](N1C)C2=CC(=C(C=C2)OC)OC)O)O	Phenylpyrrolidines	167.7768919
gamma-Coniceine|C10138	124.1131496	-1	[M-H]-	PQSOVRNZJIENNW-UHFFFAOYSA-N	C8H15N	CCCC1=NCCCC1	Tetrahydropyridines	132.6886841
gamma-Coniceine|C10138	146.0951496	-1	[M+Na-2H]-	PQSOVRNZJIENNW-UHFFFAOYSA-N	C8H15N	CCCC1=NCCCC1	Tetrahydropyridines	134.8333438
gamma-Coniceine|C10138	170.1186496	-1	[M+HCOO]-	PQSOVRNZJIENNW-UHFFFAOYSA-N	C8H15N	CCCC1=NCCCC1	Tetrahydropyridines	137.2488482
Cryptophorine|C10139	260.2019647	-1	[M-H]-	UIYRNLNPZZABGX-JSWQWYJJSA-N	C17H27NO	CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H](N1C)C)O	Piperidines	172.4196023
Cryptophorine|C10139	282.1839647	-1	[M+Na-2H]-	UIYRNLNPZZABGX-JSWQWYJJSA-N	C17H27NO	CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H](N1C)C)O	Piperidines	173.4441913
Cryptophorine|C10139	306.2074647	-1	[M+HCOO]-	UIYRNLNPZZABGX-JSWQWYJJSA-N	C17H27NO	CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H](N1C)C)O	Piperidines	174.7096972
Cucurbitine|C10140	129.0669276	-1	[M-H]-	DWAKXSZUASEUHH-RXMQYKEDSA-N	C5H10N2O2	C1CNC[C@]1(C(=O)O)N	L-alpha-amino acids	121.6399158
Cucurbitine|C10140	151.0489276	-1	[M+Na-2H]-	DWAKXSZUASEUHH-RXMQYKEDSA-N	C5H10N2O2	C1CNC[C@]1(C(=O)O)N	L-alpha-amino acids	123.7603178
Cucurbitine|C10140	175.0724276	-1	[M+HCOO]-	DWAKXSZUASEUHH-RXMQYKEDSA-N	C5H10N2O2	C1CNC[C@]1(C(=O)O)N	L-alpha-amino acids	126.132139
Deoxymannojirimycin|C10141	162.077158	-1	[M-H]-	LXBIFEVIBLOUGU-KVTDHHQDSA-N	C6H13NO4	C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O	Piperidines	130.2939588
Deoxymannojirimycin|C10141	184.059158	-1	[M+Na-2H]-	LXBIFEVIBLOUGU-KVTDHHQDSA-N	C6H13NO4	C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O	Piperidines	131.6256548
Deoxymannojirimycin|C10141	208.082658	-1	[M+HCOO]-	LXBIFEVIBLOUGU-KVTDHHQDSA-N	C6H13NO4	C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O	Piperidines	133.1536447
Dioscorine|C10142	220.134279	-1	[M-H]-	YBQKKTNDAXVYGX-WZRBSPASSA-N	C13H19NO2	CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C	Azaspirodecane derivatives	157.9358106
Dioscorine|C10142	242.116279	-1	[M+Na-2H]-	YBQKKTNDAXVYGX-WZRBSPASSA-N	C13H19NO2	CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C	Azaspirodecane derivatives	158.0360936
Dioscorine|C10142	266.139779	-1	[M+HCOO]-	YBQKKTNDAXVYGX-WZRBSPASSA-N	C13H19NO2	CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C	Azaspirodecane derivatives	158.2531317
DMDP|C10143	162.077158	-1	[M-H]-	PFYHYHZGDNWFIF-KVTDHHQDSA-N	C6H13NO4	C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O	Pyrrolidines	130.2781611
DMDP|C10143	184.059158	-1	[M+Na-2H]-	PFYHYHZGDNWFIF-KVTDHHQDSA-N	C6H13NO4	C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O	Pyrrolidines	131.6106146
DMDP|C10143	208.082658	-1	[M+HCOO]-	PFYHYHZGDNWFIF-KVTDHHQDSA-N	C6H13NO4	C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O	Pyrrolidines	133.1394283
Fagomine|C10144	146.0822434	-1	[M-H]-	YZNNBIPIQWYLDM-HSUXUTPPSA-N	C6H13NO3	C1CN[C@@H]([C@H]([C@@H]1O)O)CO	Piperidines	127.334396
Fagomine|C10144	168.0642434	-1	[M+Na-2H]-	YZNNBIPIQWYLDM-HSUXUTPPSA-N	C6H13NO3	C1CN[C@@H]([C@H]([C@@H]1O)O)CO	Piperidines	129.0252584
Fagomine|C10144	192.0877434	-1	[M+HCOO]-	YZNNBIPIQWYLDM-HSUXUTPPSA-N	C6H13NO3	C1CN[C@@H]([C@H]([C@@H]1O)O)CO	Piperidines	130.9403496
Funebrine|C10145	347.1612221	-1	[M-H]-	RYQKWJPWKLPCHJ-PVEDBRNASA-N	C18H24N2O5	C[C@@H]1[C@H](OC(=O)[C@H]1N=CC2=CC=C(N2C3[C@@H]([C@H](OC3=O)C)C)CO)C	Alpha amino acid esters	183.7268866
Funebrine|C10145	369.1432221	-1	[M+Na-2H]-	RYQKWJPWKLPCHJ-PVEDBRNASA-N	C18H24N2O5	C[C@@H]1[C@H](OC(=O)[C@H]1N=CC2=CC=C(N2C3[C@@H]([C@H](OC3=O)C)C)CO)C	Alpha amino acid esters	183.9209527
Funebrine|C10145	393.1667221	-1	[M+HCOO]-	RYQKWJPWKLPCHJ-PVEDBRNASA-N	C18H24N2O5	C[C@@H]1[C@H](OC(=O)[C@H]1N=CC2=CC=C(N2C3[C@@H]([C@H](OC3=O)C)C)CO)C	Alpha amino acid esters	184.2682802
Fusaric acid|C10146	178.0873288	-1	[M-H]-	DGMPVYSXXIOGJY-UHFFFAOYSA-N	C10H13NO2	CCCCC1=CN=C(C=C1)C(=O)O	5-alkyl-2-carboxypyrimidines	142.8729961
Fusaric acid|C10146	200.0693288	-1	[M+Na-2H]-	DGMPVYSXXIOGJY-UHFFFAOYSA-N	C10H13NO2	CCCCC1=CN=C(C=C1)C(=O)O	5-alkyl-2-carboxypyrimidines	143.7814439
Fusaric acid|C10146	224.0928288	-1	[M+HCOO]-	DGMPVYSXXIOGJY-UHFFFAOYSA-N	C10H13NO2	CCCCC1=CN=C(C=C1)C(=O)O	5-alkyl-2-carboxypyrimidines	144.8674997
Gerrardine|C10147	324.022563	-1	[M-H]-	BEZBZIDWLUURMB-VCACHIOZSA-N	C11H19NO2S4	CN1[C@H](CC[C@@H]1[C@H]2[C@H](CSS2)O)[C@H]3[C@H](CSS3)O	N-alkylpyrrolidines	176.551411
Gerrardine|C10147	346.004563	-1	[M+Na-2H]-	BEZBZIDWLUURMB-VCACHIOZSA-N	C11H19NO2S4	CN1[C@H](CC[C@@H]1[C@H]2[C@H](CSS2)O)[C@H]3[C@H](CSS3)O	N-alkylpyrrolidines	176.8258409
Gerrardine|C10147	370.028063	-1	[M+HCOO]-	BEZBZIDWLUURMB-VCACHIOZSA-N	C11H19NO2S4	CN1[C@H](CC[C@@H]1[C@H]2[C@H](CSS2)O)[C@H]3[C@H](CSS3)O	N-alkylpyrrolidines	177.2521134
Girgensonine|C10148	215.1189633	-1	[M-H]-	HNFAREZIVBKEJQ-UHFFFAOYSA-N	C13H16N2O	C1CCN(CC1)C(C#N)C2=CC=C(C=C2)O	1-hydroxy-2-unsubstituted benzenoids	153.8094263
Girgensonine|C10148	237.1009633	-1	[M+Na-2H]-	HNFAREZIVBKEJQ-UHFFFAOYSA-N	C13H16N2O	C1CCN(CC1)C(C#N)C2=CC=C(C=C2)O	1-hydroxy-2-unsubstituted benzenoids	154.0203347
Girgensonine|C10148	261.1244633	-1	[M+HCOO]-	HNFAREZIVBKEJQ-UHFFFAOYSA-N	C13H16N2O	C1CCN(CC1)C(C#N)C2=CC=C(C=C2)O	1-hydroxy-2-unsubstituted benzenoids	154.351655
Guvacine|C10149	126.0560286	-1	[M-H]-	QTDZOWFRBNTPQR-UHFFFAOYSA-N	C6H9NO2	C1CNCC(=C1)C(=O)O	Alkaloids and derivatives	124.7733927
Guvacine|C10149	148.0380286	-1	[M+Na-2H]-	QTDZOWFRBNTPQR-UHFFFAOYSA-N	C6H9NO2	C1CNCC(=C1)C(=O)O	Alkaloids and derivatives	126.8772161
Guvacine|C10149	172.0615286	-1	[M+HCOO]-	QTDZOWFRBNTPQR-UHFFFAOYSA-N	C6H9NO2	C1CNCC(=C1)C(=O)O	Alkaloids and derivatives	129.2340595
Harzianopyridone|C10150	280.1190229	-1	[M-H]-	FPYAYFJAGDIMEX-HQZHTGGTSA-N	C14H19NO5	C/C=C/C[C@@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O	Aryl alkyl ketones	168.166035
Harzianopyridone|C10150	302.1010229	-1	[M+Na-2H]-	FPYAYFJAGDIMEX-HQZHTGGTSA-N	C14H19NO5	C/C=C/C[C@@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O	Aryl alkyl ketones	168.5700014
Harzianopyridone|C10150	326.1245229	-1	[M+HCOO]-	FPYAYFJAGDIMEX-HQZHTGGTSA-N	C14H19NO5	C/C=C/C[C@@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O	Aryl alkyl ketones	169.1391497
3-Hydroxystachydrine|C10151	158.0822434	-1	[M-H]-	DJMIFDZBCUUQJN-GDVGLLTNSA-N	C7H13NO3	C[N+]1(CCC([C@H]1C(=O)[O-])O)C	Proline and derivatives	138.5882204
3-Hydroxystachydrine|C10151	180.0642434	-1	[M+Na-2H]-	DJMIFDZBCUUQJN-GDVGLLTNSA-N	C7H13NO3	C[N+]1(CCC([C@H]1C(=O)[O-])O)C	Proline and derivatives	139.8266282
3-Hydroxystachydrine|C10151	204.0877434	-1	[M+HCOO]-	DJMIFDZBCUUQJN-GDVGLLTNSA-N	C7H13NO3	C[N+]1(CCC([C@H]1C(=O)[O-])O)C	Proline and derivatives	141.233426
(-)-Hygroline|C10152	142.1237143	-1	[M-H]-	CWMYODFAUAJKIV-HTQZYQBOSA-N	C8H17NO	C[C@H](C[C@H]1CCCN1C)O	N-alkylpyrrolidines	134.4469397
(-)-Hygroline|C10152	164.1057143	-1	[M+Na-2H]-	CWMYODFAUAJKIV-HTQZYQBOSA-N	C8H17NO	C[C@H](C[C@H]1CCCN1C)O	N-alkylpyrrolidines	136.3544643
(-)-Hygroline|C10152	188.1292143	-1	[M+HCOO]-	CWMYODFAUAJKIV-HTQZYQBOSA-N	C8H17NO	C[C@H](C[C@H]1CCCN1C)O	N-alkylpyrrolidines	138.5133324
Isolobinine|C10153	286.1812292	-1	[M-H]-	SEUNPTJHBYYPOX-GARXDOFDSA-N	C18H25NO2	CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O	Alkyl-phenylketones	178.4647152
Isolobinine|C10153	308.1632292	-1	[M+Na-2H]-	SEUNPTJHBYYPOX-GARXDOFDSA-N	C18H25NO2	CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O	Alkyl-phenylketones	178.9970484
Isolobinine|C10153	332.1867292	-1	[M+HCOO]-	SEUNPTJHBYYPOX-GARXDOFDSA-N	C18H25NO2	CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O	Alkyl-phenylketones	179.7250033
Juliflorine|C10154	628.5786292	-1	[M-H]-	JOTBJXJGDRSICD-TWELVPRFSA-N	C40H75N3O2	C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O	Alkaloids and derivatives	241.9244126
Juliflorine|C10154	650.5606292	-1	[M+Na-2H]-	JOTBJXJGDRSICD-TWELVPRFSA-N	C40H75N3O2	C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O	Alkaloids and derivatives	246.8379891
Juliflorine|C10154	674.5841292	-1	[M+HCOO]-	JOTBJXJGDRSICD-TWELVPRFSA-N	C40H75N3O2	C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O	Alkaloids and derivatives	252.3352148
Lentiginosine|C10155	156.1029788	-1	[M-H]-	SQECYPINZNWUTE-FXQIFTODSA-N	C8H15NO2	C1CCN2C[C@@H]([C@H]([C@@H]2C1)O)O	Indolizidines	134.6249285
Lentiginosine|C10155	178.0849788	-1	[M+Na-2H]-	SQECYPINZNWUTE-FXQIFTODSA-N	C8H15NO2	C1CCN2C[C@@H]([C@H]([C@@H]2C1)O)O	Indolizidines	135.5933613
Lentiginosine|C10155	202.1084788	-1	[M+HCOO]-	SQECYPINZNWUTE-FXQIFTODSA-N	C8H15NO2	C1CCN2C[C@@H]([C@H]([C@@H]2C1)O)O	Indolizidines	136.7320034
Lobelanidine|C10156	338.2125294	-1	[M-H]-	OWGJQNXIWMMDTH-COPRSSIGSA-N	C22H29NO2	CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O	Aralkylamines	193.122618
Lobelanidine|C10156	360.1945294	-1	[M+Na-2H]-	OWGJQNXIWMMDTH-COPRSSIGSA-N	C22H29NO2	CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O	Aralkylamines	193.9271228
Lobelanidine|C10156	384.2180294	-1	[M+HCOO]-	OWGJQNXIWMMDTH-COPRSSIGSA-N	C22H29NO2	CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O	Aralkylamines	194.9681622
Lobelanine|C10157	334.1812292	-1	[M-H]-	IDEMKXUAULKYJV-BGYRXZFFSA-N	C22H25NO2	CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3	Alkyl-phenylketones	191.393198
Lobelanine|C10157	356.1632292	-1	[M+Na-2H]-	IDEMKXUAULKYJV-BGYRXZFFSA-N	C22H25NO2	CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3	Alkyl-phenylketones	191.8746116
Lobelanine|C10157	380.1867292	-1	[M+HCOO]-	IDEMKXUAULKYJV-BGYRXZFFSA-N	C22H25NO2	CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3	Alkyl-phenylketones	192.5610915
Mearsine|C10158	150.0924141	-1	[M-H]-	XWZBTIGBVQYTRB-UHFFFAOYSA-N	C9H13NO	CC1CC2CC(=O)C1C(=N2)C	Tetrahydropyridines	134.1145238
Mearsine|C10158	172.0744141	-1	[M+Na-2H]-	XWZBTIGBVQYTRB-UHFFFAOYSA-N	C9H13NO	CC1CC2CC(=O)C1C(=N2)C	Tetrahydropyridines	135.2066971
Mearsine|C10158	196.0979141	-1	[M+HCOO]-	XWZBTIGBVQYTRB-UHFFFAOYSA-N	C9H13NO	CC1CC2CC(=O)C1C(=N2)C	Tetrahydropyridines	136.4738005
Methylconiine|C10159	140.1444498	-1	[M-H]-	CUBHREGSQFAWDJ-VIFPVBQESA-N	C9H19N	CCC[C@H]1CCCCN1C	Alkaloids and derivatives	138.0529564
Methylconiine|C10159	162.1264498	-1	[M+Na-2H]-	CUBHREGSQFAWDJ-VIFPVBQESA-N	C9H19N	CCC[C@H]1CCCCN1C	Alkaloids and derivatives	139.9741374
Methylconiine|C10159	186.1499498	-1	[M+HCOO]-	CUBHREGSQFAWDJ-VIFPVBQESA-N	C9H19N	CCC[C@H]1CCCCN1C	Alkaloids and derivatives	142.153559
Myosmine|C10160	145.0770984	-1	[M-H]-	DPNGWXJMIILTBS-UHFFFAOYSA-N	C9H10N2	C1CC(=NC1)C2=CN=CC=C2	Pyridines and derivatives	132.9815911
Myosmine|C10160	167.0590984	-1	[M+Na-2H]-	DPNGWXJMIILTBS-UHFFFAOYSA-N	C9H10N2	C1CC(=NC1)C2=CN=CC=C2	Pyridines and derivatives	133.8718152
Myosmine|C10160	191.0825984	-1	[M+HCOO]-	DPNGWXJMIILTBS-UHFFFAOYSA-N	C9H10N2	C1CC(=NC1)C2=CN=CC=C2	Pyridines and derivatives	134.922249
Nicotyrine|C10161	157.0770984	-1	[M-H]-	RYFOJXFXERAMLS-UHFFFAOYSA-N	C10H10N2	CN1C=CC=C1C2=CN=CC=C2	Pyridines and derivatives	133.9009471
Nicotyrine|C10161	179.0590984	-1	[M+Na-2H]-	RYFOJXFXERAMLS-UHFFFAOYSA-N	C10H10N2	CN1C=CC=C1C2=CN=CC=C2	Pyridines and derivatives	134.505448
Nicotyrine|C10161	203.0825984	-1	[M+HCOO]-	RYFOJXFXERAMLS-UHFFFAOYSA-N	C10H10N2	CN1C=CC=C1C2=CN=CC=C2	Pyridines and derivatives	135.2475347
Nigrifactin|C10162	174.1287997	-1	[M-H]-	DHQABWCNLXWKMG-ILWUCBPQSA-N	C12H17N	C/C=C/C=C/C=C/C1=NCCCC1	Tetrahydropyridines	146.8663692
Nigrifactin|C10162	196.1107997	-1	[M+Na-2H]-	DHQABWCNLXWKMG-ILWUCBPQSA-N	C12H17N	C/C=C/C=C/C=C/C1=NCCCC1	Tetrahydropyridines	147.8735905
Nigrifactin|C10162	220.1342997	-1	[M+HCOO]-	DHQABWCNLXWKMG-ILWUCBPQSA-N	C12H17N	C/C=C/C=C/C=C/C1=NCCCC1	Tetrahydropyridines	149.0789988
Nitramine|C10163	168.1393644	-1	[M-H]-	POCJOGNVFHPZNS-ZJUUUORDSA-N	C10H19NO	C1CC[C@@]2(CCCNC2)[C@@H](C1)O	Azaspirodecane derivatives	141.8072692
Nitramine|C10163	190.1213644	-1	[M+Na-2H]-	POCJOGNVFHPZNS-ZJUUUORDSA-N	C10H19NO	C1CC[C@@]2(CCCNC2)[C@@H](C1)O	Azaspirodecane derivatives	142.6408936
Nitramine|C10163	214.1448644	-1	[M+HCOO]-	POCJOGNVFHPZNS-ZJUUUORDSA-N	C10H19NO	C1CC[C@@]2(CCCNC2)[C@@H](C1)O	Azaspirodecane derivatives	143.6386945
Picolinic acid|C10164	122.0247284	-1	[M-H]-	SIOXPEMLGUPBBT-UHFFFAOYSA-N	C6H5NO2	C1=CC=NC(=C1)C(=O)O	Pyridinecarboxylic acids	120.4216549
Picolinic acid|C10164	144.0067284	-1	[M+Na-2H]-	SIOXPEMLGUPBBT-UHFFFAOYSA-N	C6H5NO2	C1=CC=NC(=C1)C(=O)O	Pyridinecarboxylic acids	122.3709249
Picolinic acid|C10164	168.0302284	-1	[M+HCOO]-	SIOXPEMLGUPBBT-UHFFFAOYSA-N	C6H5NO2	C1=CC=NC(=C1)C(=O)O	Pyridinecarboxylic acids	124.5576695
Pinidine|C10165	138.1287997	-1	[M-H]-	CXQRNYIKPJXYLU-ZHBVTVBMSA-N	C9H17N	C/C=C/[C@H]1CCC[C@H](N1)C	Piperidines	136.837327
Pinidine|C10165	160.1107997	-1	[M+Na-2H]-	CXQRNYIKPJXYLU-ZHBVTVBMSA-N	C9H17N	C/C=C/[C@H]1CCC[C@H](N1)C	Piperidines	138.6919233
Pinidine|C10165	184.1342997	-1	[M+HCOO]-	CXQRNYIKPJXYLU-ZHBVTVBMSA-N	C9H17N	C/C=C/[C@H]1CCC[C@H](N1)C	Piperidines	140.7989084
Piplartine|C10166	316.1190229	-1	[M-H]-	VABYUUZNAVQNPG-BQYQJAHWSA-N	C17H19NO5	COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O	Cinnamic acids and derivatives	177.4501449
Piplartine|C10166	338.1010229	-1	[M+Na-2H]-	VABYUUZNAVQNPG-BQYQJAHWSA-N	C17H19NO5	COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O	Cinnamic acids and derivatives	177.5626713
Piplartine|C10166	362.1245229	-1	[M+HCOO]-	VABYUUZNAVQNPG-BQYQJAHWSA-N	C17H19NO5	COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O	Cinnamic acids and derivatives	177.8158838
(+)-Prosopinine|C10167	312.2543943	-1	[M-H]-	KYBOBXNXZQTAKA-NXHRZFHOSA-N	C18H35NO3	CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H](N1)CO)O	Alkaloids and derivatives	184.5116916
(+)-Prosopinine|C10167	334.2363943	-1	[M+Na-2H]-	KYBOBXNXZQTAKA-NXHRZFHOSA-N	C18H35NO3	CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H](N1)CO)O	Alkaloids and derivatives	185.4912286
(+)-Prosopinine|C10167	358.2598943	-1	[M+HCOO]-	KYBOBXNXZQTAKA-NXHRZFHOSA-N	C18H35NO3	CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H](N1)CO)O	Alkaloids and derivatives	186.7246484
Pseudoconhydrine|C10168	142.1237143	-1	[M-H]-	BQSAUYXITCMAKS-YUMQZZPRSA-N	C8H17NO	CCC[C@H]1CC[C@@H](CN1)O	Alkaloids and derivatives	134.9550793
Pseudoconhydrine|C10168	164.1057143	-1	[M+Na-2H]-	BQSAUYXITCMAKS-YUMQZZPRSA-N	C8H17NO	CCC[C@H]1CC[C@@H](CN1)O	Alkaloids and derivatives	136.7253913
Pseudoconhydrine|C10168	188.1292143	-1	[M+HCOO]-	BQSAUYXITCMAKS-YUMQZZPRSA-N	C8H17NO	CCC[C@H]1CC[C@@H](CN1)O	Alkaloids and derivatives	138.7388766
Ruspolinone|C10169	248.1291936	-1	[M-H]-	TYXKSMFICLVQCO-UHFFFAOYSA-N	C14H19NO3	COC1=C(C=C(C=C1)C(=O)CC2CCCN2)OC	Alkyl-phenylketones	163.5604726
Ruspolinone|C10169	270.1111936	-1	[M+Na-2H]-	TYXKSMFICLVQCO-UHFFFAOYSA-N	C14H19NO3	COC1=C(C=C(C=C1)C(=O)CC2CCCN2)OC	Alkyl-phenylketones	163.820602
Ruspolinone|C10169	294.1346936	-1	[M+HCOO]-	TYXKSMFICLVQCO-UHFFFAOYSA-N	C14H19NO3	COC1=C(C=C(C=C1)C(=O)CC2CCCN2)OC	Alkyl-phenylketones	164.2261385
Santiaguine|C10170	591.3704272	-1	[M-H]-	OHNNTQXKHRISJP-AAGWKZJCSA-N	C38H48N4O2	C1CCN[C@H](C1)C2=CN(CCC2)C(=O)C3C(C(C3C4=CC=CC=C4)C(=O)N5CCCC(=C5)[C@H]6CCCCN6)C7=CC=CC=C7	Tetrahydropyridines	212.4401103
Santiaguine|C10170	613.3524272	-1	[M+Na-2H]-	OHNNTQXKHRISJP-AAGWKZJCSA-N	C38H48N4O2	C1CCN[C@H](C1)C2=CN(CCC2)C(=O)C3C(C(C3C4=CC=CC=C4)C(=O)N5CCCC(=C5)[C@H]6CCCCN6)C7=CC=CC=C7	Tetrahydropyridines	215.2705155
Santiaguine|C10170	637.3759272	-1	[M+HCOO]-	OHNNTQXKHRISJP-AAGWKZJCSA-N	C38H48N4O2	C1CCN[C@H](C1)C2=CN(CCC2)C(=O)C3C(C(C3C4=CC=CC=C4)C(=O)N5CCCC(=C5)[C@H]6CCCCN6)C7=CC=CC=C7	Tetrahydropyridines	218.5137852
(-)-Sedamine|C10171	218.1550145	-1	[M-H]-	GOWRYACIDZSIHI-KBPBESRZSA-N	C14H21NO	CN1CCCC[C@H]1C[C@@H](C2=CC=CC=C2)O	Aralkylamines	159.5013641
(-)-Sedamine|C10171	240.1370145	-1	[M+Na-2H]-	GOWRYACIDZSIHI-KBPBESRZSA-N	C14H21NO	CN1CCCC[C@H]1C[C@@H](C2=CC=CC=C2)O	Aralkylamines	159.9413434
(-)-Sedamine|C10171	264.1605145	-1	[M+HCOO]-	GOWRYACIDZSIHI-KBPBESRZSA-N	C14H21NO	CN1CCCC[C@H]1C[C@@H](C2=CC=CC=C2)O	Aralkylamines	160.5389189
Stachydrine|C10172	142.0873288	-1	[M-H]-	CMUNUTVVOOHQPW-LURJTMIESA-N	C7H13NO2	C[N+]1(CCC[C@H]1C(=O)[O-])C	Proline and derivatives	136.7171926
Stachydrine|C10172	164.0693288	-1	[M+Na-2H]-	CMUNUTVVOOHQPW-LURJTMIESA-N	C7H13NO2	C[N+]1(CCC[C@H]1C(=O)[O-])C	Proline and derivatives	138.2017007
Stachydrine|C10172	188.0928288	-1	[M+HCOO]-	CMUNUTVVOOHQPW-LURJTMIESA-N	C7H13NO2	C[N+]1(CCC[C@H]1C(=O)[O-])C	Proline and derivatives	139.8749277
Swainsonine|C10173	172.0978935	-1	[M-H]-	FXUAIOOAOAVCGD-WCTZXXKLSA-N	C8H15NO3	C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O	Indolizidines	136.6672526
Swainsonine|C10173	194.0798935	-1	[M+Na-2H]-	FXUAIOOAOAVCGD-WCTZXXKLSA-N	C8H15NO3	C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O	Indolizidines	137.371206
Swainsonine|C10173	218.1033935	-1	[M+HCOO]-	FXUAIOOAOAVCGD-WCTZXXKLSA-N	C8H15NO3	C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O	Indolizidines	138.2247543
Piperyline|C10174	270.1135435	-1	[M-H]-	GQIJYUMTOUBHSH-IJIVKGSJSA-N	C16H17NO3	C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Benzodioxoles	169.0230661
Piperyline|C10174	292.0955435	-1	[M+Na-2H]-	GQIJYUMTOUBHSH-IJIVKGSJSA-N	C16H17NO3	C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Benzodioxoles	168.7996774
Piperyline|C10174	316.1190435	-1	[M+HCOO]-	GQIJYUMTOUBHSH-IJIVKGSJSA-N	C16H17NO3	C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Benzodioxoles	168.6820125
Quercetin 3-(2G-xylosylrutinoside)|C10175	741.1883439	-1	[M-H]-	RLTNQOUWXZXZCS-VMMUDTPISA-N	C32H38O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O	Flavonoid-3-O-glycosides	248.6972064
Quercetin 3-(2G-xylosylrutinoside)|C10175	763.1703439	-1	[M+Na-2H]-	RLTNQOUWXZXZCS-VMMUDTPISA-N	C32H38O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O	Flavonoid-3-O-glycosides	252.1300224
Quercetin 3-(2G-xylosylrutinoside)|C10175	787.1938439	-1	[M+HCOO]-	RLTNQOUWXZXZCS-VMMUDTPISA-N	C32H38O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O	Flavonoid-3-O-glycosides	256.0041943
Rhamnetin|C10176	315.0510028	-1	[M-H]-	JGUZGNYPMHHYRK-UHFFFAOYSA-N	C16H12O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O	Flavonols	171.307299
Rhamnetin|C10176	337.0330028	-1	[M+Na-2H]-	JGUZGNYPMHHYRK-UHFFFAOYSA-N	C16H12O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O	Flavonols	170.6839168
Rhamnetin|C10176	361.0565028	-1	[M+HCOO]-	JGUZGNYPMHHYRK-UHFFFAOYSA-N	C16H12O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O	Flavonols	170.1382808
Robinetin|C10177	301.0353527	-1	[M-H]-	SOEDEYVDCDYMMH-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O	Flavonols	165.9113468
Robinetin|C10177	323.0173527	-1	[M+Na-2H]-	SOEDEYVDCDYMMH-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O	Flavonols	165.1852963
Robinetin|C10177	347.0408527	-1	[M+HCOO]-	SOEDEYVDCDYMMH-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O	Flavonols	164.5220923
Robinin|C10178	739.2090794	-1	[M-H]-	PEFASEPMJYRQBW-HKWQTAEVSA-N	C33H40O19	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	247.3258482
Robinin|C10178	761.1910794	-1	[M+Na-2H]-	PEFASEPMJYRQBW-HKWQTAEVSA-N	C33H40O19	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	251.1196951
Robinin|C10178	785.2145794	-1	[M+HCOO]-	PEFASEPMJYRQBW-HKWQTAEVSA-N	C33H40O19	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	255.3826392
Robustaflavone|C10179	537.0826969	-1	[M-H]-	BORWSEZUWHQTOK-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	Biflavonoids and polyflavonoids	214.6279137
Robustaflavone|C10179	559.0646969	-1	[M+Na-2H]-	BORWSEZUWHQTOK-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	Biflavonoids and polyflavonoids	215.5942036
Robustaflavone|C10179	583.0881969	-1	[M+HCOO]-	BORWSEZUWHQTOK-UHFFFAOYSA-N	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	Biflavonoids and polyflavonoids	216.8276416
Santin|C10180	343.082303	-1	[M-H]-	DWZAJFZEYZIHPO-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC)O)OC	6-O-methylated flavonoids	181.9254224
Santin|C10180	365.064303	-1	[M+Na-2H]-	DWZAJFZEYZIHPO-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC)O)OC	6-O-methylated flavonoids	181.6192999
Santin|C10180	389.087803	-1	[M+HCOO]-	DWZAJFZEYZIHPO-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC)O)OC	6-O-methylated flavonoids	181.4298077
Sciadopitysin|C10182	579.1296472	-1	[M-H]-	YCXRBCHEOFVYEN-UHFFFAOYSA-N	C33H24O10	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC	Biflavonoids and polyflavonoids	221.8730297
Sciadopitysin|C10182	601.1116472	-1	[M+Na-2H]-	YCXRBCHEOFVYEN-UHFFFAOYSA-N	C33H24O10	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC	Biflavonoids and polyflavonoids	223.4128452
Sciadopitysin|C10182	625.1351472	-1	[M+HCOO]-	YCXRBCHEOFVYEN-UHFFFAOYSA-N	C33H24O10	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC	Biflavonoids and polyflavonoids	225.2717352
Scullcapflavone II|C10183	373.0928677	-1	[M-H]-	GMQFOKBGMKVUQZ-UHFFFAOYSA-N	C19H18O8	COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)OC)OC)O	8-O-methylated flavonoids	189.6266491
Scullcapflavone II|C10183	395.0748677	-1	[M+Na-2H]-	GMQFOKBGMKVUQZ-UHFFFAOYSA-N	C19H18O8	COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)OC)OC)O	8-O-methylated flavonoids	189.4791041
Scullcapflavone II|C10183	419.0983677	-1	[M+HCOO]-	GMQFOKBGMKVUQZ-UHFFFAOYSA-N	C19H18O8	COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)OC)OC)O	8-O-methylated flavonoids	189.4661222
Scutellarein|C10184	285.0404381	-1	[M-H]-	JVXZRQGOGOXCEC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O	Flavones	163.8732501
Scutellarein|C10184	307.0224381	-1	[M+Na-2H]-	JVXZRQGOGOXCEC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O	Flavones	163.1521692
Scutellarein|C10184	331.0459381	-1	[M+HCOO]-	JVXZRQGOGOXCEC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O	Flavones	162.4924471
Sexangularetin|C10185	315.0510028	-1	[M-H]-	AZFYHRHUTXBGJS-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O	Flavonols	171.0233968
Sexangularetin|C10185	337.0330028	-1	[M+Na-2H]-	AZFYHRHUTXBGJS-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O	Flavonols	170.3766452
Sexangularetin|C10185	361.0565028	-1	[M+HCOO]-	AZFYHRHUTXBGJS-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O	Flavonols	169.8043766
Sinensetin|C10186	371.1136031	-1	[M-H]-	LKMNXYDUQXAUCZ-UHFFFAOYSA-N	C20H20O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC	7-O-methylated flavonoids	191.9750881
Sinensetin|C10186	393.0956031	-1	[M+Na-2H]-	LKMNXYDUQXAUCZ-UHFFFAOYSA-N	C20H20O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC	7-O-methylated flavonoids	191.9545069
Sinensetin|C10186	417.1191031	-1	[M+HCOO]-	LKMNXYDUQXAUCZ-UHFFFAOYSA-N	C20H20O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC	7-O-methylated flavonoids	192.0832329
Swertiajaponin|C10187	461.1089117	-1	[M-H]-	DLVLXOYLQKCAME-DGHBBABESA-N	C22H22O11	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Flavonoid C-glycosides	208.3781097
Swertiajaponin|C10187	483.0909117	-1	[M+Na-2H]-	DLVLXOYLQKCAME-DGHBBABESA-N	C22H22O11	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Flavonoid C-glycosides	209.3721392
Swertiajaponin|C10187	507.1144117	-1	[M+HCOO]-	DLVLXOYLQKCAME-DGHBBABESA-N	C22H22O11	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Flavonoid C-glycosides	210.6242061
Tamarixetin|C10188	315.0510028	-1	[M-H]-	FPLMIPQZHHQWHN-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	171.4362341
Tamarixetin|C10188	337.0330028	-1	[M+Na-2H]-	FPLMIPQZHHQWHN-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	170.8348855
Tamarixetin|C10188	361.0565028	-1	[M+HCOO]-	FPLMIPQZHHQWHN-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	170.313279
Tambulin|C10189	343.082303	-1	[M-H]-	KAPZSMYEZDLAFB-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O	Flavonols	181.7346122
Tambulin|C10189	365.064303	-1	[M+Na-2H]-	KAPZSMYEZDLAFB-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O	Flavonols	181.3742496
Tambulin|C10189	389.087803	-1	[M+HCOO]-	KAPZSMYEZDLAFB-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O	Flavonols	181.1246121
Tangeretin|C10190	371.1136031	-1	[M-H]-	ULSUXBXHSYSGDT-UHFFFAOYSA-N	C20H20O7	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	191.8668883
Tangeretin|C10190	393.0956031	-1	[M+Na-2H]-	ULSUXBXHSYSGDT-UHFFFAOYSA-N	C20H20O7	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	191.8146623
Tangeretin|C10190	417.1191031	-1	[M+HCOO]-	ULSUXBXHSYSGDT-UHFFFAOYSA-N	C20H20O7	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	191.9089489
Thymonin|C10191	359.0772176	-1	[M-H]-	BAIRXMVFPKLWSE-UHFFFAOYSA-N	C18H16O8	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)O)OC)OC)O	8-O-methylated flavonoids	184.3489339
Thymonin|C10191	381.0592176	-1	[M+Na-2H]-	BAIRXMVFPKLWSE-UHFFFAOYSA-N	C18H16O8	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)O)OC)OC)O	8-O-methylated flavonoids	184.0552536
Thymonin|C10191	405.0827176	-1	[M+HCOO]-	BAIRXMVFPKLWSE-UHFFFAOYSA-N	C18H16O8	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)O)OC)OC)O	8-O-methylated flavonoids	183.8795328
Tricetin|C10192	301.0353527	-1	[M-H]-	ARSRJFRKVXALTF-UHFFFAOYSA-N	C15H10O7	C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	166.0251053
Tricetin|C10192	323.0173527	-1	[M+Na-2H]-	ARSRJFRKVXALTF-UHFFFAOYSA-N	C15H10O7	C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	165.3182544
Tricetin|C10192	347.0408527	-1	[M+HCOO]-	ARSRJFRKVXALTF-UHFFFAOYSA-N	C15H10O7	C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	164.6759989
Tricin|C10193	329.0666529	-1	[M-H]-	HRGUSFBJBOKSML-UHFFFAOYSA-N	C17H14O7	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	3'-O-methylated flavonoids	176.4077924
Tricin|C10193	351.0486529	-1	[M+Na-2H]-	HRGUSFBJBOKSML-UHFFFAOYSA-N	C17H14O7	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	3'-O-methylated flavonoids	175.8970743
Tricin|C10193	375.0721529	-1	[M+HCOO]-	HRGUSFBJBOKSML-UHFFFAOYSA-N	C17H14O7	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	3'-O-methylated flavonoids	175.4773491
Velloquercetin|C10194	367.082303	-1	[M-H]-	YFDRNZOCVRPNBL-UHFFFAOYSA-N	C20H16O7	CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O	6-prenylated flavones	186.8277564
Velloquercetin|C10194	389.064303	-1	[M+Na-2H]-	YFDRNZOCVRPNBL-UHFFFAOYSA-N	C20H16O7	CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O	6-prenylated flavones	186.3879229
Velloquercetin|C10194	413.087803	-1	[M+HCOO]-	YFDRNZOCVRPNBL-UHFFFAOYSA-N	C20H16O7	CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O	6-prenylated flavones	186.063416
Vicenin-2|C10195	593.1511705	-1	[M-H]-	FIAAVMJLAGNUKW-VQVVXJKKSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Flavonoid 8-C-glycosides	233.5403488
Vicenin-2|C10195	615.1331705	-1	[M+Na-2H]-	FIAAVMJLAGNUKW-VQVVXJKKSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Flavonoid 8-C-glycosides	235.7489257
Vicenin-2|C10195	639.1566705	-1	[M+HCOO]-	FIAAVMJLAGNUKW-VQVVXJKKSA-N	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Flavonoid 8-C-glycosides	238.3217389
Violanthin|C10196	577.1562559	-1	[M-H]-	MVOUGOXRXQDXDC-RSPRXDBDSA-N	C27H30O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O	Flavonoid 8-C-glycosides	231.4533678
Violanthin|C10196	599.1382559	-1	[M+Na-2H]-	MVOUGOXRXQDXDC-RSPRXDBDSA-N	C27H30O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O	Flavonoid 8-C-glycosides	233.6077964
Violanthin|C10196	623.1617559	-1	[M+HCOO]-	MVOUGOXRXQDXDC-RSPRXDBDSA-N	C27H30O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O	Flavonoid 8-C-glycosides	236.1224209
Wogonin|C10197	283.0611736	-1	[M-H]-	XLTFNNCXVBYBSX-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O	8-O-methylated flavonoids	165.0090477
Wogonin|C10197	305.0431736	-1	[M+Na-2H]-	XLTFNNCXVBYBSX-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O	8-O-methylated flavonoids	164.2428983
Wogonin|C10197	329.0666736	-1	[M+HCOO]-	XLTFNNCXVBYBSX-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O	8-O-methylated flavonoids	163.5331376
(-)-Acanthocarpan|C10198	327.0510028	-1	[M-H]-	OOCFJEXFOZXGCV-DLBZAZTESA-N	C17H12O7	C1[C@@]2([C@H](C3=C(O1)C4=C(C=C3)OCO4)OC5=CC6=C(C=C52)OCO6)O	Pterocarpans	178.9356011
(-)-Acanthocarpan|C10198	349.0330028	-1	[M+Na-2H]-	OOCFJEXFOZXGCV-DLBZAZTESA-N	C17H12O7	C1[C@@]2([C@H](C3=C(O1)C4=C(C=C3)OCO4)OC5=CC6=C(C=C52)OCO6)O	Pterocarpans	177.8768042
(-)-Acanthocarpan|C10198	373.0565028	-1	[M+HCOO]-	OOCFJEXFOZXGCV-DLBZAZTESA-N	C17H12O7	C1[C@@]2([C@H](C3=C(O1)C4=C(C=C3)OCO4)OC5=CC6=C(C=C52)OCO6)O	Pterocarpans	176.8578767
Afrormosin|C10199	297.0768237	-1	[M-H]-	KJGPBYUQZLUKLL-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O	4'-O-methylisoflavones	171.7543989
Afrormosin|C10199	319.0588237	-1	[M+Na-2H]-	KJGPBYUQZLUKLL-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O	4'-O-methylisoflavones	171.1284484
Afrormosin|C10199	343.0823237	-1	[M+HCOO]-	KJGPBYUQZLUKLL-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O	4'-O-methylisoflavones	170.5773188
Anhydroglycinol|C10200	253.0506089	-1	[M-H]-	WYIDBNAGSMCMET-UHFFFAOYSA-N	C15H10O4	C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	160.1484958
Anhydroglycinol|C10200	275.0326089	-1	[M+Na-2H]-	WYIDBNAGSMCMET-UHFFFAOYSA-N	C15H10O4	C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	159.1357743
Anhydroglycinol|C10200	299.0561089	-1	[M+HCOO]-	WYIDBNAGSMCMET-UHFFFAOYSA-N	C15H10O4	C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	158.1482237
Betavulgarin|C10201	311.0560882	-1	[M-H]-	NDVRQFZUJRMKKP-UHFFFAOYSA-N	C17H12O6	COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O	Isoflavones	173.4024277
Betavulgarin|C10201	333.0380882	-1	[M+Na-2H]-	NDVRQFZUJRMKKP-UHFFFAOYSA-N	C17H12O6	COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O	Isoflavones	172.4924972
Betavulgarin|C10201	357.0615882	-1	[M+HCOO]-	NDVRQFZUJRMKKP-UHFFFAOYSA-N	C17H12O6	COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O	Isoflavones	171.6312516
Bowdichione|C10202	297.0404381	-1	[M-H]-	GCAIEHBYLQNGAF-UHFFFAOYSA-N	C16H10O6	COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O	Chromones	169.3514455
Bowdichione|C10202	319.0224381	-1	[M+Na-2H]-	GCAIEHBYLQNGAF-UHFFFAOYSA-N	C16H10O6	COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O	Chromones	168.8232778
Bowdichione|C10202	343.0459381	-1	[M+HCOO]-	GCAIEHBYLQNGAF-UHFFFAOYSA-N	C16H10O6	COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O	Chromones	168.3760871
Cajanin|C10203	299.0560882	-1	[M-H]-	ALFNTRJPGFNJQV-UHFFFAOYSA-N	C16H12O6	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O	7-O-methylisoflavones	169.5222338
Cajanin|C10203	321.0380882	-1	[M+Na-2H]-	ALFNTRJPGFNJQV-UHFFFAOYSA-N	C16H12O6	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O	7-O-methylisoflavones	168.887347
Cajanin|C10203	345.0615882	-1	[M+HCOO]-	ALFNTRJPGFNJQV-UHFFFAOYSA-N	C16H12O6	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O	7-O-methylisoflavones	168.3249921
Cajanol|C10204	315.0873884	-1	[M-H]-	RYYWWFXWFMYKJM-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O	7-O-methylated isoflavonoids	176.3307034
Cajanol|C10204	337.0693884	-1	[M+Na-2H]-	RYYWWFXWFMYKJM-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O	7-O-methylated isoflavonoids	175.9885422
Cajanol|C10204	361.0928884	-1	[M+HCOO]-	RYYWWFXWFMYKJM-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O	7-O-methylated isoflavonoids	175.751326
Coumestrol|C10205	267.0298734	-1	[M-H]-	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	C15H8O5	C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O	Coumestans	160.8850091
Coumestrol|C10205	289.0118734	-1	[M+Na-2H]-	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	C15H8O5	C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O	Coumestans	159.7534479
Coumestrol|C10205	313.0353734	-1	[M+HCOO]-	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	C15H8O5	C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O	Coumestans	158.638066
Cristacarpin|C10206	353.139424	-1	[M-H]-	ZHPYEBFYLDGZKF-LEWJYISDSA-N	C21H22O5	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C	Pterocarpans	190.7775586
Cristacarpin|C10206	375.121424	-1	[M+Na-2H]-	ZHPYEBFYLDGZKF-LEWJYISDSA-N	C21H22O5	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C	Pterocarpans	190.551428
Cristacarpin|C10206	399.144924	-1	[M+HCOO]-	ZHPYEBFYLDGZKF-LEWJYISDSA-N	C21H22O5	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C	Pterocarpans	190.458587
Cyclokievitone|C10207	353.1030384	-1	[M-H]-	AWLFGFDTGPLHKG-UHFFFAOYSA-N	C20H18O6	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C(CO3)C4=C(C=C(C=C4)O)O)C	8-prenylated isoflavanones	187.6130012
Cyclokievitone|C10207	375.0850384	-1	[M+Na-2H]-	AWLFGFDTGPLHKG-UHFFFAOYSA-N	C20H18O6	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C(CO3)C4=C(C=C(C=C4)O)O)C	8-prenylated isoflavanones	187.3521779
Cyclokievitone|C10207	399.1085384	-1	[M+HCOO]-	AWLFGFDTGPLHKG-UHFFFAOYSA-N	C20H18O6	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C(CO3)C4=C(C=C(C=C4)O)O)C	8-prenylated isoflavanones	187.2197165
Daidzein|C10208	253.0506089	-1	[M-H]-	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O	Isoflavones	158.7776973
Daidzein|C10208	275.0326089	-1	[M+Na-2H]-	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O	Isoflavones	157.999866
Daidzein|C10208	299.0561089	-1	[M+HCOO]-	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O	Isoflavones	157.2691228
Afzelechin-(4alpha->8)-afzelechin|C10209	545.1452972	-1	[M-H]-	JESPWQGCCOLVKQ-AVFWISQGSA-N	C30H26O10	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O	Biflavonoids and polyflavonoids	226.8385991
Afzelechin-(4alpha->8)-afzelechin|C10209	567.1272972	-1	[M+Na-2H]-	JESPWQGCCOLVKQ-AVFWISQGSA-N	C30H26O10	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O	Biflavonoids and polyflavonoids	228.2715976
Afzelechin-(4alpha->8)-afzelechin|C10209	591.1507972	-1	[M+HCOO]-	JESPWQGCCOLVKQ-AVFWISQGSA-N	C30H26O10	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O	Biflavonoids and polyflavonoids	230.0066338
Alnusiin|C10211	933.0639312	-1	[M-H]-	OAZHOQDMOPZBMN-RBKPYHMISA-N	C41H26O26	C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	265.9590313
Alnusiin|C10211	955.0459312	-1	[M+Na-2H]-	OAZHOQDMOPZBMN-RBKPYHMISA-N	C41H26O26	C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	269.4184315
Alnusiin|C10211	979.0694312	-1	[M+HCOO]-	OAZHOQDMOPZBMN-RBKPYHMISA-N	C41H26O26	C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	273.2712941
Casuarictin|C10212	935.0795812	-1	[M-H]-	SWRFKGRMQVLMKA-JIZJWZDPSA-N	C41H28O26	C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	271.4638858
Casuarictin|C10212	957.0615812	-1	[M+Na-2H]-	SWRFKGRMQVLMKA-JIZJWZDPSA-N	C41H28O26	C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	275.0463333
Casuarictin|C10212	981.0850812	-1	[M+HCOO]-	SWRFKGRMQVLMKA-JIZJWZDPSA-N	C41H28O26	C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	279.0325266
Casuarinin|C10213	935.0795812	-1	[M-H]-	MMQXBTULXAEKQE-VSLJGAQWSA-N	C41H28O26	C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	Hydrolyzable tannins	283.8814101
Casuarinin|C10213	957.0615812	-1	[M+Na-2H]-	MMQXBTULXAEKQE-VSLJGAQWSA-N	C41H28O26	C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	Hydrolyzable tannins	287.9571035
Casuarinin|C10213	981.0850812	-1	[M+HCOO]-	MMQXBTULXAEKQE-VSLJGAQWSA-N	C41H28O26	C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	Hydrolyzable tannins	292.4809699
Chebulagic acid|C10214	953.0901459	-1	[M-H]-	HGJXAVROWQLCTP-YABCKIEDSA-N	C41H30O27	C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	267.1669273
Chebulagic acid|C10214	975.0721459	-1	[M+Na-2H]-	HGJXAVROWQLCTP-YABCKIEDSA-N	C41H30O27	C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	270.9892831
Chebulagic acid|C10214	999.0956459	-1	[M+HCOO]-	HGJXAVROWQLCTP-YABCKIEDSA-N	C41H30O27	C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	275.2260407
Chebulinic acid|C10215	955.105796	-1	[M-H]-	YGVHOSGNOYKRIH-FJPMMHPYSA-N	C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	Hydrolyzable tannins	272.1014398
Chebulinic acid|C10215	977.087796	-1	[M+Na-2H]-	YGVHOSGNOYKRIH-FJPMMHPYSA-N	C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	Hydrolyzable tannins	276.0763722
Chebulinic acid|C10215	1001.111296	-1	[M+HCOO]-	YGVHOSGNOYKRIH-FJPMMHPYSA-N	C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	Hydrolyzable tannins	280.4775202
Daidzin|C10216	415.1034324	-1	[M-H]-	KYQZWONCHDNPDP-QNDFHXLGSA-N	C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Isoflavonoid O-glycosides	194.1900928
Daidzin|C10216	437.0854324	-1	[M+Na-2H]-	KYQZWONCHDNPDP-QNDFHXLGSA-N	C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Isoflavonoid O-glycosides	194.3990157
Daidzin|C10216	461.1089324	-1	[M+HCOO]-	KYQZWONCHDNPDP-QNDFHXLGSA-N	C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Isoflavonoid O-glycosides	194.7820752
Cinchonain 1a|C10217	451.1034324	-1	[M-H]-	LKCOZWLUAKSRQM-UMAWSMADSA-N	C24H20O9	C1[C@H]([C@H](OC2=C3[C@H](CC(=O)OC3=CC(=C21)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O	Catechins	206.8477834
Cinchonain 1a|C10217	473.0854324	-1	[M+Na-2H]-	LKCOZWLUAKSRQM-UMAWSMADSA-N	C24H20O9	C1[C@H]([C@H](OC2=C3[C@H](CC(=O)OC3=CC(=C21)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O	Catechins	207.2007224
Cinchonain 1a|C10217	497.1089324	-1	[M+HCOO]-	LKCOZWLUAKSRQM-UMAWSMADSA-N	C24H20O9	C1[C@H]([C@H](OC2=C3[C@H](CC(=O)OC3=CC(=C21)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O	Catechins	207.7524542
Corilagin|C10219	633.073314	-1	[M-H]-	TUSDEZXZIZRFGC-XIGLUPEJSA-N	C27H22O18	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	Hydrolyzable tannins	226.2698533
Corilagin|C10219	655.055314	-1	[M+Na-2H]-	TUSDEZXZIZRFGC-XIGLUPEJSA-N	C27H22O18	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	Hydrolyzable tannins	227.9179233
Corilagin|C10219	679.078814	-1	[M+HCOO]-	TUSDEZXZIZRFGC-XIGLUPEJSA-N	C27H22O18	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	Hydrolyzable tannins	229.8636597
3,5-Di-O-galloyl-4-O-digalloylquinic acid|C10220	799.0999228	-1	[M-H]-	IECIGJUPCKCYMX-JHZIIMIVSA-N	C35H28O22	C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O	Depsides and depsidones	251.1170711
3,5-Di-O-galloyl-4-O-digalloylquinic acid|C10220	821.0819228	-1	[M+Na-2H]-	IECIGJUPCKCYMX-JHZIIMIVSA-N	C35H28O22	C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O	Depsides and depsidones	254.017717
3,5-Di-O-galloyl-4-O-digalloylquinic acid|C10220	845.1054228	-1	[M+HCOO]-	IECIGJUPCKCYMX-JHZIIMIVSA-N	C35H28O22	C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O	Depsides and depsidones	257.292286
Epicatechin-(4beta->8)-ent-epicatechin|C10221	577.1351265	-1	[M-H]-	XFZJEEAOWLFHDH-DQPHOHOGSA-N	C30H26O12	C1[C@@H]([C@@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	232.6141095
Epicatechin-(4beta->8)-ent-epicatechin|C10221	599.1171265	-1	[M+Na-2H]-	XFZJEEAOWLFHDH-DQPHOHOGSA-N	C30H26O12	C1[C@@H]([C@@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	234.4123227
Epicatechin-(4beta->8)-ent-epicatechin|C10221	623.1406265	-1	[M+HCOO]-	XFZJEEAOWLFHDH-DQPHOHOGSA-N	C30H26O12	C1[C@@H]([C@@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	236.5419961
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester|C10223	745.1409997	-1	[M-H]-	LQQNPVZIFKLQPE-RGOYVLDUSA-N	C37H30O17	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	Biflavonoids and polyflavonoids	260.1805691
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester|C10223	767.1229997	-1	[M+Na-2H]-	LQQNPVZIFKLQPE-RGOYVLDUSA-N	C37H30O17	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	Biflavonoids and polyflavonoids	263.5498387
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester|C10223	791.1464997	-1	[M+HCOO]-	LQQNPVZIFKLQPE-RGOYVLDUSA-N	C37H30O17	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	Biflavonoids and polyflavonoids	267.3637522
Eugeniin|C10224	937.0952313	-1	[M-H]-	JCGHAEBIBSEQAD-UUUCSUBKSA-N	C41H30O26	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	276.9030423
Eugeniin|C10224	959.0772313	-1	[M+Na-2H]-	JCGHAEBIBSEQAD-UUUCSUBKSA-N	C41H30O26	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	280.6272915
Eugeniin|C10224	983.1007313	-1	[M+HCOO]-	JCGHAEBIBSEQAD-UUUCSUBKSA-N	C41H30O26	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	284.7668001
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol|C10225	833.2086854	-1	[M-H]-	VYURQCQMACPHRC-FXDUNFGRSA-N	C45H38O16	C1[C@@H]([C@H](OC2=C1C(=C(C(=C2[C@@H]3[C@H]([C@@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)[C@@H]6[C@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O	Biflavonoids and polyflavonoids	269.297128
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol|C10225	855.1906854	-1	[M+Na-2H]-	VYURQCQMACPHRC-FXDUNFGRSA-N	C45H38O16	C1[C@@H]([C@H](OC2=C1C(=C(C(=C2[C@@H]3[C@H]([C@@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)[C@@H]6[C@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O	Biflavonoids and polyflavonoids	273.4086529
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol|C10225	879.2141854	-1	[M+HCOO]-	VYURQCQMACPHRC-FXDUNFGRSA-N	C45H38O16	C1[C@@H]([C@H](OC2=C1C(=C(C(=C2[C@@H]3[C@H]([C@@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)[C@@H]6[C@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O	Biflavonoids and polyflavonoids	278.007224
Fucofuroeckol B|C10226	477.0463114	-1	[M-H]-	RGNBIKVVGUORSW-UHFFFAOYSA-N	C24H14O11	C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(O3)C=C5C(=C4O)C6=C(C=C(C=C6O5)O)O)O)O)O	Tannins	199.5477164
Fucofuroeckol B|C10226	499.0283114	-1	[M+Na-2H]-	RGNBIKVVGUORSW-UHFFFAOYSA-N	C24H14O11	C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(O3)C=C5C(=C4O)C6=C(C=C(C=C6O5)O)O)O)O)O	Tannins	198.8277397
Fucofuroeckol B|C10226	523.0518114	-1	[M+HCOO]-	RGNBIKVVGUORSW-UHFFFAOYSA-N	C24H14O11	C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(O3)C=C5C(=C4O)C6=C(C=C(C=C6O5)O)O)O)O)O	Tannins	198.1999588
Gallocatechin-(4alpha->8)-epigallocatechin|C10227	609.1249557	-1	[M-H]-	RTEDIEITOBJPNI-MMKMIGCXSA-N	C30H26O14	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O	Biflavonoids and polyflavonoids	238.3826512
Gallocatechin-(4alpha->8)-epigallocatechin|C10227	631.1069557	-1	[M+Na-2H]-	RTEDIEITOBJPNI-MMKMIGCXSA-N	C30H26O14	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O	Biflavonoids and polyflavonoids	240.5254124
Gallocatechin-(4alpha->8)-epigallocatechin|C10227	655.1304557	-1	[M+HCOO]-	RTEDIEITOBJPNI-MMKMIGCXSA-N	C30H26O14	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O	Biflavonoids and polyflavonoids	243.0263116
Gambiriin C|C10228	561.1402119	-1	[M-H]-	KUODBSWFMJMVJV-UKWJTHFESA-N	C30H26O11	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	229.7313385
Gambiriin C|C10228	583.1222119	-1	[M+Na-2H]-	KUODBSWFMJMVJV-UKWJTHFESA-N	C30H26O11	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	231.3494773
Gambiriin C|C10228	607.1457119	-1	[M+HCOO]-	KUODBSWFMJMVJV-UKWJTHFESA-N	C30H26O11	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	233.2847088
Geraniin|C10230	951.0744959	-1	[M-H]-	JQQBXPCJFAKSPG-SVYIMCMUSA-N	C41H28O27	C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	265.0005556
Geraniin|C10230	973.0564959	-1	[M+Na-2H]-	JQQBXPCJFAKSPG-SVYIMCMUSA-N	C41H28O27	C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	268.689642
Geraniin|C10230	997.0799959	-1	[M+HCOO]-	JQQBXPCJFAKSPG-SVYIMCMUSA-N	C41H28O27	C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	272.782897
Guibourtinidol-(4alpha->6)-catechin|C10231	545.1452972	-1	[M-H]-	KTNXYFUXAOFFIX-ITWKGUDMSA-N	C30H26O10	C1[C@@H]([C@H](OC2=CC(=C(C(=C21)O)[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O)O)O)C6=CC(=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	225.461704
Guibourtinidol-(4alpha->6)-catechin|C10231	567.1272972	-1	[M+Na-2H]-	KTNXYFUXAOFFIX-ITWKGUDMSA-N	C30H26O10	C1[C@@H]([C@H](OC2=CC(=C(C(=C21)O)[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O)O)O)C6=CC(=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	226.9875586
Guibourtinidol-(4alpha->6)-catechin|C10231	591.1507972	-1	[M+HCOO]-	KTNXYFUXAOFFIX-ITWKGUDMSA-N	C30H26O10	C1[C@@H]([C@H](OC2=CC(=C(C(=C21)O)[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O)O)O)C6=CC(=C(C=C6)O)O)O	Biflavonoids and polyflavonoids	228.8242564
Isoterchebin|C10232	953.0901459	-1	[M-H]-	QFJVFTCFAZSXCY-KUZSCSPXSA-N	C41H30O27	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@H]8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O	Hydrolyzable tannins	269.6272921
Isoterchebin|C10232	975.0721459	-1	[M+Na-2H]-	QFJVFTCFAZSXCY-KUZSCSPXSA-N	C41H30O27	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@H]8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O	Hydrolyzable tannins	273.4721293
Isoterchebin|C10232	999.0956459	-1	[M+HCOO]-	QFJVFTCFAZSXCY-KUZSCSPXSA-N	C41H30O27	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@H]8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O	Hydrolyzable tannins	277.7331365
Kandelin A-1|C10233	739.1668206	-1	[M-H]-	NWZBNZUABGSPSN-ZBBQFUFDSA-N	C39H32O15	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@H](CC(=O)OC5=CC(=C34)O)C6=CC(=C(C=C6)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O	Biflavonoids and polyflavonoids	260.6864521
Kandelin A-1|C10233	761.1488206	-1	[M+Na-2H]-	NWZBNZUABGSPSN-ZBBQFUFDSA-N	C39H32O15	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@H](CC(=O)OC5=CC(=C34)O)C6=CC(=C(C=C6)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O	Biflavonoids and polyflavonoids	264.1937697
Kandelin A-1|C10233	785.1723206	-1	[M+HCOO]-	NWZBNZUABGSPSN-ZBBQFUFDSA-N	C39H32O15	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@H](CC(=O)OC5=CC(=C34)O)C6=CC(=C(C=C6)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O	Biflavonoids and polyflavonoids	268.1590675
Mahuannin D|C10234	527.1347325	-1	[M-H]-	BHGCRZWUKWPRDM-JAPFCTHZSA-N	C30H24O9	C1[C@H]([C@H](OC2=C3[C@H]4C[C@](OC5=CC(=CC(=C45)O)O)(OC3=CC(=C21)O)C6=CC=C(C=C6)O)C7=CC=C(C=C7)O)O	Biflavonoids and polyflavonoids	220.5270339
Mahuannin D|C10234	549.1167325	-1	[M+Na-2H]-	BHGCRZWUKWPRDM-JAPFCTHZSA-N	C30H24O9	C1[C@H]([C@H](OC2=C3[C@H]4C[C@](OC5=CC(=CC(=C45)O)O)(OC3=CC(=C21)O)C6=CC=C(C=C6)O)C7=CC=C(C=C7)O)O	Biflavonoids and polyflavonoids	221.3521869
Mahuannin D|C10234	573.1402325	-1	[M+HCOO]-	BHGCRZWUKWPRDM-JAPFCTHZSA-N	C30H24O9	C1[C@H]([C@H](OC2=C3[C@H]4C[C@](OC5=CC(=CC(=C45)O)O)(OC3=CC(=C21)O)C6=CC=C(C=C6)O)C7=CC=C(C=C7)O)O	Biflavonoids and polyflavonoids	222.4280333
Mallotusinic acid|C10235	1119.080369	-1	[M-H]-	MWPRJJBXNINUTQ-UHFFFAOYSA-N	C48H32O32	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O	Hydrolyzable tannins	275.9623007
Mallotusinic acid|C10235	1141.062369	-1	[M+Na-2H]-	MWPRJJBXNINUTQ-UHFFFAOYSA-N	C48H32O32	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O	Hydrolyzable tannins	280.1873741
Mallotusinic acid|C10235	1165.085869	-1	[M+HCOO]-	MWPRJJBXNINUTQ-UHFFFAOYSA-N	C48H32O32	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O	Hydrolyzable tannins	284.8018462
Pedunculagin|C10236	783.0686226	-1	[M-H]-	IYMHVUYNBVWXKH-ZITZVVOASA-N	C34H24O22	C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	248.8691914
Pedunculagin|C10236	805.0506226	-1	[M+Na-2H]-	IYMHVUYNBVWXKH-ZITZVVOASA-N	C34H24O22	C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	251.5261892
Pedunculagin|C10236	829.0741226	-1	[M+HCOO]-	IYMHVUYNBVWXKH-ZITZVVOASA-N	C34H24O22	C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	254.5457221
Proanthocyanidin A2|C10237	575.1194764	-1	[M-H]-	NSEWTSAADLNHNH-LSBOWGMISA-N	C30H24O12	C1[C@H]([C@H](OC2=C3[C@@H]4[C@H]([C@@](OC5=CC(=CC(=C45)O)O)(OC3=CC(=C21)O)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O	Biflavonoids and polyflavonoids	231.2135861
Proanthocyanidin A2|C10237	597.1014764	-1	[M+Na-2H]-	NSEWTSAADLNHNH-LSBOWGMISA-N	C30H24O12	C1[C@H]([C@H](OC2=C3[C@@H]4[C@H]([C@@](OC5=CC(=CC(=C45)O)O)(OC3=CC(=C21)O)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O	Biflavonoids and polyflavonoids	232.7447768
Proanthocyanidin A2|C10237	621.1249764	-1	[M+HCOO]-	NSEWTSAADLNHNH-LSBOWGMISA-N	C30H24O12	C1[C@H]([C@H](OC2=C3[C@@H]4[C@H]([C@@](OC5=CC(=CC(=C45)O)O)(OC3=CC(=C21)O)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O	Biflavonoids and polyflavonoids	234.5842565
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol|C10239	865.1985147	-1	[M-H]-	QZNRDKYJASOYMZ-BLBVDZAISA-N	C45H38O18	C1[C@@H]([C@H](OC2=C1C(=C(C(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O	Biflavonoids and polyflavonoids	275.4375525
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol|C10239	887.1805147	-1	[M+Na-2H]-	QZNRDKYJASOYMZ-BLBVDZAISA-N	C45H38O18	C1[C@@H]([C@H](OC2=C1C(=C(C(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O	Biflavonoids and polyflavonoids	279.8243486
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol|C10239	911.2040147	-1	[M+HCOO]-	QZNRDKYJASOYMZ-BLBVDZAISA-N	C45H38O18	C1[C@@H]([C@H](OC2=C1C(=C(C(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O	Biflavonoids and polyflavonoids	284.7101552
Tellimagrandin I|C10241	785.0842727	-1	[M-H]-	YKDNTEQLKGYZHT-HTCCRONFSA-N	C34H26O22	C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	252.5761155
Tellimagrandin I|C10241	807.0662727	-1	[M+Na-2H]-	YKDNTEQLKGYZHT-HTCCRONFSA-N	C34H26O22	C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	255.3997812
Tellimagrandin I|C10241	831.0897727	-1	[M+HCOO]-	YKDNTEQLKGYZHT-HTCCRONFSA-N	C34H26O22	C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O	Hydrolyzable tannins	258.6000717
Terminalin|C10242	600.9895843	-1	[M-H]-	UGAJKWZVPNVCIO-UHFFFAOYSA-N	C28H10O16	C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C4C5=C3C(=O)OC6=C(C7=C(C8=C(C(=C(C=C8C(=O)O7)O)O)O)C(=C56)C(=O)O4)O)O)OC2=O	Hydrolyzable tannins	225.9441658
Terminalin|C10242	622.9715843	-1	[M+Na-2H]-	UGAJKWZVPNVCIO-UHFFFAOYSA-N	C28H10O16	C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C4C5=C3C(=O)OC6=C(C7=C(C8=C(C(=C(C=C8C(=O)O7)O)O)O)C(=C56)C(=O)O4)O)O)OC2=O	Hydrolyzable tannins	226.6075498
Terminalin|C10242	646.9950843	-1	[M+HCOO]-	UGAJKWZVPNVCIO-UHFFFAOYSA-N	C28H10O16	C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C4C5=C3C(=O)OC6=C(C7=C(C8=C(C(=C(C=C8C(=O)O7)O)O)O)C(=C56)C(=O)O4)O)O)OC2=O	Hydrolyzable tannins	227.4947361
1,2,3,4-Tetragalloyl-alpha-D-glucose|C10243	787.0999228	-1	[M-H]-	XFLTYUCKJRFDOU-UEKZKNBCSA-N	C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO	Tannins	252.2981091
1,2,3,4-Tetragalloyl-alpha-D-glucose|C10243	809.0819228	-1	[M+Na-2H]-	XFLTYUCKJRFDOU-UEKZKNBCSA-N	C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO	Tannins	255.1062411
1,2,3,4-Tetragalloyl-alpha-D-glucose|C10243	833.1054228	-1	[M+HCOO]-	XFLTYUCKJRFDOU-UEKZKNBCSA-N	C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO	Tannins	258.2863232
Agrostophyllin|C10244	281.081909	-1	[M-H]-	JUXGBQIIXCBKIW-UHFFFAOYSA-N	C17H14O4	COC1=CC2=C3C(=C1)C=CC4=CC(=C(C(=C43)CO2)OC)O	Phenanthrols	170.6229992
Agrostophyllin|C10244	303.063909	-1	[M+Na-2H]-	JUXGBQIIXCBKIW-UHFFFAOYSA-N	C17H14O4	COC1=CC2=C3C(=C1)C=CC4=CC(=C(C(=C43)CO2)OC)O	Phenanthrols	169.7728143
Agrostophyllin|C10244	327.087409	-1	[M+HCOO]-	JUXGBQIIXCBKIW-UHFFFAOYSA-N	C17H14O4	COC1=CC2=C3C(=C1)C=CC4=CC(=C(C(=C43)CO2)OC)O	Phenanthrols	168.9674989
Astringin|C10245	405.1190825	-1	[M-H]-	PERPNFLGJXUDDW-CUYWLFDKSA-N	C20H22O9	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Stilbene glycosides	191.7544671
Astringin|C10245	427.1010825	-1	[M+Na-2H]-	PERPNFLGJXUDDW-CUYWLFDKSA-N	C20H22O9	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Stilbene glycosides	192.1330852
Astringin|C10245	451.1245825	-1	[M+HCOO]-	PERPNFLGJXUDDW-CUYWLFDKSA-N	C20H22O9	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Stilbene glycosides	192.6997957
Batatasin I|C10246	283.0975591	-1	[M-H]-	KGYHMWVRKYFQQR-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC	Phenanthrols	171.4311876
Batatasin I|C10246	305.0795591	-1	[M+Na-2H]-	KGYHMWVRKYFQQR-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC	Phenanthrols	170.8869214
Batatasin I|C10246	329.1030591	-1	[M+HCOO]-	KGYHMWVRKYFQQR-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC	Phenanthrols	170.4175349
Batatasin IV|C10247	243.1026445	-1	[M-H]-	IUMFLNFLJUUODE-UHFFFAOYSA-N	C15H16O3	COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O	Stilbenes	159.3661602
Batatasin IV|C10247	265.0846445	-1	[M+Na-2H]-	IUMFLNFLJUUODE-UHFFFAOYSA-N	C15H16O3	COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O	Stilbenes	159.1904335
Batatasin IV|C10247	289.1081445	-1	[M+HCOO]-	IUMFLNFLJUUODE-UHFFFAOYSA-N	C15H16O3	COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O	Stilbenes	159.1166738
Blestriarene B|C10248	479.1499887	-1	[M-H]-	LCCDZCVHGDFKNQ-UHFFFAOYSA-N	C30H24O6	COC1=CC(=C(C2=C1C3=C(C=C2)C=C(C=C3)O)C4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)O	Phenanthrols	212.017556
Blestriarene B|C10248	501.1319887	-1	[M+Na-2H]-	LCCDZCVHGDFKNQ-UHFFFAOYSA-N	C30H24O6	COC1=CC(=C(C2=C1C3=C(C=C2)C=C(C=C3)O)C4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)O	Phenanthrols	212.1384408
Blestriarene B|C10248	525.1554887	-1	[M+HCOO]-	LCCDZCVHGDFKNQ-UHFFFAOYSA-N	C30H24O6	COC1=CC(=C(C2=C1C3=C(C=C2)C=C(C=C3)O)C4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)O	Phenanthrols	212.4437828
Canaliculatol|C10249	679.1973329	-1	[M-H]-	UXHSAOFTHSNXMK-KJEVTLEKSA-N	C42H32O9	C1=CC(=CC=C1[C@H]2[C@@H]3[C@H]([C@@H](C4=C(C=C(C=C4[C@H]5[C@@H](OC6=C5C3=CC(=C6)O)C7=CC=C(C=C7)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C29)O)O)O	2-arylbenzofuran flavonoids	232.7025589
Canaliculatol|C10249	701.1793329	-1	[M+Na-2H]-	UXHSAOFTHSNXMK-KJEVTLEKSA-N	C42H32O9	C1=CC(=CC=C1[C@H]2[C@@H]3[C@H]([C@@H](C4=C(C=C(C=C4[C@H]5[C@@H](OC6=C5C3=CC(=C6)O)C7=CC=C(C=C7)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C29)O)O)O	2-arylbenzofuran flavonoids	234.4004178
Canaliculatol|C10249	725.2028329	-1	[M+HCOO]-	UXHSAOFTHSNXMK-KJEVTLEKSA-N	C42H32O9	C1=CC(=CC=C1[C@H]2[C@@H]3[C@H]([C@@H](C4=C(C=C(C=C4[C@H]5[C@@H](OC6=C5C3=CC(=C6)O)C7=CC=C(C=C7)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C29)O)O)O	2-arylbenzofuran flavonoids	236.4202841
Chlorophorin|C10250	379.1914596	-1	[M-H]-	OEILZVSHVTYHKL-MZYNZGBKSA-N	C24H28O4	CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/C)C	Stilbenes	190.9196686
Chlorophorin|C10250	401.1734596	-1	[M+Na-2H]-	OEILZVSHVTYHKL-MZYNZGBKSA-N	C24H28O4	CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/C)C	Stilbenes	191.4112649
Chlorophorin|C10250	425.1969596	-1	[M+HCOO]-	OEILZVSHVTYHKL-MZYNZGBKSA-N	C24H28O4	CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/C)C	Stilbenes	192.1218042
Coelogin|C10251	299.0924737	-1	[M-H]-	QLYYIQVXUQYKGV-UHFFFAOYSA-N	C17H16O5	COC1=C(C(=C2COC3=C4C2=C1CCC4=CC(=C3)O)O)OC	Phenanthrenes and derivatives	174.6972122
Coelogin|C10251	321.0744737	-1	[M+Na-2H]-	QLYYIQVXUQYKGV-UHFFFAOYSA-N	C17H16O5	COC1=C(C(=C2COC3=C4C2=C1CCC4=CC(=C3)O)O)OC	Phenanthrenes and derivatives	174.0590853
Coelogin|C10251	345.0979737	-1	[M+HCOO]-	QLYYIQVXUQYKGV-UHFFFAOYSA-N	C17H16O5	COC1=C(C(=C2COC3=C4C2=C1CCC4=CC(=C3)O)O)OC	Phenanthrenes and derivatives	173.4898545
Copalliferol B|C10252	679.1973329	-1	[M-H]-	WJBCPQVBWGTJNA-GUOLYAGMSA-N	C42H32O9	C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C4=CC(=CC(=C24)O)O)C(=C([C@@H](C5=C(C=C(C=C35)O)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O	Linear diarylheptanoids	232.4255052
Copalliferol B|C10252	701.1793329	-1	[M+Na-2H]-	WJBCPQVBWGTJNA-GUOLYAGMSA-N	C42H32O9	C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C4=CC(=CC(=C24)O)O)C(=C([C@@H](C5=C(C=C(C=C35)O)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O	Linear diarylheptanoids	233.973679
Copalliferol B|C10252	725.2028329	-1	[M+HCOO]-	WJBCPQVBWGTJNA-GUOLYAGMSA-N	C42H32O9	C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C4=CC(=CC(=C24)O)O)C(=C([C@@H](C5=C(C=C(C=C35)O)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O	Linear diarylheptanoids	235.8321314
Demethylbatatasin IV|C10253	229.0869944	-1	[M-H]-	QNLYZTMYRVYPMN-UHFFFAOYSA-N	C14H14O3	C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O	Stilbenes	153.8398168
Demethylbatatasin IV|C10253	251.0689944	-1	[M+Na-2H]-	QNLYZTMYRVYPMN-UHFFFAOYSA-N	C14H14O3	C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O	Stilbenes	153.6647352
Demethylbatatasin IV|C10253	275.0924944	-1	[M+HCOO]-	QNLYZTMYRVYPMN-UHFFFAOYSA-N	C14H14O3	C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O	Stilbenes	153.5852708
Dihydropinosylvin|C10254	213.0920798	-1	[M-H]-	LDBYHULIXFIJAZ-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O	Stilbenes	150.7460219
Dihydropinosylvin|C10254	235.0740798	-1	[M+Na-2H]-	LDBYHULIXFIJAZ-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O	Stilbenes	150.6269208
Dihydropinosylvin|C10254	259.0975798	-1	[M+HCOO]-	LDBYHULIXFIJAZ-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O	Stilbenes	150.6049083
Dihydroresveratrol|C10255	229.0869944	-1	[M-H]-	HITJFUSPLYBJPE-UHFFFAOYSA-N	C14H14O3	C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O	Stilbenes	154.44486
Dihydroresveratrol|C10255	251.0689944	-1	[M+Na-2H]-	HITJFUSPLYBJPE-UHFFFAOYSA-N	C14H14O3	C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O	Stilbenes	154.2830041
Dihydroresveratrol|C10255	275.0924944	-1	[M+HCOO]-	HITJFUSPLYBJPE-UHFFFAOYSA-N	C14H14O3	C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O	Stilbenes	154.2192452
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene|C10256	273.1132092	-1	[M-H]-	DLRAWGGINAZULN-UHFFFAOYSA-N	C16H18O4	COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O	Stilbenes	167.7281325
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene|C10256	295.0952092	-1	[M+Na-2H]-	DLRAWGGINAZULN-UHFFFAOYSA-N	C16H18O4	COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O	Stilbenes	167.6083459
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene|C10256	319.1187092	-1	[M+HCOO]-	DLRAWGGINAZULN-UHFFFAOYSA-N	C16H18O4	COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O	Stilbenes	167.6049918
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene|C10257	241.0869944	-1	[M-H]-	RDKDIPDDUFMMMT-UHFFFAOYSA-N	C15H14O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)O	Hydrophenanthrenes	160.2920212
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene|C10257	263.0689944	-1	[M+Na-2H]-	RDKDIPDDUFMMMT-UHFFFAOYSA-N	C15H14O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)O	Hydrophenanthrenes	159.8175253
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene|C10257	287.0924944	-1	[M+HCOO]-	RDKDIPDDUFMMMT-UHFFFAOYSA-N	C15H14O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)O	Hydrophenanthrenes	159.4120765
Flavidin|C10258	239.0713443	-1	[M-H]-	QMOLHJKSZMURCV-UHFFFAOYSA-N	C15H12O3	C1CC2=CC(=CC3=C2C4=C(CO3)C=C(C=C41)O)O	Phenanthrenes and derivatives	159.8132852
Flavidin|C10258	261.0533443	-1	[M+Na-2H]-	QMOLHJKSZMURCV-UHFFFAOYSA-N	C15H12O3	C1CC2=CC(=CC3=C2C4=C(CO3)C=C(C=C41)O)O	Phenanthrenes and derivatives	159.0231641
Flavidin|C10258	285.0768443	-1	[M+HCOO]-	QMOLHJKSZMURCV-UHFFFAOYSA-N	C15H12O3	C1CC2=CC(=CC3=C2C4=C(CO3)C=C(C=C41)O)O	Phenanthrenes and derivatives	158.2710031
Glepidotin C|C10259	297.1495947	-1	[M-H]-	NOPHUFYTJFIALJ-UHFFFAOYSA-N	C19H22O3	CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O	Stilbenes	176.0080358
Glepidotin C|C10259	319.1315947	-1	[M+Na-2H]-	NOPHUFYTJFIALJ-UHFFFAOYSA-N	C19H22O3	CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O	Stilbenes	176.0745113
Glepidotin C|C10259	343.1550947	-1	[M+HCOO]-	NOPHUFYTJFIALJ-UHFFFAOYSA-N	C19H22O3	CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O	Stilbenes	176.2934994
Gnetin A|C10260	453.1343386	-1	[M-H]-	SVSWTEAHRCVGAR-XJAAUWFPSA-N	C28H22O6	C1=CC(=CC=C1/C=C/C2=CC(=O)[C@@H]3[C@@H]([C@H]([C@H]2C3=O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O	Linear diarylheptanoids	208.8272222
Gnetin A|C10260	475.1163386	-1	[M+Na-2H]-	SVSWTEAHRCVGAR-XJAAUWFPSA-N	C28H22O6	C1=CC(=CC=C1/C=C/C2=CC(=O)[C@@H]3[C@@H]([C@H]([C@H]2C3=O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O	Linear diarylheptanoids	209.1618982
Gnetin A|C10260	499.1398386	-1	[M+HCOO]-	SVSWTEAHRCVGAR-XJAAUWFPSA-N	C28H22O6	C1=CC(=CC=C1/C=C/C2=CC(=O)[C@@H]3[C@@H]([C@H]([C@H]2C3=O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O	Linear diarylheptanoids	209.6947043
Hircinol|C10261	241.0869944	-1	[M-H]-	UZIPEBBTICXJHN-UHFFFAOYSA-N	C15H14O3	COC1=C2C(=CC(=C1)O)CCC3=C2C(=CC=C3)O	Hydrophenanthrenes	159.009915
Hircinol|C10261	263.0689944	-1	[M+Na-2H]-	UZIPEBBTICXJHN-UHFFFAOYSA-N	C15H14O3	COC1=C2C(=CC(=C1)O)CCC3=C2C(=CC=C3)O	Hydrophenanthrenes	158.5070735
Hircinol|C10261	287.0924944	-1	[M+HCOO]-	UZIPEBBTICXJHN-UHFFFAOYSA-N	C15H14O3	COC1=C2C(=CC(=C1)O)CCC3=C2C(=CC=C3)O	Hydrophenanthrenes	158.0682231
Hydrangenol|C10262	255.066259	-1	[M-H]-	DGKDFNDHPXVXHW-UHFFFAOYSA-N	C15H12O4	C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O	2-benzopyrans	160.7444042
Hydrangenol|C10262	277.048259	-1	[M+Na-2H]-	DGKDFNDHPXVXHW-UHFFFAOYSA-N	C15H12O4	C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O	2-benzopyrans	160.1278487
Hydrangenol|C10262	301.071759	-1	[M+HCOO]-	DGKDFNDHPXVXHW-UHFFFAOYSA-N	C15H12O4	C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O	2-benzopyrans	159.5737126
Amabiline|C10263	282.1710585	-1	[M-H]-	DRVWTOSBCBKXOR-WHOFXGATSA-N	C15H25NO4	C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O	Alkaloids and derivatives	170.9909369
Amabiline|C10263	304.1530585	-1	[M+Na-2H]-	DRVWTOSBCBKXOR-WHOFXGATSA-N	C15H25NO4	C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O	Alkaloids and derivatives	171.3763096
Amabiline|C10263	328.1765585	-1	[M+HCOO]-	DRVWTOSBCBKXOR-WHOFXGATSA-N	C15H25NO4	C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O	Alkaloids and derivatives	171.9209492
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid|C10264	337.1445094	-1	[M-H]-	DFMCTODOEICLEB-ZRDIBKRKSA-N	C21H22O4	CC(=CCC1=C(C=C(C(=C1/C=C/C2=CC=CC=C2)C(=O)O)O)OC)C	Stilbenes	184.023471
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid|C10264	359.1265094	-1	[M+Na-2H]-	DFMCTODOEICLEB-ZRDIBKRKSA-N	C21H22O4	CC(=CCC1=C(C=C(C(=C1/C=C/C2=CC=CC=C2)C(=O)O)O)OC)C	Stilbenes	183.7164265
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid|C10264	383.1500094	-1	[M+HCOO]-	DFMCTODOEICLEB-ZRDIBKRKSA-N	C21H22O4	CC(=CCC1=C(C=C(C(=C1/C=C/C2=CC=CC=C2)C(=O)O)O)OC)C	Stilbenes	183.5293591
Isobatatasin I|C10265	283.0975591	-1	[M-H]-	BQUYXVYTCAIRQJ-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC	Phenanthrols	170.9898227
Isobatatasin I|C10265	305.0795591	-1	[M+Na-2H]-	BQUYXVYTCAIRQJ-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC	Phenanthrols	170.4267493
Isobatatasin I|C10265	329.1030591	-1	[M+HCOO]-	BQUYXVYTCAIRQJ-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC	Phenanthrols	169.9357084
Isorhapontin|C10266	419.1347325	-1	[M-H]-	KLPUXMNQDCUPNO-DXKBKAGUSA-N	C21H24O9	COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Stilbene glycosides	196.1800078
Isorhapontin|C10266	441.1167325	-1	[M+Na-2H]-	KLPUXMNQDCUPNO-DXKBKAGUSA-N	C21H24O9	COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Stilbene glycosides	196.7622798
Isorhapontin|C10266	465.1402325	-1	[M+HCOO]-	KLPUXMNQDCUPNO-DXKBKAGUSA-N	C21H24O9	COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Stilbene glycosides	197.553253
Loroglossol|C10267	255.1026445	-1	[M-H]-	HCZUQCKKYRIEGM-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C(=CC=C3)O)OC	Hydrophenanthrenes	164.7410635
Loroglossol|C10267	277.0846445	-1	[M+Na-2H]-	HCZUQCKKYRIEGM-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C(=CC=C3)O)OC	Hydrophenanthrenes	164.2814831
Loroglossol|C10267	301.1081445	-1	[M+HCOO]-	HCZUQCKKYRIEGM-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C(=CC=C3)O)OC	Hydrophenanthrenes	163.8960922
Lunularic acid|C10268	257.081909	-1	[M-H]-	GFSQDOUEUWXRSL-UHFFFAOYSA-N	C15H14O4	C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O	Stilbenes	160.5543772
Lunularic acid|C10268	279.063909	-1	[M+Na-2H]-	GFSQDOUEUWXRSL-UHFFFAOYSA-N	C15H14O4	C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O	Stilbenes	160.2608953
Lunularic acid|C10268	303.087409	-1	[M+HCOO]-	GFSQDOUEUWXRSL-UHFFFAOYSA-N	C15H14O4	C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O	Stilbenes	160.0601758
Lunularin|C10269	213.0920798	-1	[M-H]-	ILEYXPCRQKRNIJ-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O	Stilbenes	151.4330995
Lunularin|C10269	235.0740798	-1	[M+Na-2H]-	ILEYXPCRQKRNIJ-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O	Stilbenes	151.3241115
Lunularin|C10269	259.0975798	-1	[M+HCOO]-	ILEYXPCRQKRNIJ-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O	Stilbenes	151.3144138
Marchantin A|C10270	439.1550741	-1	[M-H]-	LLMFFOXSSQHNFR-UHFFFAOYSA-N	C28H24O5	C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5	Lignans, neolignans and related compounds	201.2713202
Marchantin A|C10270	461.1370741	-1	[M+Na-2H]-	LLMFFOXSSQHNFR-UHFFFAOYSA-N	C28H24O5	C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5	Lignans, neolignans and related compounds	200.5865687
Marchantin A|C10270	485.1605741	-1	[M+HCOO]-	LLMFFOXSSQHNFR-UHFFFAOYSA-N	C28H24O5	C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5	Lignans, neolignans and related compounds	200.0035973
3'-O-Methylbatatasin III|C10271	257.1182946	-1	[M-H]-	FDJURJXPMJANDW-UHFFFAOYSA-N	C16H18O3	COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O	Stilbenes	164.8883074
3'-O-Methylbatatasin III|C10271	279.1002946	-1	[M+Na-2H]-	FDJURJXPMJANDW-UHFFFAOYSA-N	C16H18O3	COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O	Stilbenes	164.7563198
3'-O-Methylbatatasin III|C10271	303.1237946	-1	[M+HCOO]-	FDJURJXPMJANDW-UHFFFAOYSA-N	C16H18O3	COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O	Stilbenes	164.736478
Orchinol|C10272	255.1026445	-1	[M-H]-	HOVUVTNDNLNINP-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)OC	Hydrophenanthrenes	165.2584699
Orchinol|C10272	277.0846445	-1	[M+Na-2H]-	HOVUVTNDNLNINP-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)OC	Hydrophenanthrenes	164.8159802
Orchinol|C10272	301.1081445	-1	[M+HCOO]-	HOVUVTNDNLNINP-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)OC	Hydrophenanthrenes	164.4504473
Oxyresveratrol|C10273	243.066259	-1	[M-H]-	PDHAOJSHSJQANO-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	154.7734762
Oxyresveratrol|C10273	265.048259	-1	[M+Na-2H]-	PDHAOJSHSJQANO-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	154.432064
Oxyresveratrol|C10273	289.071759	-1	[M+HCOO]-	PDHAOJSHSJQANO-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	154.1740011
Phyllodulcin|C10274	285.0768237	-1	[M-H]-	PBILBHLAPJTJOT-CQSZACIVSA-N	C16H14O5	COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O	Methoxyphenols	168.6431067
Phyllodulcin|C10274	307.0588237	-1	[M+Na-2H]-	PBILBHLAPJTJOT-CQSZACIVSA-N	C16H14O5	COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O	Methoxyphenols	168.1066641
Phyllodulcin|C10274	331.0823237	-1	[M+HCOO]-	PBILBHLAPJTJOT-CQSZACIVSA-N	C16H14O5	COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O	Methoxyphenols	167.6491559
Piceid|C10275	389.1241678	-1	[M-H]-	HSTZMXCBWJGKHG-CUYWLFDKSA-N	C20H22O8	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Stilbene glycosides	189.700799
Piceid|C10275	411.1061678	-1	[M+Na-2H]-	HSTZMXCBWJGKHG-CUYWLFDKSA-N	C20H22O8	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Stilbene glycosides	189.9945753
Piceid|C10275	435.1296678	-1	[M+HCOO]-	HSTZMXCBWJGKHG-CUYWLFDKSA-N	C20H22O8	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Stilbene glycosides	190.4673469
Pinosylvin methyl ether|C10276	225.0920798	-1	[M-H]-	JVIXPWIEOVZVJC-BQYQJAHWSA-N	C15H14O2	COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2	Stilbenes	153.4532911
Pinosylvin methyl ether|C10276	247.0740798	-1	[M+Na-2H]-	JVIXPWIEOVZVJC-BQYQJAHWSA-N	C15H14O2	COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2	Stilbenes	153.1421891
Pinosylvin methyl ether|C10276	271.0975798	-1	[M+HCOO]-	JVIXPWIEOVZVJC-BQYQJAHWSA-N	C15H14O2	COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2	Stilbenes	152.9152006
Anacrotine|C10277	350.1608877	-1	[M-H]-	NPYPUYCITBTPSF-TZCAYXSXSA-N	C18H25NO6	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C	Macrolides and analogues	184.1824517
Anacrotine|C10277	372.1428877	-1	[M+Na-2H]-	NPYPUYCITBTPSF-TZCAYXSXSA-N	C18H25NO6	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C	Macrolides and analogues	184.3722729
Anacrotine|C10277	396.1663877	-1	[M+HCOO]-	NPYPUYCITBTPSF-TZCAYXSXSA-N	C18H25NO6	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C	Macrolides and analogues	184.7159513
O-7-Angelylheliotridine|C10278	236.1291936	-1	[M-H]-	TYGYPIIOOQNWBU-ZVRIXJHSSA-N	C13H19NO3	C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO	Alkaloids and derivatives	159.3128973
O-7-Angelylheliotridine|C10278	258.1111936	-1	[M+Na-2H]-	TYGYPIIOOQNWBU-ZVRIXJHSSA-N	C13H19NO3	C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO	Alkaloids and derivatives	159.6172778
O-7-Angelylheliotridine|C10278	282.1346936	-1	[M+HCOO]-	TYGYPIIOOQNWBU-ZVRIXJHSSA-N	C13H19NO3	C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO	Alkaloids and derivatives	160.05961
Angularine|C10279	350.1608877	-1	[M-H]-	MCWACAVORNFEFS-HMNNQIDUSA-N	C18H25NO6	C/C=C\1/CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O	Pyrrolizidines	183.5252117
Angularine|C10279	372.1428877	-1	[M+Na-2H]-	MCWACAVORNFEFS-HMNNQIDUSA-N	C18H25NO6	C/C=C\1/CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O	Pyrrolizidines	183.6939005
Angularine|C10279	396.1663877	-1	[M+HCOO]-	MCWACAVORNFEFS-HMNNQIDUSA-N	C18H25NO6	C/C=C\1/CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O	Pyrrolizidines	184.0144784
Auriculine|C10280	558.3072178	-1	[M-H]-	FQXZITIIHQHGBC-KRYJLITLSA-N	C31H45NO8	CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)OC[C@H]3CCN4[C@@H]3CCC4)C	Phenolic glycosides	222.9221265
Auriculine|C10280	580.2892178	-1	[M+Na-2H]-	FQXZITIIHQHGBC-KRYJLITLSA-N	C31H45NO8	CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)OC[C@H]3CCN4[C@@H]3CCC4)C	Phenolic glycosides	225.6725604
Auriculine|C10280	604.3127178	-1	[M+HCOO]-	FQXZITIIHQHGBC-KRYJLITLSA-N	C31H45NO8	CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)OC[C@H]3CCN4[C@@H]3CCC4)C	Phenolic glycosides	228.8321882
4-Prenyldihydropinosylvin|C10281	281.1546801	-1	[M-H]-	WRBJIPNZGJUCOJ-UHFFFAOYSA-N	C19H22O2	CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C	Stilbenes	171.6944346
4-Prenyldihydropinosylvin|C10281	303.1366801	-1	[M+Na-2H]-	WRBJIPNZGJUCOJ-UHFFFAOYSA-N	C19H22O2	CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C	Stilbenes	171.496717
4-Prenyldihydropinosylvin|C10281	327.1601801	-1	[M+HCOO]-	WRBJIPNZGJUCOJ-UHFFFAOYSA-N	C19H22O2	CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C	Stilbenes	171.4248333
Clivoline|C10282	404.1714524	-1	[M-H]-	LIEIOJNANXUNDT-WIOQBUNOSA-N	C21H27NO7	C[C@@H]1/C=C(\C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C	Tricarboxylic acids and derivatives	196.1922864
Clivoline|C10282	426.1534524	-1	[M+Na-2H]-	LIEIOJNANXUNDT-WIOQBUNOSA-N	C21H27NO7	C[C@@H]1/C=C(\C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C	Tricarboxylic acids and derivatives	196.9197585
Clivoline|C10282	450.1769524	-1	[M+HCOO]-	LIEIOJNANXUNDT-WIOQBUNOSA-N	C21H27NO7	C[C@@H]1/C=C(\C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C	Tricarboxylic acids and derivatives	197.8587067
4'-Prenyloxyresveratrol|C10283	311.1288593	-1	[M-H]-	FEHGVKWVMWWVQZ-SNAWJCMRSA-N	C19H20O4	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)C	Stilbenes	175.1793205
4'-Prenyloxyresveratrol|C10283	333.1108593	-1	[M+Na-2H]-	FEHGVKWVMWWVQZ-SNAWJCMRSA-N	C19H20O4	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)C	Stilbenes	174.9750071
4'-Prenyloxyresveratrol|C10283	357.1343593	-1	[M+HCOO]-	FEHGVKWVMWWVQZ-SNAWJCMRSA-N	C19H20O4	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)C	Stilbenes	174.9010566
Crotanecine|C10284	170.0822434	-1	[M-H]-	VMWCRDCGNVMCGJ-BWZBUEFSSA-N	C8H13NO3	C1C=C([C@H]2N1C[C@H]([C@H]2O)O)CO	Alkaloids and derivatives	136.5004276
Crotanecine|C10284	192.0642434	-1	[M+Na-2H]-	VMWCRDCGNVMCGJ-BWZBUEFSSA-N	C8H13NO3	C1C=C([C@H]2N1C[C@H]([C@H]2O)O)CO	Alkaloids and derivatives	137.2454214
Crotanecine|C10284	216.0877434	-1	[M+HCOO]-	VMWCRDCGNVMCGJ-BWZBUEFSSA-N	C8H13NO3	C1C=C([C@H]2N1C[C@H]([C@H]2O)O)CO	Alkaloids and derivatives	138.1412427
4-Prenylresveratrol|C10285	295.1339447	-1	[M-H]-	WWFOQQIWOKJBSJ-SNAWJCMRSA-N	C19H20O3	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O)C	Stilbenes	171.9059403
4-Prenylresveratrol|C10285	317.1159447	-1	[M+Na-2H]-	WWFOQQIWOKJBSJ-SNAWJCMRSA-N	C19H20O3	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O)C	Stilbenes	171.6055382
4-Prenylresveratrol|C10285	341.1394447	-1	[M+HCOO]-	WWFOQQIWOKJBSJ-SNAWJCMRSA-N	C19H20O3	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O)C	Stilbenes	171.4240388
Doronine|C10286	458.1586948	-1	[M-H]-	VGRSISYREBBIAL-XAHVSKGQSA-N	C21H30ClNO8	C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O	Tricarboxylic acids and derivatives	204.6358278
Doronine|C10286	480.1406948	-1	[M+Na-2H]-	VGRSISYREBBIAL-XAHVSKGQSA-N	C21H30ClNO8	C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O	Tricarboxylic acids and derivatives	205.8726332
Doronine|C10286	504.1641948	-1	[M+HCOO]-	VGRSISYREBBIAL-XAHVSKGQSA-N	C21H30ClNO8	C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O	Tricarboxylic acids and derivatives	207.3698486
Pterostilbene|C10287	255.1026445	-1	[M-H]-	VLEUZFDZJKSGMX-ONEGZZNKSA-N	C16H16O3	COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC	Stilbenes	162.4550194
Pterostilbene|C10287	277.0846445	-1	[M+Na-2H]-	VLEUZFDZJKSGMX-ONEGZZNKSA-N	C16H16O3	COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC	Stilbenes	162.1534057
Pterostilbene|C10287	301.1081445	-1	[M+HCOO]-	VLEUZFDZJKSGMX-ONEGZZNKSA-N	C16H16O3	COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC	Stilbenes	161.9466174
Rhaponticin|C10288	419.1347325	-1	[M-H]-	GKAJCVFOJGXVIA-DXKBKAGUSA-N	C21H24O9	COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Stilbene glycosides	196.1057557
Rhaponticin|C10288	441.1167325	-1	[M+Na-2H]-	GKAJCVFOJGXVIA-DXKBKAGUSA-N	C21H24O9	COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Stilbene glycosides	196.7291249
Rhaponticin|C10288	465.1402325	-1	[M+HCOO]-	GKAJCVFOJGXVIA-DXKBKAGUSA-N	C21H24O9	COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	Stilbene glycosides	197.5656014
epsilon-Viniferin|C10289	453.1343386	-1	[M-H]-	FQWLMRXWKZGLFI-YVYUXZJTSA-N	C28H22O6	C1=CC(=CC=C1/C=C/C2=CC(=CC3=C2[C@H]([C@@H](O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O	2-arylbenzofuran flavonoids	204.5049764
epsilon-Viniferin|C10289	475.1163386	-1	[M+Na-2H]-	FQWLMRXWKZGLFI-YVYUXZJTSA-N	C28H22O6	C1=CC(=CC=C1/C=C/C2=CC(=CC3=C2[C@H]([C@@H](O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O	2-arylbenzofuran flavonoids	204.3364945
epsilon-Viniferin|C10289	499.1398386	-1	[M+HCOO]-	FQWLMRXWKZGLFI-YVYUXZJTSA-N	C28H22O6	C1=CC(=CC=C1/C=C/C2=CC(=CC3=C2[C@H]([C@@H](O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O	2-arylbenzofuran flavonoids	204.3240616
Acamelin|C10290	191.0349588	-1	[M-H]-	DNQLVCZXYPFUHF-UHFFFAOYSA-N	C10H8O4	CC1=CC2=C(O1)C(=O)C(=CC2=O)OC	Aryl ketones	140.7023096
Acamelin|C10290	213.0169588	-1	[M+Na-2H]-	DNQLVCZXYPFUHF-UHFFFAOYSA-N	C10H8O4	CC1=CC2=C(O1)C(=O)C(=CC2=O)OC	Aryl ketones	140.955745
Acamelin|C10290	237.0404588	-1	[M+HCOO]-	DNQLVCZXYPFUHF-UHFFFAOYSA-N	C10H8O4	CC1=CC2=C(O1)C(=O)C(=CC2=O)OC	Aryl ketones	141.3202307
Alizarin 2-methyl ether|C10291	253.0506089	-1	[M-H]-	BYQWRZGQEZAOPQ-UHFFFAOYSA-N	C15H10O4	COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	159.236948
Alizarin 2-methyl ether|C10291	275.0326089	-1	[M+Na-2H]-	BYQWRZGQEZAOPQ-UHFFFAOYSA-N	C15H10O4	COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	158.5233266
Alizarin 2-methyl ether|C10291	299.0561089	-1	[M+HCOO]-	BYQWRZGQEZAOPQ-UHFFFAOYSA-N	C15H10O4	COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	157.855837
Alkannin|C10292	287.0924737	-1	[M-H]-	NEZONWMXZKDMKF-JTQLQIEISA-N	C16H16O5	CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	Naphthoquinones	169.1759791
Alkannin|C10292	309.0744737	-1	[M+Na-2H]-	NEZONWMXZKDMKF-JTQLQIEISA-N	C16H16O5	CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	Naphthoquinones	169.0408054
Alkannin|C10292	333.0979737	-1	[M+HCOO]-	NEZONWMXZKDMKF-JTQLQIEISA-N	C16H16O5	CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	Naphthoquinones	169.0233802
Alkannin beta,beta-dimethylacrylate|C10293	369.1343386	-1	[M-H]-	BATBOVZTQBLKIL-KRWDZBQOSA-N	C21H22O6	CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C	Naphthoquinones	191.7711301
Alkannin beta,beta-dimethylacrylate|C10293	391.1163386	-1	[M+Na-2H]-	BATBOVZTQBLKIL-KRWDZBQOSA-N	C21H22O6	CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C	Naphthoquinones	191.7694029
Alkannin beta,beta-dimethylacrylate|C10293	415.1398386	-1	[M+HCOO]-	BATBOVZTQBLKIL-KRWDZBQOSA-N	C21H22O6	CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C	Naphthoquinones	191.9173375
Aloe-emodin|C10294	269.0455235	-1	[M-H]-	YDQWDHRMZQUTBA-UHFFFAOYSA-N	C15H10O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)CO)O	Anthraquinones	161.6623769
Aloe-emodin|C10294	291.0275235	-1	[M+Na-2H]-	YDQWDHRMZQUTBA-UHFFFAOYSA-N	C15H10O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)CO)O	Anthraquinones	161.0040007
Aloe-emodin|C10294	315.0510235	-1	[M+HCOO]-	YDQWDHRMZQUTBA-UHFFFAOYSA-N	C15H10O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)CO)O	Anthraquinones	160.4025094
Alteichin|C10295	349.0717383	-1	[M-H]-	MTOHOIPTYJIUCH-KPOBHBOGSA-N	C20H14O6	C1[C@@H]([C@@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@]2(C=CC(=O)C5=C(C=C4)O)O)O	Perylenequinones	181.7920806
Alteichin|C10295	371.0537383	-1	[M+Na-2H]-	MTOHOIPTYJIUCH-KPOBHBOGSA-N	C20H14O6	C1[C@@H]([C@@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@]2(C=CC(=O)C5=C(C=C4)O)O)O	Perylenequinones	180.970765
Alteichin|C10295	395.0772383	-1	[M+HCOO]-	MTOHOIPTYJIUCH-KPOBHBOGSA-N	C20H14O6	C1[C@@H]([C@@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@]2(C=CC(=O)C5=C(C=C4)O)O)O	Perylenequinones	180.2092212
Altersolanol A|C10296	335.0772176	-1	[M-H]-	VSMBLBOUQJNJIL-JJXSEGSLSA-N	C16H16O8	C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O)O)O	Hydroxyanthraquinones	177.1454173
Altersolanol A|C10296	357.0592176	-1	[M+Na-2H]-	VSMBLBOUQJNJIL-JJXSEGSLSA-N	C16H16O8	C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O)O)O	Hydroxyanthraquinones	176.9049792
Altersolanol A|C10296	381.0827176	-1	[M+HCOO]-	VSMBLBOUQJNJIL-JJXSEGSLSA-N	C16H16O8	C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O)O)O	Hydroxyanthraquinones	176.7768661
Anthragallol|C10297	255.0298734	-1	[M-H]-	AHKDJQYHVWSRLT-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O	Hydroxyanthraquinones	156.0560925
Anthragallol|C10297	277.0118734	-1	[M+Na-2H]-	AHKDJQYHVWSRLT-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O	Hydroxyanthraquinones	155.2955151
Anthragallol|C10297	301.0353734	-1	[M+HCOO]-	AHKDJQYHVWSRLT-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O	Hydroxyanthraquinones	154.5739992
Ardisianone|C10298	405.2646246	-1	[M-H]-	CVZNKLNAHBTINT-UHFFFAOYSA-N	C24H38O5	CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	205.083605
Ardisianone|C10298	427.2466246	-1	[M+Na-2H]-	CVZNKLNAHBTINT-UHFFFAOYSA-N	C24H38O5	CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	207.0213194
Ardisianone|C10298	451.2701246	-1	[M+HCOO]-	CVZNKLNAHBTINT-UHFFFAOYSA-N	C24H38O5	CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	209.31346
Echimidine|C10299	396.2027526	-1	[M-H]-	HRSGCYGUWHGOPY-LYHHMGRNSA-N	C20H31NO7	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O	Alkaloids and derivatives	194.3546066
Echimidine|C10299	418.1847526	-1	[M+Na-2H]-	HRSGCYGUWHGOPY-LYHHMGRNSA-N	C20H31NO7	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O	Alkaloids and derivatives	195.3738854
Echimidine|C10299	442.2082526	-1	[M+HCOO]-	HRSGCYGUWHGOPY-LYHHMGRNSA-N	C20H31NO7	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O	Alkaloids and derivatives	196.6337248
Aristolindiquinone|C10300	217.0506089	-1	[M-H]-	SJBCQYINLQWMKL-UHFFFAOYSA-N	C12H10O4	CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O	NA	147.1134117
Aristolindiquinone|C10300	239.0326089	-1	[M+Na-2H]-	SJBCQYINLQWMKL-UHFFFAOYSA-N	C12H10O4	CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O	NA	147.059728
Aristolindiquinone|C10300	263.0561089	-1	[M+HCOO]-	SJBCQYINLQWMKL-UHFFFAOYSA-N	C12H10O4	CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O	NA	147.0960462
Europine|C10301	328.1765378	-1	[M-H]-	ZNEMYFCJOCCUJN-VFFTVRQLSA-N	C16H27NO6	C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC	Alkaloids and derivatives	180.5668679
Europine|C10301	350.1585378	-1	[M+Na-2H]-	ZNEMYFCJOCCUJN-VFFTVRQLSA-N	C16H27NO6	C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC	Alkaloids and derivatives	181.0711546
Europine|C10301	374.1820378	-1	[M+HCOO]-	ZNEMYFCJOCCUJN-VFFTVRQLSA-N	C16H27NO6	C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC	Alkaloids and derivatives	181.7555546
Arnebinone|C10302	301.1445094	-1	[M-H]-	OXNJGMNJOVOFOW-UHFFFAOYSA-N	C18H22O4	CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C	Bicyclic monoterpenoids	177.2015454
Arnebinone|C10302	323.1265094	-1	[M+Na-2H]-	OXNJGMNJOVOFOW-UHFFFAOYSA-N	C18H22O4	CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C	Bicyclic monoterpenoids	177.4244431
Arnebinone|C10302	347.1500094	-1	[M+HCOO]-	OXNJGMNJOVOFOW-UHFFFAOYSA-N	C18H22O4	CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C	Bicyclic monoterpenoids	177.79574
Aurantio-obtusin beta-D-glucoside|C10303	491.1194764	-1	[M-H]-	LQYQYAJWKXDTHR-PHVGODQESA-N	C23H24O12	CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O	Hydroxyanthraquinones	209.3603786
Aurantio-obtusin beta-D-glucoside|C10303	513.1014764	-1	[M+Na-2H]-	LQYQYAJWKXDTHR-PHVGODQESA-N	C23H24O12	CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O	Hydroxyanthraquinones	210.2680585
Aurantio-obtusin beta-D-glucoside|C10303	537.1249764	-1	[M+HCOO]-	LQYQYAJWKXDTHR-PHVGODQESA-N	C23H24O12	CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O	Hydroxyanthraquinones	211.4140508
Fulvine|C10304	308.150323	-1	[M-H]-	PSUFRPOAICRSTC-ZLGRWFNRSA-N	C16H23NO5	C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C	Pyrrolizines	175.8688618
Fulvine|C10304	330.132323	-1	[M+Na-2H]-	PSUFRPOAICRSTC-ZLGRWFNRSA-N	C16H23NO5	C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C	Pyrrolizines	175.912671
Fulvine|C10304	354.155823	-1	[M+HCOO]-	PSUFRPOAICRSTC-ZLGRWFNRSA-N	C16H23NO5	C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C	Pyrrolizines	176.0879037
Barbaloin|C10305	417.1190825	-1	[M-H]-	AFHJQYHRLPMKHU-OSYMLPPYSA-N	C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O	Anthracenes	196.2514914
Barbaloin|C10305	439.1010825	-1	[M+Na-2H]-	AFHJQYHRLPMKHU-OSYMLPPYSA-N	C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O	Anthracenes	196.3984411
Barbaloin|C10305	463.1245825	-1	[M+HCOO]-	AFHJQYHRLPMKHU-OSYMLPPYSA-N	C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O	Anthracenes	196.7119865
Bikaverin|C10306	381.0615675	-1	[M-H]-	ZOQMSOSJEWBMHP-UHFFFAOYSA-N	C20H14O8	CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C4C(=C3O)C(=O)C=C(C4=O)OC)O)OC	Xanthones	190.4665589
Bikaverin|C10306	403.0435675	-1	[M+Na-2H]-	ZOQMSOSJEWBMHP-UHFFFAOYSA-N	C20H14O8	CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C4C(=C3O)C(=O)C=C(C4=O)OC)O)OC	Xanthones	190.1252493
Bikaverin|C10306	427.0670675	-1	[M+HCOO]-	ZOQMSOSJEWBMHP-UHFFFAOYSA-N	C20H14O8	CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C4C(=C3O)C(=O)C=C(C4=O)OC)O)OC	Xanthones	189.901409
Cascaroside A|C10307	579.171906	-1	[M-H]-	MNAYRSRTNMVAPR-ZHVWOXMGSA-N	C27H32O14	C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4[C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O	Phenolic glycosides	224.4813499
Cascaroside A|C10307	601.153906	-1	[M+Na-2H]-	MNAYRSRTNMVAPR-ZHVWOXMGSA-N	C27H32O14	C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4[C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O	Phenolic glycosides	226.1627187
Cascaroside A|C10307	625.177406	-1	[M+HCOO]-	MNAYRSRTNMVAPR-ZHVWOXMGSA-N	C27H32O14	C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4[C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O	Phenolic glycosides	228.156947
Cassiamin C|C10308	505.0928677	-1	[M-H]-	VUPMYTWJSPRETC-UHFFFAOYSA-N	C30H18O8	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O)C4=C(C=C5C(=C4O)C(=O)C6=C(C5=O)C=CC=C6O)C	Anthraquinones	213.6141183
Cassiamin C|C10308	527.0748677	-1	[M+Na-2H]-	VUPMYTWJSPRETC-UHFFFAOYSA-N	C30H18O8	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O)C4=C(C=C5C(=C4O)C(=O)C6=C(C5=O)C=CC=C6O)C	Anthraquinones	213.8887531
Cassiamin C|C10308	551.0983677	-1	[M+HCOO]-	VUPMYTWJSPRETC-UHFFFAOYSA-N	C30H18O8	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O)C4=C(C=C5C(=C4O)C(=O)C6=C(C5=O)C=CC=C6O)C	Anthraquinones	214.3627594
Cercosporin|C10309	533.1452972	-1	[M-H]-	MXLWQNCWIIZUQT-QWRGUYRKSA-N	C29H26O10	C[C@@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@H](C)O)OC)O)OCO3)O)OC)O	Perylenequinones	224.7012562
Cercosporin|C10309	555.1272972	-1	[M+Na-2H]-	MXLWQNCWIIZUQT-QWRGUYRKSA-N	C29H26O10	C[C@@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@H](C)O)OC)O)OCO3)O)OC)O	Perylenequinones	225.567053
Cercosporin|C10309	579.1507972	-1	[M+HCOO]-	MXLWQNCWIIZUQT-QWRGUYRKSA-N	C29H26O10	C[C@@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@H](C)O)OC)O)OCO3)O)OC)O	Perylenequinones	226.6680028
Chimaphylin|C10310	185.0607796	-1	[M-H]-	YZACZIYTZCJVSN-UHFFFAOYSA-N	C12H10O2	CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C	Naphthoquinones	140.3044339
Chimaphylin|C10310	207.0427796	-1	[M+Na-2H]-	YZACZIYTZCJVSN-UHFFFAOYSA-N	C12H10O2	CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C	Naphthoquinones	140.4470252
Chimaphylin|C10310	231.0662796	-1	[M+HCOO]-	YZACZIYTZCJVSN-UHFFFAOYSA-N	C12H10O2	CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C	Naphthoquinones	140.6900183
7-Chloroemodin|C10311	303.0065511	-1	[M-H]-	AVSZOSVPTLSHOV-UHFFFAOYSA-N	C15H9ClO5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)Cl)O)O	Hydroxyanthraquinones	164.5045107
7-Chloroemodin|C10311	324.9885511	-1	[M+Na-2H]-	AVSZOSVPTLSHOV-UHFFFAOYSA-N	C15H9ClO5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)Cl)O)O	Hydroxyanthraquinones	163.7528287
7-Chloroemodin|C10311	349.0120511	-1	[M+HCOO]-	AVSZOSVPTLSHOV-UHFFFAOYSA-N	C15H9ClO5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)Cl)O)O	Hydroxyanthraquinones	163.0547737
Danthron|C10312	239.0349588	-1	[M-H]-	QBPFLULOKWLNNW-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O	Anthraquinones	152.6107637
Danthron|C10312	261.0169588	-1	[M+Na-2H]-	QBPFLULOKWLNNW-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O	Anthraquinones	151.8683861
Danthron|C10312	285.0404588	-1	[M+HCOO]-	QBPFLULOKWLNNW-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O	Anthraquinones	151.1619189
Chryso-obtusin glucoside|C10313	519.1507766	-1	[M-H]-	QBFJCZWBSLFTEE-UWBHIVAPSA-N	C25H28O12	CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	218.0249285
Chryso-obtusin glucoside|C10313	541.1327766	-1	[M+Na-2H]-	QBFJCZWBSLFTEE-UWBHIVAPSA-N	C25H28O12	CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	219.4703011
Chryso-obtusin glucoside|C10313	565.1562766	-1	[M+HCOO]-	QBFJCZWBSLFTEE-UWBHIVAPSA-N	C25H28O12	CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	221.2031856
Chrysophanic acid 9-anthrone|C10314	239.0713443	-1	[M-H]-	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	C15H12O3	CC1=CC(=C2C(=C1)CC3=C(C2=O)C(=CC=C3)O)O	Anthracenes	156.5656389
Chrysophanic acid 9-anthrone|C10314	261.0533443	-1	[M+Na-2H]-	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	C15H12O3	CC1=CC(=C2C(=C1)CC3=C(C2=O)C(=CC=C3)O)O	Anthracenes	155.8681456
Chrysophanic acid 9-anthrone|C10314	285.0768443	-1	[M+HCOO]-	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	C15H12O3	CC1=CC(=C2C(=C1)CC3=C(C2=O)C(=CC=C3)O)O	Anthracenes	155.217416
Chrysophanol|C10315	253.0506089	-1	[M-H]-	LQGUBLBATBMXHT-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O	Anthraquinones	158.312639
Chrysophanol|C10315	275.0326089	-1	[M+Na-2H]-	LQGUBLBATBMXHT-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O	Anthraquinones	157.571594
Chrysophanol|C10315	299.0561089	-1	[M+HCOO]-	LQGUBLBATBMXHT-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O	Anthraquinones	156.8753477
Chrysophanol 8-O-beta-D-glucoside|C10316	415.1034324	-1	[M-H]-	WMMOMSNMMDMSRB-JNHRPPPUSA-N	C21H20O9	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthraquinones	194.2359527
Chrysophanol 8-O-beta-D-glucoside|C10316	437.0854324	-1	[M+Na-2H]-	WMMOMSNMMDMSRB-JNHRPPPUSA-N	C21H20O9	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthraquinones	194.3392323
Chrysophanol 8-O-beta-D-glucoside|C10316	461.1089324	-1	[M+HCOO]-	WMMOMSNMMDMSRB-JNHRPPPUSA-N	C21H20O9	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthraquinones	194.6026298
Coleone A|C10317	357.1343386	-1	[M-H]-	KGPUDFRSRWIMAU-GFOWMXPYSA-N	C20H22O6	CC1=C2C(=C(C3=C1C(=O)C(=O)C(=C3O)C(C)C)O)OC([C@]2(C)CC=C)O	NA	190.7582058
Coleone A|C10317	379.1163386	-1	[M+Na-2H]-	KGPUDFRSRWIMAU-GFOWMXPYSA-N	C20H22O6	CC1=C2C(=C(C3=C1C(=O)C(=O)C(=C3O)C(C)C)O)OC([C@]2(C)CC=C)O	NA	190.9348405
Coleone A|C10317	403.1398386	-1	[M+HCOO]-	KGPUDFRSRWIMAU-GFOWMXPYSA-N	C20H22O6	CC1=C2C(=C(C3=C1C(=O)C(=O)C(=C3O)C(C)C)O)OC([C@]2(C)CC=C)O	NA	191.2774558
Conocurvone|C10318	951.3749631	-1	[M-H]-	RHQKAXXTUCIZNS-UPMPAGDASA-N	C60H56O11	CC(=CCC[C@@]1(C=CC2=C(O1)C=CC3=C2C(=O)C(=O)C(=C3O)C4=C(C(=O)C5=C(C4=O)C=CC6=C5C=C[C@@](O6)(C)CCC=C(C)C)C7=C(C8=C(C9=C(C=C8)O[C@](C=C9)(C)CCC=C(C)C)C(=O)C7=O)O)C)C	NA	255.5966663
Conocurvone|C10318	973.3569631	-1	[M+Na-2H]-	RHQKAXXTUCIZNS-UPMPAGDASA-N	C60H56O11	CC(=CCC[C@@]1(C=CC2=C(O1)C=CC3=C2C(=O)C(=O)C(=C3O)C4=C(C(=O)C5=C(C4=O)C=CC6=C5C=C[C@@](O6)(C)CCC=C(C)C)C7=C(C8=C(C9=C(C=C8)O[C@](C=C9)(C)CCC=C(C)C)C(=O)C7=O)O)C)C	NA	260.8631781
Conocurvone|C10318	997.3804631	-1	[M+HCOO]-	RHQKAXXTUCIZNS-UPMPAGDASA-N	C60H56O11	CC(=CCC[C@@]1(C=CC2=C(O1)C=CC3=C2C(=O)C(=O)C(=C3O)C4=C(C(=O)C5=C(C4=O)C=CC6=C5C=C[C@@](O6)(C)CCC=C(C)C)C7=C(C8=C(C9=C(C=C8)O[C@](C=C9)(C)CCC=C(C)C)C(=O)C7=O)O)C)C	NA	266.6818413
Cornudentanone|C10320	377.2333245	-1	[M-H]-	JIUGZSYPFREDLG-UHFFFAOYSA-N	C22H34O5	CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	198.45481
Cornudentanone|C10320	399.2153245	-1	[M+Na-2H]-	JIUGZSYPFREDLG-UHFFFAOYSA-N	C22H34O5	CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	199.925354
Cornudentanone|C10320	423.2388245	-1	[M+HCOO]-	JIUGZSYPFREDLG-UHFFFAOYSA-N	C22H34O5	CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	201.7008267
Cyperaquinone|C10322	241.0506089	-1	[M-H]-	KFMPVUGBZZOSGH-UHFFFAOYSA-N	C14H10O4	CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C	Aryl ketones	155.2118505
Cyperaquinone|C10322	263.0326089	-1	[M+Na-2H]-	KFMPVUGBZZOSGH-UHFFFAOYSA-N	C14H10O4	CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C	Aryl ketones	154.5132545
Cyperaquinone|C10322	287.0561089	-1	[M+HCOO]-	KFMPVUGBZZOSGH-UHFFFAOYSA-N	C14H10O4	CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C	Aryl ketones	153.8604803
Cypripedin|C10323	283.0611736	-1	[M-H]-	BMYGDZTYQFCHKI-UHFFFAOYSA-N	C16H12O5	COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O	Phenanthrols	167.7794515
Cypripedin|C10323	305.0431736	-1	[M+Na-2H]-	BMYGDZTYQFCHKI-UHFFFAOYSA-N	C16H12O5	COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O	Phenanthrols	167.2633534
Cypripedin|C10323	329.0666736	-1	[M+HCOO]-	BMYGDZTYQFCHKI-UHFFFAOYSA-N	C16H12O5	COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O	Phenanthrols	166.8208676
Heliotrine|C10324	312.1816232	-1	[M-H]-	LMFKRLGHEKVMNT-UJDVCPFMSA-N	C16H27NO5	C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC	Alkaloids and derivatives	177.7027707
Heliotrine|C10324	334.1636232	-1	[M+Na-2H]-	LMFKRLGHEKVMNT-UJDVCPFMSA-N	C16H27NO5	C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC	Alkaloids and derivatives	178.2217587
Heliotrine|C10324	358.1871232	-1	[M+HCOO]-	LMFKRLGHEKVMNT-UJDVCPFMSA-N	C16H27NO5	C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC	Alkaloids and derivatives	178.9200176
Deoxylapachol|C10325	225.0920798	-1	[M-H]-	OSDFYZPKJKRCRR-UHFFFAOYSA-N	C15H14O2	CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C	Vitamin K compounds	154.7499962
Deoxylapachol|C10325	247.0740798	-1	[M+Na-2H]-	OSDFYZPKJKRCRR-UHFFFAOYSA-N	C15H14O2	CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C	Vitamin K compounds	154.5269421
Deoxylapachol|C10325	271.0975798	-1	[M+HCOO]-	OSDFYZPKJKRCRR-UHFFFAOYSA-N	C15H14O2	CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C	Vitamin K compounds	154.3955114
Indicine|C10326	298.1659731	-1	[M-H]-	SFVVQRJOGUKCEG-XTWPYSKKSA-N	C15H25NO5	C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O	Alkaloids and derivatives	173.3904106
Indicine|C10326	320.1479731	-1	[M+Na-2H]-	SFVVQRJOGUKCEG-XTWPYSKKSA-N	C15H25NO5	C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O	Alkaloids and derivatives	173.730966
Indicine|C10326	344.1714731	-1	[M+HCOO]-	SFVVQRJOGUKCEG-XTWPYSKKSA-N	C15H25NO5	C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O	Alkaloids and derivatives	174.2292714
Digiferrugineol|C10327	253.0506089	-1	[M-H]-	JCZCSQSSSAHDCB-UHFFFAOYSA-N	C15H10O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O	Anthraquinones	159.2113544
Digiferrugineol|C10327	275.0326089	-1	[M+Na-2H]-	JCZCSQSSSAHDCB-UHFFFAOYSA-N	C15H10O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O	Anthraquinones	158.5645389
Digiferrugineol|C10327	299.0561089	-1	[M+HCOO]-	JCZCSQSSSAHDCB-UHFFFAOYSA-N	C15H10O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O	Anthraquinones	157.9723057
1,4-Dihydroxy-2-methylanthraquinone|C10329	253.0506089	-1	[M-H]-	JXHLSZPLSSDYCF-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	158.3245919
1,4-Dihydroxy-2-methylanthraquinone|C10329	275.0326089	-1	[M+Na-2H]-	JXHLSZPLSSDYCF-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	157.5829068
1,4-Dihydroxy-2-methylanthraquinone|C10329	299.0561089	-1	[M+HCOO]-	JXHLSZPLSSDYCF-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	156.8859633
2,6-Dimethoxybenzoquinone|C10331	167.0349588	-1	[M-H]-	OLBNOBQOQZRLMP-UHFFFAOYSA-N	C8H8O4	COC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	133.0173989
2,6-Dimethoxybenzoquinone|C10331	189.0169588	-1	[M+Na-2H]-	OLBNOBQOQZRLMP-UHFFFAOYSA-N	C8H8O4	COC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	134.1701087
2,6-Dimethoxybenzoquinone|C10331	213.0404588	-1	[M+HCOO]-	OLBNOBQOQZRLMP-UHFFFAOYSA-N	C8H8O4	COC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	135.4989769
Diospyrin|C10332	373.0717383	-1	[M-H]-	WRFTYMHHWSAKSK-UHFFFAOYSA-N	C22H14O6	CC1=CC(=C2C(=C1)C(=O)C(=CC2=O)C3=C(C=C4C(=O)C=CC(=O)C4=C3O)C)O	Naphthoquinones	190.2654359
Diospyrin|C10332	395.0537383	-1	[M+Na-2H]-	WRFTYMHHWSAKSK-UHFFFAOYSA-N	C22H14O6	CC1=CC(=C2C(=C1)C(=O)C(=CC2=O)C3=C(C=C4C(=O)C=CC(=O)C4=C3O)C)O	Naphthoquinones	189.6995472
Diospyrin|C10332	419.0772383	-1	[M+HCOO]-	WRFTYMHHWSAKSK-UHFFFAOYSA-N	C22H14O6	CC1=CC(=C2C(=C1)C(=O)C(=CC2=O)C3=C(C=C4C(=O)C=CC(=O)C4=C3O)C)O	Naphthoquinones	189.2318366
Isatidine|C10333	366.1558023	-1	[M-H]-	IDIMIWQPUHURPV-WTWIWYCDSA-N	C18H25NO7	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C	Alkaloids and derivatives	187.9825682
Isatidine|C10333	388.1378023	-1	[M+Na-2H]-	IDIMIWQPUHURPV-WTWIWYCDSA-N	C18H25NO7	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C	Alkaloids and derivatives	188.5325879
Isatidine|C10333	412.1613023	-1	[M+HCOO]-	IDIMIWQPUHURPV-WTWIWYCDSA-N	C18H25NO7	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C	Alkaloids and derivatives	189.2309946
Dothistromin|C10334	371.0408321	-1	[M-H]-	FBPGRTYADYGYRG-AHBCHLHISA-N	C18H12O9	C1[C@@H](O[C@H]2[C@@]1(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=CC(=C5C4=O)O)O)O)O	Anthraquinones	184.638655
Dothistromin|C10334	393.0228321	-1	[M+Na-2H]-	FBPGRTYADYGYRG-AHBCHLHISA-N	C18H12O9	C1[C@@H](O[C@H]2[C@@]1(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=CC(=C5C4=O)O)O)O)O	Anthraquinones	184.0044798
Dothistromin|C10334	417.0463321	-1	[M+HCOO]-	FBPGRTYADYGYRG-AHBCHLHISA-N	C18H12O9	C1[C@@H](O[C@H]2[C@@]1(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=CC(=C5C4=O)O)O)O)O	Anthraquinones	183.4572148
Droserone|C10335	203.0349588	-1	[M-H]-	KILMMLMKSQWMTN-UHFFFAOYSA-N	C11H8O4	CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O	Naphthoquinones	141.964085
Droserone|C10335	225.0169588	-1	[M+Na-2H]-	KILMMLMKSQWMTN-UHFFFAOYSA-N	C11H8O4	CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O	Naphthoquinones	141.9821323
Droserone|C10335	249.0404588	-1	[M+HCOO]-	KILMMLMKSQWMTN-UHFFFAOYSA-N	C11H8O4	CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O	Naphthoquinones	142.0913477
Isolycopsamine|C10336	298.1659731	-1	[M-H]-	OMMHYUSJYAJBDU-BPGGGUHBSA-N	C15H25NO5	C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O	Alkaloids and derivatives	173.3880842
Isolycopsamine|C10336	320.1479731	-1	[M+Na-2H]-	OMMHYUSJYAJBDU-BPGGGUHBSA-N	C15H25NO5	C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O	Alkaloids and derivatives	173.7280832
Isolycopsamine|C10336	344.1714731	-1	[M+HCOO]-	OMMHYUSJYAJBDU-BPGGGUHBSA-N	C15H25NO5	C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O	Alkaloids and derivatives	174.2257835
Dunnione|C10337	241.0869944	-1	[M-H]-	WGENOABUKBFVAA-UHFFFAOYSA-N	C15H14O3	CC1C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)(C)C	Naphthofurans	160.8281308
Dunnione|C10337	263.0689944	-1	[M+Na-2H]-	WGENOABUKBFVAA-UHFFFAOYSA-N	C15H14O3	CC1C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)(C)C	Naphthofurans	160.5126649
Dunnione|C10337	287.0924944	-1	[M+HCOO]-	WGENOABUKBFVAA-UHFFFAOYSA-N	C15H14O3	CC1C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)(C)C	Naphthofurans	160.2803571
Echinone|C10338	343.1186885	-1	[M-H]-	SCIUCADXFKAPEB-INIZCTEOSA-N	C19H20O6	CC(=CC[C@@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1OC)O)OC(=O)C)C	Naphthoquinones	185.3531703
Echinone|C10338	365.1006885	-1	[M+Na-2H]-	SCIUCADXFKAPEB-INIZCTEOSA-N	C19H20O6	CC(=CC[C@@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1OC)O)OC(=O)C)C	Naphthoquinones	185.4295308
Echinone|C10338	389.1241885	-1	[M+HCOO]-	SCIUCADXFKAPEB-INIZCTEOSA-N	C19H20O6	CC(=CC[C@@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1OC)O)OC(=O)C)C	Naphthoquinones	185.6559529
Jacobine|C10339	350.1608877	-1	[M-H]-	IAPHXJRHXBQDQJ-WKMWQDDRSA-N	C18H25NO6	C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O	Alkaloids and derivatives	184.9889718
Jacobine|C10339	372.1428877	-1	[M+Na-2H]-	IAPHXJRHXBQDQJ-WKMWQDDRSA-N	C18H25NO6	C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O	Alkaloids and derivatives	184.9650513
Jacobine|C10339	396.1663877	-1	[M+HCOO]-	IAPHXJRHXBQDQJ-WKMWQDDRSA-N	C18H25NO6	C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O	Alkaloids and derivatives	185.0751747
Eleutherin|C10340	271.0975591	-1	[M-H]-	IAJIIJBMBCZPSW-DTWKUNHWSA-N	C16H16O4	C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC	Benzoisochromanequinones	168.9216373
Eleutherin|C10340	293.0795591	-1	[M+Na-2H]-	IAJIIJBMBCZPSW-DTWKUNHWSA-N	C16H16O4	C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC	Benzoisochromanequinones	168.6777985
Eleutherin|C10340	317.1030591	-1	[M+HCOO]-	IAJIIJBMBCZPSW-DTWKUNHWSA-N	C16H16O4	C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC	Benzoisochromanequinones	168.5341106
Lasiocarpine|C10341	410.2184027	-1	[M-H]-	QHOZSLCIKHUPSU-GTZNJGJUSA-N	C21H33NO7	C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O	Alkaloids and derivatives	198.2821957
Lasiocarpine|C10341	432.2004027	-1	[M+Na-2H]-	QHOZSLCIKHUPSU-GTZNJGJUSA-N	C21H33NO7	C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O	Alkaloids and derivatives	199.5482401
Lasiocarpine|C10341	456.2239027	-1	[M+HCOO]-	QHOZSLCIKHUPSU-GTZNJGJUSA-N	C21H33NO7	C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O	Alkaloids and derivatives	201.0798806
Embelin|C10342	293.1758095	-1	[M-H]-	IRSFLDGTOHBADP-UHFFFAOYSA-N	C17H26O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	176.6308474
Embelin|C10342	315.1578095	-1	[M+Na-2H]-	IRSFLDGTOHBADP-UHFFFAOYSA-N	C17H26O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	177.1623419
Embelin|C10342	339.1813095	-1	[M+HCOO]-	IRSFLDGTOHBADP-UHFFFAOYSA-N	C17H26O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	177.8917449
Emodin|C10343	269.0455235	-1	[M-H]-	RHMXXJGYXNZAPX-UHFFFAOYSA-N	C15H10O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O	Hydroxyanthraquinones	161.0694156
Emodin|C10343	291.0275235	-1	[M+Na-2H]-	RHMXXJGYXNZAPX-UHFFFAOYSA-N	C15H10O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O	Hydroxyanthraquinones	160.3280445
Emodin|C10343	315.0510235	-1	[M+HCOO]-	RHMXXJGYXNZAPX-UHFFFAOYSA-N	C15H10O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O	Hydroxyanthraquinones	159.6348527
Latifoline|C10344	392.1714524	-1	[M-H]-	LZKFLVDOCDILCY-CYSCPGKSSA-N	C20H27NO7	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]3([C@@H](C(=O)O[C@@H]3C)C)O	Alkaloids and derivatives	192.6567399
Latifoline|C10344	414.1534524	-1	[M+Na-2H]-	LZKFLVDOCDILCY-CYSCPGKSSA-N	C20H27NO7	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]3([C@@H](C(=O)O[C@@H]3C)C)O	Alkaloids and derivatives	193.2826793
Latifoline|C10344	438.1769524	-1	[M+HCOO]-	LZKFLVDOCDILCY-CYSCPGKSSA-N	C20H27NO7	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]3([C@@H](C(=O)O[C@@H]3C)C)O	Alkaloids and derivatives	194.1128536
Emodin 8-glucoside|C10345	431.098347	-1	[M-H]-	HSWIRQIYASIOBE-JNHRPPPUSA-N	C21H20O10	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Hydroxyanthraquinones	196.2803668
Emodin 8-glucoside|C10345	453.080347	-1	[M+Na-2H]-	HSWIRQIYASIOBE-JNHRPPPUSA-N	C21H20O10	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Hydroxyanthraquinones	196.4749413
Emodin 8-glucoside|C10345	477.103847	-1	[M+HCOO]-	HSWIRQIYASIOBE-JNHRPPPUSA-N	C21H20O10	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Hydroxyanthraquinones	196.8390946
Frangulin A|C10346	415.1034324	-1	[M-H]-	DTTVUKLWJFJOHO-FUCRAMRQSA-N	C21H20O9	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)C(=O)C4=CC(=CC(=C4C3=O)O)C)O)O)O)O	Anthraquinones	195.2242329
Frangulin A|C10346	437.0854324	-1	[M+Na-2H]-	DTTVUKLWJFJOHO-FUCRAMRQSA-N	C21H20O9	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)C(=O)C4=CC(=CC(=C4C3=O)O)C)O)O)O)O	Anthraquinones	195.3413441
Frangulin A|C10346	461.1089324	-1	[M+HCOO]-	DTTVUKLWJFJOHO-FUCRAMRQSA-N	C21H20O9	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)C(=O)C4=CC(=CC(=C4C3=O)O)C)O)O)O)O	Anthraquinones	195.6198604
Macrophylline|C10348	238.1448437	-1	[M-H]-	LVZCTOQMFLAKLI-CSZIUDOQSA-N	C13H21NO3	C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O	Pyrrolizidines	160.4676486
Macrophylline|C10348	260.1268437	-1	[M+Na-2H]-	LVZCTOQMFLAKLI-CSZIUDOQSA-N	C13H21NO3	C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O	Pyrrolizidines	160.8650603
Macrophylline|C10348	284.1503437	-1	[M+HCOO]-	LVZCTOQMFLAKLI-CSZIUDOQSA-N	C13H21NO3	C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O	Pyrrolizidines	161.4107587
Frangulin B|C10349	401.0877823	-1	[M-H]-	AEQMIFRODRFTJF-SLFFLAALSA-N	C20H18O9	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O	Anthraquinones	191.4303047
Frangulin B|C10349	423.0697823	-1	[M+Na-2H]-	AEQMIFRODRFTJF-SLFFLAALSA-N	C20H18O9	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O	Anthraquinones	191.380414
Frangulin B|C10349	447.0932823	-1	[M+HCOO]-	AEQMIFRODRFTJF-SLFFLAALSA-N	C20H18O9	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O	Anthraquinones	191.4743873
Monocrotaline|C10350	324.1452376	-1	[M-H]-	QVCMHGGNRFRMAD-XFGHUUIASA-N	C16H23NO6	C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O	Pyrrolizines	178.3023257
Monocrotaline|C10350	346.1272376	-1	[M+Na-2H]-	QVCMHGGNRFRMAD-XFGHUUIASA-N	C16H23NO6	C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O	Pyrrolizines	178.3471026
Monocrotaline|C10350	370.1507376	-1	[M+HCOO]-	QVCMHGGNRFRMAD-XFGHUUIASA-N	C16H23NO6	C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O	Pyrrolizines	178.5258241
Geranylbenzoquinone|C10351	243.13903	-1	[M-H]-	GAJSCEURGWVNBZ-NTUHNPAUSA-N	C16H20O2	CC(=CCC/C(=C/CC1=CC(=O)C=CC1=O)/C)C	Prenylquinones	162.8046759
Geranylbenzoquinone|C10351	265.12103	-1	[M+Na-2H]-	GAJSCEURGWVNBZ-NTUHNPAUSA-N	C16H20O2	CC(=CCC/C(=C/CC1=CC(=O)C=CC1=O)/C)C	Prenylquinones	163.1805079
Geranylbenzoquinone|C10351	289.14453	-1	[M+HCOO]-	GAJSCEURGWVNBZ-NTUHNPAUSA-N	C16H20O2	CC(=CCC/C(=C/CC1=CC(=O)C=CC1=O)/C)C	Prenylquinones	163.7177203
Hibiscoquinone A|C10352	257.081909	-1	[M-H]-	RYRSAPYRKZIJNE-UHFFFAOYSA-N	C15H14O4	CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O	Sesquiterpenoids	161.2978414
Hibiscoquinone A|C10352	279.063909	-1	[M+Na-2H]-	RYRSAPYRKZIJNE-UHFFFAOYSA-N	C15H14O4	CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O	Sesquiterpenoids	161.1121064
Hibiscoquinone A|C10352	303.087409	-1	[M+HCOO]-	RYRSAPYRKZIJNE-UHFFFAOYSA-N	C15H14O4	CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O	Sesquiterpenoids	161.0189508
Nemorensine|C10353	336.1816232	-1	[M-H]-	DNEINKNDPRUHLP-NDBJNJODSA-N	C18H27NO5	CC1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3[C@H](CC4)COC(=O)[C@@]1(O2)C)C	Macrolides and analogues	183.4650098
Nemorensine|C10353	358.1636232	-1	[M+Na-2H]-	DNEINKNDPRUHLP-NDBJNJODSA-N	C18H27NO5	CC1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3[C@H](CC4)COC(=O)[C@@]1(O2)C)C	Macrolides and analogues	183.5516975
Nemorensine|C10353	382.1871232	-1	[M+HCOO]-	DNEINKNDPRUHLP-NDBJNJODSA-N	C18H27NO5	CC1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3[C@H](CC4)COC(=O)[C@@]1(O2)C)C	Macrolides and analogues	183.7829304
2-Hydroxymethylanthraquinone|C10354	237.0556943	-1	[M-H]-	JYKHAJGLEVKEAA-UHFFFAOYSA-N	C15H10O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO	Anthraquinones	156.6098306
2-Hydroxymethylanthraquinone|C10354	259.0376943	-1	[M+Na-2H]-	JYKHAJGLEVKEAA-UHFFFAOYSA-N	C15H10O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO	Anthraquinones	155.9869058
2-Hydroxymethylanthraquinone|C10354	283.0611943	-1	[M+HCOO]-	JYKHAJGLEVKEAA-UHFFFAOYSA-N	C15H10O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO	Anthraquinones	155.4172631
Hypoxylone|C10355	331.0611736	-1	[M-H]-	DWPXLJQPGHLLCH-UHFFFAOYSA-N	C20H12O5	C1=CC2=C(C=CC(=C2C(=C1)O)O)C3=CC(=O)C4=C(C3=O)C=CC=C4O	Naphthoquinones	178.6418858
Hypoxylone|C10355	353.0431736	-1	[M+Na-2H]-	DWPXLJQPGHLLCH-UHFFFAOYSA-N	C20H12O5	C1=CC2=C(C=CC(=C2C(=C1)O)O)C3=CC(=O)C4=C(C3=O)C=CC=C4O	Naphthoquinones	177.6868476
Hypoxylone|C10355	377.0666736	-1	[M+HCOO]-	DWPXLJQPGHLLCH-UHFFFAOYSA-N	C20H12O5	C1=CC2=C(C=CC(=C2C(=C1)O)O)C3=CC(=O)C4=C(C3=O)C=CC=C4O	Naphthoquinones	176.7832085
Otonecine|C10356	184.0978935	-1	[M-H]-	GRAGROPQORVALZ-VKWJFSHESA-N	C9H15NO3	CN1CC[C@H](C(=O)/C(=C\C1)/CO)O	Trialkylamines	140.7308627
Otonecine|C10356	206.0798935	-1	[M+Na-2H]-	GRAGROPQORVALZ-VKWJFSHESA-N	C9H15NO3	CN1CC[C@H](C(=O)/C(=C\C1)/CO)O	Trialkylamines	141.7243154
Otonecine|C10356	230.1033935	-1	[M+HCOO]-	GRAGROPQORVALZ-VKWJFSHESA-N	C9H15NO3	CN1CC[C@H](C(=O)/C(=C\C1)/CO)O	Trialkylamines	142.8959869
Parsonsine|C10357	438.2133173	-1	[M-H]-	MPPSDVYCCOJJIB-QCNRXRGQSA-N	C22H33NO8	C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O	Macrolides and analogues	202.1156507
Parsonsine|C10357	460.1953173	-1	[M+Na-2H]-	MPPSDVYCCOJJIB-QCNRXRGQSA-N	C22H33NO8	C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O	Macrolides and analogues	203.0621793
Parsonsine|C10357	484.2188173	-1	[M+HCOO]-	MPPSDVYCCOJJIB-QCNRXRGQSA-N	C22H33NO8	C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O	Macrolides and analogues	204.2437491
Isodiospyrin|C10358	373.0717383	-1	[M-H]-	OEEOHKZVBKYMBA-UHFFFAOYSA-N	C22H14O6	CC1=CC(=C2C(=O)C=CC(=O)C2=C1C3=C(C=C4C(=O)C=CC(=O)C4=C3O)C)O	Naphthoquinones	190.040073
Isodiospyrin|C10358	395.0537383	-1	[M+Na-2H]-	OEEOHKZVBKYMBA-UHFFFAOYSA-N	C22H14O6	CC1=CC(=C2C(=O)C=CC(=O)C2=C1C3=C(C=C4C(=O)C=CC(=O)C4=C3O)C)O	Naphthoquinones	189.4033662
Isodiospyrin|C10358	419.0772383	-1	[M+HCOO]-	OEEOHKZVBKYMBA-UHFFFAOYSA-N	C22H14O6	CC1=CC(=C2C(=O)C=CC(=O)C2=C1C3=C(C=C4C(=O)C=CC(=O)C4=C3O)C)O	Naphthoquinones	188.8552624
Petasitenine|C10359	380.1714524	-1	[M-H]-	CZQLULNMKQAIQL-PFDMWMSASA-N	C19H27NO7	C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C	Azaspirodecane derivatives	191.1289079
Petasitenine|C10359	402.1534524	-1	[M+Na-2H]-	CZQLULNMKQAIQL-PFDMWMSASA-N	C19H27NO7	C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C	Azaspirodecane derivatives	191.5502405
Petasitenine|C10359	426.1769524	-1	[M+HCOO]-	CZQLULNMKQAIQL-PFDMWMSASA-N	C19H27NO7	C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C	Azaspirodecane derivatives	192.1523747
2-Isoprenylemodin|C10360	337.1081238	-1	[M-H]-	WQTDARJAYXTHNU-UHFFFAOYSA-N	C20H18O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CC=C(C)C)O)O	Hydroxyanthraquinones	182.6947321
2-Isoprenylemodin|C10360	359.0901238	-1	[M+Na-2H]-	WQTDARJAYXTHNU-UHFFFAOYSA-N	C20H18O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CC=C(C)C)O)O	Hydroxyanthraquinones	182.2729209
2-Isoprenylemodin|C10360	383.1136238	-1	[M+HCOO]-	WQTDARJAYXTHNU-UHFFFAOYSA-N	C20H18O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CC=C(C)C)O)O	Hydroxyanthraquinones	181.9618172
Phalaenopsine T|C10361	360.1816232	-1	[M-H]-	DGURJYWVIFRGSZ-FUHIMQAGSA-N	C20H27NO5	COC(=O)C[C@](CC1=CC=CC=C1)(C(=O)OC[C@H]2CCN3[C@H]2CCC3)O	Pyrrolizidines	186.9217651
Phalaenopsine T|C10361	382.1636232	-1	[M+Na-2H]-	DGURJYWVIFRGSZ-FUHIMQAGSA-N	C20H27NO5	COC(=O)C[C@](CC1=CC=CC=C1)(C(=O)OC[C@H]2CCN3[C@H]2CCC3)O	Pyrrolizidines	187.2984942
Phalaenopsine T|C10361	406.1871232	-1	[M+HCOO]-	DGURJYWVIFRGSZ-FUHIMQAGSA-N	C20H27NO5	COC(=O)C[C@](CC1=CC=CC=C1)(C(=O)OC[C@H]2CCN3[C@H]2CCC3)O	Pyrrolizidines	187.8543982
Kigelinone|C10362	257.0455235	-1	[M-H]-	CKCXAMWUYPZVFL-LURJTMIESA-N	C14H10O5	C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O	Naphthofurans	159.1025557
Kigelinone|C10362	279.0275235	-1	[M+Na-2H]-	CKCXAMWUYPZVFL-LURJTMIESA-N	C14H10O5	C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O	Naphthofurans	158.5418978
Kigelinone|C10362	303.0510235	-1	[M+HCOO]-	CKCXAMWUYPZVFL-LURJTMIESA-N	C14H10O5	C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O	Naphthofurans	158.0454209
Platyphylline|C10363	336.1816232	-1	[M-H]-	BTHCJHQOYFUIMG-REYNEDSXSA-N	C18H27NO5	C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C	Macrolides and analogues	182.4939529
Platyphylline|C10363	358.1636232	-1	[M+Na-2H]-	BTHCJHQOYFUIMG-REYNEDSXSA-N	C18H27NO5	C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C	Macrolides and analogues	182.72318
Platyphylline|C10363	382.1871232	-1	[M+HCOO]-	BTHCJHQOYFUIMG-REYNEDSXSA-N	C18H27NO5	C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C	Macrolides and analogues	183.1080943
Retrorsine|C10364	350.1608877	-1	[M-H]-	BCJMNZRQJAVDLD-CQRYIUNCSA-N	C18H25NO6	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C	Macrolides and analogues	183.4174731
Retrorsine|C10364	372.1428877	-1	[M+Na-2H]-	BCJMNZRQJAVDLD-CQRYIUNCSA-N	C18H25NO6	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C	Macrolides and analogues	183.5745009
Retrorsine|C10364	396.1663877	-1	[M+HCOO]-	BCJMNZRQJAVDLD-CQRYIUNCSA-N	C18H25NO6	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C	Macrolides and analogues	183.8823957
Knipholone|C10365	433.0928677	-1	[M-H]-	DUENHQWYLVQDQK-UHFFFAOYSA-N	C24H18O8	CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)OC)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O	Anthraquinones	203.449191
Knipholone|C10365	455.0748677	-1	[M+Na-2H]-	DUENHQWYLVQDQK-UHFFFAOYSA-N	C24H18O8	CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)OC)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O	Anthraquinones	203.4425619
Knipholone|C10365	479.0983677	-1	[M+HCOO]-	DUENHQWYLVQDQK-UHFFFAOYSA-N	C24H18O8	CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)OC)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O	Anthraquinones	203.5940514
Lapachol|C10366	241.0869944	-1	[M-H]-	CWPGNVFCJOPXFB-UHFFFAOYSA-N	C15H14O3	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	Naphthoquinones	158.4840253
Lapachol|C10366	263.0689944	-1	[M+Na-2H]-	CWPGNVFCJOPXFB-UHFFFAOYSA-N	C15H14O3	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	Naphthoquinones	158.2883185
Lapachol|C10366	287.0924944	-1	[M+HCOO]-	CWPGNVFCJOPXFB-UHFFFAOYSA-N	C15H14O3	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	Naphthoquinones	158.1903543
beta-Lapachone|C10367	241.0869944	-1	[M-H]-	QZPQTZZNNJUOLS-UHFFFAOYSA-N	C15H14O3	CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C	Naphthopyranones	160.8388074
beta-Lapachone|C10367	263.0689944	-1	[M+Na-2H]-	QZPQTZZNNJUOLS-UHFFFAOYSA-N	C15H14O3	CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C	Naphthopyranones	160.5026515
beta-Lapachone|C10367	287.0924944	-1	[M+HCOO]-	QZPQTZZNNJUOLS-UHFFFAOYSA-N	C15H14O3	CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C	Naphthopyranones	160.2499028
Lawsone|C10368	173.0243941	-1	[M-H]-	WVCHIGAIXREVNS-UHFFFAOYSA-N	C10H6O3	C1=CC=C2C(=C1)C(=CC(=O)C2=O)O	Naphthoquinones	134.2545155
Lawsone|C10368	195.0063941	-1	[M+Na-2H]-	WVCHIGAIXREVNS-UHFFFAOYSA-N	C10H6O3	C1=CC=C2C(=C1)C(=CC(=O)C2=O)O	Naphthoquinones	134.5642915
Lawsone|C10368	219.0298941	-1	[M+HCOO]-	WVCHIGAIXREVNS-UHFFFAOYSA-N	C10H6O3	C1=CC=C2C(=C1)C(=CC(=O)C2=O)O	Naphthoquinones	134.9801397
Lucidin|C10369	269.0455235	-1	[M-H]-	AMIDUPFSOUCLQB-UHFFFAOYSA-N	C15H10O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O	Hydroxyanthraquinones	161.6737562
Lucidin|C10369	291.0275235	-1	[M+Na-2H]-	AMIDUPFSOUCLQB-UHFFFAOYSA-N	C15H10O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O	Hydroxyanthraquinones	161.0147457
Lucidin|C10369	315.0510235	-1	[M+HCOO]-	AMIDUPFSOUCLQB-UHFFFAOYSA-N	C15H10O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O	Hydroxyanthraquinones	160.4125631
Lucidin omega-methyl ether|C10370	283.0611736	-1	[M-H]-	OBAYLECORSQIQW-UHFFFAOYSA-N	C16H12O5	COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	167.1418982
Lucidin omega-methyl ether|C10370	305.0431736	-1	[M+Na-2H]-	OBAYLECORSQIQW-UHFFFAOYSA-N	C16H12O5	COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	166.5613361
Lucidin omega-methyl ether|C10370	329.0666736	-1	[M+HCOO]-	OBAYLECORSQIQW-UHFFFAOYSA-N	C16H12O5	COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	166.0506893
Mansonone C|C10371	227.1077299	-1	[M-H]-	GREWJSSEUGRGIT-UHFFFAOYSA-N	C15H16O2	CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C	Sesquiterpenoids	157.2289647
Mansonone C|C10371	249.0897299	-1	[M+Na-2H]-	GREWJSSEUGRGIT-UHFFFAOYSA-N	C15H16O2	CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C	Sesquiterpenoids	157.1870485
Mansonone C|C10371	273.1132299	-1	[M+HCOO]-	GREWJSSEUGRGIT-UHFFFAOYSA-N	C15H16O2	CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C	Sesquiterpenoids	157.2458287
9-Methoxy-alpha-lapachone|C10372	271.0975591	-1	[M-H]-	PZZDIQYEWIHAEX-UHFFFAOYSA-N	C16H16O4	CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)C	Naphthopyranones	168.9561441
9-Methoxy-alpha-lapachone|C10372	293.0795591	-1	[M+Na-2H]-	PZZDIQYEWIHAEX-UHFFFAOYSA-N	C16H16O4	CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)C	Naphthopyranones	168.6690861
9-Methoxy-alpha-lapachone|C10372	317.1030591	-1	[M+HCOO]-	PZZDIQYEWIHAEX-UHFFFAOYSA-N	C16H16O4	CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)C	Naphthopyranones	168.4792688
5-O-Methylembelin|C10373	307.1914596	-1	[M-H]-	KHBJLRRAMCJZLZ-UHFFFAOYSA-N	C18H28O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O	P-benzoquinones	181.1326861
5-O-Methylembelin|C10373	329.1734596	-1	[M+Na-2H]-	KHBJLRRAMCJZLZ-UHFFFAOYSA-N	C18H28O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O	P-benzoquinones	181.8582288
5-O-Methylembelin|C10373	353.1969596	-1	[M+HCOO]-	KHBJLRRAMCJZLZ-UHFFFAOYSA-N	C18H28O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O	P-benzoquinones	182.8043616
Morindaparvin A|C10374	251.0349588	-1	[M-H]-	YBXYYSSRAZPEGN-UHFFFAOYSA-N	C15H8O4	C1OC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O	Anthraquinones	158.1364615
Morindaparvin A|C10374	273.0169588	-1	[M+Na-2H]-	YBXYYSSRAZPEGN-UHFFFAOYSA-N	C15H8O4	C1OC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O	Anthraquinones	157.0346488
Morindaparvin A|C10374	297.0404588	-1	[M+HCOO]-	YBXYYSSRAZPEGN-UHFFFAOYSA-N	C15H8O4	C1OC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O	Anthraquinones	155.9411765
Riddelline|C10375	348.1452376	-1	[M-H]-	SVCNNZDUGWLODJ-RAYFHMIRSA-N	C18H23NO6	C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O	Alkaloids and derivatives	182.2329382
Riddelline|C10375	370.1272376	-1	[M+Na-2H]-	SVCNNZDUGWLODJ-RAYFHMIRSA-N	C18H23NO6	C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O	Alkaloids and derivatives	182.2711953
Riddelline|C10375	394.1507376	-1	[M+HCOO]-	SVCNNZDUGWLODJ-RAYFHMIRSA-N	C18H23NO6	C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O	Alkaloids and derivatives	182.4480757
Morindone|C10376	269.0455235	-1	[M-H]-	BATFHSIVMJJJAF-UHFFFAOYSA-N	C15H10O5	CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O	Hydroxyanthraquinones	161.6759693
Morindone|C10376	291.0275235	-1	[M+Na-2H]-	BATFHSIVMJJJAF-UHFFFAOYSA-N	C15H10O5	CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O	Hydroxyanthraquinones	160.949084
Morindone|C10376	315.0510235	-1	[M+HCOO]-	BATFHSIVMJJJAF-UHFFFAOYSA-N	C15H10O5	CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O	Hydroxyanthraquinones	160.2729299
Nanafrocin|C10377	301.0717383	-1	[M-H]-	ZCJHPTKRISJQTN-JGVFFNPUSA-N	C16H14O6	C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O	Benzoisochromanequinones	171.8892581
Nanafrocin|C10377	323.0537383	-1	[M+Na-2H]-	ZCJHPTKRISJQTN-JGVFFNPUSA-N	C16H14O6	C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O	Benzoisochromanequinones	171.511929
Nanafrocin|C10377	347.0772383	-1	[M+HCOO]-	ZCJHPTKRISJQTN-JGVFFNPUSA-N	C16H14O6	C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O	Benzoisochromanequinones	171.2300158
Norobtusifolin|C10379	269.0455235	-1	[M-H]-	CQNVSNFEXPKHGW-UHFFFAOYSA-N	C15H10O5	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O	Hydroxyanthraquinones	161.0913109
Norobtusifolin|C10379	291.0275235	-1	[M+Na-2H]-	CQNVSNFEXPKHGW-UHFFFAOYSA-N	C15H10O5	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O	Hydroxyanthraquinones	160.3486617
Norobtusifolin|C10379	315.0510235	-1	[M+HCOO]-	CQNVSNFEXPKHGW-UHFFFAOYSA-N	C15H10O5	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O	Hydroxyanthraquinones	159.6540778
Rosmarinine|C10380	352.1765378	-1	[M-H]-	YEXVXKIMPBHRQR-VFQWDWSUSA-N	C18H27NO6	C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)C	Macrolides and analogues	184.6795475
Rosmarinine|C10380	374.1585378	-1	[M+Na-2H]-	YEXVXKIMPBHRQR-VFQWDWSUSA-N	C18H27NO6	C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)C	Macrolides and analogues	184.9615451
Rosmarinine|C10380	398.1820378	-1	[M+HCOO]-	YEXVXKIMPBHRQR-VFQWDWSUSA-N	C18H27NO6	C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)C	Macrolides and analogues	185.407159
Obtusifolin 2-glucoside|C10381	445.1139971	-1	[M-H]-	JMDQOFZFOJHOMU-UJPYTVAASA-N	C22H22O10	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	200.6854849
Obtusifolin 2-glucoside|C10381	467.0959971	-1	[M+Na-2H]-	JMDQOFZFOJHOMU-UJPYTVAASA-N	C22H22O10	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	201.103361
Obtusifolin 2-glucoside|C10381	491.1194971	-1	[M+HCOO]-	JMDQOFZFOJHOMU-UJPYTVAASA-N	C22H22O10	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	201.7127623
Physcion 8-gentiobioside|C10382	607.1668206	-1	[M-H]-	YMXXCMGLMRYEQD-BFTLVBKUSA-N	C28H32O15	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)O	Anthraquinones	225.8548997
Physcion 8-gentiobioside|C10382	629.1488206	-1	[M+Na-2H]-	YMXXCMGLMRYEQD-BFTLVBKUSA-N	C28H32O15	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)O	Anthraquinones	228.0544738
Physcion 8-gentiobioside|C10382	653.1723206	-1	[M+HCOO]-	YMXXCMGLMRYEQD-BFTLVBKUSA-N	C28H32O15	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)O	Anthraquinones	230.6049728
Sarracine|C10383	336.1816232	-1	[M-H]-	YMUQRQKYYOWGPN-SLEGRLQASA-N	C18H27NO5	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO	Pyrrolizidines	182.28626
Sarracine|C10383	358.1636232	-1	[M+Na-2H]-	YMUQRQKYYOWGPN-SLEGRLQASA-N	C18H27NO5	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO	Pyrrolizidines	182.8690419
Sarracine|C10383	382.1871232	-1	[M+HCOO]-	YMUQRQKYYOWGPN-SLEGRLQASA-N	C18H27NO5	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO	Pyrrolizidines	183.6442831
Physcion 8-glucoside|C10384	445.1139971	-1	[M-H]-	WLXGUTUUWXVZNM-DQMLXFRHSA-N	C22H22O10	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	200.5619861
Physcion 8-glucoside|C10384	467.0959971	-1	[M+Na-2H]-	WLXGUTUUWXVZNM-DQMLXFRHSA-N	C22H22O10	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	201.0236298
Physcion 8-glucoside|C10384	491.1194971	-1	[M+HCOO]-	WLXGUTUUWXVZNM-DQMLXFRHSA-N	C22H22O10	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthraquinones	201.6814418
Plastoquinone-9|C10385	747.6085324	-1	[M-H]-	FKUYMLZIRPABFK-IQSNHBBHSA-N	C53H80O2	CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C	Polyprenylbenzoquinones	257.7388324
Plastoquinone-9|C10385	769.5905324	-1	[M+Na-2H]-	FKUYMLZIRPABFK-IQSNHBBHSA-N	C53H80O2	CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C	Polyprenylbenzoquinones	260.5408035
Plastoquinone-9|C10385	793.6140324	-1	[M+HCOO]-	FKUYMLZIRPABFK-IQSNHBBHSA-N	C53H80O2	CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C	Polyprenylbenzoquinones	263.6832337
Senaetnine|C10386	388.1401523	-1	[M-H]-	NTGIQQBAUYBEBF-ZCXFZNNUSA-N	C20H23NO7	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C	Tricarboxylic acids and derivatives	193.0288211
Senaetnine|C10386	410.1221523	-1	[M+Na-2H]-	NTGIQQBAUYBEBF-ZCXFZNNUSA-N	C20H23NO7	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C	Tricarboxylic acids and derivatives	193.2370759
Senaetnine|C10386	434.1456523	-1	[M+HCOO]-	NTGIQQBAUYBEBF-ZCXFZNNUSA-N	C20H23NO7	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C	Tricarboxylic acids and derivatives	193.6070443
Plumbagin|C10387	187.0400442	-1	[M-H]-	VCMMXZQDRFWYSE-UHFFFAOYSA-N	C11H8O3	CC1=CC(=O)C2=C(C1=O)C=CC=C2O	Naphthoquinones	138.6564163
Plumbagin|C10387	209.0220442	-1	[M+Na-2H]-	VCMMXZQDRFWYSE-UHFFFAOYSA-N	C11H8O3	CC1=CC(=O)C2=C(C1=O)C=CC=C2O	Naphthoquinones	138.7878264
Plumbagin|C10387	233.0455442	-1	[M+HCOO]-	VCMMXZQDRFWYSE-UHFFFAOYSA-N	C11H8O3	CC1=CC(=O)C2=C(C1=O)C=CC=C2O	Naphthoquinones	139.0169221
Senampeline A|C10388	472.1976672	-1	[M-H]-	DZBWFFPQOFEYIE-LSKSLASESA-N	C25H31NO8	C/C=C(\C)/C(=O)O[C@@H]1C[C@@H](N2C1=C(C=C2)COC(=O)/C(=C/C)/COC(=O)C=C(C)C)OC(=O)C	Tetracarboxylic acids and derivatives	214.5943696
Senampeline A|C10388	494.1796672	-1	[M+Na-2H]-	DZBWFFPQOFEYIE-LSKSLASESA-N	C25H31NO8	C/C=C(\C)/C(=O)O[C@@H]1C[C@@H](N2C1=C(C=C2)COC(=O)/C(=C/C)/COC(=O)C=C(C)C)OC(=O)C	Tetracarboxylic acids and derivatives	215.704269
Senampeline A|C10388	518.2031672	-1	[M+HCOO]-	DZBWFFPQOFEYIE-LSKSLASESA-N	C25H31NO8	C/C=C(\C)/C(=O)O[C@@H]1C[C@@H](N2C1=C(C=C2)COC(=O)/C(=C/C)/COC(=O)C=C(C)C)OC(=O)C	Tetracarboxylic acids and derivatives	217.0709434
Prenylbenzoquinone|C10389	175.0764297	-1	[M-H]-	PJERCKGJJBCWEC-UHFFFAOYSA-N	C11H12O2	CC(=CCC1=CC(=O)C=CC1=O)C	Prenylquinones	139.3176326
Prenylbenzoquinone|C10389	197.0584297	-1	[M+Na-2H]-	PJERCKGJJBCWEC-UHFFFAOYSA-N	C11H12O2	CC(=CCC1=CC(=O)C=CC1=O)C	Prenylquinones	140.1620446
Prenylbenzoquinone|C10389	221.0819297	-1	[M+HCOO]-	PJERCKGJJBCWEC-UHFFFAOYSA-N	C11H12O2	CC(=CCC1=CC(=O)C=CC1=O)C	Prenylquinones	141.172246
Primin|C10390	207.1026445	-1	[M-H]-	WLWIMKWZMGJRBS-UHFFFAOYSA-N	C12H16O3	CCCCCC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	151.2359172
Primin|C10390	229.0846445	-1	[M+Na-2H]-	WLWIMKWZMGJRBS-UHFFFAOYSA-N	C12H16O3	CCCCCC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	151.8980434
Primin|C10390	253.1081445	-1	[M+HCOO]-	WLWIMKWZMGJRBS-UHFFFAOYSA-N	C12H16O3	CCCCCC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	152.7254385
Seneciphylline|C10391	332.150323	-1	[M-H]-	FCEVNJIUIMLVML-QPSVUOIXSA-N	C18H23NO5	C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O	Alkaloids and derivatives	181.0575458
Seneciphylline|C10391	354.132323	-1	[M+Na-2H]-	FCEVNJIUIMLVML-QPSVUOIXSA-N	C18H23NO5	C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O	Alkaloids and derivatives	181.0434877
Seneciphylline|C10391	378.155823	-1	[M+HCOO]-	FCEVNJIUIMLVML-QPSVUOIXSA-N	C18H23NO5	C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O	Alkaloids and derivatives	181.1600012
Pseudohypericin|C10392	519.0721322	-1	[M-H]-	YXBUQQDFTYOHQI-UHFFFAOYSA-N	C30H16O9	CC1=CC(=C2C3=C1C4=C5C(=C(C=C4CO)O)C(=O)C6=C(C=C(C7=C6C5=C3C8=C7C(=CC(=C8C2=O)O)O)O)O)O	Benzopyrenes	214.8345265
Pseudohypericin|C10392	541.0541322	-1	[M+Na-2H]-	YXBUQQDFTYOHQI-UHFFFAOYSA-N	C30H16O9	CC1=CC(=C2C3=C1C4=C5C(=C(C=C4CO)O)C(=O)C6=C(C=C(C7=C6C5=C3C8=C7C(=CC(=C8C2=O)O)O)O)O)O	Benzopyrenes	214.4947758
Pseudohypericin|C10392	565.0776322	-1	[M+HCOO]-	YXBUQQDFTYOHQI-UHFFFAOYSA-N	C30H16O9	CC1=CC(=C2C3=C1C4=C5C(=C(C=C4CO)O)C(=O)C6=C(C=C(C7=C6C5=C3C8=C7C(=CC(=C8C2=O)O)O)O)O)O	Benzopyrenes	214.2847661
Senecivernine|C10393	334.1659731	-1	[M-H]-	FLUOSFVUPTUYEX-QHOAOGIMSA-N	C18H25NO5	C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C	Macrolides and analogues	182.0714413
Senecivernine|C10393	356.1479731	-1	[M+Na-2H]-	FLUOSFVUPTUYEX-QHOAOGIMSA-N	C18H25NO5	C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C	Macrolides and analogues	182.2178822
Senecivernine|C10393	380.1714731	-1	[M+HCOO]-	FLUOSFVUPTUYEX-QHOAOGIMSA-N	C18H25NO5	C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C	Macrolides and analogues	182.5109986
Pseudopurpurin|C10394	299.0197027	-1	[M-H]-	OOKBSCGBRWBGFL-UHFFFAOYSA-N	C15H8O7	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3O)C(=O)O)O)O	Anthracenecarboxylic acids	164.7893438
Pseudopurpurin|C10394	321.0017027	-1	[M+Na-2H]-	OOKBSCGBRWBGFL-UHFFFAOYSA-N	C15H8O7	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3O)C(=O)O)O)O	Anthracenecarboxylic acids	163.9947171
Pseudopurpurin|C10394	345.0252027	-1	[M+HCOO]-	OOKBSCGBRWBGFL-UHFFFAOYSA-N	C15H8O7	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3O)C(=O)O)O)O	Anthracenecarboxylic acids	163.2493907
Purpurin|C10395	255.0298734	-1	[M-H]-	BBNQQADTFFCFGB-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O	Hydroxyanthraquinones	156.0560925
Purpurin|C10395	277.0118734	-1	[M+Na-2H]-	BBNQQADTFFCFGB-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O	Hydroxyanthraquinones	155.2955151
Purpurin|C10395	301.0353734	-1	[M+HCOO]-	BBNQQADTFFCFGB-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O	Hydroxyanthraquinones	154.5739992
Senkirkine|C10396	364.1765378	-1	[M-H]-	HPDHKHMHQGCNPE-QLJRNOHWSA-N	C19H27NO6	C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C	Macrolides and analogues	188.1460763
Senkirkine|C10396	386.1585378	-1	[M+Na-2H]-	HPDHKHMHQGCNPE-QLJRNOHWSA-N	C19H27NO6	C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C	Macrolides and analogues	188.7157685
Senkirkine|C10396	410.1820378	-1	[M+HCOO]-	HPDHKHMHQGCNPE-QLJRNOHWSA-N	C19H27NO6	C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C	Macrolides and analogues	189.4773762
Purpurin 1-methyl ether|C10397	269.0455235	-1	[M-H]-	NLORVHQRZMJFEZ-UHFFFAOYSA-N	C15H10O5	COC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)O	Hydroxyanthraquinones	161.211998
Purpurin 1-methyl ether|C10397	291.0275235	-1	[M+Na-2H]-	NLORVHQRZMJFEZ-UHFFFAOYSA-N	C15H10O5	COC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)O	Hydroxyanthraquinones	160.4800043
Purpurin 1-methyl ether|C10397	315.0510235	-1	[M+HCOO]-	NLORVHQRZMJFEZ-UHFFFAOYSA-N	C15H10O5	COC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)O	Hydroxyanthraquinones	159.7946511
Ramentaceone|C10398	187.0400442	-1	[M-H]-	OZUSCVSONBBWOR-UHFFFAOYSA-N	C11H8O3	CC1=CC(=C2C(=O)C=CC(=O)C2=C1)O	Naphthoquinones	138.7263996
Ramentaceone|C10398	209.0220442	-1	[M+Na-2H]-	OZUSCVSONBBWOR-UHFFFAOYSA-N	C11H8O3	CC1=CC(=C2C(=O)C=CC(=O)C2=C1)O	Naphthoquinones	138.8649114
Ramentaceone|C10398	233.0455442	-1	[M+HCOO]-	OZUSCVSONBBWOR-UHFFFAOYSA-N	C11H8O3	CC1=CC(=C2C(=O)C=CC(=O)C2=C1)O	Naphthoquinones	139.1017799
Rapanone|C10399	321.2071097	-1	[M-H]-	AMKNOBHCKRZHIO-UHFFFAOYSA-N	C19H30O4	CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	184.5389057
Rapanone|C10399	343.1891097	-1	[M+Na-2H]-	AMKNOBHCKRZHIO-UHFFFAOYSA-N	C19H30O4	CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	185.3248079
Rapanone|C10399	367.2126097	-1	[M+HCOO]-	AMKNOBHCKRZHIO-UHFFFAOYSA-N	C19H30O4	CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	186.3444001
Supinidine|C10400	138.0924141	-1	[M-H]-	XMJAZPFSQQKHEG-QMMMGPOBSA-N	C8H13NO	C1C[C@H]2C(=CCN2C1)CO	Alkaloids and derivatives	131.3396068
Supinidine|C10400	160.0744141	-1	[M+Na-2H]-	XMJAZPFSQQKHEG-QMMMGPOBSA-N	C8H13NO	C1C[C@H]2C(=CCN2C1)CO	Alkaloids and derivatives	132.6348143
Supinidine|C10400	184.0979141	-1	[M+HCOO]-	XMJAZPFSQQKHEG-QMMMGPOBSA-N	C8H13NO	C1C[C@H]2C(=CCN2C1)CO	Alkaloids and derivatives	134.1226629
Rhein|C10401	283.024788	-1	[M-H]-	FCDLCPWAQCPTKC-UHFFFAOYSA-N	C15H8O6	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O	Anthracenecarboxylic acids	162.3889454
Rhein|C10401	305.006788	-1	[M+Na-2H]-	FCDLCPWAQCPTKC-UHFFFAOYSA-N	C15H8O6	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O	Anthracenecarboxylic acids	161.5833094
Rhein|C10401	329.030288	-1	[M+HCOO]-	FCDLCPWAQCPTKC-UHFFFAOYSA-N	C15H8O6	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O	Anthracenecarboxylic acids	160.8227922
Rubiadin|C10402	253.0506089	-1	[M-H]-	IRZTUXPRIUZXMP-UHFFFAOYSA-N	C15H10O4	CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	158.3245919
Rubiadin|C10402	275.0326089	-1	[M+Na-2H]-	IRZTUXPRIUZXMP-UHFFFAOYSA-N	C15H10O4	CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	157.5829068
Rubiadin|C10402	299.0561089	-1	[M+HCOO]-	IRZTUXPRIUZXMP-UHFFFAOYSA-N	C15H10O4	CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	156.8859633
Sennoside A|C10404	861.1883439	-1	[M-H]-	IPQVTOJGNYVQEO-KGFNBKMBSA-N	C42H38O20	C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O	Anthracenecarboxylic acids	251.9483248
Sennoside A|C10404	883.1703439	-1	[M+Na-2H]-	IPQVTOJGNYVQEO-KGFNBKMBSA-N	C42H38O20	C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O	Anthracenecarboxylic acids	256.0210739
Sennoside A|C10404	907.1938439	-1	[M+HCOO]-	IPQVTOJGNYVQEO-KGFNBKMBSA-N	C42H38O20	C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O	Anthracenecarboxylic acids	260.5534426
Tectoquinone|C10405	221.0607796	-1	[M-H]-	NJWGQARXZDRHCD-UHFFFAOYSA-N	C15H10O2	CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O	Anthraquinones	152.2237614
Tectoquinone|C10405	243.0427796	-1	[M+Na-2H]-	NJWGQARXZDRHCD-UHFFFAOYSA-N	C15H10O2	CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O	Anthraquinones	151.5195805
Tectoquinone|C10405	267.0662796	-1	[M+HCOO]-	NJWGQARXZDRHCD-UHFFFAOYSA-N	C15H10O2	CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O	Anthraquinones	150.8563721
Tricrozarin A|C10406	293.0302674	-1	[M-H]-	RKJCLPSFLUKWQY-UHFFFAOYSA-N	C13H10O8	COC1=C(C(=O)C2=C(C1=O)C(=C3C(=C2O)OCO3)O)OC	Naphthoquinones	163.8055463
Tricrozarin A|C10406	315.0122674	-1	[M+Na-2H]-	RKJCLPSFLUKWQY-UHFFFAOYSA-N	C13H10O8	COC1=C(C(=O)C2=C(C1=O)C(=C3C(=C2O)OCO3)O)OC	Naphthoquinones	163.2817454
Tricrozarin A|C10406	339.0357674	-1	[M+HCOO]-	RKJCLPSFLUKWQY-UHFFFAOYSA-N	C13H10O8	COC1=C(C(=O)C2=C(C1=O)C(=C3C(=C2O)OCO3)O)OC	Naphthoquinones	162.8228136
Ventinone A|C10407	313.0717383	-1	[M-H]-	LYCLASMOMOWSCE-UHFFFAOYSA-N	C17H14O6	CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C=C(C=C3C2=O)OC)O)O	Anthraquinones	174.8066891
Ventinone A|C10407	335.0537383	-1	[M+Na-2H]-	LYCLASMOMOWSCE-UHFFFAOYSA-N	C17H14O6	CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C=C(C=C3C2=O)OC)O)O	Anthraquinones	174.2408085
Ventinone A|C10407	359.0772383	-1	[M+HCOO]-	LYCLASMOMOWSCE-UHFFFAOYSA-N	C17H14O6	CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C=C(C=C3C2=O)OC)O)O	Anthraquinones	173.7536495
Symlandine|C10408	380.207838	-1	[M-H]-	MVWPTZQHBOWRTF-QKJMJVMDSA-N	C20H31NO6	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O	Alkaloids and derivatives	191.726292
Symlandine|C10408	402.189838	-1	[M+Na-2H]-	MVWPTZQHBOWRTF-QKJMJVMDSA-N	C20H31NO6	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O	Alkaloids and derivatives	192.6752083
Symlandine|C10408	426.213338	-1	[M+HCOO]-	MVWPTZQHBOWRTF-QKJMJVMDSA-N	C20H31NO6	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O	Alkaloids and derivatives	193.8571732
Triangularine|C10410	334.1659731	-1	[M-H]-	GOENJWUGVSLZDQ-NCLHDQKXSA-N	C18H25NO5	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO	Alkaloids and derivatives	182.3784773
Triangularine|C10410	356.1479731	-1	[M+Na-2H]-	GOENJWUGVSLZDQ-NCLHDQKXSA-N	C18H25NO5	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO	Alkaloids and derivatives	182.813878
Triangularine|C10410	380.1714731	-1	[M+HCOO]-	GOENJWUGVSLZDQ-NCLHDQKXSA-N	C18H25NO5	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO	Alkaloids and derivatives	183.42688
Tussilagine|C10411	198.1135435	-1	[M-H]-	LADVYSUMGRTFSZ-QXFUBDJGSA-N	C10H17NO3	C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O	Pyrrolizidines	147.3124091
Tussilagine|C10411	220.0955435	-1	[M+Na-2H]-	LADVYSUMGRTFSZ-QXFUBDJGSA-N	C10H17NO3	C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O	Pyrrolizidines	147.8838051
Tussilagine|C10411	244.1190435	-1	[M+HCOO]-	LADVYSUMGRTFSZ-QXFUBDJGSA-N	C10H17NO3	C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O	Pyrrolizidines	148.601914
Uplandicine|C10412	356.1714524	-1	[M-H]-	IHRIHUJNKKMIDN-YYGKBEQOSA-N	C17H27NO7	C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O	Alkaloids and derivatives	185.7464914
Uplandicine|C10412	378.1534524	-1	[M+Na-2H]-	IHRIHUJNKKMIDN-YYGKBEQOSA-N	C17H27NO7	C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O	Alkaloids and derivatives	186.2969823
Uplandicine|C10412	402.1769524	-1	[M+HCOO]-	IHRIHUJNKKMIDN-YYGKBEQOSA-N	C17H27NO7	C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O	Alkaloids and derivatives	187.0369316
Dalbergin|C10414	267.066259	-1	[M-H]-	AZELSOYQOIUPBZ-UHFFFAOYSA-N	C16H12O4	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O	Neoflavones	163.1018127
Dalbergin|C10414	289.048259	-1	[M+Na-2H]-	AZELSOYQOIUPBZ-UHFFFAOYSA-N	C16H12O4	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O	Neoflavones	162.2658387
Dalbergin|C10414	313.071759	-1	[M+HCOO]-	AZELSOYQOIUPBZ-UHFFFAOYSA-N	C16H12O4	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O	Neoflavones	161.4729311
(+-)-Dalbergioidin|C10415	287.0560882	-1	[M-H]-	WNHXBLZBOWXNQO-UHFFFAOYSA-N	C15H12O6	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=C(C=C3)O)O	Isoflavanones	166.259669
(+-)-Dalbergioidin|C10415	309.0380882	-1	[M+Na-2H]-	WNHXBLZBOWXNQO-UHFFFAOYSA-N	C15H12O6	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=C(C=C3)O)O	Isoflavanones	165.7017102
(+-)-Dalbergioidin|C10415	333.0615882	-1	[M+HCOO]-	WNHXBLZBOWXNQO-UHFFFAOYSA-N	C15H12O6	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=C(C=C3)O)O	Isoflavanones	165.2192324
Dalpanin|C10416	533.1664266	-1	[M-H]-	FBAPMDCZDDOJRF-VEWMLLAHSA-N	C26H30O12	CC(C)(C1CC2=CC(=C(C=C2O1)O)C3COC4=C(C3=O)C(=CC(=C4[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O	Lignan glycosides	227.5190899
Dalpanin|C10416	555.1484266	-1	[M+Na-2H]-	FBAPMDCZDDOJRF-VEWMLLAHSA-N	C26H30O12	CC(C)(C1CC2=CC(=C(C=C2O1)O)C3COC4=C(C3=O)C(=CC(=C4[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O	Lignan glycosides	229.6374321
Dalpanin|C10416	579.1719266	-1	[M+HCOO]-	FBAPMDCZDDOJRF-VEWMLLAHSA-N	C26H30O12	CC(C)(C1CC2=CC(=C(C=C2O1)O)C3COC4=C(C3=O)C(=CC(=C4[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O	Lignan glycosides	232.11766
Deguelin|C10417	393.1343386	-1	[M-H]-	ORDAZKGHSNRHTD-UXHICEINSA-N	C23H22O6	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C	Rotenones	199.9059341
Deguelin|C10417	415.1163386	-1	[M+Na-2H]-	ORDAZKGHSNRHTD-UXHICEINSA-N	C23H22O6	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C	Rotenones	199.8648186
Deguelin|C10417	439.1398386	-1	[M+HCOO]-	ORDAZKGHSNRHTD-UXHICEINSA-N	C23H22O6	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C	Rotenones	199.980997
5-Deoxykievitone|C10418	339.1237739	-1	[M-H]-	JIJYZALGIIQXKE-UHFFFAOYSA-N	C20H20O5	CC(=CCC1=C(C=CC2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)C	8-prenylated isoflavanones	184.3419427
5-Deoxykievitone|C10418	361.1057739	-1	[M+Na-2H]-	JIJYZALGIIQXKE-UHFFFAOYSA-N	C20H20O5	CC(=CCC1=C(C=CC2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)C	8-prenylated isoflavanones	184.0945578
5-Deoxykievitone|C10418	385.1292739	-1	[M+HCOO]-	JIJYZALGIIQXKE-UHFFFAOYSA-N	C20H20O5	CC(=CCC1=C(C=CC2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)C	8-prenylated isoflavanones	183.9756921
Ferreirin|C10419	301.0717383	-1	[M-H]-	CBEPNYOFLRIAGR-UHFFFAOYSA-N	C16H14O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylated isoflavonoids	171.4171423
Ferreirin|C10419	323.0537383	-1	[M+Na-2H]-	CBEPNYOFLRIAGR-UHFFFAOYSA-N	C16H14O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylated isoflavonoids	170.9450138
Ferreirin|C10419	347.0772383	-1	[M+HCOO]-	CBEPNYOFLRIAGR-UHFFFAOYSA-N	C16H14O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylated isoflavonoids	170.5617785
Genistein 8-C-glucoside|C10420	431.098347	-1	[M-H]-	HIWJJOYYZFELEZ-FFYOZGDPSA-N	C21H20O10	C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Isoflavonoid C-glycosides	200.8468654
Genistein 8-C-glucoside|C10420	453.080347	-1	[M+Na-2H]-	HIWJJOYYZFELEZ-FFYOZGDPSA-N	C21H20O10	C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Isoflavonoid C-glycosides	201.3810411
Genistein 8-C-glucoside|C10420	477.103847	-1	[M+HCOO]-	HIWJJOYYZFELEZ-FFYOZGDPSA-N	C21H20O10	C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Isoflavonoid C-glycosides	202.1275464
Glabridin|C10421	323.1288593	-1	[M-H]-	LBQIJVLKGVZRIW-ZDUSSCGKSA-N	C20H20O4	CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C	Pyranoisoflavonoids	183.7955942
Glabridin|C10421	345.1108593	-1	[M+Na-2H]-	LBQIJVLKGVZRIW-ZDUSSCGKSA-N	C20H20O4	CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C	Pyranoisoflavonoids	183.4036031
Glabridin|C10421	369.1343593	-1	[M+HCOO]-	LBQIJVLKGVZRIW-ZDUSSCGKSA-N	C20H20O4	CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C	Pyranoisoflavonoids	183.1250118
(-)-Glyceollin II|C10422	337.1081238	-1	[M-H]-	DDJVLBCETGUEBO-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	186.8386269
(-)-Glyceollin II|C10422	359.0901238	-1	[M+Na-2H]-	DDJVLBCETGUEBO-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	186.3404839
(-)-Glyceollin II|C10422	383.1136238	-1	[M+HCOO]-	DDJVLBCETGUEBO-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	185.9463397
Hildecarpin|C10424	329.0666529	-1	[M-H]-	DQXBSJMCLQLJKV-DLBZAZTESA-N	C17H14O7	COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O	Pterocarpans	179.324101
Hildecarpin|C10424	351.0486529	-1	[M+Na-2H]-	DQXBSJMCLQLJKV-DLBZAZTESA-N	C17H14O7	COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O	Pterocarpans	178.5881416
Hildecarpin|C10424	375.0721529	-1	[M+HCOO]-	DQXBSJMCLQLJKV-DLBZAZTESA-N	C17H14O7	COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O	Pterocarpans	177.9224038
Hispaglabridin A|C10425	391.1914596	-1	[M-H]-	HZHXMXSXYQCAIG-KRWDZBQOSA-N	C25H28O4	CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C	Pyranoisoflavonoids	200.3724786
Hispaglabridin A|C10425	413.1734596	-1	[M+Na-2H]-	HZHXMXSXYQCAIG-KRWDZBQOSA-N	C25H28O4	CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C	Pyranoisoflavonoids	200.6224076
Hispaglabridin A|C10425	437.1969596	-1	[M+HCOO]-	HZHXMXSXYQCAIG-KRWDZBQOSA-N	C25H28O4	CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C	Pyranoisoflavonoids	201.0657835
1'-Acetoxychavicol acetate|C10426	233.081909	-1	[M-H]-	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N	C13H14O4	CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C	Phenol esters	154.841173
1'-Acetoxychavicol acetate|C10426	255.063909	-1	[M+Na-2H]-	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N	C13H14O4	CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C	Phenol esters	155.1146763
1'-Acetoxychavicol acetate|C10426	279.087409	-1	[M+HCOO]-	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N	C13H14O4	CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C	Phenol esters	155.5188653
1'-Acetoxyeugenol acetate|C10427	263.0924737	-1	[M-H]-	NKRBAUXTIWONOV-LBPRGKRZSA-N	C14H16O5	CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC	Phenol esters	162.630061
1'-Acetoxyeugenol acetate|C10427	285.0744737	-1	[M+Na-2H]-	NKRBAUXTIWONOV-LBPRGKRZSA-N	C14H16O5	CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC	Phenol esters	162.8534123
1'-Acetoxyeugenol acetate|C10427	309.0979737	-1	[M+HCOO]-	NKRBAUXTIWONOV-LBPRGKRZSA-N	C14H16O5	CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC	Phenol esters	163.2112323
Anethole|C10428	147.0815151	-1	[M-H]-	RUVINXPYWBROJD-ONEGZZNKSA-N	C10H12O	C/C=C/C1=CC=C(C=C1)OC	Anisoles	132.283066
Anethole|C10428	169.0635151	-1	[M+Na-2H]-	RUVINXPYWBROJD-ONEGZZNKSA-N	C10H12O	C/C=C/C1=CC=C(C=C1)OC	Anisoles	133.5919508
Anethole|C10428	193.0870151	-1	[M+HCOO]-	RUVINXPYWBROJD-ONEGZZNKSA-N	C10H12O	C/C=C/C1=CC=C(C=C1)OC	Anisoles	135.1001
Apiole|C10429	221.081909	-1	[M-H]-	QQRSPHJOOXUALR-UHFFFAOYSA-N	C12H14O4	COC1=C2C(=C(C(=C1)CC=C)OC)OCO2	Benzodioxoles	150.6600259
Apiole|C10429	243.063909	-1	[M+Na-2H]-	QQRSPHJOOXUALR-UHFFFAOYSA-N	C12H14O4	COC1=C2C(=C(C(=C1)CC=C)OC)OCO2	Benzodioxoles	150.7186755
Apiole|C10429	267.087409	-1	[M+HCOO]-	QQRSPHJOOXUALR-UHFFFAOYSA-N	C12H14O4	COC1=C2C(=C(C(=C1)CC=C)OC)OCO2	Benzodioxoles	150.8821871
beta-Asarone|C10430	207.1026445	-1	[M-H]-	RKFAZBXYICVSKP-WAYWQWQTSA-N	C12H16O3	C/C=C\C1=CC(=C(C=C1OC)OC)OC	Anisoles	149.2087985
beta-Asarone|C10430	229.0846445	-1	[M+Na-2H]-	RKFAZBXYICVSKP-WAYWQWQTSA-N	C12H16O3	C/C=C\C1=CC(=C(C=C1OC)OC)OC	Anisoles	149.8530201
beta-Asarone|C10430	253.1081445	-1	[M+HCOO]-	RKFAZBXYICVSKP-WAYWQWQTSA-N	C12H16O3	C/C=C\C1=CC(=C(C=C1OC)OC)OC	Anisoles	150.6545473
Caffeic acid 3-glucoside|C10431	341.0877823	-1	[M-H]-	QOPSZFXPZWQLOG-VHCZEJTMSA-N	C15H18O9	C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Phenolic glycosides	174.9406901
Caffeic acid 3-glucoside|C10431	363.0697823	-1	[M+Na-2H]-	QOPSZFXPZWQLOG-VHCZEJTMSA-N	C15H18O9	C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Phenolic glycosides	174.9224637
Caffeic acid 3-glucoside|C10431	387.0932823	-1	[M+HCOO]-	QOPSZFXPZWQLOG-VHCZEJTMSA-N	C15H18O9	C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O	Phenolic glycosides	175.034609
1-Caffeoyl-4-deoxyquinic acid|C10432	337.0928677	-1	[M-H]-	IQRPXVABWMLCMZ-LOMYTOQZSA-N	C16H18O8	C1[C@@H](CC(C[C@H]1O)(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O	Coumaric acids and derivatives	175.5113982
1-Caffeoyl-4-deoxyquinic acid|C10432	359.0748677	-1	[M+Na-2H]-	IQRPXVABWMLCMZ-LOMYTOQZSA-N	C16H18O8	C1[C@@H](CC(C[C@H]1O)(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O	Coumaric acids and derivatives	175.5018404
1-Caffeoyl-4-deoxyquinic acid|C10432	383.0983677	-1	[M+HCOO]-	IQRPXVABWMLCMZ-LOMYTOQZSA-N	C16H18O8	C1[C@@H](CC(C[C@H]1O)(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O	Coumaric acids and derivatives	175.6234265
1-Caffeoyl-beta-D-glucose|C10433	341.0877823	-1	[M-H]-	WQSDYZZEIBAPIN-VBQORRLJSA-N	C15H18O9	C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O	Hydroxycinnamic acid glycosides	175.3237344
1-Caffeoyl-beta-D-glucose|C10433	363.0697823	-1	[M+Na-2H]-	WQSDYZZEIBAPIN-VBQORRLJSA-N	C15H18O9	C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O	Hydroxycinnamic acid glycosides	175.3344218
1-Caffeoyl-beta-D-glucose|C10433	387.0932823	-1	[M+HCOO]-	WQSDYZZEIBAPIN-VBQORRLJSA-N	C15H18O9	C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O	Hydroxycinnamic acid glycosides	175.4791001
5-O-Caffeoylshikimic acid|C10434	335.0772176	-1	[M-H]-	QMPHZIPNNJOWQI-GDDAOPKQSA-N	C16H16O8	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O	Coumaric acids and derivatives	174.7569033
5-O-Caffeoylshikimic acid|C10434	357.0592176	-1	[M+Na-2H]-	QMPHZIPNNJOWQI-GDDAOPKQSA-N	C16H16O8	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O	Coumaric acids and derivatives	174.6616794
5-O-Caffeoylshikimic acid|C10434	381.0827176	-1	[M+HCOO]-	QMPHZIPNNJOWQI-GDDAOPKQSA-N	C16H16O8	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O	Coumaric acids and derivatives	174.6893361
Carpacin|C10435	191.0713443	-1	[M-H]-	OTRFVHWXENKCEG-ONEGZZNKSA-N	C11H12O3	C/C=C/C1=CC2=C(C=C1OC)OCO2	Benzodioxoles	142.8584987
Carpacin|C10435	213.0533443	-1	[M+Na-2H]-	OTRFVHWXENKCEG-ONEGZZNKSA-N	C11H12O3	C/C=C/C1=CC2=C(C=C1OC)OCO2	Benzodioxoles	143.1421084
Carpacin|C10435	237.0768443	-1	[M+HCOO]-	OTRFVHWXENKCEG-ONEGZZNKSA-N	C11H12O3	C/C=C/C1=CC2=C(C=C1OC)OCO2	Benzodioxoles	143.5423825
Centrolobine|C10436	311.1652448	-1	[M-H]-	VKLGDLFSGNHXAV-UXHICEINSA-N	C20H24O3	COC1=CC=C(C=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O	Linear diarylheptanoids	183.7440016
Centrolobine|C10436	333.1472448	-1	[M+Na-2H]-	VKLGDLFSGNHXAV-UXHICEINSA-N	C20H24O3	COC1=CC=C(C=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O	Linear diarylheptanoids	184.0982982
Centrolobine|C10436	357.1707448	-1	[M+HCOO]-	VKLGDLFSGNHXAV-UXHICEINSA-N	C20H24O3	COC1=CC=C(C=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O	Linear diarylheptanoids	184.6394525
Chicoric acid|C10437	473.0725262	-1	[M-H]-	YDDGKXBLOXEEMN-IABMMNSOSA-N	C22H18O12	C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O	Tetracarboxylic acids and derivatives	200.9189482
Chicoric acid|C10437	495.0545262	-1	[M+Na-2H]-	YDDGKXBLOXEEMN-IABMMNSOSA-N	C22H18O12	C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O	Tetracarboxylic acids and derivatives	201.4811263
Chicoric acid|C10437	519.0780262	-1	[M+HCOO]-	YDDGKXBLOXEEMN-IABMMNSOSA-N	C22H18O12	C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O	Tetracarboxylic acids and derivatives	202.2461951
4'-Cinnamoylmussatioside|C10439	707.2556357	-1	[M-H]-	YQECXCJMTXVAQP-VFGRUNSYSA-N	C34H44O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)OC(=O)/C=C/C5=CC=CC=C5	Oligosaccharides	233.4945554
4'-Cinnamoylmussatioside|C10439	729.2376357	-1	[M+Na-2H]-	YQECXCJMTXVAQP-VFGRUNSYSA-N	C34H44O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)OC(=O)/C=C/C5=CC=CC=C5	Oligosaccharides	237.1480372
4'-Cinnamoylmussatioside|C10439	753.2611357	-1	[M+HCOO]-	YQECXCJMTXVAQP-VFGRUNSYSA-N	C34H44O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)OC(=O)/C=C/C5=CC=CC=C5	Oligosaccharides	241.256709
4-p-Coumaroylquinic acid|C10441	337.0928677	-1	[M-H]-	XWRHBGVVCOSNKO-OPGYGNEESA-N	C16H18O8	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O	Quinic acids and derivatives	176.0679034
4-p-Coumaroylquinic acid|C10441	359.0748677	-1	[M+Na-2H]-	XWRHBGVVCOSNKO-OPGYGNEESA-N	C16H18O8	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O	Quinic acids and derivatives	176.1117669
4-p-Coumaroylquinic acid|C10441	383.0983677	-1	[M+HCOO]-	XWRHBGVVCOSNKO-OPGYGNEESA-N	C16H18O8	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O	Quinic acids and derivatives	176.2935468
Curcumin|C10443	367.1186885	-1	[M-H]-	ZIUSSTSXXLLKKK-KOBPDPAPSA-N	C21H20O6	COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O	Curcuminoids	187.7657751
Curcumin|C10443	389.1006885	-1	[M+Na-2H]-	ZIUSSTSXXLLKKK-KOBPDPAPSA-N	C21H20O6	COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O	Curcuminoids	188.1387395
Curcumin|C10443	413.1241885	-1	[M+HCOO]-	ZIUSSTSXXLLKKK-KOBPDPAPSA-N	C21H20O6	COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O	Curcuminoids	188.7065072
3'-Demethoxypiplartine|C10444	286.1084582	-1	[M-H]-	GZWWKXIXYHBDDX-VQHVLOKHSA-N	C16H17NO4	COC1=C(C=C(C=C1)/C=C/C(=O)N2CCC=CC2=O)OC	Cinnamic acids and derivatives	170.5272684
3'-Demethoxypiplartine|C10444	308.0904582	-1	[M+Na-2H]-	GZWWKXIXYHBDDX-VQHVLOKHSA-N	C16H17NO4	COC1=C(C=C(C=C1)/C=C/C(=O)N2CCC=CC2=O)OC	Cinnamic acids and derivatives	170.5215915
3'-Demethoxypiplartine|C10444	332.1139582	-1	[M+HCOO]-	GZWWKXIXYHBDDX-VQHVLOKHSA-N	C16H17NO4	COC1=C(C=C(C=C1)/C=C/C(=O)N2CCC=CC2=O)OC	Cinnamic acids and derivatives	170.6390223
1,3-Dicaffeoylquinic acid|C10445	515.1194764	-1	[M-H]-	YDDUMTOHNYZQPO-RVXRWRFUSA-N	C25H24O12	C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O	Quinic acids and derivatives	208.9869522
1,3-Dicaffeoylquinic acid|C10445	537.1014764	-1	[M+Na-2H]-	YDDUMTOHNYZQPO-RVXRWRFUSA-N	C25H24O12	C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O	Quinic acids and derivatives	210.1103115
1,3-Dicaffeoylquinic acid|C10445	561.1249764	-1	[M+HCOO]-	YDDUMTOHNYZQPO-RVXRWRFUSA-N	C25H24O12	C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O	Quinic acids and derivatives	211.4898341
Diferulic acid|C10446	385.0928677	-1	[M-H]-	LBQZVWQOPFFQJI-GGWOSOGESA-N	C20H18O8	COC1=C(C(=CC(=C1)/C=C/C(=O)O)C2=CC(=CC(=C2O)OC)/C=C/C(=O)O)O	Biphenyls and derivatives	189.7793681
Diferulic acid|C10446	407.0748677	-1	[M+Na-2H]-	LBQZVWQOPFFQJI-GGWOSOGESA-N	C20H18O8	COC1=C(C(=CC(=C1)/C=C/C(=O)O)C2=CC(=CC(=C2O)OC)/C=C/C(=O)O)O	Biphenyls and derivatives	189.9267862
Diferulic acid|C10446	431.0983677	-1	[M+HCOO]-	LBQZVWQOPFFQJI-GGWOSOGESA-N	C20H18O8	COC1=C(C(=CC(=C1)/C=C/C(=O)O)C2=CC(=CC(=C2O)OC)/C=C/C(=O)O)O	Biphenyls and derivatives	190.2404175
3,4-Dihydroxyphenylpropanoate|C10447	181.0506089	-1	[M-H]-	DZAUWHJDUNRCTF-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C=C1CCC(=O)O)O)O	Phenylpropanoic acids	137.8763516
3,4-Dihydroxyphenylpropanoate|C10447	203.0326089	-1	[M+Na-2H]-	DZAUWHJDUNRCTF-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C=C1CCC(=O)O)O)O	Phenylpropanoic acids	138.6704264
3,4-Dihydroxyphenylpropanoate|C10447	227.0561089	-1	[M+HCOO]-	DZAUWHJDUNRCTF-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C=C1CCC(=O)O)O)O	Phenylpropanoic acids	139.6222861
Dihydroconiferyl alcohol|C10448	181.0869944	-1	[M-H]-	MWOMNLDJNQWJMK-UHFFFAOYSA-N	C10H14O3	COC1=C(C=CC(=C1)CCCO)O	Methoxyphenols	141.7856516
Dihydroconiferyl alcohol|C10448	203.0689944	-1	[M+Na-2H]-	MWOMNLDJNQWJMK-UHFFFAOYSA-N	C10H14O3	COC1=C(C=CC(=C1)CCCO)O	Methoxyphenols	142.7681417
Dihydroconiferyl alcohol|C10448	227.0924944	-1	[M+HCOO]-	MWOMNLDJNQWJMK-UHFFFAOYSA-N	C10H14O3	COC1=C(C=CC(=C1)CCCO)O	Methoxyphenols	143.9296436
Dillapiole|C10449	221.081909	-1	[M-H]-	LIKYNOPXHGPMIH-UHFFFAOYSA-N	C12H14O4	COC1=C(C2=C(C=C1CC=C)OCO2)OC	Benzodioxoles	150.6600259
Dillapiole|C10449	243.063909	-1	[M+Na-2H]-	LIKYNOPXHGPMIH-UHFFFAOYSA-N	C12H14O4	COC1=C(C2=C(C=C1CC=C)OCO2)OC	Benzodioxoles	150.7186755
Dillapiole|C10449	267.087409	-1	[M+HCOO]-	LIKYNOPXHGPMIH-UHFFFAOYSA-N	C12H14O4	COC1=C(C2=C(C=C1CC=C)OCO2)OC	Benzodioxoles	150.8821871
Echinacoside|C10450	785.2509442	-1	[M-H]-	FSBUXLDOLNLABB-ISAKITKMSA-N	C35H46O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O	Oligosaccharides	248.755812
Echinacoside|C10450	807.2329442	-1	[M+Na-2H]-	FSBUXLDOLNLABB-ISAKITKMSA-N	C35H46O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O	Oligosaccharides	252.7351934
Echinacoside|C10450	831.2564442	-1	[M+HCOO]-	FSBUXLDOLNLABB-ISAKITKMSA-N	C35H46O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O	Oligosaccharides	257.183632
Elemicin|C10451	207.1026445	-1	[M-H]-	BPLQKQKXWHCZSS-UHFFFAOYSA-N	C12H16O3	COC1=CC(=CC(=C1OC)OC)CC=C	Anisoles	148.5122697
Elemicin|C10451	229.0846445	-1	[M+Na-2H]-	BPLQKQKXWHCZSS-UHFFFAOYSA-N	C12H16O3	COC1=CC(=CC(=C1OC)OC)CC=C	Anisoles	149.0997206
Elemicin|C10451	253.1081445	-1	[M+HCOO]-	BPLQKQKXWHCZSS-UHFFFAOYSA-N	C12H16O3	COC1=CC(=CC(=C1OC)OC)CC=C	Anisoles	149.8389001
Estragole|C10452	147.0815151	-1	[M-H]-	ZFMSMUAANRJZFM-UHFFFAOYSA-N	C10H12O	COC1=CC=C(C=C1)CC=C	Anisoles	131.2691866
Estragole|C10452	169.0635151	-1	[M+Na-2H]-	ZFMSMUAANRJZFM-UHFFFAOYSA-N	C10H12O	COC1=CC=C(C=C1)CC=C	Anisoles	132.5267906
Estragole|C10452	193.0870151	-1	[M+HCOO]-	ZFMSMUAANRJZFM-UHFFFAOYSA-N	C10H12O	COC1=CC=C(C=C1)CC=C	Anisoles	133.9785016
Eugenol|C10453	163.0764297	-1	[M-H]-	RRAFCDWBNXTKKO-UHFFFAOYSA-N	C10H12O2	COC1=C(C=CC(=C1)CC=C)O	Methoxyphenols	133.843417
Eugenol|C10453	185.0584297	-1	[M+Na-2H]-	RRAFCDWBNXTKKO-UHFFFAOYSA-N	C10H12O2	COC1=C(C=CC(=C1)CC=C)O	Methoxyphenols	134.858914
Eugenol|C10453	209.0819297	-1	[M+HCOO]-	RRAFCDWBNXTKKO-UHFFFAOYSA-N	C10H12O2	COC1=C(C=CC(=C1)CC=C)O	Methoxyphenols	136.0489235
Methyleugenol|C10454	177.0920798	-1	[M-H]-	ZYEMGPIYFIJGTP-UHFFFAOYSA-N	C11H14O2	COC1=C(C=C(C=C1)CC=C)OC	Dimethoxybenzenes	139.8458082
Methyleugenol|C10454	199.0740798	-1	[M+Na-2H]-	ZYEMGPIYFIJGTP-UHFFFAOYSA-N	C11H14O2	COC1=C(C=C(C=C1)CC=C)OC	Dimethoxybenzenes	140.6941688
Methyleugenol|C10454	223.0975798	-1	[M+HCOO]-	ZYEMGPIYFIJGTP-UHFFFAOYSA-N	C11H14O2	COC1=C(C=C(C=C1)CC=C)OC	Dimethoxybenzenes	141.7088306
Fagaramide|C10455	246.1135435	-1	[M-H]-	WKWYNAMJWDRHBP-GQCTYLIASA-N	C14H17NO3	CC(C)CNC(=O)/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	161.9737091
Fagaramide|C10455	268.0955435	-1	[M+Na-2H]-	WKWYNAMJWDRHBP-GQCTYLIASA-N	C14H17NO3	CC(C)CNC(=O)/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	162.0620075
Fagaramide|C10455	292.1190435	-1	[M+HCOO]-	WKWYNAMJWDRHBP-GQCTYLIASA-N	C14H17NO3	CC(C)CNC(=O)/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	162.2720215
Forsythiaside|C10456	623.1981207	-1	[M-H]-	DTOUWTJYUCZJQD-UJERWXFOSA-N	C29H36O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O	Coumaric acids and derivatives	224.6259835
Forsythiaside|C10456	645.1801207	-1	[M+Na-2H]-	DTOUWTJYUCZJQD-UJERWXFOSA-N	C29H36O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O	Coumaric acids and derivatives	227.1904285
Forsythiaside|C10456	669.2036207	-1	[M+HCOO]-	DTOUWTJYUCZJQD-UJERWXFOSA-N	C29H36O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O	Coumaric acids and derivatives	230.1323016
Homoferreirin|C10457	315.0873884	-1	[M-H]-	LMLDNMHDNFCNCW-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC	4'-O-methylated isoflavonoids	176.2972045
Homoferreirin|C10457	337.0693884	-1	[M+Na-2H]-	LMLDNMHDNFCNCW-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC	4'-O-methylated isoflavonoids	175.9340971
Homoferreirin|C10457	361.0928884	-1	[M+HCOO]-	LMLDNMHDNFCNCW-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC	4'-O-methylated isoflavonoids	175.6740277
Furcatin|C10458	427.1609473	-1	[M-H]-	HLTAEJNADMCLOV-LTRJMQNCSA-N	C20H28O10	C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O	Phenolic glycosides	194.3572364
Furcatin|C10458	449.1429473	-1	[M+Na-2H]-	HLTAEJNADMCLOV-LTRJMQNCSA-N	C20H28O10	C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O	Phenolic glycosides	195.1356204
Furcatin|C10458	473.1664473	-1	[M+HCOO]-	HLTAEJNADMCLOV-LTRJMQNCSA-N	C20H28O10	C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O	Phenolic glycosides	196.1367609
Gingerdione|C10459	291.1601594	-1	[M-H]-	KMNVXQHNIWUUSE-UHFFFAOYSA-N	C17H24O4	CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC	Gingerdiones	175.9419981
Gingerdione|C10459	313.1421594	-1	[M+Na-2H]-	KMNVXQHNIWUUSE-UHFFFAOYSA-N	C17H24O4	CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC	Gingerdiones	176.7316871
Gingerdione|C10459	337.1656594	-1	[M+HCOO]-	KMNVXQHNIWUUSE-UHFFFAOYSA-N	C17H24O4	CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC	Gingerdiones	177.7398753
Gingerenone A|C10460	355.1550741	-1	[M-H]-	FWDXZNKYDTXGOT-GQCTYLIASA-N	C21H24O5	COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O	Linear diarylheptanoids	188.7863552
Gingerenone A|C10460	377.1370741	-1	[M+Na-2H]-	FWDXZNKYDTXGOT-GQCTYLIASA-N	C21H24O5	COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O	Linear diarylheptanoids	189.2949521
Gingerenone A|C10460	401.1605741	-1	[M+HCOO]-	FWDXZNKYDTXGOT-GQCTYLIASA-N	C21H24O5	COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O	Linear diarylheptanoids	190.0111818
4-Hydroxyhomopterocarpin|C10461	299.0924737	-1	[M-H]-	YHSXPHNOIMTWTH-LRDDRELGSA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC	Pterocarpans	175.4194946
4-Hydroxyhomopterocarpin|C10461	321.0744737	-1	[M+Na-2H]-	YHSXPHNOIMTWTH-LRDDRELGSA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC	Pterocarpans	174.8500031
4-Hydroxyhomopterocarpin|C10461	345.0979737	-1	[M+HCOO]-	YHSXPHNOIMTWTH-LRDDRELGSA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC	Pterocarpans	174.3626205
[6]-Gingerol|C10462	293.1758095	-1	[M-H]-	NLDDIKRKFXEWBK-AWEZNQCLSA-N	C17H26O4	CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	Gingerols	176.7270311
[6]-Gingerol|C10462	315.1578095	-1	[M+Na-2H]-	NLDDIKRKFXEWBK-AWEZNQCLSA-N	C17H26O4	CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	Gingerols	177.6080654
[6]-Gingerol|C10462	339.1813095	-1	[M+HCOO]-	NLDDIKRKFXEWBK-AWEZNQCLSA-N	C17H26O4	CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	Gingerols	178.717292
Grandidentatin|C10463	423.1660327	-1	[M-H]-	ZTMPDTJBTNGZJH-QMZLQNRASA-N	C21H28O9	C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O	Coumaric acid esters	194.1375654
Grandidentatin|C10463	445.1480327	-1	[M+Na-2H]-	ZTMPDTJBTNGZJH-QMZLQNRASA-N	C21H28O9	C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O	Coumaric acid esters	194.7074905
Grandidentatin|C10463	469.1715327	-1	[M+HCOO]-	ZTMPDTJBTNGZJH-QMZLQNRASA-N	C21H28O9	C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O	Coumaric acid esters	195.4804258
12a-Hydroxyrotenone|C10464	409.1292532	-1	[M-H]-	JFVKWCYZKMUTLH-AYPBNUJASA-N	C23H22O7	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC	Rotenones	202.0764959
12a-Hydroxyrotenone|C10464	431.1112532	-1	[M+Na-2H]-	JFVKWCYZKMUTLH-AYPBNUJASA-N	C23H22O7	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC	Rotenones	202.2090189
12a-Hydroxyrotenone|C10464	455.1347532	-1	[M+HCOO]-	JFVKWCYZKMUTLH-AYPBNUJASA-N	C23H22O7	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC	Rotenones	202.5154507
Iridin|C10465	521.1300411	-1	[M-H]-	LNQCUTNLHUQZLR-OZJWLQQPSA-N	C24H26O13	COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	215.762415
Iridin|C10465	543.1120411	-1	[M+Na-2H]-	LNQCUTNLHUQZLR-OZJWLQQPSA-N	C24H26O13	COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	217.1779887
Iridin|C10465	567.1355411	-1	[M+HCOO]-	LNQCUTNLHUQZLR-OZJWLQQPSA-N	C24H26O13	COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	218.8811148
Hellicoside|C10466	655.18795	-1	[M-H]-	IKASMYQBXBUEQS-AEAUTZEXSA-N	C29H36O17	C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@H](C4=CC(=C(C=C4)O)O)O)CO)O)O	Coumaric acids and derivatives	230.3383826
Hellicoside|C10466	677.16995	-1	[M+Na-2H]-	IKASMYQBXBUEQS-AEAUTZEXSA-N	C29H36O17	C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@H](C4=CC(=C(C=C4)O)O)O)CO)O)O	Coumaric acids and derivatives	233.029363
Hellicoside|C10466	701.19345	-1	[M+HCOO]-	IKASMYQBXBUEQS-AEAUTZEXSA-N	C29H36O17	C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@H](C4=CC(=C(C=C4)O)O)O)CO)O)O	Coumaric acids and derivatives	236.1055632
Irilone|C10467	297.0404381	-1	[M-H]-	NUGRQNBDTZWXTP-UHFFFAOYSA-N	C16H10O6	C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O	Isoflavones	168.6558996
Irilone|C10467	319.0224381	-1	[M+Na-2H]-	NUGRQNBDTZWXTP-UHFFFAOYSA-N	C16H10O6	C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O	Isoflavones	167.6433381
Irilone|C10467	343.0459381	-1	[M+HCOO]-	NUGRQNBDTZWXTP-UHFFFAOYSA-N	C16H10O6	C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O	Isoflavones	166.6667876
Isochlorogenic acid b|C10468	515.1194764	-1	[M-H]-	UFCLZKMFXSILNL-PSEXTPKNSA-N	C25H24O12	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O	Quinic acids and derivatives	208.9993028
Isochlorogenic acid b|C10468	537.1014764	-1	[M+Na-2H]-	UFCLZKMFXSILNL-PSEXTPKNSA-N	C25H24O12	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O	Quinic acids and derivatives	210.0807486
Isochlorogenic acid b|C10468	561.1249764	-1	[M+HCOO]-	UFCLZKMFXSILNL-PSEXTPKNSA-N	C25H24O12	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O	Quinic acids and derivatives	211.4144174
Isoeugenol|C10469	163.0764297	-1	[M-H]-	BJIOGJUNALELMI-ONEGZZNKSA-N	C10H12O2	C/C=C/C1=CC(=C(C=C1)O)OC	Methoxyphenols	134.7609618
Isoeugenol|C10469	185.0584297	-1	[M+Na-2H]-	BJIOGJUNALELMI-ONEGZZNKSA-N	C10H12O2	C/C=C/C1=CC(=C(C=C1)O)OC	Methoxyphenols	135.8249803
Isoeugenol|C10469	209.0819297	-1	[M+HCOO]-	BJIOGJUNALELMI-ONEGZZNKSA-N	C10H12O2	C/C=C/C1=CC(=C(C=C1)O)OC	Methoxyphenols	137.0683771
Isoferulic acid|C10470	193.0506089	-1	[M-H]-	QURCVMIEKCOAJU-HWKANZROSA-N	C10H10O4	COC1=C(C=C(C=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	141.2624557
Isoferulic acid|C10470	215.0326089	-1	[M+Na-2H]-	QURCVMIEKCOAJU-HWKANZROSA-N	C10H10O4	COC1=C(C=C(C=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	141.8463231
Isoferulic acid|C10470	239.0561089	-1	[M+HCOO]-	QURCVMIEKCOAJU-HWKANZROSA-N	C10H10O4	COC1=C(C=C(C=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	142.5738152
Irisolidone|C10471	313.0717383	-1	[M-H]-	VOOFPOMXNLNEOF-UHFFFAOYSA-N	C17H14O6	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O	4'-O-methylisoflavones	174.3915569
Irisolidone|C10471	335.0537383	-1	[M+Na-2H]-	VOOFPOMXNLNEOF-UHFFFAOYSA-N	C17H14O6	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O	4'-O-methylisoflavones	173.8298799
Irisolidone|C10471	359.0772383	-1	[M+HCOO]-	VOOFPOMXNLNEOF-UHFFFAOYSA-N	C17H14O6	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O	4'-O-methylisoflavones	173.3517331
Isosafrole|C10472	161.0607796	-1	[M-H]-	VHVOLFRBFDOUSH-NSCUHMNNSA-N	C10H10O2	C/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	134.3492001
Isosafrole|C10472	183.0427796	-1	[M+Na-2H]-	VHVOLFRBFDOUSH-NSCUHMNNSA-N	C10H10O2	C/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	134.9207664
Isosafrole|C10472	207.0662796	-1	[M+HCOO]-	VHVOLFRBFDOUSH-NSCUHMNNSA-N	C10H10O2	C/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	135.625854
Jionoside B1|C10473	813.2822444	-1	[M-H]-	FXFHFOSEURHWMO-AQHLZYGVSA-N	C37H50O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O	Oligosaccharides	254.15757
Jionoside B1|C10473	835.2642444	-1	[M+Na-2H]-	FXFHFOSEURHWMO-AQHLZYGVSA-N	C37H50O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O	Oligosaccharides	258.6301535
Jionoside B1|C10473	859.2877444	-1	[M+HCOO]-	FXFHFOSEURHWMO-AQHLZYGVSA-N	C37H50O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O	Oligosaccharides	263.6022462
Lusitanicoside|C10474	441.1765974	-1	[M-H]-	DAELTTGCCPRYTP-ZLQZEYEISA-N	C21H30O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC=C)O)O)O)O)O)O	Phenolic glycosides	196.974298
Lusitanicoside|C10474	463.1585974	-1	[M+Na-2H]-	DAELTTGCCPRYTP-ZLQZEYEISA-N	C21H30O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC=C)O)O)O)O)O)O	Phenolic glycosides	197.9639219
Lusitanicoside|C10474	487.1820974	-1	[M+HCOO]-	DAELTTGCCPRYTP-ZLQZEYEISA-N	C21H30O10	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC=C)O)O)O)O)O)O	Phenolic glycosides	199.1969756
p-Methoxycinnamaldehyde|C10475	161.0607796	-1	[M-H]-	AXCXHFKZHDEKTP-NSCUHMNNSA-N	C10H10O2	COC1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	135.5004039
p-Methoxycinnamaldehyde|C10475	183.0427796	-1	[M+Na-2H]-	AXCXHFKZHDEKTP-NSCUHMNNSA-N	C10H10O2	COC1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	136.4997178
p-Methoxycinnamaldehyde|C10475	207.0662796	-1	[M+HCOO]-	AXCXHFKZHDEKTP-NSCUHMNNSA-N	C10H10O2	COC1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	137.6731234
p-Methoxycinnamic acid ethyl ester|C10476	205.0869944	-1	[M-H]-	DHNGCHLFKUPGPX-RMKNXTFCSA-N	C12H14O3	CCOC(=O)/C=C/C1=CC=C(C=C1)OC	Cinnamic acid esters	149.6654503
p-Methoxycinnamic acid ethyl ester|C10476	227.0689944	-1	[M+Na-2H]-	DHNGCHLFKUPGPX-RMKNXTFCSA-N	C12H14O3	CCOC(=O)/C=C/C1=CC=C(C=C1)OC	Cinnamic acid esters	150.1959555
p-Methoxycinnamic acid ethyl ester|C10476	251.0924944	-1	[M+HCOO]-	DHNGCHLFKUPGPX-RMKNXTFCSA-N	C12H14O3	CCOC(=O)/C=C/C1=CC=C(C=C1)OC	Cinnamic acid esters	150.8749731
Methyl caffeate|C10477	193.0506089	-1	[M-H]-	OCNYGKNIVPVPPX-HWKANZROSA-N	C10H10O4	COC(=O)/C=C/C1=CC(=C(C=C1)O)O	Coumaric acids and derivatives	141.3818837
Methyl caffeate|C10477	215.0326089	-1	[M+Na-2H]-	OCNYGKNIVPVPPX-HWKANZROSA-N	C10H10O4	COC(=O)/C=C/C1=CC(=C(C=C1)O)O	Coumaric acids and derivatives	141.9765127
Methyl caffeate|C10477	239.0561089	-1	[M+HCOO]-	OCNYGKNIVPVPPX-HWKANZROSA-N	C10H10O4	COC(=O)/C=C/C1=CC(=C(C=C1)O)O	Coumaric acids and derivatives	142.7157949
Methylisoeugenol|C10478	177.0920798	-1	[M-H]-	NNWHUJCUHAELCL-SNAWJCMRSA-N	C11H14O2	C/C=C/C1=CC(=C(C=C1)OC)OC	Dimethoxybenzenes	140.6772255
Methylisoeugenol|C10478	199.0740798	-1	[M+Na-2H]-	NNWHUJCUHAELCL-SNAWJCMRSA-N	C11H14O2	C/C=C/C1=CC(=C(C=C1)OC)OC	Dimethoxybenzenes	141.5799413
Methylisoeugenol|C10478	223.0975798	-1	[M+HCOO]-	NNWHUJCUHAELCL-SNAWJCMRSA-N	C11H14O2	C/C=C/C1=CC(=C(C=C1)OC)OC	Dimethoxybenzenes	142.6543649
Myricoside|C10479	755.2403795	-1	[M-H]-	KAKUSAKVVYFENV-SBLIKUSGSA-N	C34H44O19	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O	Oligosaccharides	244.4093377
Myricoside|C10479	777.2223795	-1	[M+Na-2H]-	KAKUSAKVVYFENV-SBLIKUSGSA-N	C34H44O19	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O	Oligosaccharides	248.1505629
Myricoside|C10479	801.2458795	-1	[M+HCOO]-	KAKUSAKVVYFENV-SBLIKUSGSA-N	C34H44O19	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O	Oligosaccharides	252.347455
Myristicin|C10480	191.0713443	-1	[M-H]-	BNWJOHGLIBDBOB-UHFFFAOYSA-N	C11H12O3	COC1=CC(=CC2=C1OCO2)CC=C	Benzodioxoles	142.0864079
Myristicin|C10480	213.0533443	-1	[M+Na-2H]-	BNWJOHGLIBDBOB-UHFFFAOYSA-N	C11H12O3	COC1=CC(=CC2=C1OCO2)CC=C	Benzodioxoles	142.3169034
Myristicin|C10480	237.0768443	-1	[M+HCOO]-	BNWJOHGLIBDBOB-UHFFFAOYSA-N	C11H12O3	COC1=CC(=CC2=C1OCO2)CC=C	Benzodioxoles	142.6588071
Orobanchoside|C10481	621.1824707	-1	[M-H]-	FPOYEEKZOOLVJA-WLLRULDYSA-N	C29H34O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OC[C@@H](O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O	Coumaric acids and derivatives	222.818577
Orobanchoside|C10481	643.1644707	-1	[M+Na-2H]-	FPOYEEKZOOLVJA-WLLRULDYSA-N	C29H34O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OC[C@@H](O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O	Coumaric acids and derivatives	225.0682852
Orobanchoside|C10481	667.1879707	-1	[M+HCOO]-	FPOYEEKZOOLVJA-WLLRULDYSA-N	C29H34O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OC[C@@H](O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O	Coumaric acids and derivatives	227.6683251
6-Paradol|C10482	277.1808949	-1	[M-H]-	CZNLTCTYLMYLHL-UHFFFAOYSA-N	C17H26O3	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	Paradols	174.6852605
6-Paradol|C10482	299.1628949	-1	[M+Na-2H]-	CZNLTCTYLMYLHL-UHFFFAOYSA-N	C17H26O3	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	Paradols	175.5769947
6-Paradol|C10482	323.1863949	-1	[M+HCOO]-	CZNLTCTYLMYLHL-UHFFFAOYSA-N	C17H26O3	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	Paradols	176.6954853
Phaseolic acid|C10483	295.0459174	-1	[M-H]-	PMKQSEYPLQIEAY-YWNRKNDBSA-N	C13H12O8	C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)O)O	Coumaric acids and derivatives	163.608074
Phaseolic acid|C10483	317.0279174	-1	[M+Na-2H]-	PMKQSEYPLQIEAY-YWNRKNDBSA-N	C13H12O8	C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)O)O	Coumaric acids and derivatives	163.5576845
Phaseolic acid|C10483	341.0514174	-1	[M+HCOO]-	PMKQSEYPLQIEAY-YWNRKNDBSA-N	C13H12O8	C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)O)O	Coumaric acids and derivatives	163.6216984
Phenethyl caffeate|C10484	283.0975591	-1	[M-H]-	SWUARLUWKZWEBQ-VQHVLOKHSA-N	C17H16O4	C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O	Coumaric acids and derivatives	169.9333463
Phenethyl caffeate|C10484	305.0795591	-1	[M+Na-2H]-	SWUARLUWKZWEBQ-VQHVLOKHSA-N	C17H16O4	C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O	Coumaric acids and derivatives	169.5175815
Phenethyl caffeate|C10484	329.1030591	-1	[M+HCOO]-	SWUARLUWKZWEBQ-VQHVLOKHSA-N	C17H16O4	C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O	Coumaric acids and derivatives	169.1877034
Plantamajoside|C10485	639.1930354	-1	[M-H]-	KFEFLPDKISUVNR-QJEHNBJNSA-N	C29H36O16	C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Coumaric acids and derivatives	226.529808
Plantamajoside|C10485	661.1750354	-1	[M+Na-2H]-	KFEFLPDKISUVNR-QJEHNBJNSA-N	C29H36O16	C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Coumaric acids and derivatives	229.1593901
Plantamajoside|C10485	685.1985354	-1	[M+HCOO]-	KFEFLPDKISUVNR-QJEHNBJNSA-N	C29H36O16	C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O	Coumaric acids and derivatives	232.1705184
Licoisoflavone A|C10486	353.1030384	-1	[M-H]-	KCUZCRLRQVRBBV-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C	Isoflavones	184.1744722
Licoisoflavone A|C10486	375.0850384	-1	[M+Na-2H]-	KCUZCRLRQVRBBV-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C	Isoflavones	183.7700811
Licoisoflavone A|C10486	399.1085384	-1	[M+HCOO]-	KCUZCRLRQVRBBV-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C	Isoflavones	183.4811853
Prenyl caffeate|C10487	247.0975591	-1	[M-H]-	TTYOHMFLCXENHR-GQCTYLIASA-N	C14H16O4	CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C	Coumaric acids and derivatives	159.9808509
Prenyl caffeate|C10487	269.0795591	-1	[M+Na-2H]-	TTYOHMFLCXENHR-GQCTYLIASA-N	C14H16O4	CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C	Coumaric acids and derivatives	160.1237613
Prenyl caffeate|C10487	293.1030591	-1	[M+HCOO]-	TTYOHMFLCXENHR-GQCTYLIASA-N	C14H16O4	CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C	Coumaric acids and derivatives	160.3921742
Safrole|C10490	161.0607796	-1	[M-H]-	ZMQAAUBTXCXRIC-UHFFFAOYSA-N	C10H10O2	C=CCC1=CC2=C(C=C1)OCO2	Benzodioxoles	133.7256803
Safrole|C10490	183.0427796	-1	[M+Na-2H]-	ZMQAAUBTXCXRIC-UHFFFAOYSA-N	C10H10O2	C=CCC1=CC2=C(C=C1)OCO2	Benzodioxoles	134.2637135
Safrole|C10490	207.0662796	-1	[M+HCOO]-	ZMQAAUBTXCXRIC-UHFFFAOYSA-N	C10H10O2	C=CCC1=CC2=C(C=C1)OCO2	Benzodioxoles	134.9318312
Lonchocarpenin|C10491	447.1812888	-1	[M-H]-	CCYKXDPVYWRNMH-UHFFFAOYSA-N	C27H28O6	CC(=CCC1=C2C(=C(C3=C1OC(=O)C(=C3O)C4=CC=C(C=C4)OC)OC)C=CC(O2)(C)C)C	Hydroxyisoflavonoids	210.5745255
Lonchocarpenin|C10491	469.1632888	-1	[M+Na-2H]-	CCYKXDPVYWRNMH-UHFFFAOYSA-N	C27H28O6	CC(=CCC1=C2C(=C(C3=C1OC(=O)C(=C3O)C4=CC=C(C=C4)OC)OC)C=CC(O2)(C)C)C	Hydroxyisoflavonoids	210.8211523
Lonchocarpenin|C10491	493.1867888	-1	[M+HCOO]-	CCYKXDPVYWRNMH-UHFFFAOYSA-N	C27H28O6	CC(=CCC1=C2C(=C(C3=C1OC(=O)C(=C3O)C4=CC=C(C=C4)OC)OC)C=CC(O2)(C)C)C	Hydroxyisoflavonoids	211.2605638
Salvianolic acid A|C10492	493.1139971	-1	[M-H]-	YMGFTDKNIWPMGF-UCPJVGPRSA-N	C26H22O10	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O	Stilbenes	209.8975964
Salvianolic acid A|C10492	515.0959971	-1	[M+Na-2H]-	YMGFTDKNIWPMGF-UCPJVGPRSA-N	C26H22O10	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O	Stilbenes	210.6483859
Salvianolic acid A|C10492	539.1194971	-1	[M+HCOO]-	YMGFTDKNIWPMGF-UCPJVGPRSA-N	C26H22O10	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O	Stilbenes	211.6318465
Sarisan|C10493	191.0713443	-1	[M-H]-	FYRHTIWFKXZWAD-UHFFFAOYSA-N	C11H12O3	COC1=CC2=C(C=C1CC=C)OCO2	Benzodioxoles	142.0864079
Sarisan|C10493	213.0533443	-1	[M+Na-2H]-	FYRHTIWFKXZWAD-UHFFFAOYSA-N	C11H12O3	COC1=CC2=C(C=C1CC=C)OCO2	Benzodioxoles	142.3169034
Sarisan|C10493	237.0768443	-1	[M+HCOO]-	FYRHTIWFKXZWAD-UHFFFAOYSA-N	C11H12O3	COC1=CC2=C(C=C1CC=C)OCO2	Benzodioxoles	142.6588071
[6]-Shogaol|C10494	275.1652448	-1	[M-H]-	OQWKEEOHDMUXEO-BQYQJAHWSA-N	C17H24O3	CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC	Shogaols	172.9890749
[6]-Shogaol|C10494	297.1472448	-1	[M+Na-2H]-	OQWKEEOHDMUXEO-BQYQJAHWSA-N	C17H24O3	CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC	Shogaols	173.7555121
[6]-Shogaol|C10494	321.1707448	-1	[M+HCOO]-	OQWKEEOHDMUXEO-BQYQJAHWSA-N	C17H24O3	CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC	Shogaols	174.7357512
Lotisoflavan|C10495	301.1081238	-1	[M-H]-	ITRZCICEVGLQFO-UHFFFAOYSA-N	C17H18O5	COC1=CC(=C2CC(COC2=C1)C3=C(C=C(C=C3)O)O)OC	7-O-methylated isoflavonoids	175.1941447
Lotisoflavan|C10495	323.0901238	-1	[M+Na-2H]-	ITRZCICEVGLQFO-UHFFFAOYSA-N	C17H18O5	COC1=CC(=C2CC(COC2=C1)C3=C(C=C(C=C3)O)O)OC	7-O-methylated isoflavonoids	174.8756064
Lotisoflavan|C10495	347.1136238	-1	[M+HCOO]-	ITRZCICEVGLQFO-UHFFFAOYSA-N	C17H18O5	COC1=CC(=C2CC(COC2=C1)C3=C(C=C(C=C3)O)O)OC	7-O-methylated isoflavonoids	174.6628764
Sphagnum acid|C10496	221.0455235	-1	[M-H]-	VOWYJJSQRYBVGK-VMPITWQZSA-N	C11H10O5	C1=CC(=CC=C1/C(=C/C(=O)O)/CC(=O)O)O	Hydroxycinnamic acids	146.087309
Sphagnum acid|C10496	243.0275235	-1	[M+Na-2H]-	VOWYJJSQRYBVGK-VMPITWQZSA-N	C11H10O5	C1=CC(=CC=C1/C(=C/C(=O)O)/CC(=O)O)O	Hydroxycinnamic acids	146.3228714
Sphagnum acid|C10496	267.0510235	-1	[M+HCOO]-	VOWYJJSQRYBVGK-VMPITWQZSA-N	C11H10O5	C1=CC(=CC=C1/C(=C/C(=O)O)/CC(=O)O)O	Hydroxycinnamic acids	146.6759869
Feruloylputrescine|C10497	263.1400927	-1	[M-H]-	SFUVCMKSYKHYLD-FNORWQNLSA-N	C14H20N2O3	COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O	Hydroxycinnamic acids and derivatives	164.8829875
Feruloylputrescine|C10497	285.1220927	-1	[M+Na-2H]-	SFUVCMKSYKHYLD-FNORWQNLSA-N	C14H20N2O3	COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O	Hydroxycinnamic acids and derivatives	165.3820481
Feruloylputrescine|C10497	309.1455927	-1	[M+HCOO]-	SFUVCMKSYKHYLD-FNORWQNLSA-N	C14H20N2O3	COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O	Hydroxycinnamic acids and derivatives	166.047228
Luteone|C10498	353.1030384	-1	[M-H]-	MMPVAPMCVABQPS-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)O)C	6-prenylated isoflavanones	184.4511868
Luteone|C10498	375.0850384	-1	[M+Na-2H]-	MMPVAPMCVABQPS-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)O)C	6-prenylated isoflavanones	184.0812981
Luteone|C10498	399.1085384	-1	[M+HCOO]-	MMPVAPMCVABQPS-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)O)C	6-prenylated isoflavanones	183.8299643
Suspensaside|C10499	639.1930354	-1	[M-H]-	IAXBXCJUSPUULA-RHTWPPHESA-N	C29H36O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C3=CC(=C(C=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O	Coumaric acids and derivatives	227.9715202
Suspensaside|C10499	661.1750354	-1	[M+Na-2H]-	IAXBXCJUSPUULA-RHTWPPHESA-N	C29H36O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C3=CC(=C(C=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O	Coumaric acids and derivatives	230.6180885
Suspensaside|C10499	685.1985354	-1	[M+HCOO]-	IAXBXCJUSPUULA-RHTWPPHESA-N	C29H36O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C3=CC(=C(C=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O	Coumaric acids and derivatives	233.6474996
1,3,4,5-Tetracaffeoylquinic acid|C10500	839.1828646	-1	[M-H]-	VTHDRBWIVRFQKI-ACGCXUJOSA-N	C43H36O18	C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O	Pentacarboxylic acids and derivatives	263.1462028
1,3,4,5-Tetracaffeoylquinic acid|C10500	861.1648646	-1	[M+Na-2H]-	VTHDRBWIVRFQKI-ACGCXUJOSA-N	C43H36O18	C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O	Pentacarboxylic acids and derivatives	266.537274
1,3,4,5-Tetracaffeoylquinic acid|C10500	885.1883646	-1	[M+HCOO]-	VTHDRBWIVRFQKI-ACGCXUJOSA-N	C43H36O18	C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O	Pentacarboxylic acids and derivatives	270.3439022
Verbascoside|C10501	623.1981207	-1	[M-H]-	FBSKJMQYURKNSU-ZLSOWSIRSA-N	C29H36O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	Coumaric acids and derivatives	224.5848314
Verbascoside|C10501	645.1801207	-1	[M+Na-2H]-	FBSKJMQYURKNSU-ZLSOWSIRSA-N	C29H36O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	Coumaric acids and derivatives	227.1486909
Verbascoside|C10501	669.2036207	-1	[M+HCOO]-	FBSKJMQYURKNSU-ZLSOWSIRSA-N	C29H36O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	Coumaric acids and derivatives	230.0899286
(-)-Maackiain|C10502	283.0611736	-1	[M-H]-	HUKSJTUUSUGIDC-ZBEGNZNMSA-N	C16H12O5	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5	Pterocarpans	170.3073366
(-)-Maackiain|C10502	305.0431736	-1	[M+Na-2H]-	HUKSJTUUSUGIDC-ZBEGNZNMSA-N	C16H12O5	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5	Pterocarpans	169.2837435
(-)-Maackiain|C10502	329.0666736	-1	[M+HCOO]-	HUKSJTUUSUGIDC-ZBEGNZNMSA-N	C16H12O5	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5	Pterocarpans	168.2941947
Melannin|C10504	283.0611736	-1	[M-H]-	HUGUGFBIYQBLCS-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O	Neoflavones	166.4470247
Melannin|C10504	305.0431736	-1	[M+Na-2H]-	HUGUGFBIYQBLCS-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O	Neoflavones	165.6633442
Melannin|C10504	329.0666736	-1	[M+HCOO]-	HUGUGFBIYQBLCS-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O	Neoflavones	164.9319417
(R)-4-Methoxydalbergione|C10505	253.0869944	-1	[M-H]-	RGSUZUQISVAJJF-GFCCVEGCSA-N	C16H14O3	COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2	Dalbergiones	162.0762117
(R)-4-Methoxydalbergione|C10505	275.0689944	-1	[M+Na-2H]-	RGSUZUQISVAJJF-GFCCVEGCSA-N	C16H14O3	COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2	Dalbergiones	161.9025002
(R)-4-Methoxydalbergione|C10505	299.0924944	-1	[M+HCOO]-	RGSUZUQISVAJJF-GFCCVEGCSA-N	C16H14O3	COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2	Dalbergiones	161.8304038
Millettone|C10506	377.1030384	-1	[M-H]-	TXNSUHKZCOMFPN-MOPGFXCFSA-N	C22H18O6	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C	Rotenones	195.143274
Millettone|C10506	399.0850384	-1	[M+Na-2H]-	TXNSUHKZCOMFPN-MOPGFXCFSA-N	C22H18O6	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C	Rotenones	194.5889504
Millettone|C10506	423.1085384	-1	[M+HCOO]-	TXNSUHKZCOMFPN-MOPGFXCFSA-N	C22H18O6	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C	Rotenones	194.1410064
Mucronulatol|C10507	301.1081238	-1	[M-H]-	NUNFZNIXYWTZMW-LLVKDONJSA-N	C17H18O5	COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O	3'-hydroxy,4'-methoxyisoflavonoids	175.2301357
Mucronulatol|C10507	323.0901238	-1	[M+Na-2H]-	NUNFZNIXYWTZMW-LLVKDONJSA-N	C17H18O5	COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O	3'-hydroxy,4'-methoxyisoflavonoids	174.9340723
Mucronulatol|C10507	347.1136238	-1	[M+HCOO]-	NUNFZNIXYWTZMW-LLVKDONJSA-N	C17H18O5	COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O	3'-hydroxy,4'-methoxyisoflavonoids	174.7458778
(-)-Nissolin|C10508	285.0768237	-1	[M-H]-	FPRVFTCYJRERLF-FZMZJTMJSA-N	C16H14O5	COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O	Pterocarpans	169.9996554
(-)-Nissolin|C10508	307.0588237	-1	[M+Na-2H]-	FPRVFTCYJRERLF-FZMZJTMJSA-N	C16H14O5	COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O	Pterocarpans	169.28338
(-)-Nissolin|C10508	331.0823237	-1	[M+HCOO]-	FPRVFTCYJRERLF-FZMZJTMJSA-N	C16H14O5	COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O	Pterocarpans	168.6291324
Ononin|C10509	429.1190825	-1	[M-H]-	MGJLSBDCWOSMHL-MIUGBVLSSA-N	C22H22O9	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	198.3825006
Ononin|C10509	451.1010825	-1	[M+Na-2H]-	MGJLSBDCWOSMHL-MIUGBVLSSA-N	C22H22O9	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	198.8379219
Ononin|C10509	475.1245825	-1	[M+HCOO]-	MGJLSBDCWOSMHL-MIUGBVLSSA-N	C22H22O9	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	199.4923796
Orobol|C10510	285.0404381	-1	[M-H]-	IOYHCQBYQJQBSK-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavones	164.0879512
Orobol|C10510	307.0224381	-1	[M+Na-2H]-	IOYHCQBYQJQBSK-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavones	163.3468335
Orobol|C10510	331.0459381	-1	[M+HCOO]-	IOYHCQBYQJQBSK-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavones	162.6628594
Osajin|C10511	403.1550741	-1	[M-H]-	DCTLJGWMHPGCOS-UHFFFAOYSA-N	C25H24O5	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC=C(C=C4)O)O)C	6-prenylated isoflavanones	199.8137059
Osajin|C10511	425.1370741	-1	[M+Na-2H]-	DCTLJGWMHPGCOS-UHFFFAOYSA-N	C25H24O5	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC=C(C=C4)O)O)C	6-prenylated isoflavanones	199.544049
Osajin|C10511	449.1605741	-1	[M+HCOO]-	DCTLJGWMHPGCOS-UHFFFAOYSA-N	C25H24O5	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC=C(C=C4)O)O)C	6-prenylated isoflavanones	199.4140209
Pachyrrhizone|C10512	365.0666529	-1	[M-H]-	RZZBXVGBWLOHHV-CVEARBPZSA-N	C20H14O7	COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2	Rotenones	188.8162814
Pachyrrhizone|C10512	387.0486529	-1	[M+Na-2H]-	RZZBXVGBWLOHHV-CVEARBPZSA-N	C20H14O7	COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2	Rotenones	187.9175768
Pachyrrhizone|C10512	411.0721529	-1	[M+HCOO]-	RZZBXVGBWLOHHV-CVEARBPZSA-N	C20H14O7	COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2	Rotenones	187.0837297
Paniculatin|C10513	593.1511705	-1	[M-H]-	ISNRVVKKHPECQN-BOLWDHOCSA-N	C27H30O15	C1=CC(=CC=C1C2=COC3=C(C2=O)C(=C(C(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Isoflavonoid C-glycosides	232.5400178
Paniculatin|C10513	615.1331705	-1	[M+Na-2H]-	ISNRVVKKHPECQN-BOLWDHOCSA-N	C27H30O15	C1=CC(=CC=C1C2=COC3=C(C2=O)C(=C(C(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Isoflavonoid C-glycosides	234.5974133
Paniculatin|C10513	639.1566705	-1	[M+HCOO]-	ISNRVVKKHPECQN-BOLWDHOCSA-N	C27H30O15	C1=CC(=CC=C1C2=COC3=C(C2=O)C(=C(C(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Isoflavonoid C-glycosides	237.0045187
(-)-Phaseollin|C10514	321.1132092	-1	[M-H]-	LWTDZKXXJRRKDG-KXBFYZLASA-N	C20H18O4	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C	Pterocarpans	184.1538589
(-)-Phaseollin|C10514	343.0952092	-1	[M+Na-2H]-	LWTDZKXXJRRKDG-KXBFYZLASA-N	C20H18O4	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C	Pterocarpans	183.4841252
(-)-Phaseollin|C10514	367.1187092	-1	[M+HCOO]-	LWTDZKXXJRRKDG-KXBFYZLASA-N	C20H18O4	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C	Pterocarpans	182.9005409
(-)-Phaseollinisoflavan|C10515	323.1288593	-1	[M-H]-	UUJBHSNXZMGYBT-ZDUSSCGKSA-N	C20H20O4	CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C	Pyranoisoflavonoids	183.7955942
(-)-Phaseollinisoflavan|C10515	345.1108593	-1	[M+Na-2H]-	UUJBHSNXZMGYBT-ZDUSSCGKSA-N	C20H20O4	CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C	Pyranoisoflavonoids	183.4036031
(-)-Phaseollinisoflavan|C10515	369.1343593	-1	[M+HCOO]-	UUJBHSNXZMGYBT-ZDUSSCGKSA-N	C20H20O4	CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C	Pyranoisoflavonoids	183.1250118
Pisatin|C10516	313.0717383	-1	[M-H]-	LZMRDTLRSDRUSU-SJORKVTESA-N	C17H14O6	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O	Pterocarpans	177.4449907
Pisatin|C10516	335.0537383	-1	[M+Na-2H]-	LZMRDTLRSDRUSU-SJORKVTESA-N	C17H14O6	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O	Pterocarpans	176.6689754
Pisatin|C10516	359.0772383	-1	[M+HCOO]-	LZMRDTLRSDRUSU-SJORKVTESA-N	C17H14O6	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O	Pterocarpans	175.9579783
Piscerythramine|C10518	450.1921879	-1	[M-H]-	FZVQFYVMVHEMPU-UHFFFAOYSA-N	C26H29NO6	CC(=CCC1=C(C(=C(C(=C1O)N)OC)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=O)O)O)C	2'-prenylated isoflavones	212.7973555
Piscerythramine|C10518	472.1741879	-1	[M+Na-2H]-	FZVQFYVMVHEMPU-UHFFFAOYSA-N	C26H29NO6	CC(=CCC1=C(C(=C(C(=C1O)N)OC)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=O)O)O)C	2'-prenylated isoflavones	213.1724157
Piscerythramine|C10518	496.1976879	-1	[M+HCOO]-	FZVQFYVMVHEMPU-UHFFFAOYSA-N	C26H29NO6	CC(=CCC1=C(C(=C(C(=C1O)N)OC)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=O)O)O)C	2'-prenylated isoflavones	213.7478515
Pomiferin|C10519	419.1499887	-1	[M-H]-	GHCZYXUOYFOXIP-UHFFFAOYSA-N	C25H24O6	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC(=C(C=C4)O)O)O)C	6-prenylated isoflavanones	203.0493075
Pomiferin|C10519	441.1319887	-1	[M+Na-2H]-	GHCZYXUOYFOXIP-UHFFFAOYSA-N	C25H24O6	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC(=C(C=C4)O)O)O)C	6-prenylated isoflavanones	202.9646011
Pomiferin|C10519	465.1554887	-1	[M+HCOO]-	GHCZYXUOYFOXIP-UHFFFAOYSA-N	C25H24O6	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC(=C(C=C4)O)O)O)C	6-prenylated isoflavanones	203.0372839
Pratensein|C10520	299.0560882	-1	[M-H]-	FPIOBTBNRZPWJW-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	3'-hydroxy,4'-methoxyisoflavonoids	169.4141648
Pratensein|C10520	321.0380882	-1	[M+Na-2H]-	FPIOBTBNRZPWJW-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	3'-hydroxy,4'-methoxyisoflavonoids	168.7557268
Pratensein|C10520	345.0615882	-1	[M+HCOO]-	FPIOBTBNRZPWJW-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	3'-hydroxy,4'-methoxyisoflavonoids	168.1676663
Prunetin|C10521	283.0611736	-1	[M-H]-	KQMVAGISDHMXJJ-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O	7-O-methylisoflavones	166.9631994
Prunetin|C10521	305.0431736	-1	[M+Na-2H]-	KQMVAGISDHMXJJ-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O	7-O-methylisoflavones	166.2837706
Prunetin|C10521	329.0666736	-1	[M+HCOO]-	KQMVAGISDHMXJJ-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O	7-O-methylisoflavones	165.6697547
Pseudobaptigenin|C10522	281.0455235	-1	[M-H]-	KNJNBKINYHZUGC-UHFFFAOYSA-N	C16H10O5	C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O	Isoflavones	165.9127433
Pseudobaptigenin|C10522	303.0275235	-1	[M+Na-2H]-	KNJNBKINYHZUGC-UHFFFAOYSA-N	C16H10O5	C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O	Isoflavones	164.8203422
Pseudobaptigenin|C10522	327.0510235	-1	[M+HCOO]-	KNJNBKINYHZUGC-UHFFFAOYSA-N	C16H10O5	C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O	Isoflavones	163.7534793
Psoralidin|C10523	335.0924737	-1	[M-H]-	YABIJLLNNFURIJ-UHFFFAOYSA-N	C20H16O5	CC(=CCC1=C(C=C2C(=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O)C	Coumestans	180.4462868
Psoralidin|C10523	357.0744737	-1	[M+Na-2H]-	YABIJLLNNFURIJ-UHFFFAOYSA-N	C20H16O5	CC(=CCC1=C(C=C2C(=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O)C	Coumestans	179.5761254
Psoralidin|C10523	381.0979737	-1	[M+HCOO]-	YABIJLLNNFURIJ-UHFFFAOYSA-N	C20H16O5	CC(=CCC1=C(C=C2C(=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O)C	Coumestans	178.7752638
Puerarin|C10524	415.1034324	-1	[M-H]-	HKEAFJYKMMKDOR-VPRICQMDSA-N	C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Isoflavonoid C-glycosides	198.5500912
Puerarin|C10524	437.0854324	-1	[M+Na-2H]-	HKEAFJYKMMKDOR-VPRICQMDSA-N	C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Isoflavonoid C-glycosides	198.982741
Puerarin|C10524	461.1089324	-1	[M+HCOO]-	HKEAFJYKMMKDOR-VPRICQMDSA-N	C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O	Isoflavonoid C-glycosides	199.6175496
Rotenonone|C10525	405.0979531	-1	[M-H]-	CWZIPBGXMLRVIC-OAHLLOKOSA-N	C23H18O7	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC	Rotenoids	197.5751575
Rotenonone|C10525	427.0799531	-1	[M+Na-2H]-	CWZIPBGXMLRVIC-OAHLLOKOSA-N	C23H18O7	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC	Rotenoids	197.1903119
Rotenonone|C10525	451.1034531	-1	[M+HCOO]-	CWZIPBGXMLRVIC-OAHLLOKOSA-N	C23H18O7	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC	Rotenoids	196.9319495
(-)-Sativan|C10526	285.1132092	-1	[M-H]-	TUXCLJQCYVCGDW-LBPRGKRZSA-N	C17H18O4	COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC	4'-O-methylated isoflavonoids	172.7616824
(-)-Sativan|C10526	307.0952092	-1	[M+Na-2H]-	TUXCLJQCYVCGDW-LBPRGKRZSA-N	C17H18O4	COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC	4'-O-methylated isoflavonoids	172.4168897
(-)-Sativan|C10526	331.1187092	-1	[M+HCOO]-	TUXCLJQCYVCGDW-LBPRGKRZSA-N	C17H18O4	COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC	4'-O-methylated isoflavonoids	172.1726768
Sayanedine|C10527	297.0768237	-1	[M-H]-	JSDXTLJPMLRQOB-UHFFFAOYSA-N	C17H14O5	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)O)OC	7-O-methylisoflavones	171.8928474
Sayanedine|C10527	319.0588237	-1	[M+Na-2H]-	JSDXTLJPMLRQOB-UHFFFAOYSA-N	C17H14O5	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)O)OC	7-O-methylisoflavones	171.2949997
Sayanedine|C10527	343.0823237	-1	[M+HCOO]-	JSDXTLJPMLRQOB-UHFFFAOYSA-N	C17H14O5	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)O)OC	7-O-methylisoflavones	170.7745403
Sojagol|C10529	335.0924737	-1	[M-H]-	GSAVLDZAGYKJSO-UHFFFAOYSA-N	C20H16O5	CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C	Coumestans	184.0079615
Sojagol|C10529	357.0744737	-1	[M+Na-2H]-	GSAVLDZAGYKJSO-UHFFFAOYSA-N	C20H16O5	CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C	Coumestans	183.1432821
Sojagol|C10529	381.0979737	-1	[M+HCOO]-	GSAVLDZAGYKJSO-UHFFFAOYSA-N	C20H16O5	CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C	Coumestans	182.348547
Sophoraisoflavanone A|C10530	369.1343386	-1	[M-H]-	AALISTBXLBQUEH-UHFFFAOYSA-N	C21H22O6	CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C	3'-prenylated isoflavanones	191.6671891
Sophoraisoflavanone A|C10530	391.1163386	-1	[M+Na-2H]-	AALISTBXLBQUEH-UHFFFAOYSA-N	C21H22O6	CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C	3'-prenylated isoflavanones	191.6533978
Sophoraisoflavanone A|C10530	415.1398386	-1	[M+HCOO]-	AALISTBXLBQUEH-UHFFFAOYSA-N	C21H22O6	CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C	3'-prenylated isoflavanones	191.7947407
(-)-Sparticarpin|C10531	299.0924737	-1	[M-H]-	QXSOYBBYHNOUSH-SJCJKPOMSA-N	C17H16O5	COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC	Pterocarpans	175.1701481
(-)-Sparticarpin|C10531	321.0744737	-1	[M+Na-2H]-	QXSOYBBYHNOUSH-SJCJKPOMSA-N	C17H16O5	COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC	Pterocarpans	174.5772334
(-)-Sparticarpin|C10531	345.0979737	-1	[M+HCOO]-	QXSOYBBYHNOUSH-SJCJKPOMSA-N	C17H16O5	COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC	Pterocarpans	174.0631814
Sumatrol|C10532	409.1292532	-1	[M-H]-	ZPEHYKMRUBEPSQ-XMCHAPAWSA-N	C23H22O7	CC(=C)[C@H]1CC2=C3C(=C(C=C2O1)O)C(=O)[C@@H]4[C@H](O3)COC5=CC(=C(C=C45)OC)OC	Rotenones	201.9193992
Sumatrol|C10532	431.1112532	-1	[M+Na-2H]-	ZPEHYKMRUBEPSQ-XMCHAPAWSA-N	C23H22O7	CC(=C)[C@H]1CC2=C3C(=C(C=C2O1)O)C(=O)[C@@H]4[C@H](O3)COC5=CC(=C(C=C45)OC)OC	Rotenones	202.0041262
Sumatrol|C10532	455.1347532	-1	[M+HCOO]-	ZPEHYKMRUBEPSQ-XMCHAPAWSA-N	C23H22O7	CC(=C)[C@H]1CC2=C3C(=C(C=C2O1)O)C(=O)[C@@H]4[C@H](O3)COC5=CC(=C(C=C45)OC)OC	Rotenones	202.2586146
Tectoridin|C10533	461.1089117	-1	[M-H]-	CNOURESJATUGPN-UDEBZQQRSA-N	C22H22O11	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	202.5296185
Tectoridin|C10533	483.0909117	-1	[M+Na-2H]-	CNOURESJATUGPN-UDEBZQQRSA-N	C22H22O11	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	203.1793038
Tectoridin|C10533	507.1144117	-1	[M+HCOO]-	CNOURESJATUGPN-UDEBZQQRSA-N	C22H22O11	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Isoflavonoid O-glycosides	204.0462633
Tectorigenin|C10534	299.0560882	-1	[M-H]-	OBBCRPUNCUPUOS-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	169.1355509
Tectorigenin|C10534	321.0380882	-1	[M+Na-2H]-	OBBCRPUNCUPUOS-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	168.4789591
Tectorigenin|C10534	345.0615882	-1	[M+HCOO]-	OBBCRPUNCUPUOS-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	167.8918121
Tephrosin|C10535	409.1292532	-1	[M-H]-	AQBZCCQCDWNNJQ-AUSIDOKSSA-N	C23H22O7	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C	Rotenones	202.6355513
Tephrosin|C10535	431.1112532	-1	[M+Na-2H]-	AQBZCCQCDWNNJQ-AUSIDOKSSA-N	C23H22O7	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C	Rotenones	202.8198426
Tephrosin|C10535	455.1347532	-1	[M+HCOO]-	AQBZCCQCDWNNJQ-AUSIDOKSSA-N	C23H22O7	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C	Rotenones	203.1826426
Texasin|C10536	283.0611736	-1	[M-H]-	GCWOYVFHJDNKIN-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O	4'-O-methylisoflavones	166.8210396
Texasin|C10536	305.0431736	-1	[M+Na-2H]-	GCWOYVFHJDNKIN-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O	4'-O-methylisoflavones	166.1157864
Texasin|C10536	329.0666736	-1	[M+HCOO]-	GCWOYVFHJDNKIN-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O	4'-O-methylisoflavones	165.473571
Toxicarol|C10537	409.1292532	-1	[M-H]-	JLTNCZQNGBLBGO-MOPGFXCFSA-N	C23H22O7	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)[C@@H]4[C@H](O3)COC5=CC(=C(C=C45)OC)OC)C	Rotenones	202.4960862
Toxicarol|C10537	431.1112532	-1	[M+Na-2H]-	JLTNCZQNGBLBGO-MOPGFXCFSA-N	C23H22O7	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)[C@@H]4[C@H](O3)COC5=CC(=C(C=C45)OC)OC)C	Rotenones	202.63411
Toxicarol|C10537	455.1347532	-1	[M+HCOO]-	JLTNCZQNGBLBGO-MOPGFXCFSA-N	C23H22O7	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)[C@@H]4[C@H](O3)COC5=CC(=C(C=C45)OC)OC)C	Rotenones	202.9466276
Trifolirhizin|C10538	445.1139971	-1	[M-H]-	VGSYCWGXBYZLLE-QEEQPWONSA-N	C22H22O10	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6	Pterocarpans	199.7334055
Trifolirhizin|C10538	467.0959971	-1	[M+Na-2H]-	VGSYCWGXBYZLLE-QEEQPWONSA-N	C22H22O10	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6	Pterocarpans	200.016043
Trifolirhizin|C10538	491.1194971	-1	[M+HCOO]-	VGSYCWGXBYZLLE-QEEQPWONSA-N	C22H22O10	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6	Pterocarpans	200.4828656
(-)-Variabilin|C10539	299.0924737	-1	[M-H]-	VVPGAJNPGZZNBM-SJORKVTESA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=C(O3)C=C(C=C4)OC)O	Pterocarpans	175.3966024
(-)-Variabilin|C10539	321.0744737	-1	[M+Na-2H]-	VVPGAJNPGZZNBM-SJORKVTESA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=C(O3)C=C(C=C4)OC)O	Pterocarpans	174.8621901
(-)-Variabilin|C10539	345.0979737	-1	[M+HCOO]-	VVPGAJNPGZZNBM-SJORKVTESA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=C(O3)C=C(C=C4)OC)O	Pterocarpans	174.4130906
Vestitol|C10540	271.0975591	-1	[M-H]-	XRVFNNUXNVWYTI-LLVKDONJSA-N	C16H16O4	COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O	4'-O-methylated isoflavonoids	167.9622685
Vestitol|C10540	293.0795591	-1	[M+Na-2H]-	XRVFNNUXNVWYTI-LLVKDONJSA-N	C16H16O4	COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O	4'-O-methylated isoflavonoids	167.5398457
Vestitol|C10540	317.1030591	-1	[M+HCOO]-	XRVFNNUXNVWYTI-LLVKDONJSA-N	C16H16O4	COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O	4'-O-methylated isoflavonoids	167.2063538
Wedelolactone|C10541	313.0353527	-1	[M-H]-	XQDCKJKKMFWXGB-UHFFFAOYSA-N	C16H10O7	COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O	Coumestans	171.5359917
Wedelolactone|C10541	335.0173527	-1	[M+Na-2H]-	XQDCKJKKMFWXGB-UHFFFAOYSA-N	C16H10O7	COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O	Coumestans	170.6032579
Wedelolactone|C10541	359.0408527	-1	[M+HCOO]-	XQDCKJKKMFWXGB-UHFFFAOYSA-N	C16H10O7	COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O	Coumestans	169.7169944
Wighteone|C10542	337.1081238	-1	[M-H]-	KIMDVVKVNNSHGZ-UHFFFAOYSA-N	C20H18O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O)C	6-prenylated isoflavanones	181.4664652
Wighteone|C10542	359.0901238	-1	[M+Na-2H]-	KIMDVVKVNNSHGZ-UHFFFAOYSA-N	C20H18O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O)C	6-prenylated isoflavanones	180.9738488
Wighteone|C10542	383.1136238	-1	[M+HCOO]-	KIMDVVKVNNSHGZ-UHFFFAOYSA-N	C20H18O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O)C	6-prenylated isoflavanones	180.5864226
Acanthoside D|C10543	741.261115	-1	[M-H]-	FFDULTAFAQRACT-NYYYOYJKSA-N	C34H46O18	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC	Lignan glycosides	253.1040152
Acanthoside D|C10543	763.243115	-1	[M+Na-2H]-	FFDULTAFAQRACT-NYYYOYJKSA-N	C34H46O18	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC	Lignan glycosides	257.442948
Acanthoside D|C10543	787.266615	-1	[M+HCOO]-	FFDULTAFAQRACT-NYYYOYJKSA-N	C34H46O18	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC	Lignan glycosides	262.2959839
1-Acetoxypinoresinol|C10544	415.1398179	-1	[M-H]-	NATDFORNCKZPCI-FPHUIIFBSA-N	C22H24O8	CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@@H]2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC	Furanoid lignans	201.40215
1-Acetoxypinoresinol|C10544	437.1218179	-1	[M+Na-2H]-	NATDFORNCKZPCI-FPHUIIFBSA-N	C22H24O8	CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@@H]2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC	Furanoid lignans	201.9236406
1-Acetoxypinoresinol|C10544	461.1453179	-1	[M+HCOO]-	NATDFORNCKZPCI-FPHUIIFBSA-N	C22H24O8	CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@@H]2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC	Furanoid lignans	202.6512759
Arctigenin|C10545	371.1499887	-1	[M-H]-	NQWVSMVXKMHKTF-JKSUJKDBSA-N	C21H24O6	COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC	Dibenzylbutyrolactone lignans	193.5162153
Arctigenin|C10545	393.1319887	-1	[M+Na-2H]-	NQWVSMVXKMHKTF-JKSUJKDBSA-N	C21H24O6	COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC	Dibenzylbutyrolactone lignans	193.7782225
Arctigenin|C10545	417.1554887	-1	[M+HCOO]-	NQWVSMVXKMHKTF-JKSUJKDBSA-N	C21H24O6	COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC	Dibenzylbutyrolactone lignans	194.2199852
Austrobailignan 1|C10546	381.0979531	-1	[M-H]-	GROYKMASYUMFER-RQUSPXKASA-N	C21H18O7	COC1=CC(=CC2=C1OCO2)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O	Lignan lactones	192.3601501
Austrobailignan 1|C10546	403.0799531	-1	[M+Na-2H]-	GROYKMASYUMFER-RQUSPXKASA-N	C21H18O7	COC1=CC(=CC2=C1OCO2)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O	Lignan lactones	191.6739294
Austrobailignan 1|C10546	427.1034531	-1	[M+HCOO]-	GROYKMASYUMFER-RQUSPXKASA-N	C21H18O7	COC1=CC(=CC2=C1OCO2)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O	Lignan lactones	191.0706728
Burseran|C10547	385.1656388	-1	[M-H]-	VJMJISPSGHVBBU-IAGOWNOFSA-N	C22H26O6	COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4	9,9'-epoxylignans	198.3462052
Burseran|C10547	407.1476388	-1	[M+Na-2H]-	VJMJISPSGHVBBU-IAGOWNOFSA-N	C22H26O6	COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4	9,9'-epoxylignans	198.6847774
Burseran|C10547	431.1711388	-1	[M+HCOO]-	VJMJISPSGHVBBU-IAGOWNOFSA-N	C22H26O6	COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4	9,9'-epoxylignans	199.2129288
Cleistanthin A|C10548	539.1558619	-1	[M-H]-	FCOQWUOWHWHTJP-URRSQCJUSA-N	C28H28O11	CO[C@@H]1COC([C@@H]([C@H]1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6	Lignan glycosides	222.5963789
Cleistanthin A|C10548	561.1378619	-1	[M+Na-2H]-	FCOQWUOWHWHTJP-URRSQCJUSA-N	C28H28O11	CO[C@@H]1COC([C@@H]([C@H]1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6	Lignan glycosides	223.7737417
Cleistanthin A|C10548	585.1613619	-1	[M+HCOO]-	FCOQWUOWHWHTJP-URRSQCJUSA-N	C28H28O11	CO[C@@H]1COC([C@@H]([C@H]1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6	Lignan glycosides	225.2160896
Cubebin|C10549	355.1186885	-1	[M-H]-	DIYWRNLYKJKHAM-MDOVXXIYSA-N	C20H20O6	C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	Dibenzylbutyrolactols	189.218991
Cubebin|C10549	377.1006885	-1	[M+Na-2H]-	DIYWRNLYKJKHAM-MDOVXXIYSA-N	C20H20O6	C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	Dibenzylbutyrolactols	188.8874795
Cubebin|C10549	401.1241885	-1	[M+HCOO]-	DIYWRNLYKJKHAM-MDOVXXIYSA-N	C20H20O6	C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	Dibenzylbutyrolactols	188.6771742
Dehydrodieugenol|C10550	325.1445094	-1	[M-H]-	KETPSFSOGFKJJY-UHFFFAOYSA-N	C20H22O4	COC1=C(C(=CC(=C1)CC=C)C2=CC(=CC(=C2O)OC)CC=C)O	Biphenyls and derivatives	181.0052478
Dehydrodieugenol|C10550	347.1265094	-1	[M+Na-2H]-	KETPSFSOGFKJJY-UHFFFAOYSA-N	C20H22O4	COC1=C(C(=CC(=C1)CC=C)C2=CC(=CC(=C2O)OC)CC=C)O	Biphenyls and derivatives	180.741181
Dehydrodieugenol|C10550	371.1500094	-1	[M+HCOO]-	KETPSFSOGFKJJY-UHFFFAOYSA-N	C20H22O4	COC1=C(C(=CC(=C1)CC=C)C2=CC(=CC(=C2O)OC)CC=C)O	Biphenyls and derivatives	180.5984661
Morelensin|C10551	367.1186885	-1	[M-H]-	MKWAWTRNIPHOLB-SVIJTADQSA-N	C21H20O6	COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC	Lignan lactones	191.3818247
Morelensin|C10551	389.1006885	-1	[M+Na-2H]-	MKWAWTRNIPHOLB-SVIJTADQSA-N	C21H20O6	COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC	Lignan lactones	190.9165796
Morelensin|C10551	413.1241885	-1	[M+HCOO]-	MKWAWTRNIPHOLB-SVIJTADQSA-N	C21H20O6	COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC	Lignan lactones	190.5541627
4'-Demethyldeoxypodophyllotoxin|C10552	383.1136031	-1	[M-H]-	RFDMNXDDRXVJTM-RQUSPXKASA-N	C21H20O7	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O	Lignan lactones	193.4321114
4'-Demethyldeoxypodophyllotoxin|C10552	405.0956031	-1	[M+Na-2H]-	RFDMNXDDRXVJTM-RQUSPXKASA-N	C21H20O7	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O	Lignan lactones	193.0417454
4'-Demethyldeoxypodophyllotoxin|C10552	429.1191031	-1	[M+HCOO]-	RFDMNXDDRXVJTM-RQUSPXKASA-N	C21H20O7	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O	Lignan lactones	192.7618499
4'-Demethylpodophyllotoxin|C10553	399.1085178	-1	[M-H]-	YVCVYCSAAZQOJI-BTINSWFASA-N	C21H20O8	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O	Podophyllotoxins	194.9556577
4'-Demethylpodophyllotoxin|C10553	421.0905178	-1	[M+Na-2H]-	YVCVYCSAAZQOJI-BTINSWFASA-N	C21H20O8	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O	Podophyllotoxins	194.7384274
4'-Demethylpodophyllotoxin|C10553	445.1140178	-1	[M+HCOO]-	YVCVYCSAAZQOJI-BTINSWFASA-N	C21H20O8	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O	Podophyllotoxins	194.6487856
Denudatin B|C10554	355.1550741	-1	[M-H]-	VDYACOATPFOZIO-HBUDHLSFSA-N	C21H24O5	C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC	2-arylbenzofuran flavonoids	191.6769681
Denudatin B|C10554	377.1370741	-1	[M+Na-2H]-	VDYACOATPFOZIO-HBUDHLSFSA-N	C21H24O5	C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC	2-arylbenzofuran flavonoids	192.0723778
Denudatin B|C10554	401.1605741	-1	[M+HCOO]-	VDYACOATPFOZIO-HBUDHLSFSA-N	C21H24O5	C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC	2-arylbenzofuran flavonoids	192.6567747
Deoxygomisin A|C10555	399.1812888	-1	[M-H]-	RTZKSTLPRTWFEV-OLZOCXBDSA-N	C23H28O6	C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3	Hydrolyzable tannins	203.6848032
Deoxygomisin A|C10555	421.1632888	-1	[M+Na-2H]-	RTZKSTLPRTWFEV-OLZOCXBDSA-N	C23H28O6	C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3	Hydrolyzable tannins	203.8563168
Deoxygomisin A|C10555	445.1867888	-1	[M+HCOO]-	RTZKSTLPRTWFEV-OLZOCXBDSA-N	C23H28O6	C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3	Hydrolyzable tannins	204.1928033
Deoxypodophyllotoxin|C10556	397.1292532	-1	[M-H]-	ZGLXUQQMLLIKAN-SVIJTADQSA-N	C22H22O7	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O	Lignan lactones	197.9759386
Deoxypodophyllotoxin|C10556	419.1112532	-1	[M+Na-2H]-	ZGLXUQQMLLIKAN-SVIJTADQSA-N	C22H22O7	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O	Lignan lactones	197.7976641
Deoxypodophyllotoxin|C10556	443.1347532	-1	[M+HCOO]-	ZGLXUQQMLLIKAN-SVIJTADQSA-N	C22H22O7	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O	Lignan lactones	197.7528208
Dihydroanhydropodorhizol|C10557	399.1449033	-1	[M-H]-	GMLDZDDTZKXJLU-JKSUJKDBSA-N	C22H24O7	COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4	Dibenzylbutyrolactone lignans	199.6638232
Dihydroanhydropodorhizol|C10557	421.1269033	-1	[M+Na-2H]-	GMLDZDDTZKXJLU-JKSUJKDBSA-N	C22H24O7	COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4	Dibenzylbutyrolactone lignans	199.9207807
Dihydroanhydropodorhizol|C10557	445.1504033	-1	[M+HCOO]-	GMLDZDDTZKXJLU-JKSUJKDBSA-N	C22H24O7	COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4	Dibenzylbutyrolactone lignans	200.3604006
Dihydrocubebin|C10558	357.1343386	-1	[M-H]-	JKCVMTYNARDGET-HOTGVXAUSA-N	C20H22O6	C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO	Dibenzylbutanediol lignans	189.0815674
Dihydrocubebin|C10558	379.1163386	-1	[M+Na-2H]-	JKCVMTYNARDGET-HOTGVXAUSA-N	C20H22O6	C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO	Dibenzylbutanediol lignans	189.0364237
Dihydrocubebin|C10558	403.1398386	-1	[M+HCOO]-	JKCVMTYNARDGET-HOTGVXAUSA-N	C20H22O6	C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO	Dibenzylbutanediol lignans	189.1392646
Diphyllin|C10559	379.082303	-1	[M-H]-	VMEJANRODATDOF-UHFFFAOYSA-N	C21H16O7	COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	191.1374041
Diphyllin|C10559	401.064303	-1	[M+Na-2H]-	VMEJANRODATDOF-UHFFFAOYSA-N	C21H16O7	COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	190.4009691
Diphyllin|C10559	425.087803	-1	[M+HCOO]-	VMEJANRODATDOF-UHFFFAOYSA-N	C21H16O7	COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	189.742726
Eucommin A|C10560	549.1977268	-1	[M-H]-	GLGVEKKQPFRBAS-UOVCOODASA-N	C27H34O12	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC	Lignan glycosides	222.0365864
Eucommin A|C10560	571.1797268	-1	[M+Na-2H]-	GLGVEKKQPFRBAS-UOVCOODASA-N	C27H34O12	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC	Lignan glycosides	224.2156437
Eucommin A|C10560	595.2032268	-1	[M+HCOO]-	GLGVEKKQPFRBAS-UOVCOODASA-N	C27H34O12	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC	Lignan glycosides	226.7542862
(+)-Eudesmin|C10561	385.1656388	-1	[M-H]-	PEUUVVGQIVMSAW-RZTYQLBFSA-N	C22H26O6	COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC	Furanoid lignans	198.0652232
(+)-Eudesmin|C10561	407.1476388	-1	[M+Na-2H]-	PEUUVVGQIVMSAW-RZTYQLBFSA-N	C22H26O6	COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC	Furanoid lignans	198.5869883
(+)-Eudesmin|C10561	431.1711388	-1	[M+HCOO]-	PEUUVVGQIVMSAW-RZTYQLBFSA-N	C22H26O6	COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC	Furanoid lignans	199.315498
Eudesobovatol A|C10562	503.3166602	-1	[M-H]-	JKKWXFYURXPBFN-CLRSYFRZSA-N	C33H44O4	C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	223.5337434
Eudesobovatol A|C10562	525.2986602	-1	[M+Na-2H]-	JKKWXFYURXPBFN-CLRSYFRZSA-N	C33H44O4	C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	224.9084643
Eudesobovatol A|C10562	549.3221602	-1	[M+HCOO]-	JKKWXFYURXPBFN-CLRSYFRZSA-N	C33H44O4	C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	226.5738904
Fargesone A|C10563	371.1499887	-1	[M-H]-	COELSLLVNMRXHB-KYIFXELVSA-N	C21H24O6	C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	Benzodioxoles	194.7978356
Fargesone A|C10563	393.1319887	-1	[M+Na-2H]-	COELSLLVNMRXHB-KYIFXELVSA-N	C21H24O6	C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	Benzodioxoles	195.0730157
Fargesone A|C10563	417.1554887	-1	[M+HCOO]-	COELSLLVNMRXHB-KYIFXELVSA-N	C21H24O6	C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	Benzodioxoles	195.5261118
O-Acetylcypholophine|C10564	359.1976076	-1	[M-H]-	KKAYZKDSAIGIJC-UHFFFAOYSA-N	C20H28N2O4	CC1=C(N=C(N1)CCCCOC(=O)C)CCC2=CC(=C(C=C2)OC)OC	Dimethoxybenzenes	190.9629042
O-Acetylcypholophine|C10564	381.1796076	-1	[M+Na-2H]-	KKAYZKDSAIGIJC-UHFFFAOYSA-N	C20H28N2O4	CC1=C(N=C(N1)CCCCOC(=O)C)CCC2=CC(=C(C=C2)OC)OC	Dimethoxybenzenes	191.7812926
O-Acetylcypholophine|C10564	405.2031076	-1	[M+HCOO]-	KKAYZKDSAIGIJC-UHFFFAOYSA-N	C20H28N2O4	CC1=C(N=C(N1)CCCCOC(=O)C)CCC2=CC(=C(C=C2)OC)OC	Dimethoxybenzenes	192.8257731
Acutumidine|C10565	382.1062653	-1	[M-H]-	SBALNGLYQFMKPR-NQTWQHAWSA-N	C18H22ClNO6	COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl	Acutumine and related alkaloids	189.2991575
Acutumidine|C10565	404.0882653	-1	[M+Na-2H]-	SBALNGLYQFMKPR-NQTWQHAWSA-N	C18H22ClNO6	COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl	Acutumine and related alkaloids	189.3347527
Acutumidine|C10565	428.1117653	-1	[M+HCOO]-	SBALNGLYQFMKPR-NQTWQHAWSA-N	C18H22ClNO6	COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl	Acutumine and related alkaloids	189.5131876
Alchorneine|C10566	220.1455124	-1	[M-H]-	RCNXAKUMTKVCLL-JTQLQIEISA-N	C12H19N3O	CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)C	Imidazolidines	155.3136377
Alchorneine|C10566	242.1275124	-1	[M+Na-2H]-	RCNXAKUMTKVCLL-JTQLQIEISA-N	C12H19N3O	CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)C	Imidazolidines	155.8113455
Alchorneine|C10566	266.1510124	-1	[M+HCOO]-	RCNXAKUMTKVCLL-JTQLQIEISA-N	C12H19N3O	CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)C	Imidazolidines	156.4516624
Alchornine|C10567	206.1298623	-1	[M-H]-	OWOGBGTWYNGTCR-UHFFFAOYSA-N	C11H17N3O	CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C	Beta amino acids and derivatives	150.5964703
Alchornine|C10567	228.1118623	-1	[M+Na-2H]-	OWOGBGTWYNGTCR-UHFFFAOYSA-N	C11H17N3O	CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C	Beta amino acids and derivatives	151.1137439
Alchornine|C10567	252.1353623	-1	[M+HCOO]-	OWOGBGTWYNGTCR-UHFFFAOYSA-N	C11H17N3O	CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C	Beta amino acids and derivatives	151.7702865
Anantine|C10568	252.1142122	-1	[M-H]-	UKNFHVAQMUDAFF-BWODNOAJSA-N	C15H15N3O	CN1C=C(N=C1)[C@@H]\2CNC(=O)/C2=C/C3=CC=CC=C3	N-substituted imidazoles	164.5176213
Anantine|C10568	274.0962122	-1	[M+Na-2H]-	UKNFHVAQMUDAFF-BWODNOAJSA-N	C15H15N3O	CN1C=C(N=C1)[C@@H]\2CNC(=O)/C2=C/C3=CC=CC=C3	N-substituted imidazoles	164.2095214
Anantine|C10568	298.1197122	-1	[M+HCOO]-	UKNFHVAQMUDAFF-BWODNOAJSA-N	C15H15N3O	CN1C=C(N=C1)[C@@H]\2CNC(=O)/C2=C/C3=CC=CC=C3	N-substituted imidazoles	163.9922909
Androcymbine|C10569	370.1659731	-1	[M-H]-	ABMMKLCVJJTPJD-LHSJRXKWSA-N	C21H25NO5	CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CCC4=CC(=C(C(=C34)OC)O)OC)OC	Androcymbine alkaloids	192.6732208
Androcymbine|C10569	392.1479731	-1	[M+Na-2H]-	ABMMKLCVJJTPJD-LHSJRXKWSA-N	C21H25NO5	CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CCC4=CC(=C(C(=C34)OC)O)OC)OC	Androcymbine alkaloids	192.8696966
Androcymbine|C10569	416.1714731	-1	[M+HCOO]-	ABMMKLCVJJTPJD-LHSJRXKWSA-N	C21H25NO5	CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CCC4=CC(=C(C(=C34)OC)O)OC)OC	Androcymbine alkaloids	193.2279065
Annuloline|C10570	336.1241082	-1	[M-H]-	VGJRJYYLGKAWDE-VZUCSPMQSA-N	C20H19NO4	COC1=CC=C(C=C1)C2=CN=C(O2)/C=C/C3=CC(=C(C=C3)OC)OC	Phenyl-1,3-oxazoles	185.7612324
Annuloline|C10570	358.1061082	-1	[M+Na-2H]-	VGJRJYYLGKAWDE-VZUCSPMQSA-N	C20H19NO4	COC1=CC=C(C=C1)C2=CN=C(O2)/C=C/C3=CC(=C(C=C3)OC)OC	Phenyl-1,3-oxazoles	185.3868409
Annuloline|C10570	382.1296082	-1	[M+HCOO]-	VGJRJYYLGKAWDE-VZUCSPMQSA-N	C20H19NO4	COC1=CC=C(C=C1)C2=CN=C(O2)/C=C/C3=CC(=C(C=C3)OC)OC	Phenyl-1,3-oxazoles	185.1173595
Aspergillic acid|C10571	223.145178	-1	[M-H]-	IUZCDJYHMMWBBE-UHFFFAOYSA-N	C12H20N2O2	CCC(C)C1=CN=C(C(=O)N1O)CC(C)C	Pyrazines	156.1802457
Aspergillic acid|C10571	245.127178	-1	[M+Na-2H]-	IUZCDJYHMMWBBE-UHFFFAOYSA-N	C12H20N2O2	CCC(C)C1=CN=C(C(=O)N1O)CC(C)C	Pyrazines	156.9894008
Aspergillic acid|C10571	269.150678	-1	[M+HCOO]-	IUZCDJYHMMWBBE-UHFFFAOYSA-N	C12H20N2O2	CCC(C)C1=CN=C(C(=O)N1O)CC(C)C	Pyrazines	157.9748832
Balsoxine|C10572	280.0978935	-1	[M-H]-	VABIMQUXFWWAPI-UHFFFAOYSA-N	C17H15NO3	COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC	Phenyl-1,3-oxazoles	171.0080887
Balsoxine|C10572	302.0798935	-1	[M+Na-2H]-	VABIMQUXFWWAPI-UHFFFAOYSA-N	C17H15NO3	COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC	Phenyl-1,3-oxazoles	170.3567806
Balsoxine|C10572	326.1033935	-1	[M+HCOO]-	VABIMQUXFWWAPI-UHFFFAOYSA-N	C17H15NO3	COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC	Phenyl-1,3-oxazoles	169.7654488
Calycanthine|C10573	345.208447	-1	[M-H]-	XSYCDVWYEVUDKQ-GXRSIYKFSA-N	C22H26N4	CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C	Aminoquinolines and derivatives	194.8074779
Calycanthine|C10573	367.190447	-1	[M+Na-2H]-	XSYCDVWYEVUDKQ-GXRSIYKFSA-N	C22H26N4	CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C	Aminoquinolines and derivatives	194.2828359
Calycanthine|C10573	391.213947	-1	[M+HCOO]-	XSYCDVWYEVUDKQ-GXRSIYKFSA-N	C22H26N4	CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C	Aminoquinolines and derivatives	193.8573284
Futoquinol|C10574	353.139424	-1	[M-H]-	AOZTYYBGNNXAOI-NTEUORMPSA-N	C21H22O5	C/C(=C\C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC	Bicyclic monoterpenoids	190.3505651
Futoquinol|C10574	375.121424	-1	[M+Na-2H]-	AOZTYYBGNNXAOI-NTEUORMPSA-N	C21H22O5	C/C(=C\C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC	Bicyclic monoterpenoids	190.4622593
Futoquinol|C10574	399.144924	-1	[M+HCOO]-	AOZTYYBGNNXAOI-NTEUORMPSA-N	C21H22O5	C/C(=C\C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC	Bicyclic monoterpenoids	190.7350712
Candicine|C10575	179.1315393	-1	[M-H]-	PTOJXIKSKSASRB-UHFFFAOYSA-O	C11H18NO	C[N+](C)(C)CCC1=CC=C(C=C1)O	Phenethylamines	153.6010913
Candicine|C10575	201.1135393	-1	[M+Na-2H]-	PTOJXIKSKSASRB-UHFFFAOYSA-O	C11H18NO	C[N+](C)(C)CCC1=CC=C(C=C1)O	Phenethylamines	154.7967993
Candicine|C10575	225.1370393	-1	[M+HCOO]-	PTOJXIKSKSASRB-UHFFFAOYSA-O	C11H18NO	C[N+](C)(C)CCC1=CC=C(C=C1)O	Phenethylamines	156.1711138
Cannabisativine|C10576	380.2918424	-1	[M-H]-	KZZKPJBKEJKNAK-HUUJSLGLSA-N	C21H39N3O3	CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O	Macrolactams	199.5913108
Cannabisativine|C10576	402.2738424	-1	[M+Na-2H]-	KZZKPJBKEJKNAK-HUUJSLGLSA-N	C21H39N3O3	CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O	Macrolactams	200.7934353
Cannabisativine|C10576	426.2973424	-1	[M+HCOO]-	KZZKPJBKEJKNAK-HUUJSLGLSA-N	C21H39N3O3	CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O	Macrolactams	202.2715916
Casimiroedine|C10577	416.1826858	-1	[M-H]-	CSFQQZOIHVWGMN-BBAXEOEJSA-N	C21H27N3O6	CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3	Glycosylamines	194.7370205
Casimiroedine|C10577	438.1646858	-1	[M+Na-2H]-	CSFQQZOIHVWGMN-BBAXEOEJSA-N	C21H27N3O6	CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3	Glycosylamines	195.4535227
Casimiroedine|C10577	462.1881858	-1	[M+HCOO]-	CSFQQZOIHVWGMN-BBAXEOEJSA-N	C21H27N3O6	CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3	Glycosylamines	196.3866479
Celabenzine|C10578	378.2186774	-1	[M-H]-	LSYKFBZWBDMZLQ-NRFANRHFSA-N	C23H29N3O2	C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	Macrolactams	189.6560752
Celabenzine|C10578	400.2006774	-1	[M+Na-2H]-	LSYKFBZWBDMZLQ-NRFANRHFSA-N	C23H29N3O2	C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	Macrolactams	190.1988624
Celabenzine|C10578	424.2241774	-1	[M+HCOO]-	LSYKFBZWBDMZLQ-NRFANRHFSA-N	C23H29N3O2	C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	Macrolactams	190.9401016
Cephalomannine|C10579	830.3393058	-1	[M-H]-	DBXFAPJCZABTDR-UJLUYDJNSA-N	C45H53NO14	C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H](C4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O	Taxanes and derivatives	257.3599601
Cephalomannine|C10579	852.3213058	-1	[M+Na-2H]-	DBXFAPJCZABTDR-UJLUYDJNSA-N	C45H53NO14	C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H](C4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O	Taxanes and derivatives	262.1043794
Cephalomannine|C10579	876.3448058	-1	[M+HCOO]-	DBXFAPJCZABTDR-UJLUYDJNSA-N	C45H53NO14	C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H](C4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O	Taxanes and derivatives	267.3661404
Cephalotaxine|C10580	314.1397583	-1	[M-H]-	YMNCVRSYJBNGLD-KURKYZTESA-N	C18H21NO4	COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5	Cephalotaxus alkaloids	180.788664
Cephalotaxine|C10580	336.1217583	-1	[M+Na-2H]-	YMNCVRSYJBNGLD-KURKYZTESA-N	C18H21NO4	COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5	Cephalotaxus alkaloids	180.3573976
Cephalotaxine|C10580	360.1452583	-1	[M+HCOO]-	YMNCVRSYJBNGLD-KURKYZTESA-N	C18H21NO4	COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5	Cephalotaxus alkaloids	180.0217156
Cichorine|C10581	192.0665933	-1	[M-H]-	ICZVDXDXJQCDOJ-UHFFFAOYSA-N	C10H11NO3	CC1=C(C=C2C(=C1OC)CNC2=O)O	Isoindolones	142.0176109
Cichorine|C10581	214.0485933	-1	[M+Na-2H]-	ICZVDXDXJQCDOJ-UHFFFAOYSA-N	C10H11NO3	CC1=C(C=C2C(=C1OC)CNC2=O)O	Isoindolones	142.38524
Cichorine|C10581	238.0720933	-1	[M+HCOO]-	ICZVDXDXJQCDOJ-UHFFFAOYSA-N	C10H11NO3	CC1=C(C=C2C(=C1OC)CNC2=O)O	Isoindolones	142.8730002
Codonocarpine|C10582	464.2190713	-1	[M-H]-	FLRXCRYRYZPGPB-MKICQXMISA-N	C26H31N3O5	COC1=C2C=CC(=C1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C3=CC(=C(C=C3)O)O2	Macrolactams	204.2324881
Codonocarpine|C10582	486.2010713	-1	[M+Na-2H]-	FLRXCRYRYZPGPB-MKICQXMISA-N	C26H31N3O5	COC1=C2C=CC(=C1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C3=CC(=C(C=C3)O)O2	Macrolactams	205.2994739
Codonocarpine|C10582	510.2245713	-1	[M+HCOO]-	FLRXCRYRYZPGPB-MKICQXMISA-N	C26H31N3O5	COC1=C2C=CC(=C1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C3=CC(=C(C=C3)O)O2	Macrolactams	206.6171709
Crinasiadine|C10583	238.0509432	-1	[M-H]-	NVOXRHIABFKYOT-UHFFFAOYSA-N	C14H9NO3	C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	155.6221481
Crinasiadine|C10583	260.0329432	-1	[M+Na-2H]-	NVOXRHIABFKYOT-UHFFFAOYSA-N	C14H9NO3	C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	154.580407
Crinasiadine|C10583	284.0564432	-1	[M+HCOO]-	NVOXRHIABFKYOT-UHFFFAOYSA-N	C14H9NO3	C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	153.5497315
Crinasiatine|C10584	358.1084582	-1	[M-H]-	XFYYJHYSDXQMAE-UHFFFAOYSA-N	C22H17NO4	C1C(OC2=C(O1)C=C3C4=CC=CC=C4NC(=O)C3=C2)CC5=CC=C(C=C5)O	Phenanthridines and derivatives	187.0686427
Crinasiatine|C10584	380.0904582	-1	[M+Na-2H]-	XFYYJHYSDXQMAE-UHFFFAOYSA-N	C22H17NO4	C1C(OC2=C(O1)C=C3C4=CC=CC=C4NC(=O)C3=C2)CC5=CC=C(C=C5)O	Phenanthridines and derivatives	185.9694683
Crinasiatine|C10584	404.1139582	-1	[M+HCOO]-	XFYYJHYSDXQMAE-UHFFFAOYSA-N	C22H17NO4	C1C(OC2=C(O1)C=C3C4=CC=CC=C4NC(=O)C3=C2)CC5=CC=C(C=C5)O	Phenanthridines and derivatives	184.9152872
Cryogenine|C10585	434.1972733	-1	[M-H]-	UBSAECZDGDZVCX-CZRXUGQMSA-N	C26H29NO5	COC1=C(C=C2C(=C1)[C@@H]3C[C@H]([C@H]4CCCCN4C3)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC	Quinolizidines	214.3252877
Cryogenine|C10585	456.1792733	-1	[M+Na-2H]-	UBSAECZDGDZVCX-CZRXUGQMSA-N	C26H29NO5	COC1=C(C=C2C(=C1)[C@@H]3C[C@H]([C@H]4CCCCN4C3)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC	Quinolizidines	215.1788204
Cryogenine|C10585	480.2027733	-1	[M+HCOO]-	UBSAECZDGDZVCX-CZRXUGQMSA-N	C26H29NO5	COC1=C(C=C2C(=C1)[C@@H]3C[C@H]([C@H]4CCCCN4C3)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC	Quinolizidines	216.2771919
Cryptopleurine|C10586	376.1917939	-1	[M-H]-	RSHYSOGXGSUUIJ-OAHLLOKOSA-N	C24H27NO3	COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC	Phenanthroquinolizidines	200.9162337
Cryptopleurine|C10586	398.1737939	-1	[M+Na-2H]-	RSHYSOGXGSUUIJ-OAHLLOKOSA-N	C24H27NO3	COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC	Phenanthroquinolizidines	201.0812729
Cryptopleurine|C10586	422.1972939	-1	[M+HCOO]-	RSHYSOGXGSUUIJ-OAHLLOKOSA-N	C24H27NO3	COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC	Phenanthroquinolizidines	201.4177758
Cynometrine|C10587	284.140427	-1	[M-H]-	UJMVRXMFOYOOMI-NWANDNLSSA-N	C16H19N3O2	CN1C[C@H]([C@@H](C1=O)[C@@H](C2=CC=CC=C2)O)C3=CN(C=N3)C	N-substituted imidazoles	172.5178372
Cynometrine|C10587	306.122427	-1	[M+Na-2H]-	UJMVRXMFOYOOMI-NWANDNLSSA-N	C16H19N3O2	CN1C[C@H]([C@@H](C1=O)[C@@H](C2=CC=CC=C2)O)C3=CN(C=N3)C	N-substituted imidazoles	172.4140681
Cynometrine|C10587	330.145927	-1	[M+HCOO]-	UJMVRXMFOYOOMI-NWANDNLSSA-N	C16H19N3O2	CN1C[C@H]([C@@H](C1=O)[C@@H](C2=CC=CC=C2)O)C3=CN(C=N3)C	N-substituted imidazoles	172.4290968
Damascenine|C10588	194.0822434	-1	[M-H]-	ZRWJIZYZTLTXJI-UHFFFAOYSA-N	C10H13NO3	CNC1=C(C=CC=C1OC)C(=O)OC	M-methoxybenzoic acids and derivatives	143.3727002
Damascenine|C10588	216.0642434	-1	[M+Na-2H]-	ZRWJIZYZTLTXJI-UHFFFAOYSA-N	C10H13NO3	CNC1=C(C=CC=C1OC)C(=O)OC	M-methoxybenzoic acids and derivatives	144.1775341
Damascenine|C10588	240.0877434	-1	[M+HCOO]-	ZRWJIZYZTLTXJI-UHFFFAOYSA-N	C10H13NO3	CNC1=C(C=CC=C1OC)C(=O)OC	M-methoxybenzoic acids and derivatives	145.1420279
Decaline|C10589	436.2129233	-1	[M-H]-	PXXNTAGJWPJAGM-VCOUNFBDSA-N	C26H31NO5	COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@H]4N3CCCC4)OC(=O)CCC5=CC=C(O2)C=C5)OC	Macrolides and analogues	210.5078968
Decaline|C10589	458.1949233	-1	[M+Na-2H]-	PXXNTAGJWPJAGM-VCOUNFBDSA-N	C26H31NO5	COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@H]4N3CCCC4)OC(=O)CCC5=CC=C(O2)C=C5)OC	Macrolides and analogues	211.3239063
Decaline|C10589	482.2184233	-1	[M+HCOO]-	PXXNTAGJWPJAGM-VCOUNFBDSA-N	C26H31NO5	COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@H]4N3CCCC4)OC(=O)CCC5=CC=C(O2)C=C5)OC	Macrolides and analogues	212.3774922
Elaeocarpidine|C10590	266.1662478	-1	[M-H]-	MQDDWIVNNZPOCB-HOTGVXAUSA-N	C17H21N3	C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45	Beta carbolines	174.020572
Elaeocarpidine|C10590	288.1482478	-1	[M+Na-2H]-	MQDDWIVNNZPOCB-HOTGVXAUSA-N	C17H21N3	C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45	Beta carbolines	173.4406716
Elaeocarpidine|C10590	312.1717478	-1	[M+HCOO]-	MQDDWIVNNZPOCB-HOTGVXAUSA-N	C17H21N3	C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45	Beta carbolines	172.9342886
(+)-Elaeocarpine|C10591	256.134279	-1	[M-H]-	DXTYYNIKCKARPP-UXIGCNINSA-N	C16H19NO2	CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O	Chromones	169.6614748
(+)-Elaeocarpine|C10591	278.116279	-1	[M+Na-2H]-	DXTYYNIKCKARPP-UXIGCNINSA-N	C16H19NO2	CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O	Chromones	169.2982548
(+)-Elaeocarpine|C10591	302.139779	-1	[M+HCOO]-	DXTYYNIKCKARPP-UXIGCNINSA-N	C16H19NO2	CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O	Chromones	169.0248372
Elaeokanine C|C10592	210.1499291	-1	[M-H]-	JWTAWEGUCCQPAM-USWWRNFRSA-N	C12H21NO2	CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O	Indolizidines	154.9361314
Elaeokanine C|C10592	232.1319291	-1	[M+Na-2H]-	JWTAWEGUCCQPAM-USWWRNFRSA-N	C12H21NO2	CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O	Indolizidines	155.3539226
Elaeokanine C|C10592	256.1554291	-1	[M+HCOO]-	JWTAWEGUCCQPAM-USWWRNFRSA-N	C12H21NO2	CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O	Indolizidines	155.9167363
Exserohilone|C10593	449.0846286	-1	[M-H]-	FWPMSYUTOOUASJ-GFIYPFTLSA-N	C20H22N2O6S2	CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@@H](C=CC3=O)O	Alpha amino acids and derivatives	193.0421762
Exserohilone|C10593	471.0666286	-1	[M+Na-2H]-	FWPMSYUTOOUASJ-GFIYPFTLSA-N	C20H22N2O6S2	CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@@H](C=CC3=O)O	Alpha amino acids and derivatives	193.157948
Exserohilone|C10593	495.0901286	-1	[M+HCOO]-	FWPMSYUTOOUASJ-GFIYPFTLSA-N	C20H22N2O6S2	CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@@H](C=CC3=O)O	Alpha amino acids and derivatives	193.4305332
Ficine|C10594	336.1241082	-1	[M-H]-	YTRPTVLTUWVLKO-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O	Flavones	187.2491635
Ficine|C10594	358.1061082	-1	[M+Na-2H]-	YTRPTVLTUWVLKO-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O	Flavones	186.9527186
Ficine|C10594	382.1296082	-1	[M+HCOO]-	YTRPTVLTUWVLKO-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O	Flavones	186.778197
Gliotoxin|C10595	325.032199	-1	[M-H]-	FIVPIPIDMRVLAY-RBJBARPLSA-N	C13H14N2O4S2	CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O	Gliotoxins	171.1019135
Gliotoxin|C10595	347.014199	-1	[M+Na-2H]-	FIVPIPIDMRVLAY-RBJBARPLSA-N	C13H14N2O4S2	CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O	Gliotoxins	170.678614
Gliotoxin|C10595	371.037699	-1	[M+HCOO]-	FIVPIPIDMRVLAY-RBJBARPLSA-N	C13H14N2O4S2	CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O	Gliotoxins	170.3393884
Halfordinol|C10596	237.0669276	-1	[M-H]-	FUXBKWOAAPDDGE-UHFFFAOYSA-N	C14H10N2O2	C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O	Phenyl-1,3-oxazoles	157.8063905
Halfordinol|C10596	259.0489276	-1	[M+Na-2H]-	FUXBKWOAAPDDGE-UHFFFAOYSA-N	C14H10N2O2	C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O	Phenyl-1,3-oxazoles	157.1756542
Halfordinol|C10596	283.0724276	-1	[M+HCOO]-	FUXBKWOAAPDDGE-UHFFFAOYSA-N	C14H10N2O2	C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O	Phenyl-1,3-oxazoles	156.5921254
Harringtonine|C10597	530.2395321	-1	[M-H]-	HAVJATCHLFRDHY-KSZYUSJVSA-N	C28H37NO9	CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O	Cephalotaxus alkaloids	218.4173236
Harringtonine|C10597	552.2215321	-1	[M+Na-2H]-	HAVJATCHLFRDHY-KSZYUSJVSA-N	C28H37NO9	CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O	Cephalotaxus alkaloids	220.2089883
Harringtonine|C10597	576.2450321	-1	[M+HCOO]-	HAVJATCHLFRDHY-KSZYUSJVSA-N	C28H37NO9	CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O	Cephalotaxus alkaloids	222.3204133
Himbacine|C10598	344.2594796	-1	[M-H]-	FMPNFDSPHNUFOS-YKCJDCANSA-N	C22H35NO2	C[C@@H]1CCC[C@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C	Naphthofurans	195.5913683
Himbacine|C10598	366.2414796	-1	[M+Na-2H]-	FMPNFDSPHNUFOS-YKCJDCANSA-N	C22H35NO2	C[C@@H]1CCC[C@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C	Naphthofurans	196.2136583
Himbacine|C10598	390.2649796	-1	[M+HCOO]-	FMPNFDSPHNUFOS-YKCJDCANSA-N	C22H35NO2	C[C@@H]1CCC[C@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C	Naphthofurans	197.049297
Homaline|C10599	489.3234769	-1	[M-H]-	LNCIXDIFZNXBDP-NSOVKSMOSA-N	C30H42N4O2	CN1CCCN(C(=O)C[C@H]1C2=CC=CC=C2)CCCCN3CCCN([C@@H](CC3=O)C4=CC=CC=C4)C	Aralkylamines	204.8130624
Homaline|C10599	511.3054769	-1	[M+Na-2H]-	LNCIXDIFZNXBDP-NSOVKSMOSA-N	C30H42N4O2	CN1CCCN(C(=O)C[C@H]1C2=CC=CC=C2)CCCCN3CCCN([C@@H](CC3=O)C4=CC=CC=C4)C	Aralkylamines	206.8198442
Homaline|C10599	535.3289769	-1	[M+HCOO]-	LNCIXDIFZNXBDP-NSOVKSMOSA-N	C30H42N4O2	CN1CCCN(C(=O)C[C@H]1C2=CC=CC=C2)CCCCN3CCCN([C@@H](CC3=O)C4=CC=CC=C4)C	Aralkylamines	209.1668858
Ibotenic acid|C10600	157.0254567	-1	[M-H]-	IRJCBFDCFXCWGO-UHFFFAOYSA-N	C5H6N2O4	C1=C(ONC1=O)C(C(=O)O)N	Alpha amino acids	127.2429705
Ibotenic acid|C10600	179.0074567	-1	[M+Na-2H]-	IRJCBFDCFXCWGO-UHFFFAOYSA-N	C5H6N2O4	C1=C(ONC1=O)C(C(=O)O)N	Alpha amino acids	128.5364211
Ibotenic acid|C10600	203.0309567	-1	[M+HCOO]-	IRJCBFDCFXCWGO-UHFFFAOYSA-N	C5H6N2O4	C1=C(ONC1=O)C(C(=O)O)N	Alpha amino acids	130.0148236
Isoficine|C10601	336.1241082	-1	[M-H]-	OTHGANFGYSWHJH-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)O	Flavones	186.8025452
Isoficine|C10601	358.1061082	-1	[M+Na-2H]-	OTHGANFGYSWHJH-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)O	Flavones	186.5704599
Isoficine|C10601	382.1296082	-1	[M+HCOO]-	OTHGANFGYSWHJH-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)O	Flavones	186.4683894
Lilaline|C10602	382.093202	-1	[M-H]-	YDCRQLJCXBNURP-UHFFFAOYSA-N	C20H17NO7	CC1CC(NC1=O)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O	8-prenylated flavones	192.2429185
Lilaline|C10602	404.075202	-1	[M+Na-2H]-	YDCRQLJCXBNURP-UHFFFAOYSA-N	C20H17NO7	CC1CC(NC1=O)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O	8-prenylated flavones	192.1029091
Lilaline|C10602	428.098702	-1	[M+HCOO]-	YDCRQLJCXBNURP-UHFFFAOYSA-N	C20H17NO7	CC1CC(NC1=O)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O	8-prenylated flavones	192.1059651
Lunarine|C10603	436.2241567	-1	[M-H]-	YIWJEBPTHXRHQF-LLMLIWGDSA-N	C25H31N3O4	C1CCNC(=O)/C=C/[C@]23CCC(=O)C[C@H]2OC4=C3C=C(C=C4)/C=C/C(=O)NCCCNC1	Macrolactams	201.7281904
Lunarine|C10603	458.2061567	-1	[M+Na-2H]-	YIWJEBPTHXRHQF-LLMLIWGDSA-N	C25H31N3O4	C1CCNC(=O)/C=C/[C@]23CCC(=O)C[C@H]2OC4=C3C=C(C=C4)/C=C/C(=O)NCCCNC1	Macrolactams	202.609403
Lunarine|C10603	482.2296567	-1	[M+HCOO]-	YIWJEBPTHXRHQF-LLMLIWGDSA-N	C25H31N3O4	C1CCNC(=O)/C=C/[C@]23CCC(=O)C[C@H]2OC4=C3C=C(C=C4)/C=C/C(=O)NCCCNC1	Macrolactams	203.7305517
Lythramine|C10604	478.2598736	-1	[M-H]-	YODZWLPSGSZPHZ-NGSHPTGOSA-N	C29H37NO5	CC(=O)O[C@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CC[C@H]4C[C@H]5CCC[C@H](C1)N5CO4)O	Anisoles	211.2935574
Lythramine|C10604	500.2418736	-1	[M+Na-2H]-	YODZWLPSGSZPHZ-NGSHPTGOSA-N	C29H37NO5	CC(=O)O[C@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CC[C@H]4C[C@H]5CCC[C@H](C1)N5CO4)O	Anisoles	212.7106865
Lythramine|C10604	524.2653736	-1	[M+HCOO]-	YODZWLPSGSZPHZ-NGSHPTGOSA-N	C29H37NO5	CC(=O)O[C@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CC[C@H]4C[C@H]5CCC[C@H](C1)N5CO4)O	Anisoles	214.4193262
Maculosin|C10605	259.1087925	-1	[M-H]-	LSGOTAXPWMCUCK-RYUDHWBXSA-N	C14H16N2O3	C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O	Alpha amino acids and derivatives	163.6230496
Maculosin|C10605	281.0907925	-1	[M+Na-2H]-	LSGOTAXPWMCUCK-RYUDHWBXSA-N	C14H16N2O3	C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O	Alpha amino acids and derivatives	163.3401024
Maculosin|C10605	305.1142925	-1	[M+HCOO]-	LSGOTAXPWMCUCK-RYUDHWBXSA-N	C14H16N2O3	C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O	Alpha amino acids and derivatives	163.1466367
Maytansine|C10606	690.2798727	-1	[M-H]-	WKPWGQKGSOKKOO-RSFHAFMBSA-N	C34H46ClN3O10	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O	Macrolactams	264.155898
Maytansine|C10606	712.2618727	-1	[M+Na-2H]-	WKPWGQKGSOKKOO-RSFHAFMBSA-N	C34H46ClN3O10	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O	Macrolactams	268.7341861
Maytansine|C10606	736.2853727	-1	[M+HCOO]-	WKPWGQKGSOKKOO-RSFHAFMBSA-N	C34H46ClN3O10	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O	Macrolactams	273.8652872
Mycosporine|C10607	260.1139375	-1	[M-H]-	VVTDHOIRNPCGTH-NSHDSACASA-N	C11H19NO6	COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO	Cyclohexenones	158.3767493
Mycosporine|C10607	282.0959375	-1	[M+Na-2H]-	VVTDHOIRNPCGTH-NSHDSACASA-N	C11H19NO6	COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO	Cyclohexenones	158.5536175
Mycosporine|C10607	306.1194375	-1	[M+HCOO]-	VVTDHOIRNPCGTH-NSHDSACASA-N	C11H19NO6	COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO	Cyclohexenones	158.8516834
Palustrine|C10608	308.2343275	-1	[M-H]-	YBZUGUWOQLUNKD-PMPSAXMXSA-N	C17H31N3O2	CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O	Macrolactams	180.8591066
Palustrine|C10608	330.2163275	-1	[M+Na-2H]-	YBZUGUWOQLUNKD-PMPSAXMXSA-N	C17H31N3O2	CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O	Macrolactams	181.3801697
Palustrine|C10608	354.2398275	-1	[M+HCOO]-	YBZUGUWOQLUNKD-PMPSAXMXSA-N	C17H31N3O2	CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O	Macrolactams	182.0898908
Phyllospadine|C10609	382.1295876	-1	[M-H]-	MHPSUMPGWBYSSV-UHFFFAOYSA-N	C21H21NO6	CN1CCCC1C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)OC)O	6-O-methylated flavonoids	196.1547918
Phyllospadine|C10609	404.1115876	-1	[M+Na-2H]-	MHPSUMPGWBYSSV-UHFFFAOYSA-N	C21H21NO6	CN1CCCC1C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)OC)O	6-O-methylated flavonoids	196.3033591
Phyllospadine|C10609	428.1350876	-1	[M+HCOO]-	MHPSUMPGWBYSSV-UHFFFAOYSA-N	C21H21NO6	CN1CCCC1C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)OC)O	6-O-methylated flavonoids	196.62322
Pilosine|C10610	285.1244426	-1	[M-H]-	DZOVBAVEJYPSLL-CFVMTHIKSA-N	C16H18N2O3	CN1C=NC=C1C[C@H]2COC(=O)[C@H]2[C@H](C3=CC=CC=C3)O	Alkaloids and derivatives	171.9230564
Pilosine|C10610	307.1064426	-1	[M+Na-2H]-	DZOVBAVEJYPSLL-CFVMTHIKSA-N	C16H18N2O3	CN1C=NC=C1C[C@H]2COC(=O)[C@H]2[C@H](C3=CC=CC=C3)O	Alkaloids and derivatives	171.7402451
Pilosine|C10610	331.1299426	-1	[M+HCOO]-	DZOVBAVEJYPSLL-CFVMTHIKSA-N	C16H18N2O3	CN1C=NC=C1C[C@H]2COC(=O)[C@H]2[C@H](C3=CC=CC=C3)O	Alkaloids and derivatives	171.6704824
Pithecolobine|C10611	381.3598625	-1	[M-H]-	QEGMJRQKNQFEEZ-UHFFFAOYSA-N	C22H46N4O	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1	Macrolactams	203.5481474
Pithecolobine|C10611	403.3418625	-1	[M+Na-2H]-	QEGMJRQKNQFEEZ-UHFFFAOYSA-N	C22H46N4O	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1	Macrolactams	204.8211443
Pithecolobine|C10611	427.3653625	-1	[M+HCOO]-	QEGMJRQKNQFEEZ-UHFFFAOYSA-N	C22H46N4O	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1	Macrolactams	206.378673
Pleurostyline|C10612	402.2186774	-1	[M-H]-	DKCWAFAXQGAJSD-UHFFFAOYSA-N	C25H29N3O2	C1CCN2C(CCNC(=O)CC(NC1)C3=CC=CC=C3)C4=CC=CC=C4C=CC2=O	Macrolactams	195.0419276
Pleurostyline|C10612	424.2006774	-1	[M+Na-2H]-	DKCWAFAXQGAJSD-UHFFFAOYSA-N	C25H29N3O2	C1CCN2C(CCNC(=O)CC(NC1)C3=CC=CC=C3)C4=CC=CC=C4C=CC2=O	Macrolactams	195.5307922
Pleurostyline|C10612	448.2241774	-1	[M+HCOO]-	DKCWAFAXQGAJSD-UHFFFAOYSA-N	C25H29N3O2	C1CCN2C(CCNC(=O)CC(NC1)C3=CC=CC=C3)C4=CC=CC=C4C=CC2=O	Macrolactams	196.2174833
Porritoxin|C10613	304.1554084	-1	[M-H]-	RKLUTDADUQVUMB-UHFFFAOYSA-N	C17H23NO4	CC1=C(C=C2C(=C1OC)CN(C2=O)CCO)OCC=C(C)C	Isoindolones	177.9668644
Porritoxin|C10613	326.1374084	-1	[M+Na-2H]-	RKLUTDADUQVUMB-UHFFFAOYSA-N	C17H23NO4	CC1=C(C=C2C(=C1OC)CN(C2=O)CCO)OCC=C(C)C	Isoindolones	178.1959436
Porritoxin|C10613	350.1609084	-1	[M+HCOO]-	RKLUTDADUQVUMB-UHFFFAOYSA-N	C17H23NO4	CC1=C(C=C2C(=C1OC)CN(C2=O)CCO)OCC=C(C)C	Isoindolones	178.5742765
Securinine|C10614	216.1029788	-1	[M-H]-	SWZMSZQQJRKFBP-WZRBSPASSA-N	C13H15NO2	C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4	Indolizidines	156.8164508
Securinine|C10614	238.0849788	-1	[M+Na-2H]-	SWZMSZQQJRKFBP-WZRBSPASSA-N	C13H15NO2	C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4	Indolizidines	156.422129
Securinine|C10614	262.1084788	-1	[M+HCOO]-	SWZMSZQQJRKFBP-WZRBSPASSA-N	C13H15NO2	C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4	Indolizidines	156.0983786
Shihunine|C10615	202.0873288	-1	[M-H]-	YWAAZZCPWLHJAN-UHFFFAOYSA-N	C12H13NO2	CN1CCCC12C3=CC=CC=C3C(=O)O2	Benzofuranones	149.1642404
Shihunine|C10615	224.0693288	-1	[M+Na-2H]-	YWAAZZCPWLHJAN-UHFFFAOYSA-N	C12H13NO2	CN1CCCC12C3=CC=CC=C3C(=O)O2	Benzofuranones	149.0831398
Shihunine|C10615	248.0928288	-1	[M+HCOO]-	YWAAZZCPWLHJAN-UHFFFAOYSA-N	C12H13NO2	CN1CCCC12C3=CC=CC=C3C(=O)O2	Benzofuranones	149.0918532
(+)-Galbacin|C10616	339.1237739	-1	[M-H]-	QFUXQRHAJWXPGP-IIBDXVJDSA-N	C20H20O5	C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	7,7'-epoxylignans	188.2242412
(+)-Galbacin|C10616	361.1057739	-1	[M+Na-2H]-	QFUXQRHAJWXPGP-IIBDXVJDSA-N	C20H20O5	C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	7,7'-epoxylignans	187.7943118
(+)-Galbacin|C10616	385.1292739	-1	[M+HCOO]-	QFUXQRHAJWXPGP-IIBDXVJDSA-N	C20H20O5	C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	7,7'-epoxylignans	187.4738269
Sirodesmin H|C10617	453.133687	-1	[M-H]-	ITMLCHOGYDYPNT-OQIMMBKLSA-N	C20H26N2O8S	C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C	Alpha amino acids and derivatives	207.1926483
Sirodesmin H|C10617	475.115687	-1	[M+Na-2H]-	ITMLCHOGYDYPNT-OQIMMBKLSA-N	C20H26N2O8S	C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C	Alpha amino acids and derivatives	207.81844
Sirodesmin H|C10617	499.139187	-1	[M+HCOO]-	ITMLCHOGYDYPNT-OQIMMBKLSA-N	C20H26N2O8S	C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C	Alpha amino acids and derivatives	208.6551271
Sporidesmin|C10618	472.0409052	-1	[M-H]-	QTONANGUNATZOU-ICTVWZTPSA-N	C18H20ClN3O6S2	C[C@@]12C(=O)N3[C@@H]4[C@]([C@H]([C@]3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O	Pyrroloindoles	202.8508716
Sporidesmin|C10618	494.0229052	-1	[M+Na-2H]-	QTONANGUNATZOU-ICTVWZTPSA-N	C18H20ClN3O6S2	C[C@@]12C(=O)N3[C@@H]4[C@]([C@H]([C@]3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O	Pyrroloindoles	203.3113265
Sporidesmin|C10618	518.0464052	-1	[M+HCOO]-	QTONANGUNATZOU-ICTVWZTPSA-N	C18H20ClN3O6S2	C[C@@]12C(=O)N3[C@@H]4[C@]([C@H]([C@]3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O	Pyrroloindoles	203.9612057
Taxine A|C10619	640.3126971	-1	[M-H]-	KOTXAHKUCAQPQA-MCBQMXOVSA-N	C35H47NO10	CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O	Taxanes and derivatives	237.5718502
Taxine A|C10619	662.2946971	-1	[M+Na-2H]-	KOTXAHKUCAQPQA-MCBQMXOVSA-N	C35H47NO10	CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O	Taxanes and derivatives	241.0885372
Taxine A|C10619	686.3181971	-1	[M+HCOO]-	KOTXAHKUCAQPQA-MCBQMXOVSA-N	C35H47NO10	CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O	Taxanes and derivatives	245.0649667
(-)-Tylocrebrine|C10620	392.1867086	-1	[M-H]-	YFEPHJVWLFGWKH-AWEZNQCLSA-N	C24H27NO4	COC1=C(C2=C(C=C1)C3=C(C[C@@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC)OC	Phenanthroindolizidines	203.7752429
(-)-Tylocrebrine|C10620	414.1687086	-1	[M+Na-2H]-	YFEPHJVWLFGWKH-AWEZNQCLSA-N	C24H27NO4	COC1=C(C2=C(C=C1)C3=C(C[C@@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC)OC	Phenanthroindolizidines	203.9389915
(-)-Tylocrebrine|C10620	438.1922086	-1	[M+HCOO]-	YFEPHJVWLFGWKH-AWEZNQCLSA-N	C24H27NO4	COC1=C(C2=C(C=C1)C3=C(C[C@@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC)OC	Phenanthroindolizidines	204.2727216
Grandisin|C10622	431.2075036	-1	[M-H]-	ZPINJJOPURFFNV-WJWAULOUSA-N	C24H32O7	C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	7,7'-epoxylignans	211.917523
Grandisin|C10622	453.1895036	-1	[M+Na-2H]-	ZPINJJOPURFFNV-WJWAULOUSA-N	C24H32O7	C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	7,7'-epoxylignans	213.1415035
Grandisin|C10622	477.2130036	-1	[M+HCOO]-	ZPINJJOPURFFNV-WJWAULOUSA-N	C24H32O7	C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	7,7'-epoxylignans	214.6403472
Tylophorine|C10623	392.1867086	-1	[M-H]-	SSEUDFYBEOIWGF-AWEZNQCLSA-N	C24H27NO4	COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC	Phenanthroindolizidines	203.3421165
Tylophorine|C10623	414.1687086	-1	[M+Na-2H]-	SSEUDFYBEOIWGF-AWEZNQCLSA-N	C24H27NO4	COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC	Phenanthroindolizidines	203.5464439
Tylophorine|C10623	438.1922086	-1	[M+HCOO]-	SSEUDFYBEOIWGF-AWEZNQCLSA-N	C24H27NO4	COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC	Phenanthroindolizidines	203.9253878
Verruculotoxin|C10624	243.1502634	-1	[M-H]-	CUANCTHYEDWUMU-KBPBESRZSA-N	C15H20N2O	C1CCN2C[C@@H](NC(=O)[C@@H]2C1)CC3=CC=CC=C3	Alpha amino acid amides	163.668624
Verruculotoxin|C10624	265.1322634	-1	[M+Na-2H]-	CUANCTHYEDWUMU-KBPBESRZSA-N	C15H20N2O	C1CCN2C[C@@H](NC(=O)[C@@H]2C1)CC3=CC=CC=C3	Alpha amino acid amides	163.6210342
Verruculotoxin|C10624	289.1557634	-1	[M+HCOO]-	CUANCTHYEDWUMU-KBPBESRZSA-N	C15H20N2O	C1CCN2C[C@@H](NC(=O)[C@@H]2C1)CC3=CC=CC=C3	Alpha amino acid amides	163.6845938
Withasomnine|C10625	183.0927485	-1	[M-H]-	FOJCJLSJZFQCID-UHFFFAOYSA-N	C12H12N2	C1CC2=C(C=NN2C1)C3=CC=CC=C3	Phenylpyrazoles	145.5219659
Withasomnine|C10625	205.0747485	-1	[M+Na-2H]-	FOJCJLSJZFQCID-UHFFFAOYSA-N	C12H12N2	C1CC2=C(C=NN2C1)C3=CC=CC=C3	Phenylpyrazoles	145.4246301
Withasomnine|C10625	229.0982485	-1	[M+HCOO]-	FOJCJLSJZFQCID-UHFFFAOYSA-N	C12H12N2	C1CC2=C(C=NN2C1)C3=CC=CC=C3	Phenylpyrazoles	145.4140188
Zinnimidine|C10626	260.1291936	-1	[M-H]-	DSOITGJEUKHAJN-UHFFFAOYSA-N	C15H19NO3	CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C	Isoindolones	166.3937802
Zinnimidine|C10626	282.1111936	-1	[M+Na-2H]-	DSOITGJEUKHAJN-UHFFFAOYSA-N	C15H19NO3	CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C	Isoindolones	166.4065873
Zinnimidine|C10626	306.1346936	-1	[M+HCOO]-	DSOITGJEUKHAJN-UHFFFAOYSA-N	C15H19NO3	CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C	Isoindolones	166.5340285
Hinokinin|C10627	353.1030384	-1	[M-H]-	DDWGQGZPYDSYEL-LSDHHAIUSA-N	C20H18O6	C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	Dibenzylbutyrolactone lignans	188.1499826
Hinokinin|C10627	375.0850384	-1	[M+Na-2H]-	DDWGQGZPYDSYEL-LSDHHAIUSA-N	C20H18O6	C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	Dibenzylbutyrolactone lignans	187.6198947
Hinokinin|C10627	399.1085384	-1	[M+HCOO]-	DDWGQGZPYDSYEL-LSDHHAIUSA-N	C20H18O6	C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	Dibenzylbutyrolactone lignans	187.1919417
cis-Hinokiresinol|C10628	251.1077299	-1	[M-H]-	VEAUNWQYYMXIRB-XSHSDMCLSA-N	C17H16O2	C=C[C@@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Lignans, neolignans and related compounds	161.6821221
cis-Hinokiresinol|C10628	273.0897299	-1	[M+Na-2H]-	VEAUNWQYYMXIRB-XSHSDMCLSA-N	C17H16O2	C=C[C@@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Lignans, neolignans and related compounds	161.2639231
cis-Hinokiresinol|C10628	297.1132299	-1	[M+HCOO]-	VEAUNWQYYMXIRB-XSHSDMCLSA-N	C17H16O2	C=C[C@@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Lignans, neolignans and related compounds	160.9325134
Acronidine|C10629	310.1084582	-1	[M-H]-	MUJFBNIGLPDCAE-UHFFFAOYSA-N	C18H17NO4	CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C	Chromenopyridines	179.6384039
Acronidine|C10629	332.0904582	-1	[M+Na-2H]-	MUJFBNIGLPDCAE-UHFFFAOYSA-N	C18H17NO4	CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C	Chromenopyridines	179.0049142
Acronidine|C10629	356.1139582	-1	[M+HCOO]-	MUJFBNIGLPDCAE-UHFFFAOYSA-N	C18H17NO4	CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C	Chromenopyridines	178.447847
Honokiol|C10630	265.12338	-1	[M-H]-	FVYXIJYOAGAUQK-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C	Biphenyls and derivatives	164.5089006
Honokiol|C10630	287.10538	-1	[M+Na-2H]-	FVYXIJYOAGAUQK-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C	Biphenyls and derivatives	163.9884072
Honokiol|C10630	311.12888	-1	[M+HCOO]-	FVYXIJYOAGAUQK-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C	Biphenyls and derivatives	163.551181
Acronycidine|C10631	288.0877227	-1	[M-H]-	XTCGYRFLVLFRGW-UHFFFAOYSA-N	C15H15NO5	COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC	Furanoquinolines	170.1327693
Acronycidine|C10631	310.0697227	-1	[M+Na-2H]-	XTCGYRFLVLFRGW-UHFFFAOYSA-N	C15H15NO5	COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC	Furanoquinolines	169.7387355
Acronycidine|C10631	334.0932227	-1	[M+HCOO]-	XTCGYRFLVLFRGW-UHFFFAOYSA-N	C15H15NO5	COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC	Furanoquinolines	169.4297839
Acronycine|C10632	320.1291936	-1	[M-H]-	SMPZPKRDRQOOHT-UHFFFAOYSA-N	C20H19NO3	CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C	Acridones	183.9808338
Acronycine|C10632	342.1111936	-1	[M+Na-2H]-	SMPZPKRDRQOOHT-UHFFFAOYSA-N	C20H19NO3	CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C	Acridones	183.4056059
Acronycine|C10632	366.1346936	-1	[M+HCOO]-	SMPZPKRDRQOOHT-UHFFFAOYSA-N	C20H19NO3	CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C	Acridones	182.9214502
Justicidin A|C10633	393.0979531	-1	[M-H]-	ANFSXHKDCKWWDB-UHFFFAOYSA-N	C22H18O7	COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	195.9221379
Justicidin A|C10633	415.0799531	-1	[M+Na-2H]-	ANFSXHKDCKWWDB-UHFFFAOYSA-N	C22H18O7	COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	195.3459446
Justicidin A|C10633	439.1034531	-1	[M+HCOO]-	ANFSXHKDCKWWDB-UHFFFAOYSA-N	C22H18O7	COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	194.8655835
Acrophylline|C10634	282.1135435	-1	[M-H]-	GARIOWCJZYSSOE-UHFFFAOYSA-N	C17H17NO3	CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C	Furanoquinolines	171.1812778
Acrophylline|C10634	304.0955435	-1	[M+Na-2H]-	GARIOWCJZYSSOE-UHFFFAOYSA-N	C17H17NO3	CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C	Furanoquinolines	170.4902912
Acrophylline|C10634	328.1190435	-1	[M+HCOO]-	GARIOWCJZYSSOE-UHFFFAOYSA-N	C17H17NO3	CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C	Furanoquinolines	169.859222
Aniflorine|C10635	350.1509917	-1	[M-H]-	HSGFCNFPJXZBFJ-HXUWFJFHSA-N	C20H21N3O3	CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O	Quinazolines	188.3592817
Aniflorine|C10635	372.1329917	-1	[M+Na-2H]-	HSGFCNFPJXZBFJ-HXUWFJFHSA-N	C20H21N3O3	CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O	Quinazolines	188.0291556
Aniflorine|C10635	396.1564917	-1	[M+HCOO]-	HSGFCNFPJXZBFJ-HXUWFJFHSA-N	C20H21N3O3	CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O	Quinazolines	187.8062698
Justicidin B|C10636	363.0873884	-1	[M-H]-	RTDRYYULUYRTAN-UHFFFAOYSA-N	C21H16O6	COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3	Arylnaphthalene lignans	188.8474342
Justicidin B|C10636	385.0693884	-1	[M+Na-2H]-	RTDRYYULUYRTAN-UHFFFAOYSA-N	C21H16O6	COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3	Arylnaphthalene lignans	187.9866609
Justicidin B|C10636	409.0928884	-1	[M+HCOO]-	RTDRYYULUYRTAN-UHFFFAOYSA-N	C21H16O6	COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3	Arylnaphthalene lignans	187.1907888
Anisessine|C10637	348.1353416	-1	[M-H]-	XESDUHSYWZBXPQ-UHFFFAOYSA-N	C20H19N3O3	CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O	Quinazolines	184.2860939
Anisessine|C10637	370.1173416	-1	[M+Na-2H]-	XESDUHSYWZBXPQ-UHFFFAOYSA-N	C20H19N3O3	CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O	Quinazolines	183.7226754
Anisessine|C10637	394.1408416	-1	[M+HCOO]-	XESDUHSYWZBXPQ-UHFFFAOYSA-N	C20H19N3O3	CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O	Quinazolines	183.2420065
Anisotine|C10639	348.1353416	-1	[M-H]-	FZKRWTVMKFSFSG-UHFFFAOYSA-N	C20H19N3O3	CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC	Quinazolines	186.5891528
Anisotine|C10639	370.1173416	-1	[M+Na-2H]-	FZKRWTVMKFSFSG-UHFFFAOYSA-N	C20H19N3O3	CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC	Quinazolines	186.1334691
Anisotine|C10639	394.1408416	-1	[M+HCOO]-	FZKRWTVMKFSFSG-UHFFFAOYSA-N	C20H19N3O3	CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC	Quinazolines	185.7743224
Kadsurin A|C10640	371.1499887	-1	[M-H]-	YVRYZXAHRGGELT-MZNUGIIHSA-N	C21H24O6	C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	Benzodioxoles	194.9402112
Kadsurin A|C10640	393.1319887	-1	[M+Na-2H]-	YVRYZXAHRGGELT-MZNUGIIHSA-N	C21H24O6	C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	Benzodioxoles	195.185705
Kadsurin A|C10640	417.1554887	-1	[M+HCOO]-	YVRYZXAHRGGELT-MZNUGIIHSA-N	C21H24O6	C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	Benzodioxoles	195.6076288
Aurachin D|C10641	362.2489149	-1	[M-H]-	JHMLNOXMSHURLQ-YEFHWUCQSA-N	C25H33NO	CC1=C(C(=O)C2=CC=CC=C2N1)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Sesquiterpenoids	191.3915527
Aurachin D|C10641	384.2309149	-1	[M+Na-2H]-	JHMLNOXMSHURLQ-YEFHWUCQSA-N	C25H33NO	CC1=C(C(=O)C2=CC=CC=C2N1)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Sesquiterpenoids	191.7805672
Aurachin D|C10641	408.2544149	-1	[M+HCOO]-	JHMLNOXMSHURLQ-YEFHWUCQSA-N	C25H33NO	CC1=C(C(=O)C2=CC=CC=C2N1)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Sesquiterpenoids	192.3799724
Arborine|C10642	249.1033132	-1	[M-H]-	XVPZRKIQCKKYNE-UHFFFAOYSA-N	C16H14N2O	CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3	Quinazolines	163.2797206
Arborine|C10642	271.0853132	-1	[M+Na-2H]-	XVPZRKIQCKKYNE-UHFFFAOYSA-N	C16H14N2O	CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3	Quinazolines	162.583328
Arborine|C10642	295.1088132	-1	[M+HCOO]-	XVPZRKIQCKKYNE-UHFFFAOYSA-N	C16H14N2O	CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3	Quinazolines	161.9332792
Arborinine|C10643	284.0928081	-1	[M-H]-	ATBZZQPALSPNMF-UHFFFAOYSA-N	C16H15NO4	CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O	Acridones	169.8098165
Arborinine|C10643	306.0748081	-1	[M+Na-2H]-	ATBZZQPALSPNMF-UHFFFAOYSA-N	C16H15NO4	CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O	Acridones	169.2806881
Arborinine|C10643	330.0983081	-1	[M+HCOO]-	ATBZZQPALSPNMF-UHFFFAOYSA-N	C16H15NO4	CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O	Acridones	168.8274357
Atalanine|C10644	609.1878308	-1	[M-H]-	PLAXYWZLYBHIDB-SZAHLOSFSA-N	C34H30N2O9	CC(C)[C@@H]1[C@H](C2=C3C(=C(C=C2O1)O)C(=O)C4=C(N3C)C(=CC=C4)OC5=C(C6=C(C=C5)C(=O)C7=C(C=C(C=C7N6C)OC)O)O)O	Acridones	233.6580107
Atalanine|C10644	631.1698308	-1	[M+Na-2H]-	PLAXYWZLYBHIDB-SZAHLOSFSA-N	C34H30N2O9	CC(C)[C@@H]1[C@H](C2=C3C(=C(C=C2O1)O)C(=O)C4=C(N3C)C(=CC=C4)OC5=C(C6=C(C=C5)C(=O)C7=C(C=C(C=C7N6C)OC)O)O)O	Acridones	235.2822809
Atalanine|C10644	655.1933308	-1	[M+HCOO]-	PLAXYWZLYBHIDB-SZAHLOSFSA-N	C34H30N2O9	CC(C)[C@@H]1[C@H](C2=C3C(=C(C=C2O1)O)C(=O)C4=C(N3C)C(=CC=C4)OC5=C(C6=C(C=C5)C(=O)C7=C(C=C(C=C7N6C)OC)O)O)O	Acridones	237.2181736
Atalaphylline|C10645	378.1710585	-1	[M-H]-	GLXYKTASIIUSRC-UHFFFAOYSA-N	C23H25NO4	CC(=CCC1=C(C(=C(C2=C1NC3=C(C2=O)C=CC=C3O)O)CC=C(C)C)O)C	Acridones	194.1416508
Atalaphylline|C10645	400.1530585	-1	[M+Na-2H]-	GLXYKTASIIUSRC-UHFFFAOYSA-N	C23H25NO4	CC(=CCC1=C(C(=C(C2=C1NC3=C(C2=O)C=CC=C3O)O)CC=C(C)C)O)C	Acridones	193.6783721
Atalaphylline|C10645	424.1765585	-1	[M+HCOO]-	GLXYKTASIIUSRC-UHFFFAOYSA-N	C23H25NO4	CC(=CCC1=C(C(=C(C2=C1NC3=C(C2=O)C=CC=C3O)O)CC=C(C)C)O)C	Acridones	193.3305686
Lariciresinol|C10646	359.1499887	-1	[M-H]-	MHXCIKYXNYCMHY-AUSJPIAWSA-N	C20H24O6	COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O	7,9'-epoxylignans	189.6849019
Lariciresinol|C10646	381.1319887	-1	[M+Na-2H]-	MHXCIKYXNYCMHY-AUSJPIAWSA-N	C20H24O6	COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O	7,9'-epoxylignans	190.0148356
Lariciresinol|C10646	405.1554887	-1	[M+HCOO]-	MHXCIKYXNYCMHY-AUSJPIAWSA-N	C20H24O6	COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O	7,9'-epoxylignans	190.5276632
Balfourodine|C10647	288.1241082	-1	[M-H]-	VPNKCPHNFBSHAP-GFCCVEGCSA-N	C16H19NO4	CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C)O	Dihydrofuranoquinolines	174.0162126
Balfourodine|C10647	310.1061082	-1	[M+Na-2H]-	VPNKCPHNFBSHAP-GFCCVEGCSA-N	C16H19NO4	CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C)O	Dihydrofuranoquinolines	173.8639464
Balfourodine|C10647	334.1296082	-1	[M+HCOO]-	VPNKCPHNFBSHAP-GFCCVEGCSA-N	C16H19NO4	CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C)O	Dihydrofuranoquinolines	173.82768
Balfourodinium|C10648	303.1475834	-1	[M-H]-	OQZCPLGYHZLFBM-CYBMUJFWSA-N	C17H22NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)OC)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	180.5291985
Balfourodinium|C10648	325.1295834	-1	[M+Na-2H]-	OQZCPLGYHZLFBM-CYBMUJFWSA-N	C17H22NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)OC)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	180.6765853
Balfourodinium|C10648	349.1530834	-1	[M+HCOO]-	OQZCPLGYHZLFBM-CYBMUJFWSA-N	C17H22NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)OC)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	180.9724401
Bucharaine|C10649	330.1710585	-1	[M-H]-	PBWIOAMUZKICDN-JLHYYAGUSA-N	C19H25NO4	C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O	Hydroquinolones	183.9416274
Bucharaine|C10649	352.1530585	-1	[M+Na-2H]-	PBWIOAMUZKICDN-JLHYYAGUSA-N	C19H25NO4	C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O	Hydroquinolones	184.2276949
Bucharaine|C10649	376.1765585	-1	[M+HCOO]-	PBWIOAMUZKICDN-JLHYYAGUSA-N	C19H25NO4	C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O	Hydroquinolones	184.6798845
Licarin A|C10650	325.1445094	-1	[M-H]-	ITDOFWOJEDZPCF-FNINDUDTSA-N	C20H22O4	C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)OC	2-arylbenzofuran flavonoids	184.7146417
Licarin A|C10650	347.1265094	-1	[M+Na-2H]-	ITDOFWOJEDZPCF-FNINDUDTSA-N	C20H22O4	C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)OC	2-arylbenzofuran flavonoids	184.5792878
Licarin A|C10650	371.1500094	-1	[M+HCOO]-	ITDOFWOJEDZPCF-FNINDUDTSA-N	C20H22O4	C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)OC	2-arylbenzofuran flavonoids	184.5786932
Magnolol|C10651	265.12338	-1	[M-H]-	VVOAZFWZEDHOOU-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O	Biphenyls and derivatives	164.5089006
Magnolol|C10651	287.10538	-1	[M+Na-2H]-	VVOAZFWZEDHOOU-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O	Biphenyls and derivatives	163.9884072
Magnolol|C10651	311.12888	-1	[M+HCOO]-	VVOAZFWZEDHOOU-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O	Biphenyls and derivatives	163.551181
Bucharidine|C10652	330.1710585	-1	[M-H]-	FNNBYKQCHDQXOO-UHFFFAOYSA-N	C19H25NO4	CC(C1=C(C2=CC=CC=C2NC1=O)O)C3(CCC(C(O3)(C)C)O)C	Hydroquinolones	187.4301112
Bucharidine|C10652	352.1530585	-1	[M+Na-2H]-	FNNBYKQCHDQXOO-UHFFFAOYSA-N	C19H25NO4	CC(C1=C(C2=CC=CC=C2NC1=O)O)C3(CCC(C(O3)(C)C)O)C	Hydroquinolones	187.7667444
Bucharidine|C10652	376.1765585	-1	[M+HCOO]-	FNNBYKQCHDQXOO-UHFFFAOYSA-N	C19H25NO4	CC(C1=C(C2=CC=CC=C2NC1=O)O)C3(CCC(C(O3)(C)C)O)C	Hydroquinolones	188.2837911
Buntanine|C10653	354.1346729	-1	[M-H]-	XUUGIWDILRFFER-UHFFFAOYSA-N	C20H21NO5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(N2C)C(=C(C=C3)O)OC)O)C	Acridones	188.5709389
Buntanine|C10653	376.1166729	-1	[M+Na-2H]-	XUUGIWDILRFFER-UHFFFAOYSA-N	C20H21NO5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(N2C)C(=C(C=C3)O)OC)O)C	Acridones	188.3410503
Buntanine|C10653	400.1401729	-1	[M+HCOO]-	XUUGIWDILRFFER-UHFFFAOYSA-N	C20H21NO5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(N2C)C(=C(C=C3)O)OC)O)C	Acridones	188.2413668
Casimiroin|C10654	232.0615079	-1	[M-H]-	DPXXJCMMMXZVSW-UHFFFAOYSA-N	C12H11NO4	CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC	Hydroquinolones	153.1450418
Casimiroin|C10654	254.0435079	-1	[M+Na-2H]-	DPXXJCMMMXZVSW-UHFFFAOYSA-N	C12H11NO4	CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC	Hydroquinolones	152.7370912
Casimiroin|C10654	278.0670079	-1	[M+HCOO]-	DPXXJCMMMXZVSW-UHFFFAOYSA-N	C12H11NO4	CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC	Hydroquinolones	152.3932378
Cusparine|C10655	306.1135435	-1	[M-H]-	RIXOVHWIYRZQDC-UHFFFAOYSA-N	C19H17NO3	COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4	Quinolines and derivatives	178.1207015
Cusparine|C10655	328.0955435	-1	[M+Na-2H]-	RIXOVHWIYRZQDC-UHFFFAOYSA-N	C19H17NO3	COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4	Quinolines and derivatives	177.4190803
Cusparine|C10655	352.1190435	-1	[M+HCOO]-	RIXOVHWIYRZQDC-UHFFFAOYSA-N	C19H17NO3	COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4	Quinolines and derivatives	176.7970812
Deoxypeganine|C10656	171.0927485	-1	[M-H]-	WUFQLZTXIWKION-UHFFFAOYSA-N	C11H12N2	C1CC2=NC3=CC=CC=C3CN2C1	Quinazolines	141.2056937
Deoxypeganine|C10656	193.0747485	-1	[M+Na-2H]-	WUFQLZTXIWKION-UHFFFAOYSA-N	C11H12N2	C1CC2=NC3=CC=CC=C3CN2C1	Quinazolines	141.4107893
Deoxypeganine|C10656	217.0982485	-1	[M+HCOO]-	WUFQLZTXIWKION-UHFFFAOYSA-N	C11H12N2	C1CC2=NC3=CC=CC=C3CN2C1	Quinazolines	141.7164197
Magnosalicin|C10657	431.2075036	-1	[M-H]-	XCWBENSTFQIQNV-NHCASCSRSA-N	C24H32O7	C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2OC)OC)OC)C)C3=CC(=C(C=C3OC)OC)OC	7,8'-epoxylignans	211.5322007
Magnosalicin|C10657	453.1895036	-1	[M+Na-2H]-	XCWBENSTFQIQNV-NHCASCSRSA-N	C24H32O7	C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2OC)OC)OC)C)C3=CC(=C(C=C3OC)OC)OC	7,8'-epoxylignans	212.7192257
Magnosalicin|C10657	477.2130036	-1	[M+HCOO]-	XCWBENSTFQIQNV-NHCASCSRSA-N	C24H32O7	C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2OC)OC)OC)C)C3=CC(=C(C=C3OC)OC)OC	7,8'-epoxylignans	214.1756616
Magnoshinin|C10658	413.1969389	-1	[M-H]-	MWJAXRZVJODRGN-FPTDNZKUSA-N	C24H30O6	C[C@@H]1[C@H](C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC	Aryltetralin lignans	209.9824179
Magnoshinin|C10658	435.1789389	-1	[M+Na-2H]-	MWJAXRZVJODRGN-FPTDNZKUSA-N	C24H30O6	C[C@@H]1[C@H](C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC	Aryltetralin lignans	210.5290424
Magnoshinin|C10658	459.2024389	-1	[M+HCOO]-	MWJAXRZVJODRGN-FPTDNZKUSA-N	C24H30O6	C[C@@H]1[C@H](C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC	Aryltetralin lignans	211.2796634
Deoxyvasicinone|C10659	185.072013	-1	[M-H]-	VARHXCYGZKSOOO-UHFFFAOYSA-N	C11H10N2O	C1CC2=NC3=CC=CC=C3C(=O)N2C1	Quinazolines	142.3908969
Deoxyvasicinone|C10659	207.054013	-1	[M+Na-2H]-	VARHXCYGZKSOOO-UHFFFAOYSA-N	C11H10N2O	C1CC2=NC3=CC=CC=C3C(=O)N2C1	Quinazolines	142.3151736
Deoxyvasicinone|C10659	231.077513	-1	[M+HCOO]-	VARHXCYGZKSOOO-UHFFFAOYSA-N	C11H10N2O	C1CC2=NC3=CC=CC=C3C(=O)N2C1	Quinazolines	142.3159351
Dictamnine|C10660	198.0560286	-1	[M-H]-	WIONIXOBNMDJFJ-UHFFFAOYSA-N	C12H9NO2	COC1=C2C=COC2=NC3=CC=CC=C31	Furanoquinolines	143.4682238
Dictamnine|C10660	220.0380286	-1	[M+Na-2H]-	WIONIXOBNMDJFJ-UHFFFAOYSA-N	C12H9NO2	COC1=C2C=COC2=NC3=CC=CC=C31	Furanoquinolines	143.0805936
Dictamnine|C10660	244.0615286	-1	[M+HCOO]-	WIONIXOBNMDJFJ-UHFFFAOYSA-N	C12H9NO2	COC1=C2C=COC2=NC3=CC=CC=C31	Furanoquinolines	142.7505418
Dubamine|C10661	248.0716787	-1	[M-H]-	VQHLFUQPZRTKIV-UHFFFAOYSA-N	C16H11NO2	C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3	Quinolines and derivatives	160.0839946
Dubamine|C10661	270.0536787	-1	[M+Na-2H]-	VQHLFUQPZRTKIV-UHFFFAOYSA-N	C16H11NO2	C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3	Quinolines and derivatives	158.9401276
Dubamine|C10661	294.0771787	-1	[M+HCOO]-	VQHLFUQPZRTKIV-UHFFFAOYSA-N	C16H11NO2	C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3	Quinolines and derivatives	157.8120278
Dubinidine|C10662	274.1084582	-1	[M-H]-	NETGEQWGGLFVRL-UHFFFAOYSA-N	C15H17NO4	CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O	Dihydrofuranoquinolines	168.411606
Dubinidine|C10662	296.0904582	-1	[M+Na-2H]-	NETGEQWGGLFVRL-UHFFFAOYSA-N	C15H17NO4	CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O	Dihydrofuranoquinolines	168.1992612
Dubinidine|C10662	320.1139582	-1	[M+HCOO]-	NETGEQWGGLFVRL-UHFFFAOYSA-N	C15H17NO4	CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O	Dihydrofuranoquinolines	168.0928224
Echinopsine|C10663	158.061114	-1	[M-H]-	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	C10H9NO	CN1C=CC(=O)C2=CC=CC=C21	Hydroquinolones	131.4491519
Echinopsine|C10663	180.043114	-1	[M+Na-2H]-	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	C10H9NO	CN1C=CC(=O)C2=CC=CC=C21	Hydroquinolones	132.0018381
Echinopsine|C10663	204.066614	-1	[M+HCOO]-	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	C10H9NO	CN1C=CC(=O)C2=CC=CC=C21	Hydroquinolones	132.6827223
Acetosyringone|C10664	195.066259	-1	[M-H]-	OJOBTAOGJIWAGB-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=CC(=C(C(=C1)OC)O)OC	Alkyl-phenylketones	141.7375003
Acetosyringone|C10664	217.048259	-1	[M+Na-2H]-	OJOBTAOGJIWAGB-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=CC(=C(C(=C1)OC)O)OC	Alkyl-phenylketones	142.5081954
Acetosyringone|C10664	241.071759	-1	[M+HCOO]-	OJOBTAOGJIWAGB-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=CC(=C(C(=C1)OC)O)OC	Alkyl-phenylketones	143.4358924
Echinorine|C10665	173.0845891	-1	[M-H]-	KPTSUNASDHGNQY-UHFFFAOYSA-N	C11H12NO	C[N+]1=CC=C(C2=CC=CC=C21)OC	Quinolines and derivatives	142.3014334
Echinorine|C10665	195.0665891	-1	[M+Na-2H]-	KPTSUNASDHGNQY-UHFFFAOYSA-N	C11H12NO	C[N+]1=CC=C(C2=CC=CC=C21)OC	Quinolines and derivatives	142.8701788
Echinorine|C10665	219.0900891	-1	[M+HCOO]-	KPTSUNASDHGNQY-UHFFFAOYSA-N	C11H12NO	C[N+]1=CC=C(C2=CC=CC=C21)OC	Quinolines and derivatives	143.5775778
Evoprenine|C10666	338.1397583	-1	[M-H]-	SKJRDJBAXQXFJY-UHFFFAOYSA-N	C20H21NO4	CC(=CCOC1=C(C(=C2C(=C1)N(C3=CC=CC=C3C2=O)C)O)OC)C	Acridones	186.1956645
Evoprenine|C10666	360.1217583	-1	[M+Na-2H]-	SKJRDJBAXQXFJY-UHFFFAOYSA-N	C20H21NO4	CC(=CCOC1=C(C(=C2C(=C1)N(C3=CC=CC=C3C2=O)C)O)OC)C	Acridones	185.6724873
Evoprenine|C10666	384.1452583	-1	[M+HCOO]-	SKJRDJBAXQXFJY-UHFFFAOYSA-N	C20H21NO4	CC(=CCOC1=C(C(=C2C(=C1)N(C3=CC=CC=C3C2=O)C)O)OC)C	Acridones	185.2439038
3-Acetyl-6-methoxybenzaldehyde|C10667	177.0556943	-1	[M-H]-	WGQVKYPDHREEJU-UHFFFAOYSA-N	C10H10O3	CC(=O)C1=CC(=C(C=C1)OC)C=O	Alkyl-phenylketones	137.9980865
3-Acetyl-6-methoxybenzaldehyde|C10667	199.0376943	-1	[M+Na-2H]-	WGQVKYPDHREEJU-UHFFFAOYSA-N	C10H10O3	CC(=O)C1=CC(=C(C=C1)OC)C=O	Alkyl-phenylketones	138.8640035
3-Acetyl-6-methoxybenzaldehyde|C10667	223.0611943	-1	[M+HCOO]-	WGQVKYPDHREEJU-UHFFFAOYSA-N	C10H10O3	CC(=O)C1=CC(=C(C=C1)OC)C=O	Alkyl-phenylketones	139.8912276
Evoxanthidine|C10668	268.0615079	-1	[M-H]-	HHCAZEOWGVDROC-UHFFFAOYSA-N	C15H11NO4	COC1=C2C(=CC3=C1OCO3)NC4=CC=CC=C4C2=O	Acridones	163.5704724
Evoxanthidine|C10668	290.0435079	-1	[M+Na-2H]-	HHCAZEOWGVDROC-UHFFFAOYSA-N	C15H11NO4	COC1=C2C(=CC3=C1OCO3)NC4=CC=CC=C4C2=O	Acridones	162.5872389
Evoxanthidine|C10668	314.0670079	-1	[M+HCOO]-	HHCAZEOWGVDROC-UHFFFAOYSA-N	C15H11NO4	COC1=C2C(=CC3=C1OCO3)NC4=CC=CC=C4C2=O	Acridones	161.6314761
Agrimol C|C10669	667.2759772	-1	[M-H]-	PFWJPXGNICZIQB-UHFFFAOYSA-N	C36H44O12	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O	Curcuminoids	258.3341522
Agrimol C|C10669	689.2579772	-1	[M+Na-2H]-	PFWJPXGNICZIQB-UHFFFAOYSA-N	C36H44O12	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O	Curcuminoids	262.642847
Agrimol C|C10669	713.2814772	-1	[M+HCOO]-	PFWJPXGNICZIQB-UHFFFAOYSA-N	C36H44O12	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O	Curcuminoids	267.4891503
Evoxine|C10670	346.1295876	-1	[M-H]-	FGANMDNHTVJAHL-UHFFFAOYSA-N	C18H21NO6	CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O	Furanoquinolines	185.4625865
Evoxine|C10670	368.1115876	-1	[M+Na-2H]-	FGANMDNHTVJAHL-UHFFFAOYSA-N	C18H21NO6	CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O	Furanoquinolines	185.4858151
Evoxine|C10670	392.1350876	-1	[M+HCOO]-	FGANMDNHTVJAHL-UHFFFAOYSA-N	C18H21NO6	CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O	Furanoquinolines	185.649562
Agrimophol|C10671	473.2180683	-1	[M-H]-	NQGCBDWQKDAGTK-RYZVSIALSA-N	C26H34O8	CCCC(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@H](C)CC)O)C)O)C)O)C)OC	Alkyl-phenylketones	218.9197893
Agrimophol|C10671	495.2000683	-1	[M+Na-2H]-	NQGCBDWQKDAGTK-RYZVSIALSA-N	C26H34O8	CCCC(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@H](C)CC)O)C)O)C)O)C)OC	Alkyl-phenylketones	220.971056
Agrimophol|C10671	519.2235683	-1	[M+HCOO]-	NQGCBDWQKDAGTK-RYZVSIALSA-N	C26H34O8	CCCC(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@H](C)CC)O)C)O)C)O)C)OC	Alkyl-phenylketones	223.3763672
Aspidin|C10672	459.2024182	-1	[M-H]-	PLGZOIJJUOHZJA-UHFFFAOYSA-N	C25H32O8	CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O	NA	215.1180366
Aspidin|C10672	481.1844182	-1	[M+Na-2H]-	PLGZOIJJUOHZJA-UHFFFAOYSA-N	C25H32O8	CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O	NA	216.9517973
Aspidin|C10672	505.2079182	-1	[M+HCOO]-	PLGZOIJJUOHZJA-UHFFFAOYSA-N	C25H32O8	CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O	NA	219.1195387
Aspidinol|C10673	223.0975591	-1	[M-H]-	GJRJTYFSORWKBE-UHFFFAOYSA-N	C12H16O4	CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O	Alkyl-phenylketones	153.4849812
Aspidinol|C10673	245.0795591	-1	[M+Na-2H]-	GJRJTYFSORWKBE-UHFFFAOYSA-N	C12H16O4	CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O	Alkyl-phenylketones	154.0562823
Aspidinol|C10673	269.1030591	-1	[M+HCOO]-	GJRJTYFSORWKBE-UHFFFAOYSA-N	C12H16O4	CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O	Alkyl-phenylketones	154.7857167
Danielone|C10674	211.0611736	-1	[M-H]-	ZTBAPEIDNUHRNC-UHFFFAOYSA-N	C10H12O5	COC1=CC(=CC(=C1O)OC)C(=O)CO	Alkyl-phenylketones	145.097094
Danielone|C10674	233.0431736	-1	[M+Na-2H]-	ZTBAPEIDNUHRNC-UHFFFAOYSA-N	C10H12O5	COC1=CC(=CC(=C1O)OC)C(=O)CO	Alkyl-phenylketones	145.6900784
Danielone|C10674	257.0666736	-1	[M+HCOO]-	ZTBAPEIDNUHRNC-UHFFFAOYSA-N	C10H12O5	COC1=CC(=CC(=C1O)OC)C(=O)CO	Alkyl-phenylketones	146.4285167
3',4'-Dihydroxyacetophenone|C10675	151.0400442	-1	[M-H]-	UCQUAMAQHHEXGD-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=CC(=C(C=C1)O)O	Alkyl-phenylketones	129.0519043
3',4'-Dihydroxyacetophenone|C10675	173.0220442	-1	[M+Na-2H]-	UCQUAMAQHHEXGD-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=CC(=C(C=C1)O)O	Alkyl-phenylketones	130.3720165
3',4'-Dihydroxyacetophenone|C10675	197.0455442	-1	[M+HCOO]-	UCQUAMAQHHEXGD-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=CC(=C(C=C1)O)O	Alkyl-phenylketones	131.8839851
gamma-Fagarine|C10676	228.0665933	-1	[M-H]-	KFBCTNNQFGONHB-UHFFFAOYSA-N	C13H11NO3	COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3	Furanoquinolines	152.808022
gamma-Fagarine|C10676	250.0485933	-1	[M+Na-2H]-	KFBCTNNQFGONHB-UHFFFAOYSA-N	C13H11NO3	COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3	Furanoquinolines	152.3084068
gamma-Fagarine|C10676	274.0720933	-1	[M+HCOO]-	KFBCTNNQFGONHB-UHFFFAOYSA-N	C13H11NO3	COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3	Furanoquinolines	151.8664812
Febrifugine|C10677	300.1353416	-1	[M-H]-	FWVHWDSCPKXMDB-LSDHHAIUSA-N	C16H19N3O3	C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	Quinazolines	173.977008
Febrifugine|C10677	322.1173416	-1	[M+Na-2H]-	FWVHWDSCPKXMDB-LSDHHAIUSA-N	C16H19N3O3	C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	Quinazolines	173.8074055
Febrifugine|C10677	346.1408416	-1	[M+HCOO]-	FWVHWDSCPKXMDB-LSDHHAIUSA-N	C16H19N3O3	C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	Quinazolines	173.7530416
Flindersiamine|C10678	272.0564225	-1	[M-H]-	IMJCEVWDXKCHOI-UHFFFAOYSA-N	C14H11NO5	COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC	Furanoquinolines	164.3066391
Flindersiamine|C10678	294.0384225	-1	[M+Na-2H]-	IMJCEVWDXKCHOI-UHFFFAOYSA-N	C14H11NO5	COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC	Furanoquinolines	163.4898115
Flindersiamine|C10678	318.0619225	-1	[M+HCOO]-	IMJCEVWDXKCHOI-UHFFFAOYSA-N	C14H11NO5	COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC	Furanoquinolines	162.7138971
Flindersine|C10679	226.0873288	-1	[M-H]-	PXNMNABLQWUMCX-UHFFFAOYSA-N	C14H13NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C	Pyranoquinolines	154.497579
Flindersine|C10679	248.0693288	-1	[M+Na-2H]-	PXNMNABLQWUMCX-UHFFFAOYSA-N	C14H13NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C	Pyranoquinolines	154.0157901
Flindersine|C10679	272.0928288	-1	[M+HCOO]-	PXNMNABLQWUMCX-UHFFFAOYSA-N	C14H13NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C	Pyranoquinolines	153.5994541
2',6'-Dihydroxy-4'-methoxyacetophenone|C10680	181.0506089	-1	[M-H]-	GKSGTWUNURZTKD-UHFFFAOYSA-N	C9H10O4	CC(=O)C1=C(C=C(C=C1O)OC)O	Alkyl-phenylketones	137.6849877
2',6'-Dihydroxy-4'-methoxyacetophenone|C10680	203.0326089	-1	[M+Na-2H]-	GKSGTWUNURZTKD-UHFFFAOYSA-N	C9H10O4	CC(=O)C1=C(C=C(C=C1O)OC)O	Alkyl-phenylketones	138.5763925
2',6'-Dihydroxy-4'-methoxyacetophenone|C10680	227.0561089	-1	[M+HCOO]-	GKSGTWUNURZTKD-UHFFFAOYSA-N	C9H10O4	CC(=O)C1=C(C=C(C=C1O)OC)O	Alkyl-phenylketones	139.6314466
Furofoline I|C10681	264.0665933	-1	[M-H]-	ZFFUGPKCSIVPEI-UHFFFAOYSA-N	C16H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C4C(=C31)C=CO4)O	Acridones	163.6250482
Furofoline I|C10681	286.0485933	-1	[M+Na-2H]-	ZFFUGPKCSIVPEI-UHFFFAOYSA-N	C16H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C4C(=C31)C=CO4)O	Acridones	162.5938926
Furofoline I|C10681	310.0720933	-1	[M+HCOO]-	ZFFUGPKCSIVPEI-UHFFFAOYSA-N	C16H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C4C(=C31)C=CO4)O	Acridones	161.5878086
Matairesinol|C10682	357.1343386	-1	[M-H]-	MATGKVZWFZHCLI-LSDHHAIUSA-N	C20H22O6	COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O	Dibenzylbutyrolactone lignans	189.0112468
Matairesinol|C10682	379.1163386	-1	[M+Na-2H]-	MATGKVZWFZHCLI-LSDHHAIUSA-N	C20H22O6	COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O	Dibenzylbutyrolactone lignans	189.078178
Matairesinol|C10682	403.1398386	-1	[M+HCOO]-	MATGKVZWFZHCLI-LSDHHAIUSA-N	C20H22O6	COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O	Dibenzylbutyrolactone lignans	189.303183
Galipine|C10683	322.1448437	-1	[M-H]-	JOJJOVBSZOUHPU-UHFFFAOYSA-N	C20H21NO3	COC1=C(C=C(C=C1)CCC2=C(C3=CC=CC=C3N=C2)OC)OC	Quinolines and derivatives	183.8681327
Galipine|C10683	344.1268437	-1	[M+Na-2H]-	JOJJOVBSZOUHPU-UHFFFAOYSA-N	C20H21NO3	COC1=C(C=C(C=C1)CCC2=C(C3=CC=CC=C3N=C2)OC)OC	Quinolines and derivatives	183.7077368
Galipine|C10683	368.1503437	-1	[M+HCOO]-	JOJJOVBSZOUHPU-UHFFFAOYSA-N	C20H21NO3	COC1=C(C=C(C=C1)CCC2=C(C3=CC=CC=C3N=C2)OC)OC	Quinolines and derivatives	183.6800076
2',6'-Dimethoxy-4'-hydroxyacetophenone|C10684	195.066259	-1	[M-H]-	AZRTXUQINTVMDW-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)O)OC	Alkyl-phenylketones	141.7375003
2',6'-Dimethoxy-4'-hydroxyacetophenone|C10684	217.048259	-1	[M+Na-2H]-	AZRTXUQINTVMDW-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)O)OC	Alkyl-phenylketones	142.5081954
2',6'-Dimethoxy-4'-hydroxyacetophenone|C10684	241.071759	-1	[M+HCOO]-	AZRTXUQINTVMDW-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)O)OC	Alkyl-phenylketones	143.4358924
Glycobismine A|C10685	601.2343871	-1	[M-H]-	MFWOOIANDMHWSJ-UHFFFAOYSA-N	C37H34N2O6	CC(=CCC1=C(C(=C(C2=C1N(C3=CC=CC=C3C2=O)C)O)C4CC(OC5=CC(=C6C(=C45)NC7=CC=CC=C7C6=O)O)(C)C)O)C	Prenylated neoflavonoids	227.280304
Glycobismine A|C10685	623.2163871	-1	[M+Na-2H]-	MFWOOIANDMHWSJ-UHFFFAOYSA-N	C37H34N2O6	CC(=CCC1=C(C(=C(C2=C1N(C3=CC=CC=C3C2=O)C)O)C4CC(OC5=CC(=C6C(=C45)NC7=CC=CC=C7C6=O)O)(C)C)O)C	Prenylated neoflavonoids	228.725979
Glycobismine A|C10685	647.2398871	-1	[M+HCOO]-	MFWOOIANDMHWSJ-UHFFFAOYSA-N	C37H34N2O6	CC(=CCC1=C(C(=C(C2=C1N(C3=CC=CC=C3C2=O)C)O)C4CC(OC5=CC(=C6C(=C45)NC7=CC=CC=C7C6=O)O)(C)C)O)C	Prenylated neoflavonoids	230.4833797
Glycoperine|C10686	390.1194168	-1	[M-H]-	KJOKSAQCWDHTOL-QTOAMZBASA-N	C19H21NO8	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=C4C=COC4=N3)OC)OC)O)O)O	Phenolic glycosides	191.326455
Glycoperine|C10686	412.1014168	-1	[M+Na-2H]-	KJOKSAQCWDHTOL-QTOAMZBASA-N	C19H21NO8	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=C4C=COC4=N3)OC)OC)O)O)O	Phenolic glycosides	191.3976208
Glycoperine|C10686	436.1249168	-1	[M+HCOO]-	KJOKSAQCWDHTOL-QTOAMZBASA-N	C19H21NO8	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=C4C=COC4=N3)OC)OC)O)O)O	Phenolic glycosides	191.6205771
Glycophymoline|C10687	249.1033132	-1	[M-H]-	IYFCZALHGYMIIU-UHFFFAOYSA-N	C16H14N2O	COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3	Quinazolines	163.386941
Glycophymoline|C10687	271.0853132	-1	[M+Na-2H]-	IYFCZALHGYMIIU-UHFFFAOYSA-N	C16H14N2O	COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3	Quinazolines	162.7357813
Glycophymoline|C10687	295.1088132	-1	[M+HCOO]-	IYFCZALHGYMIIU-UHFFFAOYSA-N	C16H14N2O	COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3	Quinazolines	162.1351583
Glycosminine|C10688	235.0876631	-1	[M-H]-	ZDUVLDCZFKNYHH-UHFFFAOYSA-N	C15H12N2O	C1=CC=C(C=C1)CC2=NC(=O)C3=CC=CC=C3N2	Quinazolines	158.4260583
Glycosminine|C10688	257.0696631	-1	[M+Na-2H]-	ZDUVLDCZFKNYHH-UHFFFAOYSA-N	C15H12N2O	C1=CC=C(C=C1)CC2=NC(=O)C3=CC=CC=C3N2	Quinazolines	157.7131567
Glycosminine|C10688	281.0931631	-1	[M+HCOO]-	ZDUVLDCZFKNYHH-UHFFFAOYSA-N	C15H12N2O	C1=CC=C(C=C1)CC2=NC(=O)C3=CC=CC=C3N2	Quinazolines	157.0399791
Graveoline|C10689	278.0822434	-1	[M-H]-	COBBNRKBTCBWQP-UHFFFAOYSA-N	C17H13NO3	CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4	Hydroquinolones	168.396088
Graveoline|C10689	300.0642434	-1	[M+Na-2H]-	COBBNRKBTCBWQP-UHFFFAOYSA-N	C17H13NO3	CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4	Hydroquinolones	167.3724571
Graveoline|C10689	324.0877434	-1	[M+HCOO]-	COBBNRKBTCBWQP-UHFFFAOYSA-N	C17H13NO3	CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4	Hydroquinolones	166.3839338
Megaphone|C10690	389.1969389	-1	[M-H]-	JCRROBQLLRCCAV-SQKDIAQBSA-N	C22H30O6	C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)[C@]2(C[C@H](C=CC2=O)OC)CC=C	Fatty alcohols	198.6716355
Megaphone|C10690	411.1789389	-1	[M+Na-2H]-	JCRROBQLLRCCAV-SQKDIAQBSA-N	C22H30O6	C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)[C@]2(C[C@H](C=CC2=O)OC)CC=C	Fatty alcohols	199.603281
Megaphone|C10690	435.2024389	-1	[M+HCOO]-	JCRROBQLLRCCAV-SQKDIAQBSA-N	C22H30O6	C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)[C@]2(C[C@H](C=CC2=O)OC)CC=C	Fatty alcohols	200.7730923
Haplodimerine|C10691	485.1717868	-1	[M-H]-	ZTSCGHFGGQONGE-XHFAZCCNSA-N	C28H26N2O6	CC1([C@H]2[C@H]([C@@H]3[C@H]2OC4=NC5=C(C=CC(=C5OC)OC)C(=C34)OC)C6=C(O1)C7=CC=CC=C7NC6=O)C	Pyranoquinolines	219.7210593
Haplodimerine|C10691	507.1537868	-1	[M+Na-2H]-	ZTSCGHFGGQONGE-XHFAZCCNSA-N	C28H26N2O6	CC1([C@H]2[C@H]([C@@H]3[C@H]2OC4=NC5=C(C=CC(=C5OC)OC)C(=C34)OC)C6=C(O1)C7=CC=CC=C7NC6=O)C	Pyranoquinolines	220.4605654
Haplodimerine|C10691	531.1772868	-1	[M+HCOO]-	ZTSCGHFGGQONGE-XHFAZCCNSA-N	C28H26N2O6	CC1([C@H]2[C@H]([C@@H]3[C@H]2OC4=NC5=C(C=CC(=C5OC)OC)C(=C34)OC)C6=C(O1)C7=CC=CC=C7NC6=O)C	Pyranoquinolines	221.436851
Haplophyllidine|C10692	316.1554084	-1	[M-H]-	RNZIQNGNLJSLHV-KDOFPFPSSA-N	C18H23NO4	CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C	Furopyridines	183.1018795
Haplophyllidine|C10692	338.1374084	-1	[M+Na-2H]-	RNZIQNGNLJSLHV-KDOFPFPSSA-N	C18H23NO4	CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C	Furopyridines	183.2059639
Haplophyllidine|C10692	362.1609084	-1	[M+HCOO]-	RNZIQNGNLJSLHV-KDOFPFPSSA-N	C18H23NO4	CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C	Furopyridines	183.4594429
Filicin|C10693	667.2759772	-1	[M-H]-	FRTCWDLFHSMTNW-UHFFFAOYSA-N	C36H44O12	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O	NA	254.1869876
Filicin|C10693	689.2579772	-1	[M+Na-2H]-	FRTCWDLFHSMTNW-UHFFFAOYSA-N	C36H44O12	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O	NA	258.6838748
Filicin|C10693	713.2814772	-1	[M+HCOO]-	FRTCWDLFHSMTNW-UHFFFAOYSA-N	C36H44O12	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O	NA	263.7312666
Haplopine|C10694	244.0615079	-1	[M-H]-	WXPKAFIGBNLGNT-UHFFFAOYSA-N	C13H11NO4	COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC	NA	155.9751799
Haplopine|C10694	266.0435079	-1	[M+Na-2H]-	WXPKAFIGBNLGNT-UHFFFAOYSA-N	C13H11NO4	COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC	NA	155.4532025
Haplopine|C10694	290.0670079	-1	[M+HCOO]-	WXPKAFIGBNLGNT-UHFFFAOYSA-N	C13H11NO4	COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC	NA	154.9904924
Humulone|C10695	361.2020243	-1	[M-H]-	VMSLCPKYRPDHLN-OAQYLSRUSA-N	C21H30O5	CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O	Acyloins	194.4001213
Humulone|C10695	383.1840243	-1	[M+Na-2H]-	VMSLCPKYRPDHLN-OAQYLSRUSA-N	C21H30O5	CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O	Acyloins	195.3289573
Humulone|C10695	407.2075243	-1	[M+HCOO]-	VMSLCPKYRPDHLN-OAQYLSRUSA-N	C21H30O5	CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O	Acyloins	196.4925799
Hydroquinidine|C10696	325.1921283	-1	[M-H]-	LJOQGZACKSYWCH-NBGVHYBESA-N	C20H26N2O2	CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O	Cinchona alkaloids	187.5472597
Hydroquinidine|C10696	347.1741283	-1	[M+Na-2H]-	LJOQGZACKSYWCH-NBGVHYBESA-N	C20H26N2O2	CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O	Cinchona alkaloids	187.7560583
Hydroquinidine|C10696	371.1976283	-1	[M+HCOO]-	LJOQGZACKSYWCH-NBGVHYBESA-N	C20H26N2O2	CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O	Cinchona alkaloids	188.1333543
Isodictamnine|C10697	198.0560286	-1	[M-H]-	FUVCJKNEOUWLPI-UHFFFAOYSA-N	C12H9NO2	CN1C2=CC=CC=C2C(=O)C3=C1OC=C3	Furanoquinolines	143.5733164
Isodictamnine|C10697	220.0380286	-1	[M+Na-2H]-	FUVCJKNEOUWLPI-UHFFFAOYSA-N	C12H9NO2	CN1C2=CC=CC=C2C(=O)C3=C1OC=C3	Furanoquinolines	143.1819494
Isodictamnine|C10697	244.0615286	-1	[M+HCOO]-	FUVCJKNEOUWLPI-UHFFFAOYSA-N	C12H9NO2	CN1C2=CC=CC=C2C(=O)C3=C1OC=C3	Furanoquinolines	142.8478298
Isofebrifugine|C10698	300.1353416	-1	[M-H]-	YLYLCQRQSRDSQR-ADTLFGHVSA-N	C16H19N3O3	C1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1	Quinazolines	174.7752381
Isofebrifugine|C10698	322.1173416	-1	[M+Na-2H]-	YLYLCQRQSRDSQR-ADTLFGHVSA-N	C16H19N3O3	C1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1	Quinazolines	174.3949833
Isofebrifugine|C10698	346.1408416	-1	[M+HCOO]-	YLYLCQRQSRDSQR-ADTLFGHVSA-N	C16H19N3O3	C1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1	Quinazolines	174.1102961
Japonine|C10699	294.1135435	-1	[M-H]-	XTBMLWZKNWXUHV-UHFFFAOYSA-N	C18H17NO3	CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC	Phenylquinolines	174.0314815
Japonine|C10699	316.0955435	-1	[M+Na-2H]-	XTBMLWZKNWXUHV-UHFFFAOYSA-N	C18H17NO3	CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC	Phenylquinolines	173.4436365
Japonine|C10699	340.1190435	-1	[M+HCOO]-	XTBMLWZKNWXUHV-UHFFFAOYSA-N	C18H17NO3	CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC	Phenylquinolines	172.9374179
4'-Hydroxyacetophenone|C10700	135.0451296	-1	[M-H]-	TXFPEBPIARQUIG-UHFFFAOYSA-N	C8H8O2	CC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	126.3249583
4'-Hydroxyacetophenone|C10700	157.0271296	-1	[M+Na-2H]-	TXFPEBPIARQUIG-UHFFFAOYSA-N	C8H8O2	CC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	127.962399
4'-Hydroxyacetophenone|C10700	181.0506296	-1	[M+HCOO]-	TXFPEBPIARQUIG-UHFFFAOYSA-N	C8H8O2	CC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	129.8169092
Kokusaginine|C10701	258.077158	-1	[M-H]-	JBRXRVFXQIKPEA-UHFFFAOYSA-N	C14H13NO4	COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	162.0166206
Kokusaginine|C10701	280.059158	-1	[M+Na-2H]-	JBRXRVFXQIKPEA-UHFFFAOYSA-N	C14H13NO4	COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	161.5587302
Kokusaginine|C10701	304.082658	-1	[M+HCOO]-	JBRXRVFXQIKPEA-UHFFFAOYSA-N	C14H13NO4	COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	161.1722426
4'-Hydroxy-3'-prenylacetophenone|C10702	203.1077299	-1	[M-H]-	QJAPFSSVKIZTMR-UHFFFAOYSA-N	C13H16O2	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C	Alkyl-phenylketones	148.0401115
4'-Hydroxy-3'-prenylacetophenone|C10702	225.0897299	-1	[M+Na-2H]-	QJAPFSSVKIZTMR-UHFFFAOYSA-N	C13H16O2	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C	Alkyl-phenylketones	148.5274061
4'-Hydroxy-3'-prenylacetophenone|C10702	249.1132299	-1	[M+HCOO]-	QJAPFSSVKIZTMR-UHFFFAOYSA-N	C13H16O2	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C	Alkyl-phenylketones	149.1619313
Leiokinine A|C10703	230.1186289	-1	[M-H]-	GEGKYZYCKNLWLI-UHFFFAOYSA-N	C14H17NO2	CCCC1=C(C(=O)C2=CC=CC=C2N1C)OC	Hydroquinolones	158.6849305
Leiokinine A|C10703	252.1006289	-1	[M+Na-2H]-	GEGKYZYCKNLWLI-UHFFFAOYSA-N	C14H17NO2	CCCC1=C(C(=O)C2=CC=CC=C2N1C)OC	Hydroquinolones	158.8056361
Leiokinine A|C10703	276.1241289	-1	[M+HCOO]-	GEGKYZYCKNLWLI-UHFFFAOYSA-N	C14H17NO2	CCCC1=C(C(=O)C2=CC=CC=C2N1C)OC	Hydroquinolones	159.0514427
alpha-Kosin|C10704	459.2024182	-1	[M-H]-	KPKGKOASFCAMGD-UHFFFAOYSA-N	C25H32O8	CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O	Diphenylmethanes	218.4288056
alpha-Kosin|C10704	481.1844182	-1	[M+Na-2H]-	KPKGKOASFCAMGD-UHFFFAOYSA-N	C25H32O8	CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O	Diphenylmethanes	219.5909738
alpha-Kosin|C10704	505.2079182	-1	[M+HCOO]-	KPKGKOASFCAMGD-UHFFFAOYSA-N	C25H32O8	CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O	Diphenylmethanes	221.0249667
Lemobiline|C10705	242.1186289	-1	[M-H]-	BXTFNWWMVUHWQA-UHFFFAOYSA-N	C15H17NO2	CC1C2=C(N(C3=CC=CC=C3C2=O)C)OC1(C)C	Dihydrofuranoquinolines	162.9314677
Lemobiline|C10705	264.1006289	-1	[M+Na-2H]-	BXTFNWWMVUHWQA-UHFFFAOYSA-N	C15H17NO2	CC1C2=C(N(C3=CC=CC=C3C2=O)C)OC1(C)C	Dihydrofuranoquinolines	162.6356956
Lemobiline|C10705	288.1241289	-1	[M+HCOO]-	BXTFNWWMVUHWQA-UHFFFAOYSA-N	C15H17NO2	CC1C2=C(N(C3=CC=CC=C3C2=O)C)OC1(C)C	Dihydrofuranoquinolines	162.4271829
Lupulone|C10706	413.26971	-1	[M-H]-	LSDULPZJLTZEFD-UHFFFAOYSA-N	C26H38O4	CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O	Vinylogous acids	214.3941335
Lupulone|C10706	435.25171	-1	[M+Na-2H]-	LSDULPZJLTZEFD-UHFFFAOYSA-N	C26H38O4	CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O	Vinylogous acids	215.5235571
Lupulone|C10706	459.27521	-1	[M+HCOO]-	LSDULPZJLTZEFD-UHFFFAOYSA-N	C26H38O4	CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O	Vinylogous acids	216.9163619
Neoisostegane|C10707	413.1605534	-1	[M-H]-	UAFHDDGMOVOBAW-DZGCQCFKSA-N	C23H26O7	COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC	Lignan lactones	203.6884897
Neoisostegane|C10707	435.1425534	-1	[M+Na-2H]-	UAFHDDGMOVOBAW-DZGCQCFKSA-N	C23H26O7	COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC	Lignan lactones	203.9184093
Neoisostegane|C10707	459.1660534	-1	[M+HCOO]-	UAFHDDGMOVOBAW-DZGCQCFKSA-N	C23H26O7	COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC	Lignan lactones	204.3194853
Mallotophenone|C10708	403.1398179	-1	[M-H]-	JXSPGOIAWPYMGS-UHFFFAOYSA-N	C21H24O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C(C(=C2OC)C)O)C(=O)C)O)OC	Diphenylmethanes	200.8639546
Mallotophenone|C10708	425.1218179	-1	[M+Na-2H]-	JXSPGOIAWPYMGS-UHFFFAOYSA-N	C21H24O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C(C(=C2OC)C)O)C(=O)C)O)OC	Diphenylmethanes	201.3560815
Mallotophenone|C10708	449.1453179	-1	[M+HCOO]-	JXSPGOIAWPYMGS-UHFFFAOYSA-N	C21H24O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C(C(=C2OC)C)O)C(=O)C)O)OC	Diphenylmethanes	202.045553
Multifidol|C10709	209.081909	-1	[M-H]-	ASABIRFQGVWRDC-UHFFFAOYSA-N	C11H14O4	CCC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	147.9130097
Multifidol|C10709	231.063909	-1	[M+Na-2H]-	ASABIRFQGVWRDC-UHFFFAOYSA-N	C11H14O4	CCC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	148.5137074
Multifidol|C10709	255.087409	-1	[M+HCOO]-	ASABIRFQGVWRDC-UHFFFAOYSA-N	C11H14O4	CCC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	149.2684006
Lunacridine|C10710	304.1554084	-1	[M-H]-	VRMGQDHQTYUISY-CYBMUJFWSA-N	C17H23NO4	CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O	Hydroquinolones	178.9390187
Lunacridine|C10710	326.1374084	-1	[M+Na-2H]-	VRMGQDHQTYUISY-CYBMUJFWSA-N	C17H23NO4	CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O	Hydroquinolones	179.2265229
Lunacridine|C10710	350.1609084	-1	[M+HCOO]-	VRMGQDHQTYUISY-CYBMUJFWSA-N	C17H23NO4	CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O	Hydroquinolones	179.6762526
Lunacrine|C10711	272.1291936	-1	[M-H]-	FMEKJMQGMONLTQ-CYBMUJFWSA-N	C16H19NO3	CC(C)[C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C	Dihydrofuranoquinolines	171.5146161
Lunacrine|C10711	294.1111936	-1	[M+Na-2H]-	FMEKJMQGMONLTQ-CYBMUJFWSA-N	C16H19NO3	CC(C)[C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C	Dihydrofuranoquinolines	171.300578
Lunacrine|C10711	318.1346936	-1	[M+HCOO]-	FMEKJMQGMONLTQ-CYBMUJFWSA-N	C16H19NO3	CC(C)[C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C	Dihydrofuranoquinolines	171.1939846
Paeonol|C10712	165.0556943	-1	[M-H]-	UILPJVPSNHJFIK-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=C(C=C(C=C1)OC)O	Alkyl-phenylketones	134.8411247
Paeonol|C10712	187.0376943	-1	[M+Na-2H]-	UILPJVPSNHJFIK-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=C(C=C(C=C1)OC)O	Alkyl-phenylketones	135.9611274
Paeonol|C10712	211.0611943	-1	[M+HCOO]-	UILPJVPSNHJFIK-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=C(C=C(C=C1)OC)O	Alkyl-phenylketones	137.261936
Lunamarine|C10713	308.0928081	-1	[M-H]-	GOMVNCXQVLUIGA-UHFFFAOYSA-N	C18H15NO4	CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4	Hydroquinolones	176.4724936
Lunamarine|C10713	330.0748081	-1	[M+Na-2H]-	GOMVNCXQVLUIGA-UHFFFAOYSA-N	C18H15NO4	CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4	Hydroquinolones	175.6315425
Lunamarine|C10713	354.0983081	-1	[M+HCOO]-	GOMVNCXQVLUIGA-UHFFFAOYSA-N	C18H15NO4	CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4	Hydroquinolones	174.8510215
Maculine|C10714	242.0458578	-1	[M-H]-	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	C13H9NO4	COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4	Furanoquinolines	156.4618142
Maculine|C10714	264.0278578	-1	[M+Na-2H]-	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	C13H9NO4	COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4	Furanoquinolines	155.6004374
Maculine|C10714	288.0513578	-1	[M+HCOO]-	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	C13H9NO4	COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4	Furanoquinolines	154.767498
Paeonolide|C10715	459.1507766	-1	[M-H]-	IDZZECHGWAZTIB-NYBIBFQCSA-N	C20H28O12	CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O	Phenolic glycosides	200.4836459
Paeonolide|C10715	481.1327766	-1	[M+Na-2H]-	IDZZECHGWAZTIB-NYBIBFQCSA-N	C20H28O12	CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O	Phenolic glycosides	201.2723649
Paeonolide|C10715	505.1562766	-1	[M+HCOO]-	IDZZECHGWAZTIB-NYBIBFQCSA-N	C20H28O12	CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O	Phenolic glycosides	202.2828715
Maculosidine|C10716	258.077158	-1	[M-H]-	SHAVHFJCSQWTFF-UHFFFAOYSA-N	C14H13NO4	COC1=CC(=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	162.0166206
Maculosidine|C10716	280.059158	-1	[M+Na-2H]-	SHAVHFJCSQWTFF-UHFFFAOYSA-N	C14H13NO4	COC1=CC(=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	161.5587302
Maculosidine|C10716	304.082658	-1	[M+HCOO]-	SHAVHFJCSQWTFF-UHFFFAOYSA-N	C14H13NO4	COC1=CC(=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	161.1722426
Paeonoside|C10717	327.1085178	-1	[M-H]-	AVIUTYMRHHBXPB-UXXRCYHCSA-N	C15H20O8	CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	174.3505437
Paeonoside|C10717	349.0905178	-1	[M+Na-2H]-	AVIUTYMRHHBXPB-UXXRCYHCSA-N	C15H20O8	CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	174.4513527
Paeonoside|C10717	373.1140178	-1	[M+HCOO]-	AVIUTYMRHHBXPB-UXXRCYHCSA-N	C15H20O8	CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	174.6879754
Maculosine|C10718	330.0982874	-1	[M-H]-	WRQKGGQCQJIVGY-UHFFFAOYSA-N	C17H17NO6	CC(C)(C(COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O	Furanoquinolines	179.7769153
Maculosine|C10718	352.0802874	-1	[M+Na-2H]-	WRQKGGQCQJIVGY-UHFFFAOYSA-N	C17H17NO6	CC(C)(C(COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O	Furanoquinolines	179.3044699
Maculosine|C10718	376.1037874	-1	[M+HCOO]-	WRQKGGQCQJIVGY-UHFFFAOYSA-N	C17H17NO6	CC(C)(C(COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O	Furanoquinolines	178.9220004
Nordihydroguaiaretic acid|C10719	301.1445094	-1	[M-H]-	HCZKYJDFEPMADG-UHFFFAOYSA-N	C18H22O4	CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O	Dibenzylbutane lignans	176.6709946
Nordihydroguaiaretic acid|C10719	323.1265094	-1	[M+Na-2H]-	HCZKYJDFEPMADG-UHFFFAOYSA-N	C18H22O4	CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O	Dibenzylbutane lignans	176.7451604
Nordihydroguaiaretic acid|C10719	347.1500094	-1	[M+HCOO]-	HCZKYJDFEPMADG-UHFFFAOYSA-N	C18H22O4	CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O	Dibenzylbutane lignans	176.9685255
Picein|C10720	297.0979531	-1	[M-H]-	GOZCEKPKECLKNO-RKQHYHRCSA-N	C14H18O7	CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	167.9657331
Picein|C10720	319.0799531	-1	[M+Na-2H]-	GOZCEKPKECLKNO-RKQHYHRCSA-N	C14H18O7	CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	167.9858735
Picein|C10720	343.1034531	-1	[M+HCOO]-	GOZCEKPKECLKNO-RKQHYHRCSA-N	C14H18O7	CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Phenolic glycosides	168.1287335
Rottlerin|C10721	515.1711181	-1	[M-H]-	DEZFNHCVIZBHBI-ZHACJKMWSA-N	C30H28O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)/C=C/C4=CC=CC=C4)OC(C=C3)(C)C)O)O	Linear diarylheptanoids	223.0615309
Rottlerin|C10721	537.1531181	-1	[M+Na-2H]-	DEZFNHCVIZBHBI-ZHACJKMWSA-N	C30H28O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)/C=C/C4=CC=CC=C4)OC(C=C3)(C)C)O)O	Linear diarylheptanoids	224.2474959
Rottlerin|C10721	561.1766181	-1	[M+HCOO]-	DEZFNHCVIZBHBI-ZHACJKMWSA-N	C30H28O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)/C=C/C4=CC=CC=C4)OC(C=C3)(C)C)O)O	Linear diarylheptanoids	225.7157469
Melicopicine|C10722	328.1190229	-1	[M-H]-	URPVDDXMEZAEJY-UHFFFAOYSA-N	C18H19NO5	CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3OC)OC)OC)OC	Acridones	183.1435919
Melicopicine|C10722	350.1010229	-1	[M+Na-2H]-	URPVDDXMEZAEJY-UHFFFAOYSA-N	C18H19NO5	CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3OC)OC)OC)OC	Acridones	182.825695
Melicopicine|C10722	374.1245229	-1	[M+HCOO]-	URPVDDXMEZAEJY-UHFFFAOYSA-N	C18H19NO5	CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3OC)OC)OC)OC	Acridones	182.6141473
Tricyclodehydroisohumulone|C10723	359.1863742	-1	[M-H]-	PWIQQNKUKZZJRP-QZHPCCELSA-N	C21H28O5	CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O	NA	193.6259268
Tricyclodehydroisohumulone|C10723	381.1683742	-1	[M+Na-2H]-	PWIQQNKUKZZJRP-QZHPCCELSA-N	C21H28O5	CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O	NA	194.2096092
Tricyclodehydroisohumulone|C10723	405.1918742	-1	[M+HCOO]-	PWIQQNKUKZZJRP-QZHPCCELSA-N	C21H28O5	CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O	NA	194.9964505
Melicopine|C10724	312.0877227	-1	[M-H]-	PEWWLIQAXYMMAN-UHFFFAOYSA-N	C17H15NO5	CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C(=C3OC)OC)OCO4	Acridones	177.0714813
Melicopine|C10724	334.0697227	-1	[M+Na-2H]-	PEWWLIQAXYMMAN-UHFFFAOYSA-N	C17H15NO5	CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C(=C3OC)OC)OCO4	Acridones	176.320416
Melicopine|C10724	358.0932227	-1	[M+HCOO]-	PEWWLIQAXYMMAN-UHFFFAOYSA-N	C17H15NO5	CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C(=C3OC)OC)OCO4	Acridones	175.6313926
Nortrachelogenin|C10725	373.1292532	-1	[M-H]-	ZITBJWXLODLDRH-XOBRGWDASA-N	C20H22O7	COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O	Dibenzylbutyrolactone lignans	191.3171436
Nortrachelogenin|C10725	395.1112532	-1	[M+Na-2H]-	ZITBJWXLODLDRH-XOBRGWDASA-N	C20H22O7	COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O	Dibenzylbutyrolactone lignans	191.5467246
Nortrachelogenin|C10725	419.1347532	-1	[M+HCOO]-	ZITBJWXLODLDRH-XOBRGWDASA-N	C20H22O7	COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O	Dibenzylbutyrolactone lignans	191.9508042
Xanthoxylin|C10726	195.066259	-1	[M-H]-	FBUBVLUPUDBFME-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)OC)O	Alkyl-phenylketones	142.6540745
Xanthoxylin|C10726	217.048259	-1	[M+Na-2H]-	FBUBVLUPUDBFME-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)OC)O	Alkyl-phenylketones	143.4299701
Xanthoxylin|C10726	241.071759	-1	[M+HCOO]-	FBUBVLUPUDBFME-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)OC)O	Alkyl-phenylketones	144.3646738
Melochinone|C10727	330.1499291	-1	[M-H]-	DNBWHNVLJOVDJI-UHFFFAOYSA-N	C22H21NO2	CC1=C(C(=O)C2=C(N1)C=CC3=C2CCCC=C3C4=CC=CC=C4)OC	Hydroquinolones	187.5743052
Melochinone|C10727	352.1319291	-1	[M+Na-2H]-	DNBWHNVLJOVDJI-UHFFFAOYSA-N	C22H21NO2	CC1=C(C(=O)C2=C(N1)C=CC3=C2CCCC=C3C4=CC=CC=C4)OC	Hydroquinolones	187.0023259
Melochinone|C10727	376.1554291	-1	[M+HCOO]-	DNBWHNVLJOVDJI-UHFFFAOYSA-N	C22H21NO2	CC1=C(C(=O)C2=C(N1)C=CC3=C2CCCC=C3C4=CC=CC=C4)OC	Hydroquinolones	186.5259224
Otobain|C10728	323.1288593	-1	[M-H]-	HTUIKPYRGODLDO-VNBZBWLYSA-N	C20H20O4	C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5	Aryltetralin lignans	184.4199968
Otobain|C10728	345.1108593	-1	[M+Na-2H]-	HTUIKPYRGODLDO-VNBZBWLYSA-N	C20H20O4	C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5	Aryltetralin lignans	183.6545383
Otobain|C10728	369.1343593	-1	[M+HCOO]-	HTUIKPYRGODLDO-VNBZBWLYSA-N	C20H20O4	C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5	Aryltetralin lignans	182.9559293
alpha-Peltatin|C10729	399.1085178	-1	[M-H]-	JGGWNGRBXJWAOC-HKJPBSJPSA-N	C21H20O8	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O	Lignan lactones	195.4062575
alpha-Peltatin|C10729	421.0905178	-1	[M+Na-2H]-	JGGWNGRBXJWAOC-HKJPBSJPSA-N	C21H20O8	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O	Lignan lactones	195.1242762
alpha-Peltatin|C10729	445.1140178	-1	[M+HCOO]-	JGGWNGRBXJWAOC-HKJPBSJPSA-N	C21H20O8	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O	Lignan lactones	194.9642368
beta-Peltatin A methyl ether|C10730	427.1398179	-1	[M-H]-	BFKORKXLSJUYSS-RQUSPXKASA-N	C23H24O8	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)OC)COC3=O	Lignan lactones	204.6674452
beta-Peltatin A methyl ether|C10730	449.1218179	-1	[M+Na-2H]-	BFKORKXLSJUYSS-RQUSPXKASA-N	C23H24O8	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)OC)COC3=O	Lignan lactones	204.8030953
beta-Peltatin A methyl ether|C10730	473.1453179	-1	[M+HCOO]-	BFKORKXLSJUYSS-RQUSPXKASA-N	C23H24O8	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)OC)COC3=O	Lignan lactones	205.1040907
N-Methylflindersine|C10731	240.1029788	-1	[M-H]-	RJZFGBNKPOVCHQ-UHFFFAOYSA-N	C15H15NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C	Pyranoquinolines	160.0269489
N-Methylflindersine|C10731	262.0849788	-1	[M+Na-2H]-	RJZFGBNKPOVCHQ-UHFFFAOYSA-N	C15H15NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C	Pyranoquinolines	159.5598071
N-Methylflindersine|C10731	286.1084788	-1	[M+HCOO]-	RJZFGBNKPOVCHQ-UHFFFAOYSA-N	C15H15NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C	Pyranoquinolines	159.1646137
O-Methylptelefolonium|C10732	315.1475834	-1	[M-H]-	GZDGTOJAUNXBGU-UHFFFAOYSA-N	C18H22NO4	CC(=C)C1CC2=C(C3=CC(=CC(=C3[N+](=C2O1)C)OC)OC)OC	Dihydrofuranoquinolines	183.7594952
O-Methylptelefolonium|C10732	337.1295834	-1	[M+Na-2H]-	GZDGTOJAUNXBGU-UHFFFAOYSA-N	C18H22NO4	CC(=C)C1CC2=C(C3=CC(=CC(=C3[N+](=C2O1)C)OC)OC)OC	Dihydrofuranoquinolines	183.8888817
O-Methylptelefolonium|C10732	361.1530834	-1	[M+HCOO]-	GZDGTOJAUNXBGU-UHFFFAOYSA-N	C18H22NO4	CC(=C)C1CC2=C(C3=CC(=CC(=C3[N+](=C2O1)C)OC)OC)OC	Dihydrofuranoquinolines	184.1685875
Peganine|C10733	187.0876631	-1	[M-H]-	YIICVSCAKJMMDJ-SNVBAGLBSA-N	C11H12N2O	C1CN2CC3=CC=CC=C3N=C2[C@@H]1O	Quinazolines	144.773032
Peganine|C10733	209.0696631	-1	[M+Na-2H]-	YIICVSCAKJMMDJ-SNVBAGLBSA-N	C11H12N2O	C1CN2CC3=CC=CC=C3N=C2[C@@H]1O	Quinazolines	144.8346415
Peganine|C10733	233.0931631	-1	[M+HCOO]-	YIICVSCAKJMMDJ-SNVBAGLBSA-N	C11H12N2O	C1CN2CC3=CC=CC=C3N=C2[C@@H]1O	Quinazolines	144.988519
Pteleatine|C10734	289.1319333	-1	[M-H]-	LLOFHMBKWRXUBL-GFCCVEGCSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	175.8028623
Pteleatine|C10734	311.1139333	-1	[M+Na-2H]-	LLOFHMBKWRXUBL-GFCCVEGCSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	175.7969286
Pteleatine|C10734	335.1374333	-1	[M+HCOO]-	LLOFHMBKWRXUBL-GFCCVEGCSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	175.9201208
Ribalinium|C10735	289.1319333	-1	[M-H]-	RUZDYQSFFIVRRP-CYBMUJFWSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	175.8248985
Ribalinium|C10735	311.1139333	-1	[M+Na-2H]-	RUZDYQSFFIVRRP-CYBMUJFWSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	175.8467515
Ribalinium|C10735	335.1374333	-1	[M+HCOO]-	RUZDYQSFFIVRRP-CYBMUJFWSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	176.0015425
Robustine|C10736	214.0509432	-1	[M-H]-	VGVNNMLKTSWBAR-UHFFFAOYSA-N	C12H9NO3	COC1=C2C=COC2=NC3=C1C=CC=C3O	Furanoquinolines	146.6600499
Robustine|C10736	236.0329432	-1	[M+Na-2H]-	VGVNNMLKTSWBAR-UHFFFAOYSA-N	C12H9NO3	COC1=C2C=COC2=NC3=C1C=CC=C3O	Furanoquinolines	146.1907304
Robustine|C10736	260.0564432	-1	[M+HCOO]-	VGVNNMLKTSWBAR-UHFFFAOYSA-N	C12H9NO3	COC1=C2C=COC2=NC3=C1C=CC=C3O	Furanoquinolines	145.7752811
Phrymarolin I|C10737	487.1245618	-1	[M-H]-	ZGBQEJGNORPNKC-PDLWQGAHSA-N	C24H24O11	CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6	Benzodioxoles	210.1530729
Phrymarolin I|C10737	509.1065618	-1	[M+Na-2H]-	ZGBQEJGNORPNKC-PDLWQGAHSA-N	C24H24O11	CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6	Benzodioxoles	210.6812103
Phrymarolin I|C10737	533.1300618	-1	[M+HCOO]-	ZGBQEJGNORPNKC-PDLWQGAHSA-N	C24H24O11	CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6	Benzodioxoles	211.4126454
Rutacridone|C10738	306.1135435	-1	[M-H]-	FHAGACMCMQYSNX-UHFFFAOYSA-N	C19H17NO3	CC(=C)C1CC2=C3C(=C(C=C2O1)O)C(=O)C4=CC=CC=C4N3C	Acridones	178.4775284
Rutacridone|C10738	328.0955435	-1	[M+Na-2H]-	FHAGACMCMQYSNX-UHFFFAOYSA-N	C19H17NO3	CC(=C)C1CC2=C3C(=C(C=C2O1)O)C(=O)C4=CC=CC=C4N3C	Acridones	177.7347941
Rutacridone|C10738	352.1190435	-1	[M+HCOO]-	FHAGACMCMQYSNX-UHFFFAOYSA-N	C19H17NO3	CC(=C)C1CC2=C3C(=C(C=C2O1)O)C(=O)C4=CC=CC=C4N3C	Acridones	177.063676
Rutacridone epoxide|C10739	322.1084582	-1	[M-H]-	YXQGLAPCZDYVLL-UHFFFAOYSA-N	C19H17NO4	CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C	Acridones	184.0056439
Rutacridone epoxide|C10739	344.0904582	-1	[M+Na-2H]-	YXQGLAPCZDYVLL-UHFFFAOYSA-N	C19H17NO4	CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C	Acridones	183.3522049
Rutacridone epoxide|C10739	368.1139582	-1	[M+HCOO]-	YXQGLAPCZDYVLL-UHFFFAOYSA-N	C19H17NO4	CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C	Acridones	182.7814036
Skimmianine|C10740	258.077158	-1	[M-H]-	SLSIBLKBHNKZTB-UHFFFAOYSA-N	C14H13NO4	COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	162.0244965
Skimmianine|C10740	280.059158	-1	[M+Na-2H]-	SLSIBLKBHNKZTB-UHFFFAOYSA-N	C14H13NO4	COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	161.5659625
Skimmianine|C10740	304.082658	-1	[M+HCOO]-	SLSIBLKBHNKZTB-UHFFFAOYSA-N	C14H13NO4	COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	161.1787744
Swietenidin B|C10741	204.0665933	-1	[M-H]-	SZUBEJQEEOURQH-UHFFFAOYSA-N	C11H11NO3	COC1=C(C(=O)NC2=CC=CC=C21)OC	Hydroquinolones	144.8931093
Swietenidin B|C10741	226.0485933	-1	[M+Na-2H]-	SZUBEJQEEOURQH-UHFFFAOYSA-N	C11H11NO3	COC1=C(C(=O)NC2=CC=CC=C21)OC	Hydroquinolones	144.9714813
Swietenidin B|C10741	250.0720933	-1	[M+HCOO]-	SZUBEJQEEOURQH-UHFFFAOYSA-N	C11H11NO3	COC1=C(C(=O)NC2=CC=CC=C21)OC	Hydroquinolones	145.1503174
Tryptanthrine|C10742	247.0512776	-1	[M-H]-	VQQVWGVXDIPORV-UHFFFAOYSA-N	C15H8N2O2	C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2	Indoloquinazolines	157.9354437
Tryptanthrine|C10742	269.0332776	-1	[M+Na-2H]-	VQQVWGVXDIPORV-UHFFFAOYSA-N	C15H8N2O2	C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2	Indoloquinazolines	156.7445576
Tryptanthrine|C10742	293.0567776	-1	[M+HCOO]-	VQQVWGVXDIPORV-UHFFFAOYSA-N	C15H8N2O2	C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2	Indoloquinazolines	155.5483749
Vasicinol|C10743	203.0825777	-1	[M-H]-	WEFMOGRHGUPGMA-JTQLQIEISA-N	C11H12N2O2	C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O	Quinazolines	148.2349924
Vasicinol|C10743	225.0645777	-1	[M+Na-2H]-	WEFMOGRHGUPGMA-JTQLQIEISA-N	C11H12N2O2	C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O	Quinazolines	148.1636192
Vasicinol|C10743	249.0880777	-1	[M+HCOO]-	WEFMOGRHGUPGMA-JTQLQIEISA-N	C11H12N2O2	C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O	Quinazolines	148.1771491
Vasicinone|C10744	201.0669276	-1	[M-H]-	SDIVYZXRQHWCKF-VIFPVBQESA-N	C11H10N2O2	C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O	Quinazolines	146.0748767
Vasicinone|C10744	223.0489276	-1	[M+Na-2H]-	SDIVYZXRQHWCKF-VIFPVBQESA-N	C11H10N2O2	C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O	Quinazolines	145.9007467
Vasicinone|C10744	247.0724276	-1	[M+HCOO]-	SDIVYZXRQHWCKF-VIFPVBQESA-N	C11H10N2O2	C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O	Quinazolines	145.7990579
Veprisinium|C10745	333.1581481	-1	[M-H]-	JMTFDAITMMIATI-ZDUSSCGKSA-N	C18H24NO5	CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O	Hydroquinolones	187.3797559
Veprisinium|C10745	355.1401481	-1	[M+Na-2H]-	JMTFDAITMMIATI-ZDUSSCGKSA-N	C18H24NO5	CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O	Hydroquinolones	187.7366883
Veprisinium|C10745	379.1636481	-1	[M+HCOO]-	JMTFDAITMMIATI-ZDUSSCGKSA-N	C18H24NO5	CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O	Hydroquinolones	188.2682597
Phyllanthin|C10746	417.2282391	-1	[M-H]-	KFLQGJQSLUYUBF-WOJBJXKFSA-N	C24H34O6	COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC	Dibenzylbutane lignans	207.9875034
Phyllanthin|C10746	439.2102391	-1	[M+Na-2H]-	KFLQGJQSLUYUBF-WOJBJXKFSA-N	C24H34O6	COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC	Dibenzylbutane lignans	209.3627019
Phyllanthin|C10746	463.2337391	-1	[M+HCOO]-	KFLQGJQSLUYUBF-WOJBJXKFSA-N	C24H34O6	COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC	Dibenzylbutane lignans	211.0270652
Albine|C10747	231.1502634	-1	[M-H]-	QJVOZXGJOGJKPT-FMKGYKFTSA-N	C14H20N2O	C=CC[C@@H]1[C@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3	Tetrahydropyridines	162.1101019
Albine|C10747	253.1322634	-1	[M+Na-2H]-	QJVOZXGJOGJKPT-FMKGYKFTSA-N	C14H20N2O	C=CC[C@@H]1[C@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3	Tetrahydropyridines	162.1077758
Albine|C10747	277.1557634	-1	[M+HCOO]-	QJVOZXGJOGJKPT-FMKGYKFTSA-N	C14H20N2O	C=CC[C@@H]1[C@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3	Tetrahydropyridines	162.2219877
Aloperine|C10748	231.186649	-1	[M-H]-	SKOLRLSBMUGVOY-BYNSBNAKSA-N	C15H24N2	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4	Aloperine and related alkaloids	168.181413
Aloperine|C10748	253.168649	-1	[M+Na-2H]-	SKOLRLSBMUGVOY-BYNSBNAKSA-N	C15H24N2	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4	Aloperine and related alkaloids	168.0140183
Aloperine|C10748	277.192149	-1	[M+HCOO]-	SKOLRLSBMUGVOY-BYNSBNAKSA-N	C15H24N2	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4	Aloperine and related alkaloids	167.9540211
Ammothamnine|C10749	263.1764782	-1	[M-H]-	XVPBINOPNYFXID-LHDUFFHYSA-N	C15H24N2O2	C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-]	Matrine alkaloids	175.0946606
Ammothamnine|C10749	285.1584782	-1	[M+Na-2H]-	XVPBINOPNYFXID-LHDUFFHYSA-N	C15H24N2O2	C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-]	Matrine alkaloids	175.2942993
Ammothamnine|C10749	309.1819782	-1	[M+HCOO]-	XVPBINOPNYFXID-LHDUFFHYSA-N	C15H24N2O2	C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-]	Matrine alkaloids	175.6046708
Anagyrine|C10750	243.1502634	-1	[M-H]-	FQEQMASDZFXSJI-YNEHKIRRSA-N	C15H20N2O	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	170.0326983
Anagyrine|C10750	265.1322634	-1	[M+Na-2H]-	FQEQMASDZFXSJI-YNEHKIRRSA-N	C15H20N2O	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	169.7879743
Anagyrine|C10750	289.1557634	-1	[M+HCOO]-	FQEQMASDZFXSJI-YNEHKIRRSA-N	C15H20N2O	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	169.6477561
Angustifoline|C10751	233.1659135	-1	[M-H]-	VTIPIBIDDZPDAV-MROQNXINSA-N	C14H22N2O	C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2	Quinolizidinones	165.3721019
Angustifoline|C10751	255.1479135	-1	[M+Na-2H]-	VTIPIBIDDZPDAV-MROQNXINSA-N	C14H22N2O	C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2	Quinolizidinones	165.4600296
Angustifoline|C10751	279.1714135	-1	[M+HCOO]-	VTIPIBIDDZPDAV-MROQNXINSA-N	C14H22N2O	C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2	Quinolizidinones	165.6801218
Aphylline|C10752	247.1815636	-1	[M-H]-	YQMWQSMYVPLYDI-SYQHCUMBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4	Sparteine, lupanine, and related alkaloids	172.3562417
Aphylline|C10752	269.1635636	-1	[M+Na-2H]-	YQMWQSMYVPLYDI-SYQHCUMBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4	Sparteine, lupanine, and related alkaloids	172.0765285
Aphylline|C10752	293.1870636	-1	[M+HCOO]-	YQMWQSMYVPLYDI-SYQHCUMBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4	Sparteine, lupanine, and related alkaloids	171.9011648
Argentine|C10753	405.1931909	-1	[M-H]-	AILDTIZEPVHXBF-XSLAGTTESA-N	C23H26N4O3	C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5	Cytisine and derivatives	196.3396552
Argentine|C10753	427.1751909	-1	[M+Na-2H]-	AILDTIZEPVHXBF-XSLAGTTESA-N	C23H26N4O3	C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5	Cytisine and derivatives	196.4859912
Argentine|C10753	451.1986909	-1	[M+HCOO]-	AILDTIZEPVHXBF-XSLAGTTESA-N	C23H26N4O3	C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5	Cytisine and derivatives	196.8005342
Argyrolobine|C10754	261.1608281	-1	[M-H]-	JHXYFYGGFKMUPN-SOUXNPJUSA-N	C15H22N2O2	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4C3=CCCC4O	Sparteine, lupanine, and related alkaloids	173.2327044
Argyrolobine|C10754	283.1428281	-1	[M+Na-2H]-	JHXYFYGGFKMUPN-SOUXNPJUSA-N	C15H22N2O2	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4C3=CCCC4O	Sparteine, lupanine, and related alkaloids	172.9178354
Argyrolobine|C10754	307.1663281	-1	[M+HCOO]-	JHXYFYGGFKMUPN-SOUXNPJUSA-N	C15H22N2O2	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4C3=CCCC4O	Sparteine, lupanine, and related alkaloids	172.7056276
Baptifoline|C10755	259.145178	-1	[M-H]-	AOOCSKCGZYCEJX-KZVDOYCCSA-N	C15H20N2O2	C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	171.9211658
Baptifoline|C10755	281.127178	-1	[M+Na-2H]-	AOOCSKCGZYCEJX-KZVDOYCCSA-N	C15H20N2O2	C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	171.6749603
Baptifoline|C10755	305.150678	-1	[M+HCOO]-	AOOCSKCGZYCEJX-KZVDOYCCSA-N	C15H20N2O2	C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	171.5375282
Cadiamine|C10756	281.1870429	-1	[M-H]-	XFWSJSOEWSRENH-UHFFFAOYSA-N	C15H26N2O3	C1CC(NC(=O)C1)C2CC(C3CC(CCN3C2)O)CO	Lupinine-type alkaloids	175.7189303
Cadiamine|C10756	303.1690429	-1	[M+Na-2H]-	XFWSJSOEWSRENH-UHFFFAOYSA-N	C15H26N2O3	C1CC(NC(=O)C1)C2CC(C3CC(CCN3C2)O)CO	Lupinine-type alkaloids	175.667932
Cadiamine|C10756	327.1925429	-1	[M+HCOO]-	XFWSJSOEWSRENH-UHFFFAOYSA-N	C15H26N2O3	C1CC(NC(=O)C1)C2CC(C3CC(CCN3C2)O)CO	Lupinine-type alkaloids	175.7515122
Calpurnine|C10757	356.1979419	-1	[M-H]-	YFRYJFMFQOBOSY-WBOSRHFRSA-N	C20H27N3O3	C1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5	Sparteine, lupanine, and related alkaloids	193.7093292
Calpurnine|C10757	378.1799419	-1	[M+Na-2H]-	YFRYJFMFQOBOSY-WBOSRHFRSA-N	C20H27N3O3	C1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5	Sparteine, lupanine, and related alkaloids	193.8594482
Calpurnine|C10757	402.2034419	-1	[M+HCOO]-	YFRYJFMFQOBOSY-WBOSRHFRSA-N	C20H27N3O3	C1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5	Sparteine, lupanine, and related alkaloids	194.1801833
Camoensine|C10758	229.1346133	-1	[M-H]-	BQLVLWNCTINETI-GRYCIOLGSA-N	C14H18N2O	C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3	Indolizidines	164.4173141
Camoensine|C10758	251.1166133	-1	[M+Na-2H]-	BQLVLWNCTINETI-GRYCIOLGSA-N	C14H18N2O	C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3	Indolizidines	164.0988272
Camoensine|C10758	275.1401133	-1	[M+HCOO]-	BQLVLWNCTINETI-GRYCIOLGSA-N	C14H18N2O	C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3	Indolizidines	163.8700048
6-Pentadecylsalicylic acid|C10759	347.2591453	-1	[M-H]-	ADFWQBGTDJIESE-UHFFFAOYSA-N	C22H36O3	CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	194.7844825
6-Pentadecylsalicylic acid|C10759	369.2411453	-1	[M+Na-2H]-	ADFWQBGTDJIESE-UHFFFAOYSA-N	C22H36O3	CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	196.4153901
6-Pentadecylsalicylic acid|C10759	393.2646453	-1	[M+HCOO]-	ADFWQBGTDJIESE-UHFFFAOYSA-N	C22H36O3	CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	198.3674676
Caulophylline|C10760	203.1189633	-1	[M-H]-	CULUKMPMGVXCEI-UWVGGRQHSA-N	C12H16N2O	CN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	152.7366708
Caulophylline|C10760	225.1009633	-1	[M+Na-2H]-	CULUKMPMGVXCEI-UWVGGRQHSA-N	C12H16N2O	CN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	152.7835701
Caulophylline|C10760	249.1244633	-1	[M+HCOO]-	CULUKMPMGVXCEI-UWVGGRQHSA-N	C12H16N2O	CN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	152.938259
p-Anisaldehyde|C10761	135.0451296	-1	[M-H]-	ZRSNZINYAWTAHE-UHFFFAOYSA-N	C8H8O2	COC1=CC=C(C=C1)C=O	Benzoyl derivatives	127.0803531
p-Anisaldehyde|C10761	157.0271296	-1	[M+Na-2H]-	ZRSNZINYAWTAHE-UHFFFAOYSA-N	C8H8O2	COC1=CC=C(C=C1)C=O	Benzoyl derivatives	128.7300866
p-Anisaldehyde|C10761	181.0506296	-1	[M+HCOO]-	ZRSNZINYAWTAHE-UHFFFAOYSA-N	C8H8O2	COC1=CC=C(C=C1)C=O	Benzoyl derivatives	130.5968995
Cinegalline|C10762	429.2030869	-1	[M-H]-	WCNNCIUCJFPASX-ICUGJSFKSA-N	C23H30N2O6	COC1=C(C=C(C=C1O)C(=O)O[C@H]2CCN3C[C@H]4C[C@H]([C@@H]3C2)CN5[C@@H]4CCCC5=O)O	Sparteine, lupanine, and related alkaloids	204.1085795
Cinegalline|C10762	451.1850869	-1	[M+Na-2H]-	WCNNCIUCJFPASX-ICUGJSFKSA-N	C23H30N2O6	COC1=C(C=C(C=C1O)C(=O)O[C@H]2CCN3C[C@H]4C[C@H]([C@@H]3C2)CN5[C@@H]4CCCC5=O)O	Sparteine, lupanine, and related alkaloids	205.0305614
Cinegalline|C10762	475.2085869	-1	[M+HCOO]-	WCNNCIUCJFPASX-ICUGJSFKSA-N	C23H30N2O6	COC1=C(C=C(C=C1O)C(=O)O[C@H]2CCN3C[C@H]4C[C@H]([C@@H]3C2)CN5[C@@H]4CCCC5=O)O	Sparteine, lupanine, and related alkaloids	206.2022796
Cytisine|C10763	189.1033132	-1	[M-H]-	ANJTVLIZGCUXLD-IUCAKERBSA-N	C11H14N2O	C1[C@H]2CNC[C@H]1C3=CC=CC(=O)N3C2	Cytisine and derivatives	147.1755451
Cytisine|C10763	211.0853132	-1	[M+Na-2H]-	ANJTVLIZGCUXLD-IUCAKERBSA-N	C11H14N2O	C1[C@H]2CNC[C@H]1C3=CC=CC(=O)N3C2	Cytisine and derivatives	147.2384717
Cytisine|C10763	235.1088132	-1	[M+HCOO]-	ANJTVLIZGCUXLD-IUCAKERBSA-N	C11H14N2O	C1[C@H]2CNC[C@H]1C3=CC=CC(=O)N3C2	Cytisine and derivatives	147.4037487
5,6-Dehydrolupanine|C10764	245.1659135	-1	[M-H]-	GSQQGCZVTAUICD-AGIUHOORSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O	Sparteine, lupanine, and related alkaloids	171.3777165
5,6-Dehydrolupanine|C10764	267.1479135	-1	[M+Na-2H]-	GSQQGCZVTAUICD-AGIUHOORSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O	Sparteine, lupanine, and related alkaloids	171.1445458
5,6-Dehydrolupanine|C10764	291.1714135	-1	[M+HCOO]-	GSQQGCZVTAUICD-AGIUHOORSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O	Sparteine, lupanine, and related alkaloids	171.0185202
Antiarol|C10765	183.066259	-1	[M-H]-	VTCDZPUMZAZMSB-UHFFFAOYSA-N	C9H12O4	COC1=CC(=CC(=C1OC)OC)O	Methoxyphenols	138.4814482
Antiarol|C10765	205.048259	-1	[M+Na-2H]-	VTCDZPUMZAZMSB-UHFFFAOYSA-N	C9H12O4	COC1=CC(=CC(=C1OC)OC)O	Methoxyphenols	139.5049958
Antiarol|C10765	229.071759	-1	[M+HCOO]-	VTCDZPUMZAZMSB-UHFFFAOYSA-N	C9H12O4	COC1=CC(=CC(=C1OC)OC)O	Methoxyphenols	140.6999829
Ascosalitoxin|C10766	263.1288593	-1	[M-H]-	PNGIBNMUXNYIFZ-UHFFFAOYSA-N	C15H20O4	CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O	Aromatic monoterpenoids	166.2783576
Ascosalitoxin|C10766	285.1108593	-1	[M+Na-2H]-	PNGIBNMUXNYIFZ-UHFFFAOYSA-N	C15H20O4	CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O	Aromatic monoterpenoids	166.7320698
Ascosalitoxin|C10766	309.1343593	-1	[M+HCOO]-	PNGIBNMUXNYIFZ-UHFFFAOYSA-N	C15H20O4	CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O	Aromatic monoterpenoids	167.35076
Dimethamine|C10767	407.2452265	-1	[M-H]-	IHFWMWVUSYTWDE-XWTMOSNGSA-N	C24H32N4O2	CN1C[C@H]2C[C@H](C1)C3=C(CCC(=O)N3C2)C4=CC=C5[C@H]6C[C@@H](CN(C6)C)CN5C4=O	Cytisine and derivatives	206.3964964
Dimethamine|C10767	429.2272265	-1	[M+Na-2H]-	IHFWMWVUSYTWDE-XWTMOSNGSA-N	C24H32N4O2	CN1C[C@H]2C[C@H](C1)C3=C(CCC(=O)N3C2)C4=CC=C5[C@H]6C[C@@H](CN(C6)C)CN5C4=O	Cytisine and derivatives	207.1879325
Dimethamine|C10767	453.2507265	-1	[M+HCOO]-	IHFWMWVUSYTWDE-XWTMOSNGSA-N	C24H32N4O2	CN1C[C@H]2C[C@H](C1)C3=C(CCC(=O)N3C2)C4=CC=C5[C@H]6C[C@@H](CN(C6)C)CN5C4=O	Cytisine and derivatives	208.2170486
(-)-Jamine|C10768	328.2757984	-1	[M-H]-	GFDFZTFQPIBNSQ-WSBLSWJJSA-N	C21H35N3	C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)CN6[C@@H]4CCCC6	Ormosia-type alkaloids	195.4982519
(-)-Jamine|C10768	350.2577984	-1	[M+Na-2H]-	GFDFZTFQPIBNSQ-WSBLSWJJSA-N	C21H35N3	C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)CN6[C@@H]4CCCC6	Ormosia-type alkaloids	195.5284712
(-)-Jamine|C10768	374.2812984	-1	[M+HCOO]-	GFDFZTFQPIBNSQ-WSBLSWJJSA-N	C21H35N3	C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)CN6[C@@H]4CCCC6	Ormosia-type alkaloids	195.7158783
Lamprolobine|C10769	263.1764782	-1	[M-H]-	IFGFYNRAHYENJQ-CHWSQXEVSA-N	C15H24N2O2	C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O	Quinolizines	170.4519585
Lamprolobine|C10769	285.1584782	-1	[M+Na-2H]-	IFGFYNRAHYENJQ-CHWSQXEVSA-N	C15H24N2O2	C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O	Quinolizines	170.3956787
Lamprolobine|C10769	309.1819782	-1	[M+HCOO]-	IFGFYNRAHYENJQ-CHWSQXEVSA-N	C15H24N2O2	C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O	Quinolizines	170.4595633
Bilobol|C10770	317.2485806	-1	[M-H]-	TUGAUFMQYWZJAB-FPLPWBNLSA-N	C21H34O2	CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	188.9816406
Bilobol|C10770	339.2305806	-1	[M+Na-2H]-	TUGAUFMQYWZJAB-FPLPWBNLSA-N	C21H34O2	CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	190.5763273
Bilobol|C10770	363.2540806	-1	[M+HCOO]-	TUGAUFMQYWZJAB-FPLPWBNLSA-N	C21H34O2	CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	192.4849873
Leontiformine|C10771	249.1972137	-1	[M-H]-	LUGPGVVCVOWJLT-QLFBSQMISA-N	C15H26N2O	C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O	Quinolizines	171.818758
Leontiformine|C10771	271.1792137	-1	[M+Na-2H]-	LUGPGVVCVOWJLT-QLFBSQMISA-N	C15H26N2O	C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O	Quinolizines	171.875833
Leontiformine|C10771	295.2027137	-1	[M+HCOO]-	LUGPGVVCVOWJLT-QLFBSQMISA-N	C15H26N2O	C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O	Quinolizines	172.0703539
Lupanine|C10772	247.1815636	-1	[M-H]-	JYIJIIVLEOETIQ-ZOBORPQBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O	Sparteine, lupanine, and related alkaloids	172.4163575
Lupanine|C10772	269.1635636	-1	[M+Na-2H]-	JYIJIIVLEOETIQ-ZOBORPQBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O	Sparteine, lupanine, and related alkaloids	172.1630271
Lupanine|C10772	293.1870636	-1	[M+HCOO]-	JYIJIIVLEOETIQ-ZOBORPQBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O	Sparteine, lupanine, and related alkaloids	172.01649
Lupinine|C10773	168.1393644	-1	[M-H]-	HDVAWXXJVMJBAR-VHSXEESVSA-N	C10H19NO	C1CCN2CCC[C@H]([C@H]2C1)CO	Lupinine-type alkaloids	143.6705442
Lupinine|C10773	190.1213644	-1	[M+Na-2H]-	HDVAWXXJVMJBAR-VHSXEESVSA-N	C10H19NO	C1CCN2CCC[C@H]([C@H]2C1)CO	Lupinine-type alkaloids	144.5285135
Lupinine|C10773	214.1448644	-1	[M+HCOO]-	HDVAWXXJVMJBAR-VHSXEESVSA-N	C10H19NO	C1CCN2CCC[C@H]([C@H]2C1)CO	Lupinine-type alkaloids	145.5577314
Matrine|C10774	247.1815636	-1	[M-H]-	ZSBXGIUJOOQZMP-JLNYLFASSA-N	C15H24N2O	C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1	Matrine alkaloids	170.9150887
Matrine|C10774	269.1635636	-1	[M+Na-2H]-	ZSBXGIUJOOQZMP-JLNYLFASSA-N	C15H24N2O	C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1	Matrine alkaloids	170.6802773
Matrine|C10774	293.1870636	-1	[M+HCOO]-	ZSBXGIUJOOQZMP-JLNYLFASSA-N	C15H24N2O	C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1	Matrine alkaloids	170.5486164
Multiflorine|C10775	245.1659135	-1	[M-H]-	HQSKZPOVBDNEGN-MYZSUADSSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4	Quinolizidines	171.074699
Multiflorine|C10775	267.1479135	-1	[M+Na-2H]-	HQSKZPOVBDNEGN-MYZSUADSSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4	Quinolizidines	170.8525291
Multiflorine|C10775	291.1714135	-1	[M+HCOO]-	HQSKZPOVBDNEGN-MYZSUADSSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4	Quinolizidines	170.73981
Nuttalline|C10776	263.1764782	-1	[M-H]-	GIQKWLHFWBBSSV-IKOXMDCHSA-N	C15H24N2O2	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3C[C@@H](CC4=O)O	Sparteine, lupanine, and related alkaloids	174.2980007
Nuttalline|C10776	285.1584782	-1	[M+Na-2H]-	GIQKWLHFWBBSSV-IKOXMDCHSA-N	C15H24N2O2	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3C[C@@H](CC4=O)O	Sparteine, lupanine, and related alkaloids	174.0140599
Nuttalline|C10776	309.1819782	-1	[M+HCOO]-	GIQKWLHFWBBSSV-IKOXMDCHSA-N	C15H24N2O2	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3C[C@@H](CC4=O)O	Sparteine, lupanine, and related alkaloids	173.8384412
(-)-Ormosanine|C10777	316.2757984	-1	[M-H]-	YUKCLPPRYNXRAF-RFVXBFLTSA-N	C20H35N3	C1CCN[C@H](C1)[C@]23C[C@@H](C[C@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3	Ormosia-type alkaloids	192.7960507
(-)-Ormosanine|C10777	338.2577984	-1	[M+Na-2H]-	YUKCLPPRYNXRAF-RFVXBFLTSA-N	C20H35N3	C1CCN[C@H](C1)[C@]23C[C@@H](C[C@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3	Ormosia-type alkaloids	192.7959712
(-)-Ormosanine|C10777	362.2812984	-1	[M+HCOO]-	YUKCLPPRYNXRAF-RFVXBFLTSA-N	C20H35N3	C1CCN[C@H](C1)[C@]23C[C@@H](C[C@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3	Ormosia-type alkaloids	192.9480726
Panamine|C10778	314.2601483	-1	[M-H]-	MRLGBUWOAFGOBH-AKIVOZEDSA-N	C20H33N3	C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)[C@H]6CCC[C@@H]4N6	Ormosia-type alkaloids	192.9519612
Panamine|C10778	336.2421483	-1	[M+Na-2H]-	MRLGBUWOAFGOBH-AKIVOZEDSA-N	C20H33N3	C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)[C@H]6CCC[C@@H]4N6	Ormosia-type alkaloids	192.7775614
Panamine|C10778	360.2656483	-1	[M+HCOO]-	MRLGBUWOAFGOBH-AKIVOZEDSA-N	C20H33N3	C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)[C@H]6CCC[C@@H]4N6	Ormosia-type alkaloids	192.7384291
Retamine|C10780	249.1972137	-1	[M-H]-	JMXNBIDTNISOTA-AICCOOGYSA-N	C15H26N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3[C@H](CCC4)O	Sparteine, lupanine, and related alkaloids	173.4292011
Retamine|C10780	271.1792137	-1	[M+Na-2H]-	JMXNBIDTNISOTA-AICCOOGYSA-N	C15H26N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3[C@H](CCC4)O	Sparteine, lupanine, and related alkaloids	173.2796642
Retamine|C10780	295.2027137	-1	[M+HCOO]-	JMXNBIDTNISOTA-AICCOOGYSA-N	C15H26N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3[C@H](CCC4)O	Sparteine, lupanine, and related alkaloids	173.2479589
Rhombifoline|C10781	243.1502634	-1	[M-H]-	ZVTFRRVBMAUIQW-STQMWFEESA-N	C15H20N2O	C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	165.1463555
Rhombifoline|C10781	265.1322634	-1	[M+Na-2H]-	ZVTFRRVBMAUIQW-STQMWFEESA-N	C15H20N2O	C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	165.0951601
Rhombifoline|C10781	289.1557634	-1	[M+HCOO]-	ZVTFRRVBMAUIQW-STQMWFEESA-N	C15H20N2O	C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	165.1594487
Sophoramine|C10782	243.1502634	-1	[M-H]-	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	C15H20N2O	C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4	Naphthyridines	168.0429084
Sophoramine|C10782	265.1322634	-1	[M+Na-2H]-	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	C15H20N2O	C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4	Naphthyridines	167.7245813
Sophoramine|C10782	289.1557634	-1	[M+HCOO]-	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	C15H20N2O	C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4	Naphthyridines	167.4985341
(-)-Sparteine|C10783	233.202299	-1	[M-H]-	SLRCCWJSBJZJBV-ZQDZILKHSA-N	C15H26N2	C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4	Sparteine, lupanine, and related alkaloids	171.4830239
(-)-Sparteine|C10783	255.184299	-1	[M+Na-2H]-	SLRCCWJSBJZJBV-ZQDZILKHSA-N	C15H26N2	C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4	Sparteine, lupanine, and related alkaloids	171.3965155
(-)-Sparteine|C10783	279.207799	-1	[M+HCOO]-	SLRCCWJSBJZJBV-ZQDZILKHSA-N	C15H26N2	C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4	Sparteine, lupanine, and related alkaloids	171.4305742
Cannabidiolic acid|C10784	357.2071097	-1	[M-H]-	WVOLTBSCXRRQFR-DLBZAZTESA-N	C22H30O4	CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O	Hydroxybenzoic acid derivatives	193.9520634
Cannabidiolic acid|C10784	379.1891097	-1	[M+Na-2H]-	WVOLTBSCXRRQFR-DLBZAZTESA-N	C22H30O4	CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O	Hydroxybenzoic acid derivatives	194.7544833
Cannabidiolic acid|C10784	403.2126097	-1	[M+HCOO]-	WVOLTBSCXRRQFR-DLBZAZTESA-N	C22H30O4	CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O	Hydroxybenzoic acid derivatives	195.7866427
(15:1)-Cardanol|C10785	301.253666	-1	[M-H]-	YLKVIMNNMLKUGJ-FPLPWBNLSA-N	C21H34O	CCCCCC/C=C\CCCCCCCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	186.8005553
(15:1)-Cardanol|C10785	323.235666	-1	[M+Na-2H]-	YLKVIMNNMLKUGJ-FPLPWBNLSA-N	C21H34O	CCCCCC/C=C\CCCCCCCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	188.3542178
(15:1)-Cardanol|C10785	347.259166	-1	[M+HCOO]-	YLKVIMNNMLKUGJ-FPLPWBNLSA-N	C21H34O	CCCCCC/C=C\CCCCCCCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	190.2165118
2,6-Dimethoxyphenol|C10787	153.0556943	-1	[M-H]-	KLIDCXVFHGNTTM-UHFFFAOYSA-N	C8H10O3	COC1=C(C(=CC=C1)OC)O	Methoxyphenols	130.6182412
2,6-Dimethoxyphenol|C10787	175.0376943	-1	[M+Na-2H]-	KLIDCXVFHGNTTM-UHFFFAOYSA-N	C8H10O3	COC1=C(C(=CC=C1)OC)O	Methoxyphenols	132.0807358
2,6-Dimethoxyphenol|C10787	199.0611943	-1	[M+HCOO]-	KLIDCXVFHGNTTM-UHFFFAOYSA-N	C8H10O3	COC1=C(C(=CC=C1)OC)O	Methoxyphenols	133.7453736
Ellagic acid|C10788	300.9989672	-1	[M-H]-	AFSDNFLWKVMVRB-UHFFFAOYSA-N	C14H6O8	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O	Hydrolyzable tannins	163.8987773
Ellagic acid|C10788	322.9809672	-1	[M+Na-2H]-	AFSDNFLWKVMVRB-UHFFFAOYSA-N	C14H6O8	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O	Hydrolyzable tannins	162.8136893
Ellagic acid|C10788	347.0044672	-1	[M+HCOO]-	AFSDNFLWKVMVRB-UHFFFAOYSA-N	C14H6O8	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O	Hydrolyzable tannins	161.748503
Tinctorine|C10790	243.1502634	-1	[M-H]-	VUJISNFQYSHCGH-YNEHKIRRSA-N	C15H20N2O	CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O	Cytisine and derivatives	166.3382983
Tinctorine|C10790	265.1322634	-1	[M+Na-2H]-	VUJISNFQYSHCGH-YNEHKIRRSA-N	C15H20N2O	CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O	Cytisine and derivatives	166.287669
Tinctorine|C10790	289.1557634	-1	[M+HCOO]-	VUJISNFQYSHCGH-YNEHKIRRSA-N	C15H20N2O	CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O	Cytisine and derivatives	166.3580883
Tsukushinamine A|C10791	243.1502634	-1	[M-H]-	DEDKBUWNGGQJMQ-KYEXWDHISA-N	C15H20N2O	C=CC[C@@H]1[C@]23C=CCC(=O)N2C[C@H]4C[C@@H]3CN1C4	1,4-diazepanes	165.7349237
Tsukushinamine A|C10791	265.1322634	-1	[M+Na-2H]-	DEDKBUWNGGQJMQ-KYEXWDHISA-N	C15H20N2O	C=CC[C@@H]1[C@]23C=CCC(=O)N2C[C@H]4C[C@@H]3CN1C4	1,4-diazepanes	165.4248592
Tsukushinamine A|C10791	289.1557634	-1	[M+HCOO]-	DEDKBUWNGGQJMQ-KYEXWDHISA-N	C15H20N2O	C=CC[C@@H]1[C@]23C=CCC(=O)N2C[C@H]4C[C@@H]3CN1C4	1,4-diazepanes	165.2035162
Gentisyl alcohol|C10792	139.0400442	-1	[M-H]-	PUZSUVGRVHEUQO-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1O)CO)O	Hydroquinones	125.2513639
Gentisyl alcohol|C10792	161.0220442	-1	[M+Na-2H]-	PUZSUVGRVHEUQO-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1O)CO)O	Hydroquinones	126.9396766
Gentisyl alcohol|C10792	185.0455442	-1	[M+HCOO]-	PUZSUVGRVHEUQO-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1O)CO)O	Hydroquinones	128.8456429
Geranylhydroquinone|C10793	245.1546801	-1	[M-H]-	ZSCRTFONTNMQBL-NTUHNPAUSA-N	C16H22O2	CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C	Prenylated hydroquinones	161.8111195
Geranylhydroquinone|C10793	267.1366801	-1	[M+Na-2H]-	ZSCRTFONTNMQBL-NTUHNPAUSA-N	C16H22O2	CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C	Prenylated hydroquinones	162.0191559
Geranylhydroquinone|C10793	291.1601801	-1	[M+HCOO]-	ZSCRTFONTNMQBL-NTUHNPAUSA-N	C16H22O2	CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C	Prenylated hydroquinones	162.3742333
Ginkgoic acid|C10794	345.2434952	-1	[M-H]-	YXHVCZZLWZYHSA-FPLPWBNLSA-N	C22H34O3	CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	194.1170603
Ginkgoic acid|C10794	367.2254952	-1	[M+Na-2H]-	YXHVCZZLWZYHSA-FPLPWBNLSA-N	C22H34O3	CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	195.8055794
Ginkgoic acid|C10794	391.2489952	-1	[M+HCOO]-	YXHVCZZLWZYHSA-FPLPWBNLSA-N	C22H34O3	CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	197.8191825
Buxamine E|C10795	383.3431498	-1	[M-H]-	UVGUDMTZIJXYDY-XSWJKVCQSA-N	C26H44N2	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N	Buxus alkaloids	201.9010325
Buxamine E|C10795	405.3251498	-1	[M+Na-2H]-	UVGUDMTZIJXYDY-XSWJKVCQSA-N	C26H44N2	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N	Buxus alkaloids	203.3454386
Buxamine E|C10795	429.3486498	-1	[M+HCOO]-	UVGUDMTZIJXYDY-XSWJKVCQSA-N	C26H44N2	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N	Buxus alkaloids	205.0847319
alpha-Chaconine|C10796	850.4958066	-1	[M-H]-	TYNQWWGVEGFKRU-AJDPQWBVSA-N	C45H73NO14	C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C	Steroidal saponins	240.8201675
alpha-Chaconine|C10796	872.4778066	-1	[M+Na-2H]-	TYNQWWGVEGFKRU-AJDPQWBVSA-N	C45H73NO14	C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C	Steroidal saponins	246.7655674
alpha-Chaconine|C10796	896.5013066	-1	[M+HCOO]-	TYNQWWGVEGFKRU-AJDPQWBVSA-N	C45H73NO14	C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C	Steroidal saponins	253.3250023
Cyclobuxine D|C10797	385.3224143	-1	[M-H]-	BSNZFQANPMIOIU-WZBMPAQFSA-N	C25H42N2O	C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC	Triterpenoids	198.479785
Cyclobuxine D|C10797	407.3044143	-1	[M+Na-2H]-	BSNZFQANPMIOIU-WZBMPAQFSA-N	C25H42N2O	C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC	Triterpenoids	199.7251034
Cyclobuxine D|C10797	431.3279143	-1	[M+HCOO]-	BSNZFQANPMIOIU-WZBMPAQFSA-N	C25H42N2O	C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC	Triterpenoids	201.2473277
Cyclopamine|C10798	410.3064299	-1	[M-H]-	QASFUMOKHFSJGL-LAFRSMQTSA-N	C27H41NO2	C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1	Jerveratrum-type alkaloids	207.0257251
Cyclopamine|C10798	432.2884299	-1	[M+Na-2H]-	QASFUMOKHFSJGL-LAFRSMQTSA-N	C27H41NO2	C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1	Jerveratrum-type alkaloids	208.4345818
Cyclopamine|C10798	456.3119299	-1	[M+HCOO]-	QASFUMOKHFSJGL-LAFRSMQTSA-N	C27H41NO2	C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1	Jerveratrum-type alkaloids	210.1431416
Cycloprotobuxine C|C10799	399.3744499	-1	[M-H]-	PLKVWYPBRRRIQG-QGSMACLHSA-N	C27H48N2	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)N(C)C	Triterpenoids	201.7222857
Cycloprotobuxine C|C10799	421.3564499	-1	[M+Na-2H]-	PLKVWYPBRRRIQG-QGSMACLHSA-N	C27H48N2	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)N(C)C	Triterpenoids	203.4612709
Cycloprotobuxine C|C10799	445.3799499	-1	[M+HCOO]-	PLKVWYPBRRRIQG-QGSMACLHSA-N	C27H48N2	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)N(C)C	Triterpenoids	205.5252197
Grevillol|C10800	291.2329305	-1	[M-H]-	UXOGOSLLGMYCNL-UHFFFAOYSA-N	C19H32O2	CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	182.0833035
Grevillol|C10800	313.2149305	-1	[M+Na-2H]-	UXOGOSLLGMYCNL-UHFFFAOYSA-N	C19H32O2	CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	183.2764209
Grevillol|C10800	337.2384305	-1	[M+HCOO]-	UXOGOSLLGMYCNL-UHFFFAOYSA-N	C19H32O2	CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	184.7373559
Cyclovirobuxine C|C10801	415.3693645	-1	[M-H]-	IDOHCEDWHOEHNL-ZUDQDPCPSA-N	C27H48N2O	C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)N(C)C	Triterpenoids	202.9880424
Cyclovirobuxine C|C10801	437.3513645	-1	[M+Na-2H]-	IDOHCEDWHOEHNL-ZUDQDPCPSA-N	C27H48N2O	C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)N(C)C	Triterpenoids	204.8483492
Cyclovirobuxine C|C10801	461.3748645	-1	[M+HCOO]-	IDOHCEDWHOEHNL-ZUDQDPCPSA-N	C27H48N2O	C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)N(C)C	Triterpenoids	207.0446507
5-(Heptadec-12-enyl)resorcinol|C10802	345.2798808	-1	[M-H]-	KDUIMXINOLVPCT-WAYWQWQTSA-N	C23H38O2	CCCC/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	196.6271076
5-(Heptadec-12-enyl)resorcinol|C10802	367.2618808	-1	[M+Na-2H]-	KDUIMXINOLVPCT-WAYWQWQTSA-N	C23H38O2	CCCC/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	198.7093759
5-(Heptadec-12-enyl)resorcinol|C10802	391.2853808	-1	[M+HCOO]-	KDUIMXINOLVPCT-WAYWQWQTSA-N	C23H38O2	CCCC/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	201.1581769
Demissine|C10803	1016.543545	-1	[M-H]-	KWRYHKRVKRBBBU-RDQTZTQHSA-N	C50H83NO20	C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C	Steroidal saponins	272.2476827
Demissine|C10803	1038.525545	-1	[M+Na-2H]-	KWRYHKRVKRBBBU-RDQTZTQHSA-N	C50H83NO20	C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C	Steroidal saponins	278.5471809
Demissine|C10803	1062.549045	-1	[M+HCOO]-	KWRYHKRVKRBBBU-RDQTZTQHSA-N	C50H83NO20	C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C	Steroidal saponins	285.4260661
2-(Hydroxymethyl)benzoic acid|C10804	151.0400442	-1	[M-H]-	MGMNPSAERQZUIM-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CO)C(=O)O	Benzoic acids	127.8707395
2-(Hydroxymethyl)benzoic acid|C10804	173.0220442	-1	[M+Na-2H]-	MGMNPSAERQZUIM-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CO)C(=O)O	Benzoic acids	129.2066375
2-(Hydroxymethyl)benzoic acid|C10804	197.0455442	-1	[M+HCOO]-	MGMNPSAERQZUIM-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CO)C(=O)O	Benzoic acids	130.731831
Leiocarposide|C10805	613.1773853	-1	[M-H]-	WQQJTVODGXZMHF-WRXRYXBBSA-N	C27H34O16	COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Phenolic glycosides	223.2647468
Leiocarposide|C10805	635.1593853	-1	[M+Na-2H]-	WQQJTVODGXZMHF-WRXRYXBBSA-N	C27H34O16	COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Phenolic glycosides	225.4864131
Leiocarposide|C10805	659.1828853	-1	[M+HCOO]-	WQQJTVODGXZMHF-WRXRYXBBSA-N	C27H34O16	COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Phenolic glycosides	228.0550099
Funtumine|C10806	316.264565	-1	[M-H]-	POWBIOMTXFDIOP-SYBPFIFISA-N	C21H35NO	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)C)C	Pregnane steroids	187.2918852
Funtumine|C10806	338.246565	-1	[M+Na-2H]-	POWBIOMTXFDIOP-SYBPFIFISA-N	C21H35NO	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)C)C	Pregnane steroids	187.8750366
Funtumine|C10806	362.270065	-1	[M+HCOO]-	POWBIOMTXFDIOP-SYBPFIFISA-N	C21H35NO	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)C)C	Pregnane steroids	188.6619411
Germine|C10807	508.2915677	-1	[M-H]-	RNPABQVCNAUEIY-GUQYYFCISA-N	C27H43NO8	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)(C)O	Cerveratrum-type alkaloids	225.2630968
Germine|C10807	530.2735677	-1	[M+Na-2H]-	RNPABQVCNAUEIY-GUQYYFCISA-N	C27H43NO8	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)(C)O	Cerveratrum-type alkaloids	226.5885009
Germine|C10807	554.2970677	-1	[M+HCOO]-	RNPABQVCNAUEIY-GUQYYFCISA-N	C27H43NO8	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)(C)O	Cerveratrum-type alkaloids	228.209314
Imperialine|C10808	428.3169946	-1	[M-H]-	IQDIERHFZVCNRZ-YUYPDVIUSA-N	C27H43NO3	C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O	Cerveratrum-type alkaloids	209.4451447
Imperialine|C10808	450.2989946	-1	[M+Na-2H]-	IQDIERHFZVCNRZ-YUYPDVIUSA-N	C27H43NO3	C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O	Cerveratrum-type alkaloids	210.9016984
Imperialine|C10808	474.3224946	-1	[M+HCOO]-	IQDIERHFZVCNRZ-YUYPDVIUSA-N	C27H43NO3	C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O	Cerveratrum-type alkaloids	212.6628098
5-Pentadecylresorcinol|C10809	319.2642307	-1	[M-H]-	KVVSCMOUFCNCGX-UHFFFAOYSA-N	C21H36O2	CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	189.6779268
5-Pentadecylresorcinol|C10809	341.2462307	-1	[M+Na-2H]-	KVVSCMOUFCNCGX-UHFFFAOYSA-N	C21H36O2	CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	191.2271959
5-Pentadecylresorcinol|C10809	365.2697307	-1	[M+HCOO]-	KVVSCMOUFCNCGX-UHFFFAOYSA-N	C21H36O2	CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	193.0875801
Irehine|C10810	344.2958652	-1	[M-H]-	UJGXCOFZMJCRLN-VBFLNORGSA-N	C23H39NO	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)N(C)C	Gluco/mineralocorticoids, progestogins and derivatives	192.7484517
Irehine|C10810	366.2778652	-1	[M+Na-2H]-	UJGXCOFZMJCRLN-VBFLNORGSA-N	C23H39NO	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)N(C)C	Gluco/mineralocorticoids, progestogins and derivatives	193.7387918
Irehine|C10810	390.3013652	-1	[M+HCOO]-	UJGXCOFZMJCRLN-VBFLNORGSA-N	C23H39NO	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)N(C)C	Gluco/mineralocorticoids, progestogins and derivatives	194.9769102
Jervine|C10811	424.2856944	-1	[M-H]-	CLEXYFLHGFJONT-DNMILWOZSA-N	C27H39NO3	C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1	Jerveratrum-type alkaloids	209.1486863
Jervine|C10811	446.2676944	-1	[M+Na-2H]-	CLEXYFLHGFJONT-DNMILWOZSA-N	C27H39NO3	C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1	Jerveratrum-type alkaloids	210.5587769
Jervine|C10811	470.2911944	-1	[M+HCOO]-	CLEXYFLHGFJONT-DNMILWOZSA-N	C27H39NO3	C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1	Jerveratrum-type alkaloids	212.2679663
Piperonal|C10812	149.0243941	-1	[M-H]-	SATCULPHIDQDRE-UHFFFAOYSA-N	C8H6O3	C1OC2=C(O1)C=C(C=C2)C=O	Benzodioxoles	127.6687165
Piperonal|C10812	171.0063941	-1	[M+Na-2H]-	SATCULPHIDQDRE-UHFFFAOYSA-N	C8H6O3	C1OC2=C(O1)C=C(C=C2)C=O	Benzodioxoles	128.4772882
Piperonal|C10812	195.0298941	-1	[M+HCOO]-	SATCULPHIDQDRE-UHFFFAOYSA-N	C8H6O3	C1OC2=C(O1)C=C(C=C2)C=O	Benzodioxoles	129.4277877
Kurchessine|C10813	371.3431498	-1	[M-H]-	YTNIUPZRMQLHNV-XSIUSZODSA-N	C25H44N2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C	Azasteroids and derivatives	198.2272391
Kurchessine|C10813	393.3251498	-1	[M+Na-2H]-	YTNIUPZRMQLHNV-XSIUSZODSA-N	C25H44N2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C	Azasteroids and derivatives	199.7013906
Kurchessine|C10813	417.3486498	-1	[M+HCOO]-	YTNIUPZRMQLHNV-XSIUSZODSA-N	C25H44N2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C	Azasteroids and derivatives	201.4732152
Paravallarine|C10814	342.2438296	-1	[M-H]-	RSFPISDAJMWREU-CDFICMNGSA-N	C22H33NO2	C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1	Gamma butyrolactones	191.7747639
Paravallarine|C10814	364.2258296	-1	[M+Na-2H]-	RSFPISDAJMWREU-CDFICMNGSA-N	C22H33NO2	C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1	Gamma butyrolactones	192.2142553
Paravallarine|C10814	388.2493296	-1	[M+HCOO]-	RSFPISDAJMWREU-CDFICMNGSA-N	C22H33NO2	C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1	Gamma butyrolactones	192.8480007
Protoveratrine A|C10815	792.4175562	-1	[M-H]-	HYTGGNIMZXFORS-MGYKWWNKSA-N	C41H63NO14	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O	Cerveratrum-type alkaloids	261.7168809
Protoveratrine A|C10815	814.3995562	-1	[M+Na-2H]-	HYTGGNIMZXFORS-MGYKWWNKSA-N	C41H63NO14	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O	Cerveratrum-type alkaloids	266.8393019
Protoveratrine A|C10815	838.4230562	-1	[M+HCOO]-	HYTGGNIMZXFORS-MGYKWWNKSA-N	C41H63NO14	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O	Cerveratrum-type alkaloids	272.5356112
Protoveratrine B|C10816	808.4124708	-1	[M-H]-	BFLXOMFFVWQPAZ-WLZWUCNJSA-N	C41H63NO15	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O	Cerveratrum-type alkaloids	267.2826456
Protoveratrine B|C10816	830.3944708	-1	[M+Na-2H]-	BFLXOMFFVWQPAZ-WLZWUCNJSA-N	C41H63NO15	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O	Cerveratrum-type alkaloids	272.4709142
Protoveratrine B|C10816	854.4179708	-1	[M+HCOO]-	BFLXOMFFVWQPAZ-WLZWUCNJSA-N	C41H63NO15	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O	Cerveratrum-type alkaloids	278.2348437
Protoverine|C10817	524.2864823	-1	[M-H]-	CKJAABZFXLMMCS-MKKPLVDTSA-N	C27H43NO9	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O	Cerveratrum-type alkaloids	227.2249464
Protoverine|C10817	546.2684823	-1	[M+Na-2H]-	CKJAABZFXLMMCS-MKKPLVDTSA-N	C27H43NO9	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O	Cerveratrum-type alkaloids	228.4600407
Protoverine|C10817	570.2919823	-1	[M+HCOO]-	CKJAABZFXLMMCS-MKKPLVDTSA-N	C27H43NO9	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O	Cerveratrum-type alkaloids	229.983982
Solacapine|C10818	431.3642792	-1	[M-H]-	SSDNUGHQUZHHEE-YGUMODFPSA-N	C27H48N2O2	C[C@@H]1C[C@@H]([C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O)O	3-amino-22,26-epiminocholestanes	206.0082935
Solacapine|C10818	453.3462792	-1	[M+Na-2H]-	SSDNUGHQUZHHEE-YGUMODFPSA-N	C27H48N2O2	C[C@@H]1C[C@@H]([C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O)O	3-amino-22,26-epiminocholestanes	208.0715751
Solacapine|C10818	477.3697792	-1	[M+HCOO]-	SSDNUGHQUZHHEE-YGUMODFPSA-N	C27H48N2O2	C[C@@H]1C[C@@H]([C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O)O	3-amino-22,26-epiminocholestanes	210.4970492
Solamargine|C10819	866.4907212	-1	[M-H]-	MBWUSSKCCUMJHO-ZGXDEBHDSA-N	C45H73NO15	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1	Steroidal saponins	249.1326031
Solamargine|C10819	888.4727212	-1	[M+Na-2H]-	MBWUSSKCCUMJHO-ZGXDEBHDSA-N	C45H73NO15	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1	Steroidal saponins	255.128889
Solamargine|C10819	912.4962212	-1	[M+HCOO]-	MBWUSSKCCUMJHO-ZGXDEBHDSA-N	C45H73NO15	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1	Steroidal saponins	261.7363289
Solanine|C10820	866.4907212	-1	[M-H]-	ZGVSETXHNHBTRK-NPQOSWHTSA-N	C45H73NO15	C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C	Steroidal saponins	246.9447178
Solanine|C10820	888.4727212	-1	[M+Na-2H]-	ZGVSETXHNHBTRK-NPQOSWHTSA-N	C45H73NO15	C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C	Steroidal saponins	252.8596473
Solanine|C10820	912.4962212	-1	[M+HCOO]-	ZGVSETXHNHBTRK-NPQOSWHTSA-N	C45H73NO15	C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C	Steroidal saponins	259.3836934
Solanocapsine|C10821	429.3486291	-1	[M-H]-	ZPTJKUUQUDRHTL-QAQRTNARSA-N	C27H46N2O2	C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O	Solanocapsine-type alkaloids	207.1324847
Solanocapsine|C10821	451.3306291	-1	[M+Na-2H]-	ZPTJKUUQUDRHTL-QAQRTNARSA-N	C27H46N2O2	C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O	Solanocapsine-type alkaloids	208.9241971
Solanocapsine|C10821	475.3541291	-1	[M+HCOO]-	ZPTJKUUQUDRHTL-QAQRTNARSA-N	C27H46N2O2	C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O	Solanocapsine-type alkaloids	211.0523116
Solasodine|C10822	412.32208	-1	[M-H]-	KWVISVAMQJWJSZ-VKROHFNGSA-N	C27H43NO2	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1	Spirosolanes and derivatives	205.6315199
Solasodine|C10822	434.30408	-1	[M+Na-2H]-	KWVISVAMQJWJSZ-VKROHFNGSA-N	C27H43NO2	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1	Spirosolanes and derivatives	207.2180663
Solasodine|C10822	458.32758	-1	[M+HCOO]-	KWVISVAMQJWJSZ-VKROHFNGSA-N	C27H43NO2	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1	Spirosolanes and derivatives	209.1218392
Populin|C10823	389.1241678	-1	[M-H]-	HHSKNLJWHGXWPK-BFMVXSJESA-N	C20H22O8	C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O	Phenolic glycosides	187.2411371
Populin|C10823	411.1061678	-1	[M+Na-2H]-	HHSKNLJWHGXWPK-BFMVXSJESA-N	C20H22O8	C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O	Phenolic glycosides	187.3547639
Populin|C10823	435.1296678	-1	[M+HCOO]-	HHSKNLJWHGXWPK-BFMVXSJESA-N	C20H22O8	C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O	Phenolic glycosides	187.6209216
Solasonine|C10824	882.4856358	-1	[M-H]-	QCTMYNGDIBTNSK-XEAAVONHSA-N	C45H73NO16	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1	Steroidal saponins	255.3994373
Solasonine|C10824	904.4676358	-1	[M+Na-2H]-	QCTMYNGDIBTNSK-XEAAVONHSA-N	C45H73NO16	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1	Steroidal saponins	261.3596652
Solasonine|C10824	928.4911358	-1	[M+HCOO]-	QCTMYNGDIBTNSK-XEAAVONHSA-N	C45H73NO16	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1	Steroidal saponins	267.925959
Terminaline|C10825	362.3064299	-1	[M-H]-	QTNGLMWAVBOBLJ-RCFZRFIHSA-N	C23H41NO2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C	Gluco/mineralocorticoids, progestogins and derivatives	194.3490288
Terminaline|C10825	384.2884299	-1	[M+Na-2H]-	QTNGLMWAVBOBLJ-RCFZRFIHSA-N	C23H41NO2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C	Gluco/mineralocorticoids, progestogins and derivatives	195.5069839
Terminaline|C10825	408.3119299	-1	[M+HCOO]-	QTNGLMWAVBOBLJ-RCFZRFIHSA-N	C23H41NO2	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C	Gluco/mineralocorticoids, progestogins and derivatives	196.9303481
Tomatidine|C10826	414.33773	-1	[M-H]-	XYNPYHXGMWJBLV-VXPJTDKGSA-N	C27H45NO2	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1	Spirosolanes and derivatives	204.8996604
Tomatidine|C10826	436.31973	-1	[M+Na-2H]-	XYNPYHXGMWJBLV-VXPJTDKGSA-N	C27H45NO2	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1	Spirosolanes and derivatives	206.5926051
Tomatidine|C10826	460.34323	-1	[M+HCOO]-	XYNPYHXGMWJBLV-VXPJTDKGSA-N	C27H45NO2	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1	Spirosolanes and derivatives	208.6131654
Tomatine|C10827	1032.538459	-1	[M-H]-	REJLGAUYTKNVJM-SGXCCWNXSA-N	C50H83NO21	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1	Steroidal saponins	281.9391144
Tomatine|C10827	1054.520459	-1	[M+Na-2H]-	REJLGAUYTKNVJM-SGXCCWNXSA-N	C50H83NO21	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1	Steroidal saponins	288.1612448
Tomatine|C10827	1078.543959	-1	[M+HCOO]-	REJLGAUYTKNVJM-SGXCCWNXSA-N	C50H83NO21	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1	Steroidal saponins	294.9494555
Veracevine|C10828	508.2915677	-1	[M-H]-	MZHXYVMEVBEFAL-XXFAKQOHSA-N	C27H43NO8	C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O	Cerveratrum-type alkaloids	225.1087152
Veracevine|C10828	530.2735677	-1	[M+Na-2H]-	MZHXYVMEVBEFAL-XXFAKQOHSA-N	C27H43NO8	C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O	Cerveratrum-type alkaloids	226.6139539
Veracevine|C10828	554.2970677	-1	[M+HCOO]-	MZHXYVMEVBEFAL-XXFAKQOHSA-N	C27H43NO8	C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O	Cerveratrum-type alkaloids	228.4293478
Veratramine|C10829	408.2907798	-1	[M-H]-	MALFODICFSIXPO-KFKQDBFTSA-N	C27H39NO2	C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O	Fluorenes	207.013187
Veratramine|C10829	430.2727798	-1	[M+Na-2H]-	MALFODICFSIXPO-KFKQDBFTSA-N	C27H39NO2	C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O	Fluorenes	208.4336534
Veratramine|C10829	454.2962798	-1	[M+HCOO]-	MALFODICFSIXPO-KFKQDBFTSA-N	C27H39NO2	C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O	Fluorenes	210.1548669
Peimine|C10830	430.3326447	-1	[M-H]-	IUKLSMSEHKDIIP-BZMYINFQSA-N	C27H45NO3	C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O	Cerveratrum-type alkaloids	209.1923365
Peimine|C10830	452.3146447	-1	[M+Na-2H]-	IUKLSMSEHKDIIP-BZMYINFQSA-N	C27H45NO3	C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O	Cerveratrum-type alkaloids	210.7412979
Peimine|C10830	476.3381447	-1	[M+HCOO]-	IUKLSMSEHKDIIP-BZMYINFQSA-N	C27H45NO3	C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O	Cerveratrum-type alkaloids	212.6040684
Zygadenine|C10831	492.2966531	-1	[M-H]-	NPNDUIMQBJIGQS-IDFKWMMPSA-N	C27H43NO7	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O	Cerveratrum-type alkaloids	222.3703992
Zygadenine|C10831	514.2786531	-1	[M+Na-2H]-	NPNDUIMQBJIGQS-IDFKWMMPSA-N	C27H43NO7	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O	Cerveratrum-type alkaloids	223.7556268
Zygadenine|C10831	538.3021531	-1	[M+HCOO]-	NPNDUIMQBJIGQS-IDFKWMMPSA-N	C27H43NO7	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O	Cerveratrum-type alkaloids	225.4404971
Sesamol|C10832	137.0243941	-1	[M-H]-	LUSZGTFNYDARNI-UHFFFAOYSA-N	C7H6O3	C1OC2=C(O1)C=C(C=C2)O	Benzodioxoles	123.3501709
Sesamol|C10832	159.0063941	-1	[M+Na-2H]-	LUSZGTFNYDARNI-UHFFFAOYSA-N	C7H6O3	C1OC2=C(O1)C=C(C=C2)O	Benzodioxoles	124.512915
Sesamol|C10832	183.0298941	-1	[M+HCOO]-	LUSZGTFNYDARNI-UHFFFAOYSA-N	C7H6O3	C1OC2=C(O1)C=C(C=C2)O	Benzodioxoles	125.8426314
Syringic acid|C10833	197.0455235	-1	[M-H]-	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	C9H10O5	COC1=CC(=CC(=C1O)OC)C(=O)O	Gallic acid and derivatives	139.3718353
Syringic acid|C10833	219.0275235	-1	[M+Na-2H]-	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	C9H10O5	COC1=CC(=CC(=C1O)OC)C(=O)O	Gallic acid and derivatives	140.0637231
Syringic acid|C10833	243.0510235	-1	[M+HCOO]-	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	C9H10O5	COC1=CC(=CC(=C1O)OC)C(=O)O	Gallic acid and derivatives	140.9008575
Theogallin|C10834	343.0670468	-1	[M-H]-	LDPLFHGGZNSKDS-FTBFGRRBSA-N	C14H16O10	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O	Quinic acids and derivatives	172.5608317
Theogallin|C10834	365.0490468	-1	[M+Na-2H]-	LDPLFHGGZNSKDS-FTBFGRRBSA-N	C14H16O10	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O	Quinic acids and derivatives	172.393566
Theogallin|C10834	389.0725468	-1	[M+HCOO]-	LDPLFHGGZNSKDS-FTBFGRRBSA-N	C14H16O10	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O	Quinic acids and derivatives	172.3358238
Trichocarpin|C10835	405.1190825	-1	[M-H]-	QJWRHLSORLOREK-BFMVXSJESA-N	C20H22O9	C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Phenolic glycosides	189.061667
Trichocarpin|C10835	427.1010825	-1	[M+Na-2H]-	QJWRHLSORLOREK-BFMVXSJESA-N	C20H22O9	C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Phenolic glycosides	189.2597339
Trichocarpin|C10835	451.1245825	-1	[M+HCOO]-	QJWRHLSORLOREK-BFMVXSJESA-N	C20H22O9	C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Phenolic glycosides	189.6194929
3,4,3'-Tri-O-methylellagic acid|C10836	343.0459174	-1	[M-H]-	LXEQIOGTMDLLEC-UHFFFAOYSA-N	C17H12O8	COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC	Hydrolyzable tannins	179.7083386
3,4,3'-Tri-O-methylellagic acid|C10836	365.0279174	-1	[M+Na-2H]-	LXEQIOGTMDLLEC-UHFFFAOYSA-N	C17H12O8	COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC	Hydrolyzable tannins	178.9504159
3,4,3'-Tri-O-methylellagic acid|C10836	389.0514174	-1	[M+HCOO]-	LXEQIOGTMDLLEC-UHFFFAOYSA-N	C17H12O8	COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC	Hydrolyzable tannins	178.2559826
Turgorin|C10837	410.0160367	-1	[M-H]-	PCNPDUJUHNLVNS-YANYRWCTSA-M	C13H15O13S	C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O	Phenolic glycosides	179.3171532
Turgorin|C10837	431.9980367	-1	[M+Na-2H]-	PCNPDUJUHNLVNS-YANYRWCTSA-M	C13H15O13S	C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O	Phenolic glycosides	179.1861109
Turgorin|C10837	456.0215367	-1	[M+HCOO]-	PCNPDUJUHNLVNS-YANYRWCTSA-M	C13H15O13S	C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O	Phenolic glycosides	179.179715
Turricolol E|C10838	329.2121951	-1	[M-H]-	SNVNUOWZKGGIRP-ASKQTUSVSA-N	C21H30O3	CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/CO)C	Sesquiterpenoids	185.7094224
Turricolol E|C10838	351.1941951	-1	[M+Na-2H]-	SNVNUOWZKGGIRP-ASKQTUSVSA-N	C21H30O3	CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/CO)C	Sesquiterpenoids	186.4481107
Turricolol E|C10838	375.2176951	-1	[M+HCOO]-	SNVNUOWZKGGIRP-ASKQTUSVSA-N	C21H30O3	CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/CO)C	Sesquiterpenoids	187.4159515
Urushiol III|C10839	315.2329305	-1	[M-H]-	RMTXUPIIESNLPW-AOSYACOCSA-N	C21H32O2	CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O	Catechols	187.4610421
Urushiol III|C10839	337.2149305	-1	[M+Na-2H]-	RMTXUPIIESNLPW-AOSYACOCSA-N	C21H32O2	CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O	Catechols	188.927244
Urushiol III|C10839	361.2384305	-1	[M+HCOO]-	RMTXUPIIESNLPW-AOSYACOCSA-N	C21H32O2	CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O	Catechols	190.694665
Zinniol|C10840	265.1445094	-1	[M-H]-	DUMQPTRUYCCSEZ-UHFFFAOYSA-N	C15H22O4	CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)C	Benzyl alcohols	167.2298212
Zinniol|C10840	287.1265094	-1	[M+Na-2H]-	DUMQPTRUYCCSEZ-UHFFFAOYSA-N	C15H22O4	CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)C	Benzyl alcohols	167.6997881
Zinniol|C10840	311.1500094	-1	[M+HCOO]-	DUMQPTRUYCCSEZ-UHFFFAOYSA-N	C15H22O4	CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)C	Benzyl alcohols	168.3289255
Anatoxin a|C10841	164.1080642	-1	[M-H]-	SGNXVBOIDPPRJJ-UHFFFAOYSA-N	C10H15NO	CC(=O)C1=CCCC2CCC1N2	Anatoxins	139.2465443
Anatoxin a|C10841	186.0900642	-1	[M+Na-2H]-	SGNXVBOIDPPRJJ-UHFFFAOYSA-N	C10H15NO	CC(=O)C1=CCCC2CCC1N2	Anatoxins	140.0661136
Anatoxin a|C10841	210.1135642	-1	[M+HCOO]-	SGNXVBOIDPPRJJ-UHFFFAOYSA-N	C10H15NO	CC(=O)C1=CCCC2CCC1N2	Anatoxins	141.0442607
Apoatropine|C10843	270.1499291	-1	[M-H]-	WPUIZWXOSDVQJU-UHFFFAOYSA-N	C17H21NO2	CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3	Tropane alkaloids	169.5751067
Apoatropine|C10843	292.1319291	-1	[M+Na-2H]-	WPUIZWXOSDVQJU-UHFFFAOYSA-N	C17H21NO2	CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3	Tropane alkaloids	169.5225922
Apoatropine|C10843	316.1554291	-1	[M+HCOO]-	WPUIZWXOSDVQJU-UHFFFAOYSA-N	C17H21NO2	CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3	Tropane alkaloids	169.5862469
Apohyoscine|C10844	284.1291936	-1	[M-H]-	JJNVDCBKBUSUII-SVFSVNPNSA-N	C17H19NO3	CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4	Styrenes	172.1110862
Apohyoscine|C10844	306.1111936	-1	[M+Na-2H]-	JJNVDCBKBUSUII-SVFSVNPNSA-N	C17H19NO3	CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4	Styrenes	171.7153924
Apohyoscine|C10844	330.1346936	-1	[M+HCOO]-	JJNVDCBKBUSUII-SVFSVNPNSA-N	C17H19NO3	CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4	Styrenes	171.4063411
Belladonnine|C10845	541.3071582	-1	[M-H]-	GERIGMSHTUAXSI-KZYONXTKSA-N	C34H42N2O4	CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@@](C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C	Naphthalenecarboxylic acids and derivatives	208.1450488
Belladonnine|C10845	563.2891582	-1	[M+Na-2H]-	GERIGMSHTUAXSI-KZYONXTKSA-N	C34H42N2O4	CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@@](C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C	Naphthalenecarboxylic acids and derivatives	210.2296158
Belladonnine|C10845	587.3126582	-1	[M+HCOO]-	GERIGMSHTUAXSI-KZYONXTKSA-N	C34H42N2O4	CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@@](C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C	Naphthalenecarboxylic acids and derivatives	212.6617917
Bellendine|C10846	204.1029788	-1	[M-H]-	ODQUOOUDMCGJCX-UHFFFAOYSA-N	C12H15NO2	CC1=COC2=C(C1=O)C3CCC(C2)N3C	Cycloheptapyrans	150.9003217
Bellendine|C10846	226.0849788	-1	[M+Na-2H]-	ODQUOOUDMCGJCX-UHFFFAOYSA-N	C12H15NO2	CC1=COC2=C(C1=O)C3CCC(C2)N3C	Cycloheptapyrans	150.9318044
Bellendine|C10846	250.1084788	-1	[M+HCOO]-	ODQUOOUDMCGJCX-UHFFFAOYSA-N	C12H15NO2	CC1=COC2=C(C1=O)C3CCC(C2)N3C	Cycloheptapyrans	151.0631352
Benzoylecgonine|C10847	288.1241082	-1	[M-H]-	GVGYEFKIHJTNQZ-CLRIEMFWSA-N	C16H19NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O	Benzoic acid esters	169.1692692
Benzoylecgonine|C10847	310.1061082	-1	[M+Na-2H]-	GVGYEFKIHJTNQZ-CLRIEMFWSA-N	C16H19NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O	Benzoic acid esters	168.9828838
Benzoylecgonine|C10847	334.1296082	-1	[M+HCOO]-	GVGYEFKIHJTNQZ-CLRIEMFWSA-N	C16H19NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O	Benzoic acid esters	168.8982394
Tropacocaine|C10848	244.134279	-1	[M-H]-	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	C15H19NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3	Benzoic acid esters	162.2722024
Tropacocaine|C10848	266.116279	-1	[M+Na-2H]-	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	C15H19NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3	Benzoic acid esters	162.2255618
Tropacocaine|C10848	290.139779	-1	[M+HCOO]-	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	C15H19NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3	Benzoic acid esters	162.284711
Brugine|C10849	272.078421	-1	[M-H]-	BOJOZZSCQUTEBY-QUBJWBRDSA-N	C12H19NO2S2	CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3	Tropane alkaloids	160.1773077
Brugine|C10849	294.060421	-1	[M+Na-2H]-	BOJOZZSCQUTEBY-QUBJWBRDSA-N	C12H19NO2S2	CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3	Tropane alkaloids	160.3496712
Brugine|C10849	318.083921	-1	[M+HCOO]-	BOJOZZSCQUTEBY-QUBJWBRDSA-N	C12H19NO2S2	CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3	Tropane alkaloids	160.646537
Calystegin A3|C10850	158.0822434	-1	[M-H]-	XOCBOVUINUHZJA-RKXXOXFUSA-N	C7H13NO3	C1CC2([C@@H]([C@@H](CC1N2)O)O)O	Tropane alkaloids	128.462782
Calystegin A3|C10850	180.0642434	-1	[M+Na-2H]-	XOCBOVUINUHZJA-RKXXOXFUSA-N	C7H13NO3	C1CC2([C@@H]([C@@H](CC1N2)O)O)O	Tropane alkaloids	129.3789108
Calystegin A3|C10850	204.0877434	-1	[M+HCOO]-	XOCBOVUINUHZJA-RKXXOXFUSA-N	C7H13NO3	C1CC2([C@@H]([C@@H](CC1N2)O)O)O	Tropane alkaloids	130.4474241
Calystegin B2|C10851	174.077158	-1	[M-H]-	FXFBVZOJVHCEDO-NMACYSKISA-N	C7H13NO4	C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O	Tropane alkaloids	132.2351321
Calystegin B2|C10851	196.059158	-1	[M+Na-2H]-	FXFBVZOJVHCEDO-NMACYSKISA-N	C7H13NO4	C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O	Tropane alkaloids	132.8466884
Calystegin B2|C10851	220.082658	-1	[M+HCOO]-	FXFBVZOJVHCEDO-NMACYSKISA-N	C7H13NO4	C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O	Tropane alkaloids	133.5874322
Cinnamoylcocaine|C10852	328.1554084	-1	[M-H]-	MQIXMJWNEKUAOZ-OSINBPNZSA-N	C19H23NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)/C=C/C3=CC=CC=C3)C(=O)OC	Cinnamic acid esters	181.1533159
Cinnamoylcocaine|C10852	350.1374084	-1	[M+Na-2H]-	MQIXMJWNEKUAOZ-OSINBPNZSA-N	C19H23NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)/C=C/C3=CC=CC=C3)C(=O)OC	Cinnamic acid esters	181.2394193
Cinnamoylcocaine|C10852	374.1609084	-1	[M+HCOO]-	MQIXMJWNEKUAOZ-OSINBPNZSA-N	C19H23NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)/C=C/C3=CC=CC=C3)C(=O)OC	Cinnamic acid esters	181.4693852
Cochlearine|C10853	260.1291936	-1	[M-H]-	OJADCNKLFKWRHJ-UHFFFAOYSA-N	C15H19NO3	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC=C3)O	m-Hydroxybenzoic acid esters	164.5095431
Cochlearine|C10853	282.1111936	-1	[M+Na-2H]-	OJADCNKLFKWRHJ-UHFFFAOYSA-N	C15H19NO3	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC=C3)O	m-Hydroxybenzoic acid esters	164.4122099
Cochlearine|C10853	306.1346936	-1	[M+HCOO]-	OJADCNKLFKWRHJ-UHFFFAOYSA-N	C15H19NO3	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC=C3)O	m-Hydroxybenzoic acid esters	164.4190846
Convolamine|C10854	304.1554084	-1	[M-H]-	AEFPCFUCFQBXDQ-UHFFFAOYSA-N	C17H23NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	P-methoxybenzoic acids and derivatives	175.681208
Convolamine|C10854	326.1374084	-1	[M+Na-2H]-	AEFPCFUCFQBXDQ-UHFFFAOYSA-N	C17H23NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	P-methoxybenzoic acids and derivatives	175.8243253
Convolamine|C10854	350.1609084	-1	[M+HCOO]-	AEFPCFUCFQBXDQ-UHFFFAOYSA-N	C17H23NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	P-methoxybenzoic acids and derivatives	176.1072858
Convoline|C10855	306.1346729	-1	[M-H]-	QKXIPWXFQDIWOM-UHFFFAOYSA-N	C16H21NO5	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC	P-methoxybenzoic acids and derivatives	173.9856585
Convoline|C10855	328.1166729	-1	[M+Na-2H]-	QKXIPWXFQDIWOM-UHFFFAOYSA-N	C16H21NO5	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC	P-methoxybenzoic acids and derivatives	173.999845
Convoline|C10855	352.1401729	-1	[M+HCOO]-	QKXIPWXFQDIWOM-UHFFFAOYSA-N	C16H21NO5	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC	P-methoxybenzoic acids and derivatives	174.1405999
Convolvine|C10856	290.1397583	-1	[M-H]-	HDLNHIIKSUHARQ-UHFFFAOYSA-N	C16H21NO4	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC	P-methoxybenzoic acids and derivatives	171.335339
Convolvine|C10856	312.1217583	-1	[M+Na-2H]-	HDLNHIIKSUHARQ-UHFFFAOYSA-N	C16H21NO4	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC	P-methoxybenzoic acids and derivatives	171.3307538
Convolvine|C10856	336.1452583	-1	[M+HCOO]-	HDLNHIIKSUHARQ-UHFFFAOYSA-N	C16H21NO4	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC	P-methoxybenzoic acids and derivatives	171.4473665
Darlingine|C10857	218.1186289	-1	[M-H]-	WBTZDCUVPGAROE-UHFFFAOYSA-N	C13H17NO2	CC1=C(OC2=C(C1=O)C3CCC(C2)N3C)C	Cycloheptapyrans	156.9015527
Darlingine|C10857	240.1006289	-1	[M+Na-2H]-	WBTZDCUVPGAROE-UHFFFAOYSA-N	C13H17NO2	CC1=C(OC2=C(C1=O)C3CCC(C2)N3C)C	Cycloheptapyrans	156.8949725
Darlingine|C10857	264.1241289	-1	[M+HCOO]-	WBTZDCUVPGAROE-UHFFFAOYSA-N	C13H17NO2	CC1=C(OC2=C(C1=O)C3CCC(C2)N3C)C	Cycloheptapyrans	156.9936913
Ecgonine|C10858	184.0978935	-1	[M-H]-	PHMBVCPLDPDESM-RLXKETGRSA-N	C9H15NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)O	Tropane alkaloids	140.1505069
Ecgonine|C10858	206.0798935	-1	[M+Na-2H]-	PHMBVCPLDPDESM-RLXKETGRSA-N	C9H15NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)O	Tropane alkaloids	140.7665847
Ecgonine|C10858	230.1033935	-1	[M+HCOO]-	PHMBVCPLDPDESM-RLXKETGRSA-N	C9H15NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)O	Tropane alkaloids	141.5213776
Knightinol|C10859	288.1604938	-1	[M-H]-	RNAIYSUVIULACI-ZPSGRKDYSA-N	C17H23NO3	CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C	Tropane alkaloids	174.6260917
Knightinol|C10859	310.1424938	-1	[M+Na-2H]-	RNAIYSUVIULACI-ZPSGRKDYSA-N	C17H23NO3	CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C	Tropane alkaloids	174.6697374
Knightinol|C10859	334.1659938	-1	[M+HCOO]-	RNAIYSUVIULACI-ZPSGRKDYSA-N	C17H23NO3	CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C	Tropane alkaloids	174.8475849
Littorine|C10860	288.1604938	-1	[M-H]-	FNRXUEYLFZLOEZ-LGGPCSOHSA-N	C17H23NO3	CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O	Tropane alkaloids	173.0957587
Littorine|C10860	310.1424938	-1	[M+Na-2H]-	FNRXUEYLFZLOEZ-LGGPCSOHSA-N	C17H23NO3	CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O	Tropane alkaloids	173.1619364
Littorine|C10860	334.1659938	-1	[M+HCOO]-	FNRXUEYLFZLOEZ-LGGPCSOHSA-N	C17H23NO3	CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O	Tropane alkaloids	173.3630905
Meteloidine|C10861	254.1397583	-1	[M-H]-	YZFJTFVPCWEPND-JHOCIBHQSA-N	C13H21NO4	C/C=C(\C)/C(=O)OC1CC2[C@@H]([C@@H](C(C1)N2C)O)O	Tropane alkaloids	161.4656681
Meteloidine|C10861	276.1217583	-1	[M+Na-2H]-	YZFJTFVPCWEPND-JHOCIBHQSA-N	C13H21NO4	C/C=C(\C)/C(=O)OC1CC2[C@@H]([C@@H](C(C1)N2C)O)O	Tropane alkaloids	161.8302416
Meteloidine|C10861	300.1452583	-1	[M+HCOO]-	YZFJTFVPCWEPND-JHOCIBHQSA-N	C13H21NO4	C/C=C(\C)/C(=O)OC1CC2[C@@H]([C@@H](C(C1)N2C)O)O	Tropane alkaloids	162.3358211
Norhyoscyamine|C10862	274.1448437	-1	[M-H]-	ATKYNAZQGVYHIB-MLGYPOCJSA-N	C16H21NO3	C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3	Tropane alkaloids	167.8291991
Norhyoscyamine|C10862	296.1268437	-1	[M+Na-2H]-	ATKYNAZQGVYHIB-MLGYPOCJSA-N	C16H21NO3	C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3	Tropane alkaloids	167.7085665
Norhyoscyamine|C10862	320.1503437	-1	[M+HCOO]-	ATKYNAZQGVYHIB-MLGYPOCJSA-N	C16H21NO3	C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3	Tropane alkaloids	167.6966977
Phyllalbine|C10863	290.1397583	-1	[M-H]-	OZKTVDIYALBSMA-UHFFFAOYSA-N	C16H21NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC	M-methoxybenzoic acids and derivatives	171.2988627
Phyllalbine|C10863	312.1217583	-1	[M+Na-2H]-	OZKTVDIYALBSMA-UHFFFAOYSA-N	C16H21NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC	M-methoxybenzoic acids and derivatives	171.2919906
Phyllalbine|C10863	336.1452583	-1	[M+HCOO]-	OZKTVDIYALBSMA-UHFFFAOYSA-N	C16H21NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC	M-methoxybenzoic acids and derivatives	171.4060952
Physoperuvine|C10864	140.1080642	-1	[M-H]-	BKWVNPXVPQOROM-UHFFFAOYSA-N	C8H15NO	CN1C2CCCC1(CC2)O	Tropane alkaloids	130.0867432
Physoperuvine|C10864	162.0900642	-1	[M+Na-2H]-	BKWVNPXVPQOROM-UHFFFAOYSA-N	C8H15NO	CN1C2CCCC1(CC2)O	Tropane alkaloids	131.5132669
Physoperuvine|C10864	186.1135642	-1	[M+HCOO]-	BKWVNPXVPQOROM-UHFFFAOYSA-N	C8H15NO	CN1C2CCCC1(CC2)O	Tropane alkaloids	133.1383291
Pseudopelletierine|C10865	152.1080642	-1	[M-H]-	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	C9H15NO	CN1C2CCCC1CC(=O)C2	Piperidinones	135.6139799
Pseudopelletierine|C10865	174.0900642	-1	[M+Na-2H]-	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	C9H15NO	CN1C2CCCC1CC(=O)C2	Piperidinones	136.7546158
Pseudopelletierine|C10865	198.1135642	-1	[M+HCOO]-	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	C9H15NO	CN1C2CCCC1CC(=O)C2	Piperidinones	138.0752024
Scopoline|C10866	154.0873288	-1	[M-H]-	MEGPURSNXMUDAE-IKTQEEBSSA-N	C8H13NO2	CN1C2CC3CC1C([C@H]2O)O3	1,4-oxazepines	132.6919122
Scopoline|C10866	176.0693288	-1	[M+Na-2H]-	MEGPURSNXMUDAE-IKTQEEBSSA-N	C8H13NO2	CN1C2CC3CC1C([C@H]2O)O3	1,4-oxazepines	133.3985792
Scopoline|C10866	200.0928288	-1	[M+HCOO]-	MEGPURSNXMUDAE-IKTQEEBSSA-N	C8H13NO2	CN1C2CC3CC1C([C@H]2O)O3	1,4-oxazepines	134.2409139
Strobamine|C10867	268.134279	-1	[M-H]-	SMCUGCCLJBVSAQ-PIMMBPRGSA-N	C17H19NO2	CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)C4=CC=CC=C4	Dihydropyranones	173.210891
Strobamine|C10867	290.116279	-1	[M+Na-2H]-	SMCUGCCLJBVSAQ-PIMMBPRGSA-N	C17H19NO2	CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)C4=CC=CC=C4	Dihydropyranones	172.8956725
Strobamine|C10867	314.139779	-1	[M+HCOO]-	SMCUGCCLJBVSAQ-PIMMBPRGSA-N	C17H19NO2	CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)C4=CC=CC=C4	Dihydropyranones	172.6821381
Tigloidine|C10868	222.1499291	-1	[M-H]-	UVHGSMZRSVGWDJ-RUDMXATFSA-N	C13H21NO2	C/C=C(\C)/C(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	156.6386423
Tigloidine|C10868	244.1319291	-1	[M+Na-2H]-	UVHGSMZRSVGWDJ-RUDMXATFSA-N	C13H21NO2	C/C=C(\C)/C(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	157.2049035
Tigloidine|C10868	268.1554291	-1	[M+HCOO]-	UVHGSMZRSVGWDJ-RUDMXATFSA-N	C13H21NO2	C/C=C(\C)/C(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	157.9246502
Valeroidine|C10869	240.1604938	-1	[M-H]-	APLLVFVOTXZBFO-RUJICJSRSA-N	C13H23NO3	CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O	Tropane alkaloids	159.9269847
Valeroidine|C10869	262.1424938	-1	[M+Na-2H]-	APLLVFVOTXZBFO-RUJICJSRSA-N	C13H23NO3	CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O	Tropane alkaloids	160.4421405
Valeroidine|C10869	286.1659938	-1	[M+HCOO]-	APLLVFVOTXZBFO-RUJICJSRSA-N	C13H23NO3	CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O	Tropane alkaloids	161.1108657
Phyllanthostatin A|C10870	585.1613413	-1	[M-H]-	KQSAUOPDQAYSSQ-GPXXLQEOSA-N	C29H30O13	CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Arylnaphthalene lignans	227.5410083
Phyllanthostatin A|C10870	607.1433413	-1	[M+Na-2H]-	KQSAUOPDQAYSSQ-GPXXLQEOSA-N	C29H30O13	CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Arylnaphthalene lignans	229.3317021
Phyllanthostatin A|C10870	631.1668413	-1	[M+HCOO]-	KQSAUOPDQAYSSQ-GPXXLQEOSA-N	C29H30O13	CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Arylnaphthalene lignans	231.4379477
Picropodophyllin|C10871	413.1241678	-1	[M-H]-	YJGVMLPVUAXIQN-BCVBHCCTSA-N	C22H22O8	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3C(COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O	Podophyllotoxins	199.4304676
Picropodophyllin|C10871	435.1061678	-1	[M+Na-2H]-	YJGVMLPVUAXIQN-BCVBHCCTSA-N	C22H22O8	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3C(COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O	Podophyllotoxins	199.4468822
Picropodophyllin|C10871	459.1296678	-1	[M+HCOO]-	YJGVMLPVUAXIQN-BCVBHCCTSA-N	C22H22O8	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3C(COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O	Podophyllotoxins	199.6153955
Plicatic acid|C10873	421.1139971	-1	[M-H]-	PGFBYAIGHPJFFJ-PWIZWCRZSA-N	C20H22O10	COC1=CC(=CC(=C1O)O)[C@H]2C3=CC(=C(C=C3C[C@]([C@@]2(C(=O)O)O)(CO)O)OC)O	9,9p-dihydroxyaryltetralin lignans	195.9213922
Plicatic acid|C10873	443.0959971	-1	[M+Na-2H]-	PGFBYAIGHPJFFJ-PWIZWCRZSA-N	C20H22O10	COC1=CC(=CC(=C1O)O)[C@H]2C3=CC(=C(C=C3C[C@]([C@@]2(C(=O)O)O)(CO)O)OC)O	9,9p-dihydroxyaryltetralin lignans	196.2944316
Plicatic acid|C10873	467.1194971	-1	[M+HCOO]-	PGFBYAIGHPJFFJ-PWIZWCRZSA-N	C20H22O10	COC1=CC(=CC(=C1O)O)[C@H]2C3=CC(=C(C=C3C[C@]([C@@]2(C(=O)O)O)(CO)O)OC)O	9,9p-dihydroxyaryltetralin lignans	196.850791
Podophyllotoxone|C10875	411.1085178	-1	[M-H]-	ISCQYPPCSYRZOT-BKTGTZMESA-N	C22H20O8	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5	Lignan lactones	199.0584403
Podophyllotoxone|C10875	433.0905178	-1	[M+Na-2H]-	ISCQYPPCSYRZOT-BKTGTZMESA-N	C22H20O8	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5	Lignan lactones	198.8889382
Podophyllotoxone|C10875	457.1140178	-1	[M+HCOO]-	ISCQYPPCSYRZOT-BKTGTZMESA-N	C22H20O8	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5	Lignan lactones	198.8539761
Podorhizol beta-D-glucoside|C10876	577.1926414	-1	[M-H]-	IETDTZKBVWFSKR-XYEVPOBGSA-N	C28H34O13	COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Lignan glycosides	229.0220301
Podorhizol beta-D-glucoside|C10876	599.1746414	-1	[M+Na-2H]-	IETDTZKBVWFSKR-XYEVPOBGSA-N	C28H34O13	COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Lignan glycosides	231.2046378
Podorhizol beta-D-glucoside|C10876	623.1981414	-1	[M+HCOO]-	IETDTZKBVWFSKR-XYEVPOBGSA-N	C28H34O13	COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	Lignan glycosides	233.7438239
Prostalidin A|C10877	393.0615675	-1	[M-H]-	SPDGJRPFXFRCMO-UHFFFAOYSA-N	C21H14O8	COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2	Arylnaphthalene lignans	191.9572841
Prostalidin A|C10877	415.0435675	-1	[M+Na-2H]-	SPDGJRPFXFRCMO-UHFFFAOYSA-N	C21H14O8	COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2	Arylnaphthalene lignans	191.0193211
Prostalidin A|C10877	439.0670675	-1	[M+HCOO]-	SPDGJRPFXFRCMO-UHFFFAOYSA-N	C21H14O8	COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2	Arylnaphthalene lignans	190.1415686
Randainol|C10878	281.1182946	-1	[M-H]-	OUJJWPMPNAGHRR-HWKANZROSA-N	C18H18O3	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/CO)O	Biphenyls and derivatives	169.3815263
Randainol|C10878	303.1002946	-1	[M+Na-2H]-	OUJJWPMPNAGHRR-HWKANZROSA-N	C18H18O3	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/CO)O	Biphenyls and derivatives	169.1027325
Randainol|C10878	327.1237946	-1	[M+HCOO]-	OUJJWPMPNAGHRR-HWKANZROSA-N	C18H18O3	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/CO)O	Biphenyls and derivatives	168.9336653
Saucernetin|C10879	371.1863742	-1	[M-H]-	JLJAVUZBHSLLJL-HCIHMXRSSA-N	C22H28O5	C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	7,7'-epoxylignans	197.6367993
Saucernetin|C10879	393.1683742	-1	[M+Na-2H]-	JLJAVUZBHSLLJL-HCIHMXRSSA-N	C22H28O5	C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	7,7'-epoxylignans	198.2250538
Saucernetin|C10879	417.1918742	-1	[M+HCOO]-	JLJAVUZBHSLLJL-HCIHMXRSSA-N	C22H28O5	C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	7,7'-epoxylignans	199.0249498
Savinin|C10880	351.0873884	-1	[M-H]-	CMJGAYUQSLJSCR-ULIPXBITSA-N	C20H16O6	C1[C@@H](/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5	Dibenzylbutyrolactone lignans	186.6721304
Savinin|C10880	373.0693884	-1	[M+Na-2H]-	CMJGAYUQSLJSCR-ULIPXBITSA-N	C20H16O6	C1[C@@H](/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5	Dibenzylbutyrolactone lignans	186.0184037
Savinin|C10880	397.0928884	-1	[M+HCOO]-	CMJGAYUQSLJSCR-ULIPXBITSA-N	C20H16O6	C1[C@@H](/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5	Dibenzylbutyrolactone lignans	185.4543769
Schisantherin A|C10881	535.1973329	-1	[M-H]-	UFCGDBKFOKKVAC-DSASHONVSA-N	C30H32O9	C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3	Hydrolyzable tannins	228.0868816
Schisantherin A|C10881	557.1793329	-1	[M+Na-2H]-	UFCGDBKFOKKVAC-DSASHONVSA-N	C30H32O9	C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3	Hydrolyzable tannins	229.1691862
Schisantherin A|C10881	581.2028329	-1	[M+HCOO]-	UFCGDBKFOKKVAC-DSASHONVSA-N	C30H32O9	C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3	Hydrolyzable tannins	230.5082906
Sesamin|C10882	353.1030384	-1	[M-H]-	PEYUIKBAABKQKQ-AFHBHXEDSA-N	C20H18O6	C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6	Furanoid lignans	189.4300656
Sesamin|C10882	375.0850384	-1	[M+Na-2H]-	PEYUIKBAABKQKQ-AFHBHXEDSA-N	C20H18O6	C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6	Furanoid lignans	188.9182157
Sesamin|C10882	399.1085384	-1	[M+HCOO]-	PEYUIKBAABKQKQ-AFHBHXEDSA-N	C20H18O6	C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6	Furanoid lignans	188.5101857
Sesamolinol|C10883	371.1136031	-1	[M-H]-	OJVGWDJIYBTWDS-AFHBHXEDSA-N	C20H20O7	COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O	Methoxyphenols	189.0825446
Sesamolinol|C10883	393.0956031	-1	[M+Na-2H]-	OJVGWDJIYBTWDS-AFHBHXEDSA-N	C20H20O7	COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O	Methoxyphenols	188.7562375
Sesamolinol|C10883	417.1191031	-1	[M+HCOO]-	OJVGWDJIYBTWDS-AFHBHXEDSA-N	C20H20O7	COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O	Methoxyphenols	188.5457001
Sesartemin|C10884	429.155468	-1	[M-H]-	DHWUVPPRBIJJKS-VUEDXXQZSA-N	C23H26O8	COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)OC	Furanoid lignans	206.3362071
Sesartemin|C10884	451.137468	-1	[M+Na-2H]-	DHWUVPPRBIJJKS-VUEDXXQZSA-N	C23H26O8	COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)OC	Furanoid lignans	206.9763958
Sesartemin|C10884	475.160968	-1	[M+HCOO]-	DHWUVPPRBIJJKS-VUEDXXQZSA-N	C23H26O8	COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)OC	Furanoid lignans	207.8364483
Simplexoside|C10885	517.171512	-1	[M-H]-	USVLFVSHBLNSOC-WMYFGKAISA-N	C26H30O11	COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O	Lignan glycosides	214.46656
Simplexoside|C10885	539.153512	-1	[M+Na-2H]-	USVLFVSHBLNSOC-WMYFGKAISA-N	C26H30O11	COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O	Lignan glycosides	215.9893385
Simplexoside|C10885	563.177012	-1	[M+HCOO]-	USVLFVSHBLNSOC-WMYFGKAISA-N	C26H30O11	COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O	Lignan glycosides	217.8148099
Steganacin|C10886	455.1347325	-1	[M-H]-	XJTXBUKLGQCZHC-XFQAVAEZSA-N	C24H24O9	CC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC	Lignan lactones	207.8099037
Steganacin|C10886	477.1167325	-1	[M+Na-2H]-	XJTXBUKLGQCZHC-XFQAVAEZSA-N	C24H24O9	CC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC	Lignan lactones	208.1164069
Steganacin|C10886	501.1402325	-1	[M+HCOO]-	XJTXBUKLGQCZHC-XFQAVAEZSA-N	C24H24O9	CC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC	Lignan lactones	208.6030406
Styraxin|C10887	369.0979531	-1	[M-H]-	ADTULSGZUFJGNI-WSFKTYETSA-N	C20H18O7	COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O	Lignan lactones	190.6943547
Styraxin|C10887	391.0799531	-1	[M+Na-2H]-	ADTULSGZUFJGNI-WSFKTYETSA-N	C20H18O7	COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O	Lignan lactones	190.3915485
Styraxin|C10887	415.1034531	-1	[M+HCOO]-	ADTULSGZUFJGNI-WSFKTYETSA-N	C20H18O7	COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O	Lignan lactones	190.2133159
Surinamensin|C10888	387.1812888	-1	[M-H]-	LNEPYGTUEWFPKT-BUNWUOFNSA-N	C22H28O6	C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC	Lignans, neolignans and related compounds	199.3186781
Surinamensin|C10888	409.1632888	-1	[M+Na-2H]-	LNEPYGTUEWFPKT-BUNWUOFNSA-N	C22H28O6	C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC	Lignans, neolignans and related compounds	199.8850713
Surinamensin|C10888	433.1867888	-1	[M+HCOO]-	LNEPYGTUEWFPKT-BUNWUOFNSA-N	C22H28O6	C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC	Lignans, neolignans and related compounds	200.6513523
(+)-Syringaresinol|C10889	417.155468	-1	[M-H]-	KOWMJRJXZMEZLD-HCIHMXRSSA-N	C22H26O8	COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC	Furanoid lignans	203.1293677
(+)-Syringaresinol|C10889	439.137468	-1	[M+Na-2H]-	KOWMJRJXZMEZLD-HCIHMXRSSA-N	C22H26O8	COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC	Furanoid lignans	203.8006704
(+)-Syringaresinol|C10889	463.160968	-1	[M+HCOO]-	KOWMJRJXZMEZLD-HCIHMXRSSA-N	C22H26O8	COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC	Furanoid lignans	204.6926454
(+)-Syringaresinol O-beta-D-glucoside|C10890	579.2082915	-1	[M-H]-	WEKCEGQSIIQPAQ-IRBNZIFYSA-N	C28H36O13	COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC	Lignan glycosides	228.2792162
(+)-Syringaresinol O-beta-D-glucoside|C10890	601.1902915	-1	[M+Na-2H]-	WEKCEGQSIIQPAQ-IRBNZIFYSA-N	C28H36O13	COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC	Lignan glycosides	230.8494808
(+)-Syringaresinol O-beta-D-glucoside|C10890	625.2137915	-1	[M+HCOO]-	WEKCEGQSIIQPAQ-IRBNZIFYSA-N	C28H36O13	COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC	Lignan glycosides	233.8111348
Trachelogenin|C10891	387.1449033	-1	[M-H]-	YFVZKLQNMNKWSB-BTYIYWSLSA-N	C21H24O7	COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OC	Dibenzylbutyrolactone lignans	195.8091237
Trachelogenin|C10891	409.1269033	-1	[M+Na-2H]-	YFVZKLQNMNKWSB-BTYIYWSLSA-N	C21H24O7	COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OC	Dibenzylbutyrolactone lignans	196.2540294
Trachelogenin|C10891	433.1504033	-1	[M+HCOO]-	YFVZKLQNMNKWSB-BTYIYWSLSA-N	C21H24O7	COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OC	Dibenzylbutyrolactone lignans	196.8965822
Schizandrin C|C10893	383.1499887	-1	[M-H]-	HTBWBWWADZJXID-TXEJJXNPSA-N	C22H24O6	C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3	Hydrolyzable tannins	197.4834969
Schizandrin C|C10893	405.1319887	-1	[M+Na-2H]-	HTBWBWWADZJXID-TXEJJXNPSA-N	C22H24O6	C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3	Hydrolyzable tannins	197.1516561
Schizandrin C|C10893	429.1554887	-1	[M+HCOO]-	HTBWBWWADZJXID-TXEJJXNPSA-N	C22H24O6	C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3	Hydrolyzable tannins	196.9350073
Yangambin|C10894	445.1867682	-1	[M-H]-	HRLFUIXSXUASEX-RZTYQLBFSA-N	C24H30O8	COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC	Furanoid lignans	211.2719911
Yangambin|C10894	467.1687682	-1	[M+Na-2H]-	HRLFUIXSXUASEX-RZTYQLBFSA-N	C24H30O8	COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC	Furanoid lignans	212.4637225
Yangambin|C10894	491.1922682	-1	[M+HCOO]-	HRLFUIXSXUASEX-RZTYQLBFSA-N	C24H30O8	COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC	Furanoid lignans	213.9275653
Azafenidin|C10895	336.0311821	-1	[M-H]-	XOEMATDHVZOBSG-UHFFFAOYSA-N	C15H13Cl2N3O2	C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl	Phenyl-1,2,4-triazoles	171.8336966
Azafenidin|C10895	358.0131821	-1	[M+Na-2H]-	XOEMATDHVZOBSG-UHFFFAOYSA-N	C15H13Cl2N3O2	C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl	Phenyl-1,2,4-triazoles	171.2913067
Azafenidin|C10895	382.0366821	-1	[M+HCOO]-	XOEMATDHVZOBSG-UHFFFAOYSA-N	C15H13Cl2N3O2	C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl	Phenyl-1,2,4-triazoles	170.8218749
Benomyl|C10896	289.1305906	-1	[M-H]-	RIOXQFHNBCKOKP-UHFFFAOYSA-N	C14H18N4O3	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC	2-benzimidazolylcarbamic acid esters	168.7995962
Benomyl|C10896	311.1125906	-1	[M+Na-2H]-	RIOXQFHNBCKOKP-UHFFFAOYSA-N	C14H18N4O3	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC	2-benzimidazolylcarbamic acid esters	168.8469536
Benomyl|C10896	335.1360906	-1	[M+HCOO]-	RIOXQFHNBCKOKP-UHFFFAOYSA-N	C14H18N4O3	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC	2-benzimidazolylcarbamic acid esters	169.0144763
Carbendazim|C10897	190.0621766	-1	[M-H]-	TWFZGCMQGLPBSX-UHFFFAOYSA-N	C9H9N3O2	COC(=O)NC1=NC2=CC=CC=C2N1	2-benzimidazolylcarbamic acid esters	141.7850331
Carbendazim|C10897	212.0441766	-1	[M+Na-2H]-	TWFZGCMQGLPBSX-UHFFFAOYSA-N	C9H9N3O2	COC(=O)NC1=NC2=CC=CC=C2N1	2-benzimidazolylcarbamic acid esters	142.0554738
Carbendazim|C10897	236.0676766	-1	[M+HCOO]-	TWFZGCMQGLPBSX-UHFFFAOYSA-N	C9H9N3O2	COC(=O)NC1=NC2=CC=CC=C2N1	2-benzimidazolylcarbamic acid esters	142.4322931
2-Benzimidazolylguanidine|C10898	174.0784954	-1	[M-H]-	JJWCTKUQWXYIIU-UHFFFAOYSA-N	C8H9N5	C1=CC=C2C(=C1)NC(=N2)N=C(N)N	Benzimidazoles	137.2974957
2-Benzimidazolylguanidine|C10898	196.0604954	-1	[M+Na-2H]-	JJWCTKUQWXYIIU-UHFFFAOYSA-N	C8H9N5	C1=CC=C2C(=C1)NC(=N2)N=C(N)N	Benzimidazoles	137.7752079
2-Benzimidazolylguanidine|C10898	220.0839954	-1	[M+HCOO]-	JJWCTKUQWXYIIU-UHFFFAOYSA-N	C8H9N5	C1=CC=C2C(=C1)NC(=N2)N=C(N)N	Benzimidazoles	138.3730048
Allophanic acid methyl ester|C10899	117.0305421	-1	[M-H]-	ICYIIEFSHYSYRV-UHFFFAOYSA-N	C3H6N2O3	COC(=O)NC(=O)N	Methylcarbamates	123.6027087
Allophanic acid methyl ester|C10899	139.0125421	-1	[M+Na-2H]-	ICYIIEFSHYSYRV-UHFFFAOYSA-N	C3H6N2O3	COC(=O)NC(=O)N	Methylcarbamates	127.0324298
Allophanic acid methyl ester|C10899	163.0360421	-1	[M+HCOO]-	ICYIIEFSHYSYRV-UHFFFAOYSA-N	C3H6N2O3	COC(=O)NC(=O)N	Methylcarbamates	130.8169503
Methyl oxalate|C10900	117.0193087	-1	[M-H]-	LOMVENUNSWAXEN-UHFFFAOYSA-N	C4H6O4	COC(=O)C(=O)OC	Dicarboxylic acids and derivatives	124.2049972
Methyl oxalate|C10900	139.0013087	-1	[M+Na-2H]-	LOMVENUNSWAXEN-UHFFFAOYSA-N	C4H6O4	COC(=O)C(=O)OC	Dicarboxylic acids and derivatives	127.5549243
Methyl oxalate|C10900	163.0248087	-1	[M+HCOO]-	LOMVENUNSWAXEN-UHFFFAOYSA-N	C4H6O4	COC(=O)C(=O)OC	Dicarboxylic acids and derivatives	131.2571903
2-Aminobenzimidazole|C10901	132.0566973	-1	[M-H]-	JWYUFVNJZUSCSM-UHFFFAOYSA-N	C7H7N3	C1=CC=C2C(=C1)NC(=N2)N	Benzimidazoles	124.829107
2-Aminobenzimidazole|C10901	154.0386973	-1	[M+Na-2H]-	JWYUFVNJZUSCSM-UHFFFAOYSA-N	C7H7N3	C1=CC=C2C(=C1)NC(=N2)N	Benzimidazoles	126.0504018
2-Aminobenzimidazole|C10901	178.0621973	-1	[M+HCOO]-	JWYUFVNJZUSCSM-UHFFFAOYSA-N	C7H7N3	C1=CC=C2C(=C1)NC(=N2)N	Benzimidazoles	127.4448337
Methyl 5-hydroxy-2-benzimidazole carbamate|C10902	206.0570912	-1	[M-H]-	UINGPWWYGSJYAY-UHFFFAOYSA-N	C9H9N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)O	Benzimidazoles	145.6290366
Methyl 5-hydroxy-2-benzimidazole carbamate|C10902	228.0390912	-1	[M+Na-2H]-	UINGPWWYGSJYAY-UHFFFAOYSA-N	C9H9N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)O	Benzimidazoles	145.7502403
Methyl 5-hydroxy-2-benzimidazole carbamate|C10902	252.0625912	-1	[M+HCOO]-	UINGPWWYGSJYAY-UHFFFAOYSA-N	C9H9N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)O	Benzimidazoles	145.9689972
Cinmethylin|C10903	273.1859803	-1	[M-H]-	QMTNOLKHSWIQBE-FGTMMUONSA-N	C18H26O2	CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C	Bicyclic monoterpenoids	175.554342
Cinmethylin|C10903	295.1679803	-1	[M+Na-2H]-	QMTNOLKHSWIQBE-FGTMMUONSA-N	C18H26O2	CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C	Bicyclic monoterpenoids	175.5762323
Cinmethylin|C10903	319.1914803	-1	[M+HCOO]-	QMTNOLKHSWIQBE-FGTMMUONSA-N	C18H26O2	CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C	Bicyclic monoterpenoids	175.7263555
Cloransulam-methyl|C10907	428.0236955	-1	[M-H]-	BIKACRYIQSLICJ-UHFFFAOYSA-N	C15H13ClFN5O5S	CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F	Benzoic acid esters	186.0334649
Cloransulam-methyl|C10907	450.0056955	-1	[M+Na-2H]-	BIKACRYIQSLICJ-UHFFFAOYSA-N	C15H13ClFN5O5S	CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F	Benzoic acid esters	185.72389
Cloransulam-methyl|C10907	474.0291955	-1	[M+HCOO]-	BIKACRYIQSLICJ-UHFFFAOYSA-N	C15H13ClFN5O5S	CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F	Benzoic acid esters	185.5234601
Fluthiacet-methyl|C10908	402.0154394	-1	[M-H]-	ZCNQYNHDVRPZIH-UHFFFAOYSA-N	C15H15ClFN3O3S2	COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl	Aryl thioethers	179.1056609
Fluthiacet-methyl|C10908	423.9974394	-1	[M+Na-2H]-	ZCNQYNHDVRPZIH-UHFFFAOYSA-N	C15H15ClFN3O3S2	COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl	Aryl thioethers	178.8677313
Fluthiacet-methyl|C10908	448.0209394	-1	[M+HCOO]-	ZCNQYNHDVRPZIH-UHFFFAOYSA-N	C15H15ClFN3O3S2	COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl	Aryl thioethers	178.7405455
Methabenzthiazuron|C10909	220.0549831	-1	[M-H]-	RRVIAQKBTUQODI-UHFFFAOYSA-N	C10H11N3OS	CNC(=O)N(C)C1=NC2=CC=CC=C2S1	Benzothiazoles	149.1611388
Methabenzthiazuron|C10909	242.0369831	-1	[M+Na-2H]-	RRVIAQKBTUQODI-UHFFFAOYSA-N	C10H11N3OS	CNC(=O)N(C)C1=NC2=CC=CC=C2S1	Benzothiazoles	149.4361517
Methabenzthiazuron|C10909	266.0604831	-1	[M+HCOO]-	RRVIAQKBTUQODI-UHFFFAOYSA-N	C10H11N3OS	CNC(=O)N(C)C1=NC2=CC=CC=C2S1	Benzothiazoles	149.8265442
2-Methylthiobenzothiazole|C10910	179.9946913	-1	[M-H]-	UTBVIMLZIRIFFR-UHFFFAOYSA-N	C8H7NS2	CSC1=NC2=CC=CC=C2S1	Benzothiazoles	133.3459072
2-Methylthiobenzothiazole|C10910	201.9766913	-1	[M+Na-2H]-	UTBVIMLZIRIFFR-UHFFFAOYSA-N	C8H7NS2	CSC1=NC2=CC=CC=C2S1	Benzothiazoles	134.1559912
2-Methylthiobenzothiazole|C10910	226.0001913	-1	[M+HCOO]-	UTBVIMLZIRIFFR-UHFFFAOYSA-N	C8H7NS2	CSC1=NC2=CC=CC=C2S1	Benzothiazoles	135.1125885
Bromacil|C10911	259.0087399	-1	[M-H]-	CTSLUCNDVMMDHG-UHFFFAOYSA-N	C9H13BrN2O2	CCC(C)N1C(=O)C(=C(NC1=O)C)Br	Halopyrimidines	150.9364276
Bromacil|C10911	280.9907399	-1	[M+Na-2H]-	CTSLUCNDVMMDHG-UHFFFAOYSA-N	C9H13BrN2O2	CCC(C)N1C(=O)C(=C(NC1=O)C)Br	Halopyrimidines	152.0699123
Bromacil|C10911	305.0142399	-1	[M+HCOO]-	CTSLUCNDVMMDHG-UHFFFAOYSA-N	C9H13BrN2O2	CCC(C)N1C(=O)C(=C(NC1=O)C)Br	Halopyrimidines	153.3972861
Buprofezin|C10912	304.1488835	-1	[M-H]-	PRLVTUNWOQKEAI-UHFFFAOYSA-N	C16H23N3OS	CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2	Thiadiazinanes	175.5363944
Buprofezin|C10912	326.1308835	-1	[M+Na-2H]-	PRLVTUNWOQKEAI-UHFFFAOYSA-N	C16H23N3OS	CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2	Thiadiazinanes	175.6434005
Buprofezin|C10912	350.1543835	-1	[M+HCOO]-	PRLVTUNWOQKEAI-UHFFFAOYSA-N	C16H23N3OS	CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2	Thiadiazinanes	175.8808915
Cycloxydim|C10913	324.1638649	-1	[M-H]-	HAHCNFVGRVWFIP-UHFFFAOYSA-N	C17H27NO3S	CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC	Thianes	185.0701193
Cycloxydim|C10913	346.1458649	-1	[M+Na-2H]-	HAHCNFVGRVWFIP-UHFFFAOYSA-N	C17H27NO3S	CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC	Thianes	185.7538181
Cycloxydim|C10913	370.1693649	-1	[M+HCOO]-	HAHCNFVGRVWFIP-UHFFFAOYSA-N	C17H27NO3S	CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC	Thianes	186.6460852
Cyprodinil|C10914	224.1192976	-1	[M-H]-	HAORKNGNJCEJBX-UHFFFAOYSA-N	C14H15N3	CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3	Aniline and substituted anilines	157.6372157
Cyprodinil|C10914	246.1012976	-1	[M+Na-2H]-	HAORKNGNJCEJBX-UHFFFAOYSA-N	C14H15N3	CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3	Aniline and substituted anilines	157.1888519
Cyprodinil|C10914	270.1247976	-1	[M+HCOO]-	HAORKNGNJCEJBX-UHFFFAOYSA-N	C14H15N3	CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3	Aniline and substituted anilines	156.8028935
Bispyribac|C10915	429.1051637	-1	[M-H]-	RYVIXQCRCQLFCM-UHFFFAOYSA-N	C19H18N4O8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC	Diarylethers	199.0282667
Bispyribac|C10915	451.0871637	-1	[M+Na-2H]-	RYVIXQCRCQLFCM-UHFFFAOYSA-N	C19H18N4O8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC	Diarylethers	198.8678508
Bispyribac|C10915	475.1106637	-1	[M+HCOO]-	RYVIXQCRCQLFCM-UHFFFAOYSA-N	C19H18N4O8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC	Diarylethers	198.8358108
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol|C10916	166.0985621	-1	[M-H]-	MUEHLDAHWSCFAG-UHFFFAOYSA-N	C8H13N3O	CC1=C(NC(=NC1=O)N(C)C)C	Dialkylarylamines	136.777875
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol|C10916	188.0805621	-1	[M+Na-2H]-	MUEHLDAHWSCFAG-UHFFFAOYSA-N	C8H13N3O	CC1=C(NC(=NC1=O)N(C)C)C	Dialkylarylamines	138.0882976
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol|C10916	212.1040621	-1	[M+HCOO]-	MUEHLDAHWSCFAG-UHFFFAOYSA-N	C8H13N3O	CC1=C(NC(=NC1=O)N(C)C)C	Dialkylarylamines	139.5940398
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane|C10917	243.9422044	-1	[M-H]-	KKJUPNGICOCCDW-UHFFFAOYSA-N	C5H11NS5	CN(C)C1CSSSSSC1	Trialkylamines	142.4248186
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane|C10917	265.9242044	-1	[M+Na-2H]-	KKJUPNGICOCCDW-UHFFFAOYSA-N	C5H11NS5	CN(C)C1CSSSSSC1	Trialkylamines	143.8681951
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane|C10917	289.9477044	-1	[M+HCOO]-	KKJUPNGICOCCDW-UHFFFAOYSA-N	C5H11NS5	CN(C)C1CSSSSSC1	Trialkylamines	145.522648
Indeloxazine|C10918	230.1186289	-1	[M-H]-	MADRVGBADLFHMO-UHFFFAOYSA-N	C14H17NO2	C1COC(CN1)COC2=CC=CC3=C2CC=C3	Indenes and isoindenes	157.8961101
Indeloxazine|C10918	252.1006289	-1	[M+Na-2H]-	MADRVGBADLFHMO-UHFFFAOYSA-N	C14H17NO2	C1COC(CN1)COC2=CC=CC3=C2CC=C3	Indenes and isoindenes	157.7221526
Indeloxazine|C10918	276.1241289	-1	[M+HCOO]-	MADRVGBADLFHMO-UHFFFAOYSA-N	C14H17NO2	C1COC(CN1)COC2=CC=CC3=C2CC=C3	Indenes and isoindenes	157.6356896
Mepanipyrim|C10919	222.1036475	-1	[M-H]-	CIFWZNRJIBNXRE-UHFFFAOYSA-N	C14H13N3	CC#CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	154.3053241
Mepanipyrim|C10919	244.0856475	-1	[M+Na-2H]-	CIFWZNRJIBNXRE-UHFFFAOYSA-N	C14H13N3	CC#CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	153.8859814
Mepanipyrim|C10919	268.1091475	-1	[M+HCOO]-	CIFWZNRJIBNXRE-UHFFFAOYSA-N	C14H13N3	CC#CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	153.5325201
Glycidol|C10920	73.02947948	-1	[M-H]-	CTKINSOISVBQLD-UHFFFAOYSA-N	C3H6O2	C1C(O1)CO	Epoxides	119.6879001
Glycidol|C10920	95.01147948	-1	[M+Na-2H]-	CTKINSOISVBQLD-UHFFFAOYSA-N	C3H6O2	C1C(O1)CO	Epoxides	124.2433633
Glycidol|C10920	119.0349795	-1	[M+HCOO]-	CTKINSOISVBQLD-UHFFFAOYSA-N	C3H6O2	C1C(O1)CO	Epoxides	129.2507378
Butyl acrylate|C10921	127.0764297	-1	[M-H]-	CQEYYJKEWSMYFG-UHFFFAOYSA-N	C7H12O2	CCCCOC(=O)C=C	Acrylic acid esters	131.3947527
Butyl acrylate|C10921	149.0584297	-1	[M+Na-2H]-	CQEYYJKEWSMYFG-UHFFFAOYSA-N	C7H12O2	CCCCOC(=O)C=C	Acrylic acid esters	134.2123091
Butyl acrylate|C10921	173.0819297	-1	[M+HCOO]-	CQEYYJKEWSMYFG-UHFFFAOYSA-N	C7H12O2	CCCCOC(=O)C=C	Acrylic acid esters	137.349961
2,3-Dimercaptopropane-1-sulfonic acid|C10922	186.9562572	-1	[M-H]-	JLVSRWOIZZXQAD-UHFFFAOYSA-N	C3H8O3S3	C(C(CS(=O)(=O)O)S)S	Organosulfonic acids	138.1643507
2,3-Dimercaptopropane-1-sulfonic acid|C10922	208.9382572	-1	[M+Na-2H]-	JLVSRWOIZZXQAD-UHFFFAOYSA-N	C3H8O3S3	C(C(CS(=O)(=O)O)S)S	Organosulfonic acids	141.0730252
2,3-Dimercaptopropane-1-sulfonic acid|C10922	232.9617572	-1	[M+HCOO]-	JLVSRWOIZZXQAD-UHFFFAOYSA-N	C3H8O3S3	C(C(CS(=O)(=O)O)S)S	Organosulfonic acids	144.305291
2-Nitrofluorene|C10923	210.0560286	-1	[M-H]-	XFOHWECQTFIEIX-UHFFFAOYSA-N	C13H9NO2	C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]	Fluorenes	145.8910527
2-Nitrofluorene|C10923	232.0380286	-1	[M+Na-2H]-	XFOHWECQTFIEIX-UHFFFAOYSA-N	C13H9NO2	C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]	Fluorenes	145.0273179
2-Nitrofluorene|C10923	256.0615286	-1	[M+HCOO]-	XFOHWECQTFIEIX-UHFFFAOYSA-N	C13H9NO2	C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]	Fluorenes	144.1798924
9-Hydroxy-2-nitrofluorene|C10924	226.0509432	-1	[M-H]-	ZUXWEWNCAHRWBV-UHFFFAOYSA-N	C13H9NO3	C1=CC=C2C3=C(C=C(C=C3)[N+](=O)[O-])C(C2=C1)O	Fluorenes	150.3677738
9-Hydroxy-2-nitrofluorene|C10924	248.0329432	-1	[M+Na-2H]-	ZUXWEWNCAHRWBV-UHFFFAOYSA-N	C13H9NO3	C1=CC=C2C3=C(C=C(C=C3)[N+](=O)[O-])C(C2=C1)O	Fluorenes	149.6101532
9-Hydroxy-2-nitrofluorene|C10924	272.0564432	-1	[M+HCOO]-	ZUXWEWNCAHRWBV-UHFFFAOYSA-N	C13H9NO3	C1=CC=C2C3=C(C=C(C=C3)[N+](=O)[O-])C(C2=C1)O	Fluorenes	148.8826963
Acetochlor|C10925	268.1109567	-1	[M-H]-	VTNQPKFIQCLBDU-UHFFFAOYSA-N	C14H20ClNO2	CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C	Anilides	164.2175512
Acetochlor|C10925	290.0929567	-1	[M+Na-2H]-	VTNQPKFIQCLBDU-UHFFFAOYSA-N	C14H20ClNO2	CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C	Anilides	164.7338004
Acetochlor|C10925	314.1164567	-1	[M+HCOO]-	VTNQPKFIQCLBDU-UHFFFAOYSA-N	C14H20ClNO2	CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C	Anilides	165.4087768
Hexazinone|C10926	251.151326	-1	[M-H]-	CAWXEEYDBZRFPE-UHFFFAOYSA-N	C12H20N4O2	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	Dialkylarylamines	161.8862836
Hexazinone|C10926	273.133326	-1	[M+Na-2H]-	CAWXEEYDBZRFPE-UHFFFAOYSA-N	C12H20N4O2	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	Dialkylarylamines	162.206123
Hexazinone|C10926	297.156826	-1	[M+HCOO]-	CAWXEEYDBZRFPE-UHFFFAOYSA-N	C12H20N4O2	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	Dialkylarylamines	162.6621892
Cybutryne|C10927	252.1288168	-1	[M-H]-	HDHLIWCXDDZUFH-UHFFFAOYSA-N	C11H19N5S	CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC	Methylthio-s-triazines	159.3876115
Cybutryne|C10927	274.1108168	-1	[M+Na-2H]-	HDHLIWCXDDZUFH-UHFFFAOYSA-N	C11H19N5S	CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC	Methylthio-s-triazines	159.7959174
Cybutryne|C10927	298.1343168	-1	[M+HCOO]-	HDHLIWCXDDZUFH-UHFFFAOYSA-N	C11H19N5S	CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC	Methylthio-s-triazines	160.3435255
Alachlor|C10928	268.1109567	-1	[M-H]-	XCSGPAVHZFQHGE-UHFFFAOYSA-N	C14H20ClNO2	CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl	Anilides	164.5479063
Alachlor|C10928	290.0929567	-1	[M+Na-2H]-	XCSGPAVHZFQHGE-UHFFFAOYSA-N	C14H20ClNO2	CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl	Anilides	165.1189053
Alachlor|C10928	314.1164567	-1	[M+HCOO]-	XCSGPAVHZFQHGE-UHFFFAOYSA-N	C14H20ClNO2	CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl	Anilides	165.854861
Benalaxyl|C10929	324.1604938	-1	[M-H]-	CJPQIRJHIZUAQP-UHFFFAOYSA-N	C20H23NO3	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2	Alpha amino acid esters	183.7427117
Benalaxyl|C10929	346.1424938	-1	[M+Na-2H]-	CJPQIRJHIZUAQP-UHFFFAOYSA-N	C20H23NO3	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2	Alpha amino acid esters	183.6177362
Benalaxyl|C10929	370.1659938	-1	[M+HCOO]-	CJPQIRJHIZUAQP-UHFFFAOYSA-N	C20H23NO3	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2	Alpha amino acid esters	183.6120647
Metamitron|C10930	201.078161	-1	[M-H]-	VHCNQEUWZYOAEV-UHFFFAOYSA-N	C10H10N4O	CC1=NN=C(C(=O)N1N)C2=CC=CC=C2	1,2,4-triazines	145.6543981
Metamitron|C10930	223.060161	-1	[M+Na-2H]-	VHCNQEUWZYOAEV-UHFFFAOYSA-N	C10H10N4O	CC1=NN=C(C(=O)N1N)C2=CC=CC=C2	1,2,4-triazines	145.7811432
Metamitron|C10930	247.083661	-1	[M+HCOO]-	VHCNQEUWZYOAEV-UHFFFAOYSA-N	C10H10N4O	CC1=NN=C(C(=O)N1N)C2=CC=CC=C2	1,2,4-triazines	146.010607
Butachlor|C10931	310.157907	-1	[M-H]-	HKPHPIREJKHECO-UHFFFAOYSA-N	C17H26ClNO2	CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	176.6734332
Butachlor|C10931	332.139907	-1	[M+Na-2H]-	HKPHPIREJKHECO-UHFFFAOYSA-N	C17H26ClNO2	CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	177.4304495
Butachlor|C10931	356.163407	-1	[M+HCOO]-	HKPHPIREJKHECO-UHFFFAOYSA-N	C17H26ClNO2	CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	178.3859476
Carpropamid|C10932	332.0380974	-1	[M-H]-	RXDMAYSSBPYBFW-UHFFFAOYSA-N	C15H18Cl3NO	CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl	Chlorobenzenes	174.0641462
Carpropamid|C10932	354.0200974	-1	[M+Na-2H]-	RXDMAYSSBPYBFW-UHFFFAOYSA-N	C15H18Cl3NO	CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl	Chlorobenzenes	174.3907338
Carpropamid|C10932	378.0435974	-1	[M+HCOO]-	RXDMAYSSBPYBFW-UHFFFAOYSA-N	C15H18Cl3NO	CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl	Chlorobenzenes	174.8700299
Amidosulfuron|C10933	368.0339899	-1	[M-H]-	CTTHWASMBLQOFR-UHFFFAOYSA-N	C9H15N5O7S2	CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC	Alkyl aryl ethers	173.2841796
Amidosulfuron|C10933	390.0159899	-1	[M+Na-2H]-	CTTHWASMBLQOFR-UHFFFAOYSA-N	C9H15N5O7S2	CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC	Alkyl aryl ethers	173.6371616
Amidosulfuron|C10933	414.0394899	-1	[M+HCOO]-	CTTHWASMBLQOFR-UHFFFAOYSA-N	C9H15N5O7S2	CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC	Alkyl aryl ethers	174.1405544
2,6-Dichlorobenzamide|C10934	187.9675192	-1	[M-H]-	JHSPCUHPSIUQRB-UHFFFAOYSA-N	C7H5Cl2NO	C1=CC(=C(C(=C1)Cl)C(=O)N)Cl	2-halobenzoic acids and derivatives	129.1272368
2,6-Dichlorobenzamide|C10934	209.9495192	-1	[M+Na-2H]-	JHSPCUHPSIUQRB-UHFFFAOYSA-N	C7H5Cl2NO	C1=CC(=C(C(=C1)Cl)C(=O)N)Cl	2-halobenzoic acids and derivatives	130.4457254
2,6-Dichlorobenzamide|C10934	233.9730192	-1	[M+HCOO]-	JHSPCUHPSIUQRB-UHFFFAOYSA-N	C7H5Cl2NO	C1=CC(=C(C(=C1)Cl)C(=O)N)Cl	2-halobenzoic acids and derivatives	131.9540816
N,N-Diethyl-m-toluamide|C10935	190.1237143	-1	[M-H]-	MMOXZBCLCQITDF-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)C1=CC(=CC=C1)C	N,N-dialkyl-m-toluamides	146.5150557
N,N-Diethyl-m-toluamide|C10935	212.1057143	-1	[M+Na-2H]-	MMOXZBCLCQITDF-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)C1=CC(=CC=C1)C	N,N-dialkyl-m-toluamides	147.3600496
N,N-Diethyl-m-toluamide|C10935	236.1292143	-1	[M+HCOO]-	MMOXZBCLCQITDF-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)C1=CC(=CC=C1)C	N,N-dialkyl-m-toluamides	148.3717817
N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide|C10936	352.2030273	-1	[M-H]-	KWYCPUNAAYFHAK-UHFFFAOYSA-N	C21H27N3O2	CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	Benzanilides	190.8040801
N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide|C10936	374.1850273	-1	[M+Na-2H]-	KWYCPUNAAYFHAK-UHFFFAOYSA-N	C21H27N3O2	CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	Benzanilides	191.0056093
N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide|C10936	398.2085273	-1	[M+HCOO]-	KWYCPUNAAYFHAK-UHFFFAOYSA-N	C21H27N3O2	CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	Benzanilides	191.3651188
Bensulfuron-methyl|C10937	409.0823201	-1	[M-H]-	XMQFTWRPUQYINF-UHFFFAOYSA-N	C16H18N4O7S	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC	Benzoic acid esters	189.0351376
Bensulfuron-methyl|C10937	431.0643201	-1	[M+Na-2H]-	XMQFTWRPUQYINF-UHFFFAOYSA-N	C16H18N4O7S	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC	Benzoic acid esters	189.2856847
Bensulfuron-methyl|C10937	455.0878201	-1	[M+HCOO]-	XMQFTWRPUQYINF-UHFFFAOYSA-N	C16H18N4O7S	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC	Benzoic acid esters	189.6965897
N,N-Diethylphenylacetamide|C10938	190.1237143	-1	[M-H]-	UXDAWVUDZLBBAM-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)CC1=CC=CC=C1	Phenylacetamides	147.42452
N,N-Diethylphenylacetamide|C10938	212.1057143	-1	[M+Na-2H]-	UXDAWVUDZLBBAM-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)CC1=CC=CC=C1	Phenylacetamides	148.2718987
N,N-Diethylphenylacetamide|C10938	236.1292143	-1	[M+HCOO]-	UXDAWVUDZLBBAM-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)CC1=CC=CC=C1	Phenylacetamides	149.2898894
Flumetover|C10939	366.1322283	-1	[M-H]-	XFOXDUJCOHBXRC-UHFFFAOYSA-N	C19H20F3NO3	CCN(C)C(=O)C1=C(C=C(C=C1)C(F)(F)F)C2=CC(=C(C=C2)OC)OC	Biphenyls and derivatives	187.0929189
Flumetover|C10939	388.1142283	-1	[M+Na-2H]-	XFOXDUJCOHBXRC-UHFFFAOYSA-N	C19H20F3NO3	CCN(C)C(=O)C1=C(C=C(C=C1)C(F)(F)F)C2=CC(=C(C=C2)OC)OC	Biphenyls and derivatives	186.9189532
Flumetover|C10939	412.1377283	-1	[M+HCOO]-	XFOXDUJCOHBXRC-UHFFFAOYSA-N	C19H20F3NO3	CCN(C)C(=O)C1=C(C=C(C=C1)C(F)(F)F)C2=CC(=C(C=C2)OC)OC	Biphenyls and derivatives	186.8694174
Epicainide|C10940	337.1921283	-1	[M-H]-	LMXFPUVUUSHCMM-UHFFFAOYSA-N	C21H26N2O2	CCN1CCCC1CNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	186.1949451
Epicainide|C10940	359.1741283	-1	[M+Na-2H]-	LMXFPUVUUSHCMM-UHFFFAOYSA-N	C21H26N2O2	CCN1CCCC1CNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	186.3341549
Epicainide|C10940	383.1976283	-1	[M+HCOO]-	LMXFPUVUUSHCMM-UHFFFAOYSA-N	C21H26N2O2	CCN1CCCC1CNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	186.6293992
Furalaxyl|C10941	300.1241082	-1	[M-H]-	CIEXPHRYOLIQQD-UHFFFAOYSA-N	C17H19NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2	2-furanilides	174.107169
Furalaxyl|C10941	322.1061082	-1	[M+Na-2H]-	CIEXPHRYOLIQQD-UHFFFAOYSA-N	C17H19NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2	2-furanilides	173.9312037
Furalaxyl|C10941	346.1296082	-1	[M+HCOO]-	CIEXPHRYOLIQQD-UHFFFAOYSA-N	C17H19NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2	2-furanilides	173.8574058
Inabenfide|C10942	337.0749055	-1	[M-H]-	PFDCOZXELJAUTR-UHFFFAOYSA-N	C19H15ClN2O2	C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O	Aromatic anilides	178.9330663
Inabenfide|C10942	359.0569055	-1	[M+Na-2H]-	PFDCOZXELJAUTR-UHFFFAOYSA-N	C19H15ClN2O2	C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O	Aromatic anilides	178.4312676
Inabenfide|C10942	383.0804055	-1	[M+HCOO]-	PFDCOZXELJAUTR-UHFFFAOYSA-N	C19H15ClN2O2	C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O	Aromatic anilides	178.0204901
Chlorimuron-ethyl|C10943	413.032783	-1	[M-H]-	NSWAMPCUPHPTTC-UHFFFAOYSA-N	C15H15ClN4O6S	CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC	Pyrimidinyl-2-sulfonylureas	185.585628
Chlorimuron-ethyl|C10943	435.014783	-1	[M+Na-2H]-	NSWAMPCUPHPTTC-UHFFFAOYSA-N	C15H15ClN4O6S	CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC	Pyrimidinyl-2-sulfonylureas	185.7014007
Chlorimuron-ethyl|C10943	459.038283	-1	[M+HCOO]-	NSWAMPCUPHPTTC-UHFFFAOYSA-N	C15H15ClN4O6S	CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC	Pyrimidinyl-2-sulfonylureas	185.9633
Isobutylphendienamide|C10944	242.1550145	-1	[M-H]-	APSXSFZATMGGAT-HCFISPQYSA-N	C16H21NO	CC(C)CNC(=O)/C=C/C=C/CC1=CC=CC=C1	N-acyl amines	164.0948078
Isobutylphendienamide|C10944	264.1370145	-1	[M+Na-2H]-	APSXSFZATMGGAT-HCFISPQYSA-N	C16H21NO	CC(C)CNC(=O)/C=C/C=C/CC1=CC=CC=C1	N-acyl amines	164.5019208
Isobutylphendienamide|C10944	288.1605145	-1	[M+HCOO]-	APSXSFZATMGGAT-HCFISPQYSA-N	C16H21NO	CC(C)CNC(=O)/C=C/C=C/CC1=CC=CC=C1	N-acyl amines	165.0713201
Caffeic aldehyde|C10945	163.0400442	-1	[M-H]-	AXMVYSVVTMKQSL-OWOJBTEDSA-N	C9H8O3	C1=CC(=C(C=C1/C=C/C=O)O)O	Cinnamaldehydes	132.9864471
Caffeic aldehyde|C10945	185.0220442	-1	[M+Na-2H]-	AXMVYSVVTMKQSL-OWOJBTEDSA-N	C9H8O3	C1=CC(=C(C=C1/C=C/C=O)O)O	Cinnamaldehydes	133.9347583
Caffeic aldehyde|C10945	209.0455442	-1	[M+HCOO]-	AXMVYSVVTMKQSL-OWOJBTEDSA-N	C9H8O3	C1=CC(=C(C=C1/C=C/C=O)O)O	Cinnamaldehydes	135.0491638
Metsulfuron-methyl|C10946	380.0670043	-1	[M-H]-	RSMUVYRMZCOLBH-UHFFFAOYSA-N	C14H15N5O6S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	Benzoic acid esters	182.0567776
Metsulfuron-methyl|C10946	402.0490043	-1	[M+Na-2H]-	RSMUVYRMZCOLBH-UHFFFAOYSA-N	C14H15N5O6S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	Benzoic acid esters	182.0898323
Metsulfuron-methyl|C10946	426.0725043	-1	[M+HCOO]-	RSMUVYRMZCOLBH-UHFFFAOYSA-N	C14H15N5O6S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	Benzoic acid esters	182.2574528
Metalaxyl|C10947	278.1397583	-1	[M-H]-	ZQEIXNIJLIKNTD-UHFFFAOYSA-N	C15H21NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC	Alpha amino acid esters	168.8362145
Metalaxyl|C10947	300.1217583	-1	[M+Na-2H]-	ZQEIXNIJLIKNTD-UHFFFAOYSA-N	C15H21NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC	Alpha amino acid esters	169.2938938
Metalaxyl|C10947	324.1452583	-1	[M+HCOO]-	ZQEIXNIJLIKNTD-UHFFFAOYSA-N	C15H21NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC	Alpha amino acid esters	169.9072139
Metazachlor|C10948	276.0908899	-1	[M-H]-	STEPQTYSZVCJPV-UHFFFAOYSA-N	C14H16ClN3O	CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl	Anilides	163.9100057
Metazachlor|C10948	298.0728899	-1	[M+Na-2H]-	STEPQTYSZVCJPV-UHFFFAOYSA-N	C14H16ClN3O	CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl	Anilides	163.8033934
Metazachlor|C10948	322.0963899	-1	[M+HCOO]-	STEPQTYSZVCJPV-UHFFFAOYSA-N	C14H16ClN3O	CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl	Anilides	163.7964487
Nicosulfuron|C10949	409.0935534	-1	[M-H]-	RTCOGUMHFFWOJV-UHFFFAOYSA-N	C15H18N6O6S	CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	Pyridinesulfonamides	189.4023206
Nicosulfuron|C10949	431.0755534	-1	[M+Na-2H]-	RTCOGUMHFFWOJV-UHFFFAOYSA-N	C15H18N6O6S	CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	Pyridinesulfonamides	189.7547041
Nicosulfuron|C10949	455.0990534	-1	[M+HCOO]-	RTCOGUMHFFWOJV-UHFFFAOYSA-N	C15H18N6O6S	CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	Pyridinesulfonamides	190.2756014
Prosulfuron|C10950	418.0802098	-1	[M-H]-	LTUNNEGNEKBSEH-UHFFFAOYSA-N	C15H16F3N5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F	Benzenesulfonamides	187.4759499
Prosulfuron|C10950	440.0622098	-1	[M+Na-2H]-	LTUNNEGNEKBSEH-UHFFFAOYSA-N	C15H16F3N5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F	Benzenesulfonamides	187.6008491
Prosulfuron|C10950	464.0857098	-1	[M+HCOO]-	LTUNNEGNEKBSEH-UHFFFAOYSA-N	C15H16F3N5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F	Benzenesulfonamides	187.8793794
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide|C10951	439.0500112	-1	[M-H]-	AWUHASQZSYOAQH-UHFFFAOYSA-N	C20H16ClF3N2O2S	CC1=NSC(=C1Cl)N(C)C(=O)CC2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F	Diphenylethers	184.9146023
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide|C10951	461.0320112	-1	[M+Na-2H]-	AWUHASQZSYOAQH-UHFFFAOYSA-N	C20H16ClF3N2O2S	CC1=NSC(=C1Cl)N(C)C(=O)CC2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F	Diphenylethers	184.2425165
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide|C10951	485.0555112	-1	[M+HCOO]-	AWUHASQZSYOAQH-UHFFFAOYSA-N	C20H16ClF3N2O2S	CC1=NSC(=C1Cl)N(C)C(=O)CC2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F	Diphenylethers	183.6594402
Rimsulfuron|C10952	430.04964	-1	[M-H]-	MEFOUWRMVYJCQC-UHFFFAOYSA-N	C14H17N5O7S2	CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	Pyridinesulfonamides	187.420548
Rimsulfuron|C10952	452.03164	-1	[M+Na-2H]-	MEFOUWRMVYJCQC-UHFFFAOYSA-N	C14H17N5O7S2	CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	Pyridinesulfonamides	187.7450401
Rimsulfuron|C10952	476.05514	-1	[M+HCOO]-	MEFOUWRMVYJCQC-UHFFFAOYSA-N	C14H17N5O7S2	CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	Pyridinesulfonamides	188.2359693
Metolachlor|C10953	282.1266068	-1	[M-H]-	WVQBLGZPHOPPFO-UHFFFAOYSA-N	C15H22ClNO2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C	Anilides	168.9919071
Metolachlor|C10953	304.1086068	-1	[M+Na-2H]-	WVQBLGZPHOPPFO-UHFFFAOYSA-N	C15H22ClNO2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C	Anilides	169.5846356
Metolachlor|C10953	328.1321068	-1	[M+HCOO]-	WVQBLGZPHOPPFO-UHFFFAOYSA-N	C15H22ClNO2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C	Anilides	170.3476974
Naproanilide|C10954	290.1186289	-1	[M-H]-	LVKTWOXHRYGDMM-UHFFFAOYSA-N	C19H17NO2	CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2	Naphthalenes	174.6092605
Naproanilide|C10954	312.1006289	-1	[M+Na-2H]-	LVKTWOXHRYGDMM-UHFFFAOYSA-N	C19H17NO2	CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2	Naphthalenes	173.8741019
Naproanilide|C10954	336.1241289	-1	[M+HCOO]-	LVKTWOXHRYGDMM-UHFFFAOYSA-N	C19H17NO2	CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2	Naphthalenes	173.1961629
Sulfometuron methyl|C10955	363.0768407	-1	[M-H]-	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	C15H16N4O5S	CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C	Benzoic acid esters	180.0364844
Sulfometuron methyl|C10955	385.0588407	-1	[M+Na-2H]-	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	C15H16N4O5S	CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C	Benzoic acid esters	179.9986889
Sulfometuron methyl|C10955	409.0823407	-1	[M+HCOO]-	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	C15H16N4O5S	CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C	Benzoic acid esters	180.0866385
Oxycarboxin|C10956	266.049229	-1	[M-H]-	AMEKQAFGQBKLKX-UHFFFAOYSA-N	C12H13NO4S	CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2	Anilides	156.9609757
Oxycarboxin|C10956	288.031229	-1	[M+Na-2H]-	AMEKQAFGQBKLKX-UHFFFAOYSA-N	C12H13NO4S	CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2	Anilides	156.9817501
Oxycarboxin|C10956	312.054729	-1	[M+HCOO]-	AMEKQAFGQBKLKX-UHFFFAOYSA-N	C12H13NO4S	CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2	Anilides	157.1067735
Thifensulfuron-methyl|C10957	386.0234252	-1	[M-H]-	AHTPATJNIAFOLR-UHFFFAOYSA-N	C12H13N5O6S2	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC	Thiophene carboxylic acids and derivatives	179.6571545
Thifensulfuron-methyl|C10957	408.0054252	-1	[M+Na-2H]-	AHTPATJNIAFOLR-UHFFFAOYSA-N	C12H13N5O6S2	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC	Thiophene carboxylic acids and derivatives	179.7163433
Thifensulfuron-methyl|C10957	432.0289252	-1	[M+HCOO]-	AHTPATJNIAFOLR-UHFFFAOYSA-N	C12H13N5O6S2	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC	Thiophene carboxylic acids and derivatives	179.9108712
Prinomide|C10958	266.0934768	-1	[M-H]-	KBQUAIAGRLAZGP-UHFFFAOYSA-N	C15H13N3O2	CN1C=CC=C1C(=O)C(C#N)C(=O)NC2=CC=CC=C2	Anilides	163.8330039
Prinomide|C10958	288.0754768	-1	[M+Na-2H]-	KBQUAIAGRLAZGP-UHFFFAOYSA-N	C15H13N3O2	CN1C=CC=C1C(=O)C(C#N)C(=O)NC2=CC=CC=C2	Anilides	163.4852038
Prinomide|C10958	312.0989768	-1	[M+HCOO]-	KBQUAIAGRLAZGP-UHFFFAOYSA-N	C15H13N3O2	CN1C=CC=C1C(=O)C(C#N)C(=O)NC2=CC=CC=C2	Anilides	163.2202938
Thenylchlor|C10959	322.0673776	-1	[M-H]-	KDWQYMVPYJGPHS-UHFFFAOYSA-N	C16H18ClNO2S	CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl	Anilides	172.3292645
Thenylchlor|C10959	344.0493776	-1	[M+Na-2H]-	KDWQYMVPYJGPHS-UHFFFAOYSA-N	C16H18ClNO2S	CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl	Anilides	172.1265688
Thenylchlor|C10959	368.0728776	-1	[M+HCOO]-	KDWQYMVPYJGPHS-UHFFFAOYSA-N	C16H18ClNO2S	CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl	Anilides	172.0261011
Triforine|C10960	430.9174919	-1	[M-H]-	RROQIUMZODEXOR-UHFFFAOYSA-N	C10H14Cl6N4O2	C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O	N-alkylpiperazines	178.0693445
Triforine|C10960	452.8994919	-1	[M+Na-2H]-	RROQIUMZODEXOR-UHFFFAOYSA-N	C10H14Cl6N4O2	C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O	N-alkylpiperazines	178.8509283
Triforine|C10960	476.9229919	-1	[M+HCOO]-	RROQIUMZODEXOR-UHFFFAOYSA-N	C10H14Cl6N4O2	C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O	N-alkylpiperazines	179.8216849
Triasulfuron|C10961	400.0487674	-1	[M-H]-	XOPFESVZMSQIKC-UHFFFAOYSA-N	C14H16ClN5O5S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl	Benzenesulfonamides	183.0658391
Triasulfuron|C10961	422.0307674	-1	[M+Na-2H]-	XOPFESVZMSQIKC-UHFFFAOYSA-N	C14H16ClN5O5S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl	Benzenesulfonamides	183.1868285
Triasulfuron|C10961	446.0542674	-1	[M+HCOO]-	XOPFESVZMSQIKC-UHFFFAOYSA-N	C14H16ClN5O5S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl	Benzenesulfonamides	183.4506473
Tribenuron methyl|C10962	394.0826544	-1	[M-H]-	VLCQZHSMCYCDJL-UHFFFAOYSA-N	C15H17N5O6S	CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	S-triazinyl-2-sulfonylureas	186.7836931
Tribenuron methyl|C10962	416.0646544	-1	[M+Na-2H]-	VLCQZHSMCYCDJL-UHFFFAOYSA-N	C15H17N5O6S	CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	S-triazinyl-2-sulfonylureas	186.9809813
Tribenuron methyl|C10962	440.0881544	-1	[M+HCOO]-	VLCQZHSMCYCDJL-UHFFFAOYSA-N	C15H17N5O6S	CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	S-triazinyl-2-sulfonylureas	187.330728
Terbacil|C10963	215.0592554	-1	[M-H]-	NBQCNZYJJMBDKY-UHFFFAOYSA-N	C9H13ClN2O2	CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl	Halopyrimidines	144.7488779
Terbacil|C10963	237.0412554	-1	[M+Na-2H]-	NBQCNZYJJMBDKY-UHFFFAOYSA-N	C9H13ClN2O2	CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl	Halopyrimidines	145.5859697
Terbacil|C10963	261.0647554	-1	[M+HCOO]-	NBQCNZYJJMBDKY-UHFFFAOYSA-N	C9H13ClN2O2	CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl	Halopyrimidines	146.584535
Benoxacor|C10964	258.009384	-1	[M-H]-	PFJJMJDEVDLPNE-UHFFFAOYSA-N	C11H11Cl2NO2	CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl	Benzoxazines	151.9715551
Benoxacor|C10964	279.991384	-1	[M+Na-2H]-	PFJJMJDEVDLPNE-UHFFFAOYSA-N	C11H11Cl2NO2	CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl	Benzoxazines	152.1527855
Benoxacor|C10964	304.014884	-1	[M+HCOO]-	PFJJMJDEVDLPNE-UHFFFAOYSA-N	C11H11Cl2NO2	CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl	Benzoxazines	152.4454385
Bentazone|C10965	239.0495633	-1	[M-H]-	ZOMSMJKLGFBRBS-UHFFFAOYSA-N	C10H12N2O3S	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	Benzenoids	150.3587541
Bentazone|C10965	261.0315633	-1	[M+Na-2H]-	ZOMSMJKLGFBRBS-UHFFFAOYSA-N	C10H12N2O3S	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	Benzenoids	150.5583873
Bentazone|C10965	285.0550633	-1	[M+HCOO]-	ZOMSMJKLGFBRBS-UHFFFAOYSA-N	C10H12N2O3S	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	Benzenoids	150.8714814
Chlorpromazine N-oxide|C10966	333.0833621	-1	[M-H]-	LFDFWIIFGRXCFR-UHFFFAOYSA-N	C17H19ClN2OS	C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]	Phenothiazines	179.0026644
Chlorpromazine N-oxide|C10966	355.0653621	-1	[M+Na-2H]-	LFDFWIIFGRXCFR-UHFFFAOYSA-N	C17H19ClN2OS	C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]	Phenothiazines	179.0511982
Chlorpromazine N-oxide|C10966	379.0888621	-1	[M+HCOO]-	LFDFWIIFGRXCFR-UHFFFAOYSA-N	C17H19ClN2OS	C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]	Phenothiazines	179.1919137
Fluperlapine|C10967	308.156826	-1	[M-H]-	OBWGMKKHCLHVIE-UHFFFAOYSA-N	C19H20FN3	CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F	Benzazepines	180.5629856
Fluperlapine|C10967	330.138826	-1	[M+Na-2H]-	OBWGMKKHCLHVIE-UHFFFAOYSA-N	C19H20FN3	CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F	Benzazepines	179.9123846
Fluperlapine|C10967	354.162326	-1	[M+HCOO]-	OBWGMKKHCLHVIE-UHFFFAOYSA-N	C19H20FN3	CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F	Benzazepines	179.3369639
Idazoxan|C10968	203.0825777	-1	[M-H]-	HPMRFMKYPGXPEP-UHFFFAOYSA-N	C11H12N2O2	C1CN=C(N1)C2COC3=CC=CC=C3O2	Benzo-1,4-dioxanes	148.0201081
Idazoxan|C10968	225.0645777	-1	[M+Na-2H]-	HPMRFMKYPGXPEP-UHFFFAOYSA-N	C11H12N2O2	C1CN=C(N1)C2COC3=CC=CC=C3O2	Benzo-1,4-dioxanes	147.9492056
Idazoxan|C10968	249.0880777	-1	[M+HCOO]-	HPMRFMKYPGXPEP-UHFFFAOYSA-N	C11H12N2O2	C1CN=C(N1)C2COC3=CC=CC=C3O2	Benzo-1,4-dioxanes	147.9607618
SC-1271|C10969	357.0647348	-1	[M-H]-	VFYQJNIDOUTUCX-UHFFFAOYSA-N	C18H15ClN2O4	CCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O	Cinnolines	180.7879919
SC-1271|C10969	379.0467348	-1	[M+Na-2H]-	VFYQJNIDOUTUCX-UHFFFAOYSA-N	C18H15ClN2O4	CCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O	Cinnolines	180.1937181
SC-1271|C10969	403.0702348	-1	[M+HCOO]-	VFYQJNIDOUTUCX-UHFFFAOYSA-N	C18H15ClN2O4	CCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O	Cinnolines	179.6804742
Benalfocin|C10970	194.0741772	-1	[M-H]-	RSRUDTPYRBLHEO-UHFFFAOYSA-N	C11H14ClN	CN1CCC2=C(CC1)C(=CC=C2)Cl	Benzazepines	142.5913426
Benalfocin|C10970	216.0561772	-1	[M+Na-2H]-	RSRUDTPYRBLHEO-UHFFFAOYSA-N	C11H14ClN	CN1CCC2=C(CC1)C(=CC=C2)Cl	Benzazepines	143.1469053
Benalfocin|C10970	240.0796772	-1	[M+HCOO]-	RSRUDTPYRBLHEO-UHFFFAOYSA-N	C11H14ClN	CN1CCC2=C(CC1)C(=CC=C2)Cl	Benzazepines	143.8407115
Isoimide|C10971	303.9978408	-1	[M-H]-	VZUHQRBBQSLSHS-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O	Isobenzofurans	161.8267415
Isoimide|C10971	325.9798408	-1	[M+Na-2H]-	VZUHQRBBQSLSHS-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O	Isobenzofurans	161.7323928
Isoimide|C10971	350.0033408	-1	[M+HCOO]-	VZUHQRBBQSLSHS-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O	Isobenzofurans	161.7404213
Imide|C10972	303.9978408	-1	[M-H]-	DEMFUFJSZCRLRV-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br	Phenylpyrrolines	161.538852
Imide|C10972	325.9798408	-1	[M+Na-2H]-	DEMFUFJSZCRLRV-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br	Phenylpyrrolines	161.4963418
Imide|C10972	350.0033408	-1	[M+HCOO]-	DEMFUFJSZCRLRV-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br	Phenylpyrrolines	161.5598303
Thiadiazolidinone|C10973	323.9811452	-1	[M-H]-	UXHCYSLUHBOEGI-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	161.6157969
Thiadiazolidinone|C10973	345.9631452	-1	[M+Na-2H]-	UXHCYSLUHBOEGI-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	161.5086548
Thiadiazolidinone|C10973	369.9866452	-1	[M+HCOO]-	UXHCYSLUHBOEGI-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	161.5027498
4-Methylaminobutanal|C10974	100.0767641	-1	[M-H]-	PJZBKCVVFPTFAW-UHFFFAOYSA-N	C5H11NO	CNCCCC=O	Alpha-hydrogen aldehydes	128.8721453
4-Methylaminobutanal|C10974	122.0587641	-1	[M+Na-2H]-	PJZBKCVVFPTFAW-UHFFFAOYSA-N	C5H11NO	CNCCCC=O	Alpha-hydrogen aldehydes	132.7892016
4-Methylaminobutanal|C10974	146.0822641	-1	[M+HCOO]-	PJZBKCVVFPTFAW-UHFFFAOYSA-N	C5H11NO	CNCCCC=O	Alpha-hydrogen aldehydes	137.1160605
Triazolidinonethione|C10975	323.9811452	-1	[M-H]-	JJFWXELSEBZXEF-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	160.9939136
Triazolidinonethione|C10975	345.9631452	-1	[M+Na-2H]-	JJFWXELSEBZXEF-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	160.8482772
Triazolidinonethione|C10975	369.9866452	-1	[M+HCOO]-	JJFWXELSEBZXEF-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	160.7990748
1-Oxa-2-oxo-3-methylcycloheptane|C10976	127.0764297	-1	[M-H]-	IYBOGQYZTIIPNI-UHFFFAOYSA-N	C7H12O2	CC1CCCCOC1=O	Lactones	127.9121705
1-Oxa-2-oxo-3-methylcycloheptane|C10976	149.0584297	-1	[M+Na-2H]-	IYBOGQYZTIIPNI-UHFFFAOYSA-N	C7H12O2	CC1CCCCOC1=O	Lactones	130.0877693
1-Oxa-2-oxo-3-methylcycloheptane|C10976	173.0819297	-1	[M+HCOO]-	IYBOGQYZTIIPNI-UHFFFAOYSA-N	C7H12O2	CC1CCCCOC1=O	Lactones	132.5271979
Thiadiazolidinethione|C10977	339.9583016	-1	[M-H]-	ICRCGJXKHDVZBV-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	161.3772505
Thiadiazolidinethione|C10977	361.9403016	-1	[M+Na-2H]-	ICRCGJXKHDVZBV-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	161.2189886
Thiadiazolidinethione|C10977	385.9638016	-1	[M+HCOO]-	ICRCGJXKHDVZBV-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	161.1597297
Triazolidinedithione|C10978	339.9583016	-1	[M-H]-	LXNKRCQRMCZKJB-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)N(C(=S)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	160.3462097
Triazolidinedithione|C10978	361.9403016	-1	[M+Na-2H]-	LXNKRCQRMCZKJB-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)N(C(=S)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	160.1295601
Triazolidinedithione|C10978	385.9638016	-1	[M+HCOO]-	LXNKRCQRMCZKJB-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)N(C(=S)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	160.0054726
Chlozolinate|C10979	329.9941279	-1	[M-H]-	IGUYEXXAGBDLLX-UHFFFAOYSA-N	C13H11Cl2NO5	CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C	Dichlorobenzenes	167.081956
Chlozolinate|C10979	351.9761279	-1	[M+Na-2H]-	IGUYEXXAGBDLLX-UHFFFAOYSA-N	C13H11Cl2NO5	CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C	Dichlorobenzenes	166.7590427
Chlozolinate|C10979	375.9996279	-1	[M+HCOO]-	IGUYEXXAGBDLLX-UHFFFAOYSA-N	C13H11Cl2NO5	CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C	Dichlorobenzenes	166.5209556
Bifenthrin|C10980	421.1187425	-1	[M-H]-	OMFRMAHOUUJSGP-UNOMPAQXSA-N	C23H22ClF3O2	CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)C3=CC=CC=C3	Biphenyls and derivatives	189.9994171
Bifenthrin|C10980	443.1007425	-1	[M+Na-2H]-	OMFRMAHOUUJSGP-UNOMPAQXSA-N	C23H22ClF3O2	CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)C3=CC=CC=C3	Biphenyls and derivatives	189.3523661
Bifenthrin|C10980	467.1242425	-1	[M+HCOO]-	OMFRMAHOUUJSGP-UNOMPAQXSA-N	C23H22ClF3O2	CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)C3=CC=CC=C3	Biphenyls and derivatives	188.8022938
Vinclozolin|C10981	283.9886486	-1	[M-H]-	FSCWZHGZWWDELK-UHFFFAOYSA-N	C12H9Cl2NO3	CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C	Dichlorobenzenes	154.3267399
Vinclozolin|C10981	305.9706486	-1	[M+Na-2H]-	FSCWZHGZWWDELK-UHFFFAOYSA-N	C12H9Cl2NO3	CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C	Dichlorobenzenes	153.9497694
Vinclozolin|C10981	329.9941486	-1	[M+HCOO]-	FSCWZHGZWWDELK-UHFFFAOYSA-N	C12H9Cl2NO3	CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C	Dichlorobenzenes	153.6393062
Cyfluthrin|C10982	432.0574772	-1	[M-H]-	QQODLKZGRKWIFG-UHFFFAOYSA-N	C22H18Cl2FNO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C	Pyrethroids	188.8275677
Cyfluthrin|C10982	454.0394772	-1	[M+Na-2H]-	QQODLKZGRKWIFG-UHFFFAOYSA-N	C22H18Cl2FNO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C	Pyrethroids	188.2678205
Cyfluthrin|C10982	478.0629772	-1	[M+HCOO]-	QQODLKZGRKWIFG-UHFFFAOYSA-N	C22H18Cl2FNO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C	Pyrethroids	187.805873
Cyhalothrin|C10983	448.093256	-1	[M-H]-	ZXQYGBMAQZUVMI-UNOMPAQXSA-N	C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\Cl)C	Pyrethroids	191.5100908
Cyhalothrin|C10983	470.075256	-1	[M+Na-2H]-	ZXQYGBMAQZUVMI-UNOMPAQXSA-N	C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\Cl)C	Pyrethroids	190.8822036
Cyhalothrin|C10983	494.098756	-1	[M+HCOO]-	ZXQYGBMAQZUVMI-UNOMPAQXSA-N	C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\Cl)C	Pyrethroids	190.3501186
Cypermethrin|C10984	414.066899	-1	[M-H]-	KAATUXNTWXVJKI-UHFFFAOYSA-N	C22H19Cl2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	Pyrethroids	188.9256806
Cypermethrin|C10984	436.048899	-1	[M+Na-2H]-	KAATUXNTWXVJKI-UHFFFAOYSA-N	C22H19Cl2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	Pyrethroids	188.4271276
Cypermethrin|C10984	460.072399	-1	[M+HCOO]-	KAATUXNTWXVJKI-UHFFFAOYSA-N	C22H19Cl2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	Pyrethroids	188.0298721
Deltamethrin|C10985	501.9658678	-1	[M-H]-	OWZREIFADZCYQD-NSHGMRRFSA-N	C22H19Br2NO3	CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C	Pyrethroids	189.3498098
Deltamethrin|C10985	523.9478678	-1	[M+Na-2H]-	OWZREIFADZCYQD-NSHGMRRFSA-N	C22H19Br2NO3	CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C	Pyrethroids	189.4858525
Deltamethrin|C10985	547.9713678	-1	[M+HCOO]-	OWZREIFADZCYQD-NSHGMRRFSA-N	C22H19Br2NO3	CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C	Pyrethroids	189.7843743
Procymidone|C10986	282.009384	-1	[M-H]-	QXJKBPAVAHBARF-UHFFFAOYSA-N	C13H11Cl2NO2	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C	Phenylpiperidines	158.033708
Procymidone|C10986	303.991384	-1	[M+Na-2H]-	QXJKBPAVAHBARF-UHFFFAOYSA-N	C13H11Cl2NO2	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C	Phenylpiperidines	157.597335
Procymidone|C10986	328.014884	-1	[M+HCOO]-	QXJKBPAVAHBARF-UHFFFAOYSA-N	C13H11Cl2NO2	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C	Phenylpiperidines	157.2236535
N-(3,5-Dichlorophenyl)succinimide|C10987	241.9780839	-1	[M-H]-	CFZLNRGUBAVQNO-UHFFFAOYSA-N	C10H7Cl2NO2	C1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylpyrrolidines	144.2340287
N-(3,5-Dichlorophenyl)succinimide|C10987	263.9600839	-1	[M+Na-2H]-	CFZLNRGUBAVQNO-UHFFFAOYSA-N	C10H7Cl2NO2	C1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylpyrrolidines	144.3490872
N-(3,5-Dichlorophenyl)succinimide|C10987	287.9835839	-1	[M+HCOO]-	CFZLNRGUBAVQNO-UHFFFAOYSA-N	C10H7Cl2NO2	C1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylpyrrolidines	144.5613553
Fenvalerate|C10988	418.1215214	-1	[M-H]-	NYPJDWWKZLNGGM-UHFFFAOYSA-N	C25H22ClNO3	CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	Pyrethroids	192.7189181
Fenvalerate|C10988	440.1035214	-1	[M+Na-2H]-	NYPJDWWKZLNGGM-UHFFFAOYSA-N	C25H22ClNO3	CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	Pyrethroids	192.0905175
Fenvalerate|C10988	464.1270214	-1	[M+HCOO]-	NYPJDWWKZLNGGM-UHFFFAOYSA-N	C25H22ClNO3	CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	Pyrethroids	191.5594445
Fluvalinate|C10989	501.1198051	-1	[M-H]-	INISTDXBRIBGOC-UHFFFAOYSA-N	C26H22ClF3N2O3	CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl	Diphenylethers	192.6765874
Fluvalinate|C10989	523.1018051	-1	[M+Na-2H]-	INISTDXBRIBGOC-UHFFFAOYSA-N	C26H22ClF3N2O3	CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl	Diphenylethers	192.1208454
Fluvalinate|C10989	547.1253051	-1	[M+HCOO]-	INISTDXBRIBGOC-UHFFFAOYSA-N	C26H22ClF3N2O3	CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl	Diphenylethers	191.678512
Flumiclorac pentyl|C10990	422.1175789	-1	[M-H]-	IRECWLYBCAZIJM-UHFFFAOYSA-N	C21H23ClFNO5	CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	190.7019856
Flumiclorac pentyl|C10990	444.0995789	-1	[M+Na-2H]-	IRECWLYBCAZIJM-UHFFFAOYSA-N	C21H23ClFNO5	CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	191.2487611
Flumiclorac pentyl|C10990	468.1230789	-1	[M+HCOO]-	IRECWLYBCAZIJM-UHFFFAOYSA-N	C21H23ClFNO5	CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	191.9887759
Resmethrin|C10991	337.1808949	-1	[M-H]-	VEMKTZHHVJILDY-UHFFFAOYSA-N	C22H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C	Aromatic monoterpenoids	190.0452046
Resmethrin|C10991	359.1628949	-1	[M+Na-2H]-	VEMKTZHHVJILDY-UHFFFAOYSA-N	C22H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C	Aromatic monoterpenoids	189.7256691
Resmethrin|C10991	383.1863949	-1	[M+HCOO]-	VEMKTZHHVJILDY-UHFFFAOYSA-N	C22H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C	Aromatic monoterpenoids	189.5250953
Tefluthrin|C10992	417.049755	-1	[M-H]-	ZFHGXWPMULPQSE-WTKPLQERSA-N	C17H14ClF7O2	CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)F)F	Benzyloxycarbonyls	178.143157
Tefluthrin|C10992	439.031755	-1	[M+Na-2H]-	ZFHGXWPMULPQSE-WTKPLQERSA-N	C17H14ClF7O2	CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)F)F	Benzyloxycarbonyls	177.3468502
Tefluthrin|C10992	463.055255	-1	[M+HCOO]-	ZFHGXWPMULPQSE-WTKPLQERSA-N	C17H14ClF7O2	CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)F)F	Benzyloxycarbonyls	176.6193873
Flumipropyn|C10993	346.0651494	-1	[M-H]-	ONNQFZOZHDEENE-UHFFFAOYSA-N	C18H15ClFNO3	CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	177.4992283
Flumipropyn|C10993	368.0471494	-1	[M+Na-2H]-	ONNQFZOZHDEENE-UHFFFAOYSA-N	C18H15ClFNO3	CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	177.1409599
Flumipropyn|C10993	392.0706494	-1	[M+HCOO]-	ONNQFZOZHDEENE-UHFFFAOYSA-N	C18H15ClFNO3	CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	176.8767244
Hydramethylnon|C10994	493.1832163	-1	[M-H]-	IQVNEKKDSLOHHK-FNCQTZNRSA-N	C25H24F6N4	CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C	Trifluoromethylbenzenes	205.5318664
Hydramethylnon|C10994	515.1652163	-1	[M+Na-2H]-	IQVNEKKDSLOHHK-FNCQTZNRSA-N	C25H24F6N4	CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C	Trifluoromethylbenzenes	205.9292508
Hydramethylnon|C10994	539.1887163	-1	[M+HCOO]-	IQVNEKKDSLOHHK-FNCQTZNRSA-N	C25H24F6N4	CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C	Trifluoromethylbenzenes	206.5382906
Amitraz|C10995	292.1818979	-1	[M-H]-	QXAITBQSYVNQDR-UHFFFAOYSA-N	C19H23N3	CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C	m-Xylenes	180.5910573
Amitraz|C10995	314.1638979	-1	[M+Na-2H]-	QXAITBQSYVNQDR-UHFFFAOYSA-N	C19H23N3	CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C	m-Xylenes	180.2103863
Amitraz|C10995	338.1873979	-1	[M+HCOO]-	QXAITBQSYVNQDR-UHFFFAOYSA-N	C19H23N3	CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C	m-Xylenes	179.9217998
Daminozide|C10996	159.0774923	-1	[M-H]-	NOQGZXFMHARMLW-UHFFFAOYSA-N	C6H12N2O3	CN(C)NC(=O)CCC(=O)O	Straight chain fatty acids	134.4629559
Daminozide|C10996	181.0594923	-1	[M+Na-2H]-	NOQGZXFMHARMLW-UHFFFAOYSA-N	C6H12N2O3	CN(C)NC(=O)CCC(=O)O	Straight chain fatty acids	136.5003507
Daminozide|C10996	205.0829923	-1	[M+HCOO]-	NOQGZXFMHARMLW-UHFFFAOYSA-N	C6H12N2O3	CN(C)NC(=O)CCC(=O)O	Straight chain fatty acids	138.7942495
Guazatine|C10997	354.3350446	-1	[M-H]-	RONFGUROBZGJKP-UHFFFAOYSA-N	C18H41N7	C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N	Guanidines	196.8367412
Guazatine|C10997	376.3170446	-1	[M+Na-2H]-	RONFGUROBZGJKP-UHFFFAOYSA-N	C18H41N7	C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N	Guanidines	197.8742343
Guazatine|C10997	400.3405446	-1	[M+HCOO]-	RONFGUROBZGJKP-UHFFFAOYSA-N	C18H41N7	C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N	Guanidines	199.1626316
4-Aminobiphenyl|C10998	168.0818494	-1	[M-H]-	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)C2=CC=C(C=C2)N	Biphenyls and derivatives	138.4138962
4-Aminobiphenyl|C10998	190.0638494	-1	[M+Na-2H]-	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)C2=CC=C(C=C2)N	Biphenyls and derivatives	138.6997658
4-Aminobiphenyl|C10998	214.0873494	-1	[M+HCOO]-	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)C2=CC=C(C=C2)N	Biphenyls and derivatives	139.1002141
4,4'-Methylene-bis-(2-chloroaniline)|C10999	265.0304538	-1	[M-H]-	IBOFVQJTBBUKMU-UHFFFAOYSA-N	C13H12Cl2N2	C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N	Diphenylmethanes	155.4147101
4,4'-Methylene-bis-(2-chloroaniline)|C10999	287.0124538	-1	[M+Na-2H]-	IBOFVQJTBBUKMU-UHFFFAOYSA-N	C13H12Cl2N2	C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N	Diphenylmethanes	155.2930653
4,4'-Methylene-bis-(2-chloroaniline)|C10999	311.0359538	-1	[M+HCOO]-	IBOFVQJTBBUKMU-UHFFFAOYSA-N	C13H12Cl2N2	C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N	Diphenylmethanes	155.2743504
Dichloran|C11000	204.9576828	-1	[M-H]-	BIXZHMJUSMUDOQ-UHFFFAOYSA-N	C6H4Cl2N2O2	C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]	Nitrobenzenes	129.9813589
Dichloran|C11000	226.9396828	-1	[M+Na-2H]-	BIXZHMJUSMUDOQ-UHFFFAOYSA-N	C6H4Cl2N2O2	C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]	Nitrobenzenes	130.9000086
Dichloran|C11000	250.9631828	-1	[M+HCOO]-	BIXZHMJUSMUDOQ-UHFFFAOYSA-N	C6H4Cl2N2O2	C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]	Nitrobenzenes	131.9736539
2,6-Diethylaniline|C11001	148.1131496	-1	[M-H]-	FOYHNROGBXVLLX-UHFFFAOYSA-N	C10H15N	CCC1=C(C(=CC=C1)CC)N	Aniline and substituted anilines	135.8959232
2,6-Diethylaniline|C11001	170.0951496	-1	[M+Na-2H]-	FOYHNROGBXVLLX-UHFFFAOYSA-N	C10H15N	CCC1=C(C(=CC=C1)CC)N	Aniline and substituted anilines	137.3966837
2,6-Diethylaniline|C11001	194.1186496	-1	[M+HCOO]-	FOYHNROGBXVLLX-UHFFFAOYSA-N	C10H15N	CCC1=C(C(=CC=C1)CC)N	Aniline and substituted anilines	139.1148169
Isofenphos|C11002	344.1090661	-1	[M-H]-	HOQADATXFBOEGG-UHFFFAOYSA-N	C15H24NO4PS	CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	177.4723798
Isofenphos|C11002	366.0910661	-1	[M+Na-2H]-	HOQADATXFBOEGG-UHFFFAOYSA-N	C15H24NO4PS	CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	178.0632027
Isofenphos|C11002	390.1145661	-1	[M+HCOO]-	HOQADATXFBOEGG-UHFFFAOYSA-N	C15H24NO4PS	CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	178.8358369
2,4-Xylidine|C11003	120.0818494	-1	[M-H]-	CZZZABOKJQXEBO-UHFFFAOYSA-N	C8H11N	CC1=CC(=C(C=C1)N)C	m-Xylenes	123.8636999
2,4-Xylidine|C11003	142.0638494	-1	[M+Na-2H]-	CZZZABOKJQXEBO-UHFFFAOYSA-N	C8H11N	CC1=CC(=C(C=C1)N)C	m-Xylenes	126.0021422
2,4-Xylidine|C11003	166.0873494	-1	[M+HCOO]-	CZZZABOKJQXEBO-UHFFFAOYSA-N	C8H11N	CC1=CC(=C(C=C1)N)C	m-Xylenes	128.3989425
2,6-Dimethylaniline|C11004	120.0818494	-1	[M-H]-	UFFBMTHBGFGIHF-UHFFFAOYSA-N	C8H11N	CC1=C(C(=CC=C1)C)N	m-Xylenes	122.643295
2,6-Dimethylaniline|C11004	142.0638494	-1	[M+Na-2H]-	UFFBMTHBGFGIHF-UHFFFAOYSA-N	C8H11N	CC1=C(C(=CC=C1)C)N	m-Xylenes	124.788545
2,6-Dimethylaniline|C11004	166.0873494	-1	[M+HCOO]-	UFFBMTHBGFGIHF-UHFFFAOYSA-N	C8H11N	CC1=C(C(=CC=C1)C)N	m-Xylenes	127.1914618
Isoproturon|C11005	205.1346133	-1	[M-H]-	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	C12H18N2O	CC(C)C1=CC=C(C=C1)NC(=O)N(C)C	N-phenylureas	152.1453428
Isoproturon|C11005	227.1166133	-1	[M+Na-2H]-	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	C12H18N2O	CC(C)C1=CC=C(C=C1)NC(=O)N(C)C	N-phenylureas	152.9588691
Isoproturon|C11005	251.1401133	-1	[M+HCOO]-	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	C12H18N2O	CC(C)C1=CC=C(C=C1)NC(=O)N(C)C	N-phenylureas	153.9459698
2,4-Dinitrotoluene|C11006	181.0254567	-1	[M-H]-	RMBFBMJGBANMMK-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	128.3604997
2,4-Dinitrotoluene|C11006	203.0074567	-1	[M+Na-2H]-	RMBFBMJGBANMMK-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	128.7783062
2,4-Dinitrotoluene|C11006	227.0309567	-1	[M+HCOO]-	RMBFBMJGBANMMK-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	129.3076899
Linuron|C11007	247.004633	-1	[M-H]-	XKJMBINCVNINCA-UHFFFAOYSA-N	C9H10Cl2N2O2	CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	N-phenylureas	149.6076755
Linuron|C11007	268.986633	-1	[M+Na-2H]-	XKJMBINCVNINCA-UHFFFAOYSA-N	C9H10Cl2N2O2	CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	N-phenylureas	150.2485785
Linuron|C11007	293.010133	-1	[M+HCOO]-	XKJMBINCVNINCA-UHFFFAOYSA-N	C9H10Cl2N2O2	CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	N-phenylureas	151.0396606
2,6-Dinitrotoluene|C11008	181.0254567	-1	[M-H]-	XTRDKALNCIHHNI-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	128.3690614
2,6-Dinitrotoluene|C11008	203.0074567	-1	[M+Na-2H]-	XTRDKALNCIHHNI-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	128.7862036
2,6-Dinitrotoluene|C11008	227.0309567	-1	[M+HCOO]-	XTRDKALNCIHHNI-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	129.314866
Chlorbromuron|C11009	290.9541174	-1	[M-H]-	NLYNUTMZTCLNOO-UHFFFAOYSA-N	C9H10BrClN2O2	CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC	N-phenylureas	153.2425518
Chlorbromuron|C11009	312.9361174	-1	[M+Na-2H]-	NLYNUTMZTCLNOO-UHFFFAOYSA-N	C9H10BrClN2O2	CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC	N-phenylureas	154.1027604
Chlorbromuron|C11009	336.9596174	-1	[M+HCOO]-	NLYNUTMZTCLNOO-UHFFFAOYSA-N	C9H10BrClN2O2	CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC	N-phenylureas	155.1370577
2-Fluoroaniline|C11010	110.0411275	-1	[M-H]-	FTZQXOJYPFINKJ-UHFFFAOYSA-N	C6H6FN	C1=CC=C(C(=C1)N)F	Aniline and substituted anilines	117.7599388
2-Fluoroaniline|C11010	132.0231275	-1	[M+Na-2H]-	FTZQXOJYPFINKJ-UHFFFAOYSA-N	C6H6FN	C1=CC=C(C(=C1)N)F	Aniline and substituted anilines	120.2791988
2-Fluoroaniline|C11010	156.0466275	-1	[M+HCOO]-	FTZQXOJYPFINKJ-UHFFFAOYSA-N	C6H6FN	C1=CC=C(C(=C1)N)F	Aniline and substituted anilines	123.0793286
Metoxuron|C11011	227.0592554	-1	[M-H]-	DSRNRYQBBJQVCW-UHFFFAOYSA-N	C10H13ClN2O2	CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl	N-phenylureas	150.5697993
Metoxuron|C11011	249.0412554	-1	[M+Na-2H]-	DSRNRYQBBJQVCW-UHFFFAOYSA-N	C10H13ClN2O2	CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl	N-phenylureas	151.3083946
Metoxuron|C11011	273.0647554	-1	[M+HCOO]-	DSRNRYQBBJQVCW-UHFFFAOYSA-N	C10H13ClN2O2	CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl	N-phenylureas	152.2064686
Pencycuron|C11012	327.1269411	-1	[M-H]-	OGYFATSSENRIKG-UHFFFAOYSA-N	C19H21ClN2O	C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3	Chlorobenzenes	177.7671013
Pencycuron|C11012	349.1089411	-1	[M+Na-2H]-	OGYFATSSENRIKG-UHFFFAOYSA-N	C19H21ClN2O	C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3	Chlorobenzenes	177.639531
Pencycuron|C11012	373.1324411	-1	[M+HCOO]-	OGYFATSSENRIKG-UHFFFAOYSA-N	C19H21ClN2O	C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3	Chlorobenzenes	177.6290657
3-Fluoroaniline|C11013	110.0411275	-1	[M-H]-	QZVQQUVWFIZUBQ-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC(=C1)F)N	Aniline and substituted anilines	117.7451266
3-Fluoroaniline|C11013	132.0231275	-1	[M+Na-2H]-	QZVQQUVWFIZUBQ-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC(=C1)F)N	Aniline and substituted anilines	120.265059
3-Fluoroaniline|C11013	156.0466275	-1	[M+HCOO]-	QZVQQUVWFIZUBQ-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC(=C1)F)N	Aniline and substituted anilines	123.0659204
4-Fluoroaniline|C11014	110.0411275	-1	[M-H]-	KRZCOLNOCZKSDF-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC=C1N)F	Aniline and substituted anilines	119.1955384
4-Fluoroaniline|C11014	132.0231275	-1	[M+Na-2H]-	KRZCOLNOCZKSDF-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC=C1N)F	Aniline and substituted anilines	121.7037256
4-Fluoroaniline|C11014	156.0466275	-1	[M+HCOO]-	KRZCOLNOCZKSDF-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC=C1N)F	Aniline and substituted anilines	124.4930209
Aldicarb|C11015	189.0702988	-1	[M-H]-	QGLZXHRNAYXIBU-WEVVVXLNSA-N	C7H14N2O2S	CC(C)(/C=N/OC(=O)NC)SC	Carboximidic acids and derivatives	143.2346643
Aldicarb|C11015	211.0522988	-1	[M+Na-2H]-	QGLZXHRNAYXIBU-WEVVVXLNSA-N	C7H14N2O2S	CC(C)(/C=N/OC(=O)NC)SC	Carboximidic acids and derivatives	145.1008572
Aldicarb|C11015	235.0757988	-1	[M+HCOO]-	QGLZXHRNAYXIBU-WEVVVXLNSA-N	C7H14N2O2S	CC(C)(/C=N/OC(=O)NC)SC	Carboximidic acids and derivatives	147.2156845
Diphenylamine|C11016	168.0818494	-1	[M-H]-	DMBHHRLKUKUOEG-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)NC2=CC=CC=C2	Aniline and substituted anilines	137.7410368
Diphenylamine|C11016	190.0638494	-1	[M+Na-2H]-	DMBHHRLKUKUOEG-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)NC2=CC=CC=C2	Aniline and substituted anilines	137.9369005
Diphenylamine|C11016	214.0873494	-1	[M+HCOO]-	DMBHHRLKUKUOEG-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)NC2=CC=CC=C2	Aniline and substituted anilines	138.22852
Kresoxim-methyl|C11017	312.1241082	-1	[M-H]-	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	C18H19NO4	CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)OC	Phenol ethers	178.0477041
Kresoxim-methyl|C11017	334.1061082	-1	[M+Na-2H]-	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	C18H19NO4	CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)OC	Phenol ethers	177.7143235
Kresoxim-methyl|C11017	358.1296082	-1	[M+HCOO]-	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	C18H19NO4	CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)OC	Phenol ethers	177.4769923
Azinphos-methyl|C11018	315.99847	-1	[M-H]-	CJJOSEISRRTUQB-UHFFFAOYSA-N	C10H12N3O3PS2	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1	Benzotriazine organothiophosphates	163.0702621
Azinphos-methyl|C11018	337.98047	-1	[M+Na-2H]-	CJJOSEISRRTUQB-UHFFFAOYSA-N	C10H12N3O3PS2	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1	Benzotriazine organothiophosphates	162.8705509
Azinphos-methyl|C11018	362.00397	-1	[M+HCOO]-	CJJOSEISRRTUQB-UHFFFAOYSA-N	C10H12N3O3PS2	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1	Benzotriazine organothiophosphates	162.7679218
Pendimethalin|C11019	280.1302562	-1	[M-H]-	CHIFOSRWCNZCFN-UHFFFAOYSA-N	C13H19N3O4	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]	Dinitroanilines	165.7641079
Pendimethalin|C11019	302.1122562	-1	[M+Na-2H]-	CHIFOSRWCNZCFN-UHFFFAOYSA-N	C13H19N3O4	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]	Dinitroanilines	165.7916256
Pendimethalin|C11019	326.1357562	-1	[M+HCOO]-	CHIFOSRWCNZCFN-UHFFFAOYSA-N	C13H19N3O4	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]	Dinitroanilines	165.9336341
2,4-DP|C11020	232.9777495	-1	[M-H]-	MZHCENGPTKEIGP-UHFFFAOYSA-N	C9H8Cl2O3	CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl	2-phenoxypropionic acids	142.9806666
2,4-DP|C11020	254.9597495	-1	[M+Na-2H]-	MZHCENGPTKEIGP-UHFFFAOYSA-N	C9H8Cl2O3	CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl	2-phenoxypropionic acids	143.6260522
2,4-DP|C11020	278.9832495	-1	[M+HCOO]-	MZHCENGPTKEIGP-UHFFFAOYSA-N	C9H8Cl2O3	CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl	2-phenoxypropionic acids	144.4153758
Diclofop methyl|C11021	339.0196144	-1	[M-H]-	BACHBFVBHLGWSL-UHFFFAOYSA-N	C16H14Cl2O4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	171.6744941
Diclofop methyl|C11021	361.0016144	-1	[M+Na-2H]-	BACHBFVBHLGWSL-UHFFFAOYSA-N	C16H14Cl2O4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	171.1130076
Diclofop methyl|C11021	385.0251144	-1	[M+HCOO]-	BACHBFVBHLGWSL-UHFFFAOYSA-N	C16H14Cl2O4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	170.6234747
Butamifos|C11022	331.088665	-1	[M-H]-	OEYOMNZEMCPTKN-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[O-]	Nitrobenzenes	172.0556191
Butamifos|C11022	353.070665	-1	[M+Na-2H]-	OEYOMNZEMCPTKN-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[O-]	Nitrobenzenes	172.3016791
Butamifos|C11022	377.094165	-1	[M+HCOO]-	OEYOMNZEMCPTKN-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[O-]	Nitrobenzenes	172.6929763
O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate|C11023	331.088665	-1	[M-H]-	QTPNBILFQRXLNR-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])C	Nitrobenzenes	172.4798228
O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate|C11023	353.070665	-1	[M+Na-2H]-	QTPNBILFQRXLNR-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])C	Nitrobenzenes	172.7751308
O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate|C11023	377.094165	-1	[M+HCOO]-	QTPNBILFQRXLNR-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])C	Nitrobenzenes	173.222279
Fenoxaprop-ethyl|C11024	360.0644004	-1	[M-H]-	PQKBPHSEKWERTG-UHFFFAOYSA-N	C18H16ClNO5	CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl	2-phenoxypropionic acid esters	181.6480187
Fenoxaprop-ethyl|C11024	382.0464004	-1	[M+Na-2H]-	PQKBPHSEKWERTG-UHFFFAOYSA-N	C18H16ClNO5	CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl	2-phenoxypropionic acid esters	181.0087866
Fenoxaprop-ethyl|C11024	406.0699004	-1	[M+HCOO]-	PQKBPHSEKWERTG-UHFFFAOYSA-N	C18H16ClNO5	CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl	2-phenoxypropionic acid esters	180.4433293
Coumaphos|C11025	361.0071591	-1	[M-H]-	BXNANOICGRISHX-UHFFFAOYSA-N	C14H16ClO5PS	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C	Coumarins and derivatives	172.0589778
Coumaphos|C11025	382.9891591	-1	[M+Na-2H]-	BXNANOICGRISHX-UHFFFAOYSA-N	C14H16ClO5PS	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C	Coumarins and derivatives	171.6750472
Coumaphos|C11025	407.0126591	-1	[M+HCOO]-	BXNANOICGRISHX-UHFFFAOYSA-N	C14H16ClO5PS	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C	Coumarins and derivatives	171.3891045
Coumaphos anti-dimer|C11026	723.0216181	-1	[M-H]-	KPPSNIXPCINDBZ-UHFFFAOYSA-N	C28H32Cl2O10P2S2	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C3(C(C(=O)O2)(C4(C3(C(=O)OC5=C4C=CC(=C5)OP(=S)(OCC)OCC)Cl)C)Cl)C	3,4-dihydrocoumarins	193.2751639
Coumaphos anti-dimer|C11026	745.0036181	-1	[M+Na-2H]-	KPPSNIXPCINDBZ-UHFFFAOYSA-N	C28H32Cl2O10P2S2	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C3(C(C(=O)O2)(C4(C3(C(=O)OC5=C4C=CC(=C5)OP(=S)(OCC)OCC)Cl)C)Cl)C	3,4-dihydrocoumarins	195.3636428
Coumaphos anti-dimer|C11026	769.0271181	-1	[M+HCOO]-	KPPSNIXPCINDBZ-UHFFFAOYSA-N	C28H32Cl2O10P2S2	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C3(C(C(=O)O2)(C4(C3(C(=O)OC5=C4C=CC(=C5)OP(=S)(OCC)OCC)Cl)C)Cl)C	3,4-dihydrocoumarins	197.7966994
Phosalone|C11028	365.9795644	-1	[M-H]-	IOUNQDKNJZEDEP-UHFFFAOYSA-N	C12H15ClNO4PS2	CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O	Benzoxazolones	162.1593853
Phosalone|C11028	387.9615644	-1	[M+Na-2H]-	IOUNQDKNJZEDEP-UHFFFAOYSA-N	C12H15ClNO4PS2	CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O	Benzoxazolones	161.7555696
Phosalone|C11028	411.9850644	-1	[M+HCOO]-	IOUNQDKNJZEDEP-UHFFFAOYSA-N	C12H15ClNO4PS2	CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O	Benzoxazolones	161.4403894
Fluazifop butyl|C11029	382.1271429	-1	[M-H]-	VAIZTNZGPYBOGF-UHFFFAOYSA-N	C19H20F3NO4	CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F	2-phenoxypropionic acid esters	187.4305408
Fluazifop butyl|C11029	404.1091429	-1	[M+Na-2H]-	VAIZTNZGPYBOGF-UHFFFAOYSA-N	C19H20F3NO4	CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F	2-phenoxypropionic acid esters	187.5861696
Fluazifop butyl|C11029	428.1326429	-1	[M+HCOO]-	VAIZTNZGPYBOGF-UHFFFAOYSA-N	C19H20F3NO4	CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F	2-phenoxypropionic acid esters	187.8957705
Quinalphos|C11030	297.0468001	-1	[M-H]-	JYQUHIFYBATCCY-UHFFFAOYSA-N	C12H15N2O3PS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	Quinoxalines	163.3439859
Quinalphos|C11030	319.0288001	-1	[M+Na-2H]-	JYQUHIFYBATCCY-UHFFFAOYSA-N	C12H15N2O3PS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	Quinoxalines	163.2480919
Quinalphos|C11030	343.0523001	-1	[M+HCOO]-	JYQUHIFYBATCCY-UHFFFAOYSA-N	C12H15N2O3PS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	Quinoxalines	163.2557662
Haloxyfop methyl|C11031	374.0412203	-1	[M-H]-	MFSWTRQUCLNFOM-UHFFFAOYSA-N	C16H13ClF3NO4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	2-phenoxypropionic acid esters	178.8010656
Haloxyfop methyl|C11031	396.0232203	-1	[M+Na-2H]-	MFSWTRQUCLNFOM-UHFFFAOYSA-N	C16H13ClF3NO4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	2-phenoxypropionic acid esters	178.3121664
Haloxyfop methyl|C11031	420.0467203	-1	[M+HCOO]-	MFSWTRQUCLNFOM-UHFFFAOYSA-N	C16H13ClF3NO4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	2-phenoxypropionic acid esters	177.9105911
Trichlopyr|C11032	253.9183761	-1	[M-H]-	REEQLXCGVXDJSQ-UHFFFAOYSA-N	C7H4Cl3NO3	C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl	Polyhalopyridines	141.0053411
Trichlopyr|C11032	275.9003761	-1	[M+Na-2H]-	REEQLXCGVXDJSQ-UHFFFAOYSA-N	C7H4Cl3NO3	C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl	Polyhalopyridines	141.5831124
Trichlopyr|C11032	299.9238761	-1	[M+HCOO]-	REEQLXCGVXDJSQ-UHFFFAOYSA-N	C7H4Cl3NO3	C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl	Polyhalopyridines	142.3004363
1-Aminomethylphosphonic acid|C11033	110.0012297	-1	[M-H]-	MGRVRXRGTBOSHW-UHFFFAOYSA-N	CH6NO3P	C(N)P(=O)(O)O	Organic phosphonic acids	126.2683088
1-Aminomethylphosphonic acid|C11033	131.9832297	-1	[M+Na-2H]-	MGRVRXRGTBOSHW-UHFFFAOYSA-N	CH6NO3P	C(N)P(=O)(O)O	Organic phosphonic acids	131.0657154
1-Aminomethylphosphonic acid|C11033	156.0067297	-1	[M+HCOO]-	MGRVRXRGTBOSHW-UHFFFAOYSA-N	CH6NO3P	C(N)P(=O)(O)O	Organic phosphonic acids	136.3315762
MK-129|C11034	366.0902213	-1	[M-H]-	ZHKWNOGSHWXSDY-UHFFFAOYSA-N	C21H18ClNO3	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl	Phenylpyrrolines	184.5435376
MK-129|C11034	388.0722213	-1	[M+Na-2H]-	ZHKWNOGSHWXSDY-UHFFFAOYSA-N	C21H18ClNO3	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl	Phenylpyrrolines	184.1294818
MK-129|C11034	412.0957213	-1	[M+HCOO]-	ZHKWNOGSHWXSDY-UHFFFAOYSA-N	C21H18ClNO3	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl	Phenylpyrrolines	183.8144306
Flumioxazin|C11035	353.0942853	-1	[M-H]-	FOUWCSDKDDHKQP-UHFFFAOYSA-N	C19H15FN2O4	C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F	Benzoxazinones	179.9053271
Flumioxazin|C11035	375.0762853	-1	[M+Na-2H]-	FOUWCSDKDDHKQP-UHFFFAOYSA-N	C19H15FN2O4	C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F	Benzoxazinones	179.3595165
Flumioxazin|C11035	399.0997853	-1	[M+HCOO]-	FOUWCSDKDDHKQP-UHFFFAOYSA-N	C19H15FN2O4	C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F	Benzoxazinones	178.893902
Bromobenzene|C11036	154.9501623	-1	[M-H]-	QARVLSVVCXYDNA-UHFFFAOYSA-N	C6H5Br	C1=CC=C(C=C1)Br	Bromobenzenes	123.7168967
Bromobenzene|C11036	176.9321623	-1	[M+Na-2H]-	QARVLSVVCXYDNA-UHFFFAOYSA-N	C6H5Br	C1=CC=C(C=C1)Br	Bromobenzenes	126.826065
Bromobenzene|C11036	200.9556623	-1	[M+HCOO]-	QARVLSVVCXYDNA-UHFFFAOYSA-N	C6H5Br	C1=CC=C(C=C1)Br	Bromobenzenes	130.2692685
Chlorothalonil|C11037	262.8742587	-1	[M-H]-	CRQQGFGUEAVUIL-UHFFFAOYSA-N	C8Cl4N2	C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl	Benzonitriles	130.373581
Chlorothalonil|C11037	284.8562587	-1	[M+Na-2H]-	CRQQGFGUEAVUIL-UHFFFAOYSA-N	C8Cl4N2	C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl	Benzonitriles	130.5953926
Chlorothalonil|C11037	308.8797587	-1	[M+HCOO]-	CRQQGFGUEAVUIL-UHFFFAOYSA-N	C8Cl4N2	C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl	Benzonitriles	130.9216071
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate|C11038	416.0265318	-1	[M-H]-	RQKDPSTWKKMBPM-XLPZGREQSA-N	C10H17N3O11P2	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)O)O	Organic pyrophosphates	179.305465
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate|C11038	438.0085318	-1	[M+Na-2H]-	RQKDPSTWKKMBPM-XLPZGREQSA-N	C10H17N3O11P2	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)O)O	Organic pyrophosphates	179.38765
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate|C11038	462.0320318	-1	[M+HCOO]-	RQKDPSTWKKMBPM-XLPZGREQSA-N	C10H17N3O11P2	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)O)O	Organic pyrophosphates	179.6116084
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate|C11039	495.9928623	-1	[M-H]-	DLHNIFPAUZVLLA-XLPZGREQSA-N	C10H18N3O14P3	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	189.7686732
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate|C11039	517.9748623	-1	[M+Na-2H]-	DLHNIFPAUZVLLA-XLPZGREQSA-N	C10H18N3O14P3	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	190.2111215
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate|C11039	541.9983623	-1	[M+HCOO]-	DLHNIFPAUZVLLA-XLPZGREQSA-N	C10H18N3O14P3	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pyrimidine 2'-deoxyribonucleoside triphosphates	190.836378
Dichlobenil|C11040	169.9569545	-1	[M-H]-	YOYAIZYFCNQIRF-UHFFFAOYSA-N	C7H3Cl2N	C1=CC(=C(C(=C1)Cl)C#N)Cl	Dichlorobenzenes	122.0321239
Dichlobenil|C11040	191.9389545	-1	[M+Na-2H]-	YOYAIZYFCNQIRF-UHFFFAOYSA-N	C7H3Cl2N	C1=CC(=C(C(=C1)Cl)C#N)Cl	Dichlorobenzenes	123.5284249
Dichlobenil|C11040	215.9624545	-1	[M+HCOO]-	YOYAIZYFCNQIRF-UHFFFAOYSA-N	C7H3Cl2N	C1=CC(=C(C(=C1)Cl)C#N)Cl	Dichlorobenzenes	125.225164
Chlorthiamid|C11041	203.9446756	-1	[M-H]-	KGKGSIUWJCAFPX-UHFFFAOYSA-N	C7H5Cl2NS	C1=CC(=C(C(=C1)Cl)C(=S)N)Cl	Dichlorobenzenes	128.9677444
Chlorthiamid|C11041	225.9266756	-1	[M+Na-2H]-	KGKGSIUWJCAFPX-UHFFFAOYSA-N	C7H5Cl2NS	C1=CC(=C(C(=C1)Cl)C(=S)N)Cl	Dichlorobenzenes	130.2535606
Chlorthiamid|C11041	249.9501756	-1	[M+HCOO]-	KGKGSIUWJCAFPX-UHFFFAOYSA-N	C7H5Cl2NS	C1=CC(=C(C(=C1)Cl)C(=S)N)Cl	Dichlorobenzenes	131.7285605
Hexachlorobenzene|C11042	280.8058161	-1	[M-H]-	CKAPSXZOOQJIBF-UHFFFAOYSA-N	C6Cl6	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	Chlorobenzenes	111.4554831
Hexachlorobenzene|C11042	302.7878161	-1	[M+Na-2H]-	CKAPSXZOOQJIBF-UHFFFAOYSA-N	C6Cl6	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	Chlorobenzenes	111.909777
Hexachlorobenzene|C11042	326.8113161	-1	[M+HCOO]-	CKAPSXZOOQJIBF-UHFFFAOYSA-N	C6Cl6	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	Chlorobenzenes	112.4852948
Methoxychlor|C11043	343.0064629	-1	[M-H]-	IAKOZHOLGAGEJT-UHFFFAOYSA-N	C16H15Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl	Diphenylmethanes	169.0186975
Methoxychlor|C11043	364.9884629	-1	[M+Na-2H]-	IAKOZHOLGAGEJT-UHFFFAOYSA-N	C16H15Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl	Diphenylmethanes	168.6954482
Methoxychlor|C11043	389.0119629	-1	[M+HCOO]-	IAKOZHOLGAGEJT-UHFFFAOYSA-N	C16H15Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl	Diphenylmethanes	168.476885
2,2',4,4',5-Pentachlorodiphenyl ether|C11044	338.8710032	-1	[M-H]-	AVURWLKSFZBANQ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl	NA	128.6559039
2,2',4,4',5-Pentachlorodiphenyl ether|C11044	360.8530032	-1	[M+Na-2H]-	AVURWLKSFZBANQ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl	NA	127.3500492
2,2',4,4',5-Pentachlorodiphenyl ether|C11044	384.8765032	-1	[M+HCOO]-	AVURWLKSFZBANQ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl	NA	126.0382582
Aspartame|C11045	293.1142718	-1	[M-H]-	IAOZJIPTCAWIRG-QWRGUYRKSA-N	C14H18N2O5	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N	Peptides	167.8659072
Aspartame|C11045	315.0962718	-1	[M+Na-2H]-	IAOZJIPTCAWIRG-QWRGUYRKSA-N	C14H18N2O5	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N	Peptides	168.1240737
Aspartame|C11045	339.1197718	-1	[M+HCOO]-	IAOZJIPTCAWIRG-QWRGUYRKSA-N	C14H18N2O5	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N	Peptides	168.5282414
Azadirachtinin|C11047	719.2556357	-1	[M-H]-	PRHIFRRGZHSCGI-WKVRWLKDSA-N	C35H44O16	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]5([C@@H]3O[C@]6([C@@]5([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)O)C(=O)OC)OC(=O)C	Naphthofurans	250.1125654
Azadirachtinin|C11047	741.2376357	-1	[M+Na-2H]-	PRHIFRRGZHSCGI-WKVRWLKDSA-N	C35H44O16	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]5([C@@H]3O[C@]6([C@@]5([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)O)C(=O)OC)OC(=O)C	Naphthofurans	253.6465286
Azadirachtinin|C11047	765.2611357	-1	[M+HCOO]-	PRHIFRRGZHSCGI-WKVRWLKDSA-N	C35H44O16	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]5([C@@H]3O[C@]6([C@@]5([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)O)C(=O)OC)OC(=O)C	Naphthofurans	257.6335368
Brassicanal A|C11048	190.033185	-1	[M-H]-	QSSMEVWVRIEBSR-UHFFFAOYSA-N	C10H9NOS	CSC1=C(C2=CC=CC=C2N1)C=O	Indoles	139.7315995
Brassicanal A|C11048	212.015185	-1	[M+Na-2H]-	QSSMEVWVRIEBSR-UHFFFAOYSA-N	C10H9NOS	CSC1=C(C2=CC=CC=C2N1)C=O	Indoles	140.078506
Brassicanal A|C11048	236.038685	-1	[M+HCOO]-	QSSMEVWVRIEBSR-UHFFFAOYSA-N	C10H9NOS	CSC1=C(C2=CC=CC=C2N1)C=O	Indoles	140.5404485
25-Hydroxy-24-epi-brassinolide|C11050	495.3327043	-1	[M-H]-	IGZXDKCXHICLQE-LSYAKQBXSA-N	C28H48O7	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)(C)O)O)O	Brassinolides and derivatives	216.5239494
25-Hydroxy-24-epi-brassinolide|C11050	517.3147043	-1	[M+Na-2H]-	IGZXDKCXHICLQE-LSYAKQBXSA-N	C28H48O7	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)(C)O)O)O	Brassinolides and derivatives	219.2482071
25-Hydroxy-24-epi-brassinolide|C11050	541.3382043	-1	[M+HCOO]-	IGZXDKCXHICLQE-LSYAKQBXSA-N	C28H48O7	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)(C)O)O)O	Brassinolides and derivatives	222.3909283
26-Hydroxy-24-epi-brassinolide|C11051	495.3327043	-1	[M-H]-	WPKOZIBAIWHRJZ-SMYQFUGUSA-N	C28H48O7	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)CO)O)O	Brassinolides and derivatives	215.3559063
26-Hydroxy-24-epi-brassinolide|C11051	517.3147043	-1	[M+Na-2H]-	WPKOZIBAIWHRJZ-SMYQFUGUSA-N	C28H48O7	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)CO)O)O	Brassinolides and derivatives	218.0714518
26-Hydroxy-24-epi-brassinolide|C11051	541.3382043	-1	[M+HCOO]-	WPKOZIBAIWHRJZ-SMYQFUGUSA-N	C28H48O7	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)CO)O)O	Brassinolides and derivatives	221.2052503
7-Ethoxycoumarin|C11052	189.0556943	-1	[M-H]-	LIFAQMGORKPVDH-UHFFFAOYSA-N	C11H10O3	CCOC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	141.8032114
7-Ethoxycoumarin|C11052	211.0376943	-1	[M+Na-2H]-	LIFAQMGORKPVDH-UHFFFAOYSA-N	C11H10O3	CCOC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	141.9365659
7-Ethoxycoumarin|C11052	235.0611943	-1	[M+HCOO]-	LIFAQMGORKPVDH-UHFFFAOYSA-N	C11H10O3	CCOC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	142.1719599
9,10-Dihydrokadsurenone|C11053	357.1707241	-1	[M-H]-	SLMFJWTXIZCNBN-UBWHGVKJSA-N	C21H26O5	CCCC1=C[C@@]2([C@@H]([C@H](OC2=CC1=O)C3=CC(=C(C=C3)OC)OC)C)OC	2-arylbenzofuran flavonoids	192.847369
9,10-Dihydrokadsurenone|C11053	379.1527241	-1	[M+Na-2H]-	SLMFJWTXIZCNBN-UBWHGVKJSA-N	C21H26O5	CCCC1=C[C@@]2([C@@H]([C@H](OC2=CC1=O)C3=CC(=C(C=C3)OC)OC)C)OC	2-arylbenzofuran flavonoids	193.4810438
9,10-Dihydrokadsurenone|C11053	403.1762241	-1	[M+HCOO]-	SLMFJWTXIZCNBN-UBWHGVKJSA-N	C21H26O5	CCCC1=C[C@@]2([C@@H]([C@H](OC2=CC1=O)C3=CC(=C(C=C3)OC)OC)C)OC	2-arylbenzofuran flavonoids	194.3264246
Spinosyn A|C11054	730.4535478	-1	[M-H]-	SRJQTHAZUNRMPR-UYQKXTDMSA-N	C41H65NO10	CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C	Aminoglycosides	235.6536427
Spinosyn A|C11054	752.4355478	-1	[M+Na-2H]-	SRJQTHAZUNRMPR-UYQKXTDMSA-N	C41H65NO10	CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C	Aminoglycosides	241.1736131
Spinosyn A|C11054	776.4590478	-1	[M+HCOO]-	SRJQTHAZUNRMPR-UYQKXTDMSA-N	C41H65NO10	CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C	Aminoglycosides	247.308495
Spinosyn B|C11055	716.4378977	-1	[M-H]-	VESRDXZDAAOUHS-KXRJSVEISA-N	C40H63NO10	CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)NC	Aminoglycosides	236.2866532
Spinosyn B|C11055	738.4198977	-1	[M+Na-2H]-	VESRDXZDAAOUHS-KXRJSVEISA-N	C40H63NO10	CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)NC	Aminoglycosides	241.5550197
Spinosyn B|C11055	762.4433977	-1	[M+HCOO]-	VESRDXZDAAOUHS-KXRJSVEISA-N	C40H63NO10	CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)NC	Aminoglycosides	247.4222994
Spinosyn D|C11056	744.4691979	-1	[M-H]-	RDECBWLKMPEKPM-PSCJHHPTSA-N	C42H67NO10	CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C	Aminoglycosides	234.1088192
Spinosyn D|C11056	766.4511979	-1	[M+Na-2H]-	RDECBWLKMPEKPM-PSCJHHPTSA-N	C42H67NO10	CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C	Aminoglycosides	239.8543724
Spinosyn D|C11056	790.4746979	-1	[M+HCOO]-	RDECBWLKMPEKPM-PSCJHHPTSA-N	C42H67NO10	CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C	Aminoglycosides	246.2284148
3,4,3',4'-Tetrachlorobiphenyl|C11057	288.915061	-1	[M-H]-	UQMGJOKDKOLIDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	133.3392662
3,4,3',4'-Tetrachlorobiphenyl|C11057	310.897061	-1	[M+Na-2H]-	UQMGJOKDKOLIDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	132.5861879
3,4,3',4'-Tetrachlorobiphenyl|C11057	334.920561	-1	[M+HCOO]-	UQMGJOKDKOLIDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	131.8741495
1,2,3,4-Tetrachlorodibenzodioxin|C11058	318.8892401	-1	[M-H]-	DJHHDLMTUOLVHY-UHFFFAOYSA-N	C12H4Cl4O2	C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	135.9438824
1,2,3,4-Tetrachlorodibenzodioxin|C11058	340.8712401	-1	[M+Na-2H]-	DJHHDLMTUOLVHY-UHFFFAOYSA-N	C12H4Cl4O2	C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	134.5585266
1,2,3,4-Tetrachlorodibenzodioxin|C11058	364.8947401	-1	[M+HCOO]-	DJHHDLMTUOLVHY-UHFFFAOYSA-N	C12H4Cl4O2	C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	133.1534489
1,3,6,8-Tetrachlorodibenzo-p-dioxin|C11059	318.8892401	-1	[M-H]-	OTQFXRBLGNEOGH-UHFFFAOYSA-N	C12H4Cl4O2	C1=C(C=C2C(=C1Cl)OC3=CC(=CC(=C3O2)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	138.5236619
1,3,6,8-Tetrachlorodibenzo-p-dioxin|C11059	340.8712401	-1	[M+Na-2H]-	OTQFXRBLGNEOGH-UHFFFAOYSA-N	C12H4Cl4O2	C1=C(C=C2C(=C1Cl)OC3=CC(=CC(=C3O2)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	137.1966872
1,3,6,8-Tetrachlorodibenzo-p-dioxin|C11059	364.8947401	-1	[M+HCOO]-	OTQFXRBLGNEOGH-UHFFFAOYSA-N	C12H4Cl4O2	C1=C(C=C2C(=C1Cl)OC3=CC(=CC(=C3O2)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	135.8560136
all-trans-Retinoyl-beta-glucuronide|C11061	475.2337184	-1	[M-H]-	MTGFYEHKPMOVNE-NEFMKCFNSA-N	C26H36O8	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C	Diterpene glycosides	214.4590572
all-trans-Retinoyl-beta-glucuronide|C11061	497.2157184	-1	[M+Na-2H]-	MTGFYEHKPMOVNE-NEFMKCFNSA-N	C26H36O8	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C	Diterpene glycosides	216.5593125
all-trans-Retinoyl-beta-glucuronide|C11061	521.2392184	-1	[M+HCOO]-	MTGFYEHKPMOVNE-NEFMKCFNSA-N	C26H36O8	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C	Diterpene glycosides	219.0181173
4-Hydroxybutyryl-CoA|C11062	852.1446887	-1	[M-H]-	BAMBWCGEVIAQBF-CITAKDKDSA-N	C25H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCO)O	Acyl CoAs	254.012796
4-Hydroxybutyryl-CoA|C11062	874.1266887	-1	[M+Na-2H]-	BAMBWCGEVIAQBF-CITAKDKDSA-N	C25H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCO)O	Acyl CoAs	258.1219332
4-Hydroxybutyryl-CoA|C11062	898.1501887	-1	[M+HCOO]-	BAMBWCGEVIAQBF-CITAKDKDSA-N	C25H42N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCO)O	Acyl CoAs	262.6841863
Chlornitrofen|C11063	315.9340261	-1	[M-H]-	XQNAUQUKWRBODG-UHFFFAOYSA-N	C12H6Cl3NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl	Diphenylethers	143.2778248
Chlornitrofen|C11063	337.9160261	-1	[M+Na-2H]-	XQNAUQUKWRBODG-UHFFFAOYSA-N	C12H6Cl3NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl	Diphenylethers	141.9871994
Chlornitrofen|C11063	361.9395261	-1	[M+HCOO]-	XQNAUQUKWRBODG-UHFFFAOYSA-N	C12H6Cl3NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl	Diphenylethers	140.6886219
Fluorodifen|C11064	327.023406	-1	[M-H]-	HHMCAJWVGYGUEF-UHFFFAOYSA-N	C13H7F3N2O5	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]	Diphenylethers	157.8220125
Fluorodifen|C11064	349.005406	-1	[M+Na-2H]-	HHMCAJWVGYGUEF-UHFFFAOYSA-N	C13H7F3N2O5	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]	Diphenylethers	156.1667921
Fluorodifen|C11064	373.028906	-1	[M+HCOO]-	HHMCAJWVGYGUEF-UHFFFAOYSA-N	C13H7F3N2O5	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]	Diphenylethers	154.4791012
Nitrofen|C11065	281.9729985	-1	[M-H]-	XITQUSLLOSKDTB-UHFFFAOYSA-N	C12H7Cl2NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	147.2087729
Nitrofen|C11065	303.9549985	-1	[M+Na-2H]-	XITQUSLLOSKDTB-UHFFFAOYSA-N	C12H7Cl2NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	146.1742308
Nitrofen|C11065	327.9784985	-1	[M+HCOO]-	XITQUSLLOSKDTB-UHFFFAOYSA-N	C12H7Cl2NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	145.1478836
Bifenox|C11066	339.9784778	-1	[M-H]-	SUSRORUBZHMPCO-UHFFFAOYSA-N	C14H9Cl2NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	161.1658037
Bifenox|C11066	361.9604778	-1	[M+Na-2H]-	SUSRORUBZHMPCO-UHFFFAOYSA-N	C14H9Cl2NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	160.1046961
Bifenox|C11066	385.9839778	-1	[M+HCOO]-	SUSRORUBZHMPCO-UHFFFAOYSA-N	C14H9Cl2NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	159.0672559
MC-3761|C11067	373.9395055	-1	[M-H]-	KZPZKNHAIWLBJQ-UHFFFAOYSA-N	C14H8Cl3NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]	Diphenylethers	157.7355595
MC-3761|C11067	395.9215055	-1	[M+Na-2H]-	KZPZKNHAIWLBJQ-UHFFFAOYSA-N	C14H8Cl3NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]	Diphenylethers	156.5126692
MC-3761|C11067	419.9450055	-1	[M+HCOO]-	KZPZKNHAIWLBJQ-UHFFFAOYSA-N	C14H8Cl3NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]	Diphenylethers	155.3052816
MC-5127|C11068	353.9941279	-1	[M-H]-	KIDNVGVZYUJAHZ-UHFFFAOYSA-N	C15H11Cl2NO5	CCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	164.8562589
MC-5127|C11068	375.9761279	-1	[M+Na-2H]-	KIDNVGVZYUJAHZ-UHFFFAOYSA-N	C15H11Cl2NO5	CCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	163.7782716
MC-5127|C11068	399.9996279	-1	[M+HCOO]-	KIDNVGVZYUJAHZ-UHFFFAOYSA-N	C15H11Cl2NO5	CCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	162.728112
MC-6063|C11069	324.0080284	-1	[M-H]-	ROCVQRONLLDHFQ-UHFFFAOYSA-N	C14H9ClFNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)Cl)[N+](=O)[O-]	Diphenylethers	162.5756855
MC-6063|C11069	345.9900284	-1	[M+Na-2H]-	ROCVQRONLLDHFQ-UHFFFAOYSA-N	C14H9ClFNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)Cl)[N+](=O)[O-]	Diphenylethers	161.5238907
MC-6063|C11069	370.0135284	-1	[M+HCOO]-	ROCVQRONLLDHFQ-UHFFFAOYSA-N	C14H9ClFNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)Cl)[N+](=O)[O-]	Diphenylethers	160.4936316
MC-7181|C11070	357.969056	-1	[M-H]-	VDTUHFXWUUZATR-UHFFFAOYSA-N	C14H8Cl2FNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2F)Cl)Cl)[N+](=O)[O-]	Diphenylethers	160.7510941
MC-7181|C11070	379.951056	-1	[M+Na-2H]-	VDTUHFXWUUZATR-UHFFFAOYSA-N	C14H8Cl2FNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2F)Cl)Cl)[N+](=O)[O-]	Diphenylethers	159.5533167
MC-7181|C11070	403.974556	-1	[M+HCOO]-	VDTUHFXWUUZATR-UHFFFAOYSA-N	C14H8Cl2FNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2F)Cl)Cl)[N+](=O)[O-]	Diphenylethers	158.3699824
Aminocarb|C11071	207.1138779	-1	[M-H]-	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	C11H16N2O2	CC1=C(C=CC(=C1)OC(=O)NC)N(C)C	Phenoxy compounds	150.4813988
Aminocarb|C11071	229.0958779	-1	[M+Na-2H]-	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	C11H16N2O2	CC1=C(C=CC(=C1)OC(=O)NC)N(C)C	Phenoxy compounds	151.178548
Aminocarb|C11071	253.1193779	-1	[M+HCOO]-	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	C11H16N2O2	CC1=C(C=CC(=C1)OC(=O)NC)N(C)C	Phenoxy compounds	152.0340956
THTA|C11072	145.0328506	-1	[M-H]-	YNFYCBDMMKUYKX-UHFFFAOYSA-N	C6H10O2S	C1CC(SC1)CC(=O)O	Thiolanes	132.6859944
THTA|C11072	167.0148506	-1	[M+Na-2H]-	YNFYCBDMMKUYKX-UHFFFAOYSA-N	C6H10O2S	C1CC(SC1)CC(=O)O	Thiolanes	134.7984612
THTA|C11072	191.0383506	-1	[M+HCOO]-	YNFYCBDMMKUYKX-UHFFFAOYSA-N	C6H10O2S	C1CC(SC1)CC(=O)O	Thiolanes	137.1703798
Benfuracarb|C11073	409.1802433	-1	[M-H]-	FYZBOYWSHKHDMT-UHFFFAOYSA-N	C20H30N2O5S	CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	Coumarans	200.155867
Benfuracarb|C11073	431.1622433	-1	[M+Na-2H]-	FYZBOYWSHKHDMT-UHFFFAOYSA-N	C20H30N2O5S	CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	Coumarans	201.0257215
Benfuracarb|C11073	455.1857433	-1	[M+HCOO]-	FYZBOYWSHKHDMT-UHFFFAOYSA-N	C20H30N2O5S	CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	Coumarans	202.1246983
THTC|C11074	131.0172006	-1	[M-H]-	MZOYMQRKTJRHGJ-UHFFFAOYSA-N	C5H8O2S	C1CC(SC1)C(=O)O	Thiolanes	128.0600127
THTC|C11074	152.9992006	-1	[M+Na-2H]-	MZOYMQRKTJRHGJ-UHFFFAOYSA-N	C5H8O2S	C1CC(SC1)C(=O)O	Thiolanes	130.6084596
THTC|C11074	177.0227006	-1	[M+HCOO]-	MZOYMQRKTJRHGJ-UHFFFAOYSA-N	C5H8O2S	C1CC(SC1)C(=O)O	Thiolanes	133.446801
Carbetamide|C11075	235.1087925	-1	[M-H]-	AMRQXHFXNZFDCH-VIFPVBQESA-N	C12H16N2O3	CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1	Phenylcarbamic acid esters	156.6507671
Carbetamide|C11075	257.0907925	-1	[M+Na-2H]-	AMRQXHFXNZFDCH-VIFPVBQESA-N	C12H16N2O3	CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1	Phenylcarbamic acid esters	157.1081819
Carbetamide|C11075	281.1142925	-1	[M+HCOO]-	AMRQXHFXNZFDCH-VIFPVBQESA-N	C12H16N2O3	CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1	Phenylcarbamic acid esters	157.7085605
2-N-Dodecyltetrahydrothiophene|C11076	255.2151723	-1	[M-H]-	OGNMSZFPUKYWMR-UHFFFAOYSA-N	C16H32S	CCCCCCCCCCCCC1CCCS1	Thiolanes	177.3215553
2-N-Dodecyltetrahydrothiophene|C11076	277.1971723	-1	[M+Na-2H]-	OGNMSZFPUKYWMR-UHFFFAOYSA-N	C16H32S	CCCCCCCCCCCCC1CCCS1	Thiolanes	178.4753561
2-N-Dodecyltetrahydrothiophene|C11076	301.2206723	-1	[M+HCOO]-	OGNMSZFPUKYWMR-UHFFFAOYSA-N	C16H32S	CCCCCCCCCCCCC1CCCS1	Thiolanes	179.8806928
Diethofencarb|C11077	266.1397583	-1	[M-H]-	LNJNFVJKDJYTEU-UHFFFAOYSA-N	C14H21NO4	CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC	Phenylcarbamic acid esters	166.2231369
Diethofencarb|C11077	288.1217583	-1	[M+Na-2H]-	LNJNFVJKDJYTEU-UHFFFAOYSA-N	C14H21NO4	CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC	Phenylcarbamic acid esters	166.6823537
Diethofencarb|C11077	312.1452583	-1	[M+HCOO]-	LNJNFVJKDJYTEU-UHFFFAOYSA-N	C14H21NO4	CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC	Phenylcarbamic acid esters	167.2953453
Fenoxycarb|C11078	300.1241082	-1	[M-H]-	HJUFTIJOISQSKQ-UHFFFAOYSA-N	C17H19NO4	CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2	Diphenylethers	175.8584569
Fenoxycarb|C11078	322.1061082	-1	[M+Na-2H]-	HJUFTIJOISQSKQ-UHFFFAOYSA-N	C17H19NO4	CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2	Diphenylethers	175.4978771
Fenoxycarb|C11078	346.1296082	-1	[M+HCOO]-	HJUFTIJOISQSKQ-UHFFFAOYSA-N	C17H19NO4	CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2	Diphenylethers	175.2275259
Pirimicarb|C11079	237.135676	-1	[M-H]-	YFGYUFNIOHWBOB-UHFFFAOYSA-N	C11H18N4O2	CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C	Dialkylarylamines	158.7052577
Pirimicarb|C11079	259.117676	-1	[M+Na-2H]-	YFGYUFNIOHWBOB-UHFFFAOYSA-N	C11H18N4O2	CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C	Dialkylarylamines	159.2749716
Pirimicarb|C11079	283.141176	-1	[M+HCOO]-	YFGYUFNIOHWBOB-UHFFFAOYSA-N	C11H18N4O2	CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C	Dialkylarylamines	159.9964989
Cartap|C11080	236.0532688	-1	[M-H]-	IRUJZVNXZWPBMU-UHFFFAOYSA-N	C7H15N3O2S2	CN(C)C(CSC(=O)N)CSC(=O)N	Thiocarbamic acid derivatives	150.3784244
Cartap|C11080	258.0352688	-1	[M+Na-2H]-	IRUJZVNXZWPBMU-UHFFFAOYSA-N	C7H15N3O2S2	CN(C)C(CSC(=O)N)CSC(=O)N	Thiocarbamic acid derivatives	151.8011728
Cartap|C11080	282.0587688	-1	[M+HCOO]-	IRUJZVNXZWPBMU-UHFFFAOYSA-N	C7H15N3O2S2	CN(C)C(CSC(=O)N)CSC(=O)N	Thiocarbamic acid derivatives	153.4418978
EPTC|C11081	188.1114354	-1	[M-H]-	GUVLYNGULCJVDO-UHFFFAOYSA-N	C9H19NOS	CCCN(CCC)C(=O)SCC	Thiocarbamic acid derivatives	145.5195278
EPTC|C11081	210.0934354	-1	[M+Na-2H]-	GUVLYNGULCJVDO-UHFFFAOYSA-N	C9H19NOS	CCCN(CCC)C(=O)SCC	Thiocarbamic acid derivatives	147.5363506
EPTC|C11081	234.1169354	-1	[M+HCOO]-	GUVLYNGULCJVDO-UHFFFAOYSA-N	C9H19NOS	CCCN(CCC)C(=O)SCC	Thiocarbamic acid derivatives	149.8190795
2-N-Undecyltetrahydrothiophene|C11082	241.1995222	-1	[M-H]-	TXCPNHXTBUNQDW-UHFFFAOYSA-N	C15H30S	CCCCCCCCCCCC1CCCS1	Thiolanes	173.2004051
2-N-Undecyltetrahydrothiophene|C11082	263.1815222	-1	[M+Na-2H]-	TXCPNHXTBUNQDW-UHFFFAOYSA-N	C15H30S	CCCCCCCCCCCC1CCCS1	Thiolanes	174.3236897
2-N-Undecyltetrahydrothiophene|C11082	287.2050222	-1	[M+HCOO]-	TXCPNHXTBUNQDW-UHFFFAOYSA-N	C15H30S	CCCCCCCCCCCC1CCCS1	Thiolanes	175.6884236
Fenothiocarb|C11084	252.10635	-1	[M-H]-	HMIBKHHNXANVHR-UHFFFAOYSA-N	C13H19NO2S	CN(C)C(=O)SCCCCOC1=CC=CC=C1	Phenol ethers	160.9705191
Fenothiocarb|C11084	274.08835	-1	[M+Na-2H]-	HMIBKHHNXANVHR-UHFFFAOYSA-N	C13H19NO2S	CN(C)C(=O)SCCCCOC1=CC=CC=C1	Phenol ethers	161.614499
Fenothiocarb|C11084	298.11185	-1	[M+HCOO]-	HMIBKHHNXANVHR-UHFFFAOYSA-N	C13H19NO2S	CN(C)C(=O)SCCCCOC1=CC=CC=C1	Phenol ethers	162.4248229
Fenothiocarb sulfoxide|C11085	268.1012646	-1	[M-H]-	WGIJTANMVWTGKB-UHFFFAOYSA-N	C13H19NO3S	CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1	Phenol ethers	162.510382
Fenothiocarb sulfoxide|C11085	290.0832646	-1	[M+Na-2H]-	WGIJTANMVWTGKB-UHFFFAOYSA-N	C13H19NO3S	CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1	Phenol ethers	163.1308324
Fenothiocarb sulfoxide|C11085	314.1067646	-1	[M+HCOO]-	WGIJTANMVWTGKB-UHFFFAOYSA-N	C13H19NO3S	CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1	Phenol ethers	163.9182539
Molinate|C11086	186.0957853	-1	[M-H]-	DEDOPGXGGQYYMW-UHFFFAOYSA-N	C9H17NOS	CCSC(=O)N1CCCCCC1	Azepanes	146.369164
Molinate|C11086	208.0777853	-1	[M+Na-2H]-	DEDOPGXGGQYYMW-UHFFFAOYSA-N	C9H17NOS	CCSC(=O)N1CCCCCC1	Azepanes	147.7632491
Molinate|C11086	232.1012853	-1	[M+HCOO]-	DEDOPGXGGQYYMW-UHFFFAOYSA-N	C9H17NOS	CCSC(=O)N1CCCCCC1	Azepanes	149.3724411
Orbencarb|C11087	256.0568129	-1	[M-H]-	LLLFASISUZUJEQ-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=CC=C1Cl	Chlorobenzenes	156.0483056
Orbencarb|C11087	278.0388129	-1	[M+Na-2H]-	LLLFASISUZUJEQ-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=CC=C1Cl	Chlorobenzenes	156.4962002
Orbencarb|C11087	302.0623129	-1	[M+HCOO]-	LLLFASISUZUJEQ-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=CC=C1Cl	Chlorobenzenes	157.0878227
1,2-Dibromoethane|C11088	184.8606744	-1	[M-H]-	PAAZPARNPHGIKF-UHFFFAOYSA-N	C2H4Br2	C(CBr)Br	Organobromides	186.150829
1,2-Dibromoethane|C11088	206.8426744	-1	[M+Na-2H]-	PAAZPARNPHGIKF-UHFFFAOYSA-N	C2H4Br2	C(CBr)Br	Organobromides	192.9268521
1,2-Dibromoethane|C11088	230.8661744	-1	[M+HCOO]-	PAAZPARNPHGIKF-UHFFFAOYSA-N	C2H4Br2	C(CBr)Br	Organobromides	200.3378278
Dichloroacetylene|C11089	92.93040536	-1	[M-H]-	ZMJOVJSTYLQINE-UHFFFAOYSA-N	C2Cl2	C(#CCl)Cl	Haloacetylenes and derivatives	151.8121446
Dichloroacetylene|C11089	114.9124054	-1	[M+Na-2H]-	ZMJOVJSTYLQINE-UHFFFAOYSA-N	C2Cl2	C(#CCl)Cl	Haloacetylenes and derivatives	158.540998
Dichloroacetylene|C11089	138.9359054	-1	[M+HCOO]-	ZMJOVJSTYLQINE-UHFFFAOYSA-N	C2Cl2	C(#CCl)Cl	Haloacetylenes and derivatives	165.9036167
Endosulfan|C11090	402.8095812	-1	[M-H]-	RDYMFSUJUZBWLH-UHFFFAOYSA-N	C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Sulfite esters	166.8414009
Endosulfan|C11090	424.7915812	-1	[M+Na-2H]-	RDYMFSUJUZBWLH-UHFFFAOYSA-N	C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Sulfite esters	166.9792649
Endosulfan|C11090	448.8150812	-1	[M+HCOO]-	RDYMFSUJUZBWLH-UHFFFAOYSA-N	C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Sulfite esters	167.2441475
Hexachloro-1,3-butadiene|C11091	256.8058161	-1	[M-H]-	RWNKSTSCBHKHTB-UHFFFAOYSA-N	C4Cl6	C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl	Vinyl chlorides	132.2368773
Hexachloro-1,3-butadiene|C11091	278.7878161	-1	[M+Na-2H]-	RWNKSTSCBHKHTB-UHFFFAOYSA-N	C4Cl6	C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl	Vinyl chlorides	134.4530735
Hexachloro-1,3-butadiene|C11091	302.8113161	-1	[M+HCOO]-	RWNKSTSCBHKHTB-UHFFFAOYSA-N	C4Cl6	C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl	Vinyl chlorides	136.9366137
Azocyclotin|C11092	436.1779931	-1	[M-H]-	ONHBDDJJTDTLIR-UHFFFAOYSA-N	C20H35N3Sn	C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4	NA	151.9089922
Azocyclotin|C11092	458.1599931	-1	[M+Na-2H]-	ONHBDDJJTDTLIR-UHFFFAOYSA-N	C20H35N3Sn	C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4	NA	151.5309983
Azocyclotin|C11092	482.1834931	-1	[M+HCOO]-	ONHBDDJJTDTLIR-UHFFFAOYSA-N	C20H35N3Sn	C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4	NA	151.2671169
Cyhexatin|C11093	386.1636857	-1	[M-H]-	UGCNRZFAUBJVPT-UHFFFAOYSA-N	C18H35OSn	C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O	NA	157.2330303
Cyhexatin|C11093	408.1456857	-1	[M+Na-2H]-	UGCNRZFAUBJVPT-UHFFFAOYSA-N	C18H35OSn	C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O	NA	157.4537926
Cyhexatin|C11093	432.1691857	-1	[M+HCOO]-	UGCNRZFAUBJVPT-UHFFFAOYSA-N	C18H35OSn	C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O	NA	157.8313129
Carfentrazone-ethyl|C11094	410.0291314	-1	[M-H]-	MLKCGVHIFJBRCD-UHFFFAOYSA-N	C15H14Cl2F3N3O3	CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl	Phenyl-1,2,4-triazoles	181.9860222
Carfentrazone-ethyl|C11094	432.0111314	-1	[M+Na-2H]-	MLKCGVHIFJBRCD-UHFFFAOYSA-N	C15H14Cl2F3N3O3	CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl	Phenyl-1,2,4-triazoles	181.7019341
Carfentrazone-ethyl|C11094	456.0346314	-1	[M+HCOO]-	MLKCGVHIFJBRCD-UHFFFAOYSA-N	C15H14Cl2F3N3O3	CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl	Phenyl-1,2,4-triazoles	181.5321543
Clomazone|C11095	238.0640065	-1	[M-H]-	KIEDNEWSYUYDSN-UHFFFAOYSA-N	C12H14ClNO2	CC1(CON(C1=O)CC2=CC=CC=C2Cl)C	Chlorobenzenes	153.932628
Clomazone|C11095	260.0460065	-1	[M+Na-2H]-	KIEDNEWSYUYDSN-UHFFFAOYSA-N	C12H14ClNO2	CC1(CON(C1=O)CC2=CC=CC=C2Cl)C	Chlorobenzenes	154.1299533
Clomazone|C11095	284.0695065	-1	[M+HCOO]-	KIEDNEWSYUYDSN-UHFFFAOYSA-N	C12H14ClNO2	CC1(CON(C1=O)CC2=CC=CC=C2Cl)C	Chlorobenzenes	154.4437613
Croconazole|C11096	309.0799909	-1	[M-H]-	WHPAGCJNPTUGGD-UHFFFAOYSA-N	C18H15ClN2O	C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3	Phenol ethers	172.6101921
Croconazole|C11096	331.0619909	-1	[M+Na-2H]-	WHPAGCJNPTUGGD-UHFFFAOYSA-N	C18H15ClN2O	C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3	Phenol ethers	171.8586162
Croconazole|C11096	355.0854909	-1	[M+HCOO]-	WHPAGCJNPTUGGD-UHFFFAOYSA-N	C18H15ClN2O	C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3	Phenol ethers	171.1617713
F5231|C11097	380.0400945	-1	[M-H]-	FDNBWBAHQKZDSN-UHFFFAOYSA-N	C12H14ClF2N5O3S	CCS(=O)(=O)NC1=C(C=C(C(=C1)N2C(=O)N(N=N2)CCCF)F)Cl	Phenyltetrazoles and derivatives	175.6117256
F5231|C11097	402.0220945	-1	[M+Na-2H]-	FDNBWBAHQKZDSN-UHFFFAOYSA-N	C12H14ClF2N5O3S	CCS(=O)(=O)NC1=C(C=C(C(=C1)N2C(=O)N(N=N2)CCCF)F)Cl	Phenyltetrazoles and derivatives	175.5835757
F5231|C11097	426.0455945	-1	[M+HCOO]-	FDNBWBAHQKZDSN-UHFFFAOYSA-N	C12H14ClF2N5O3S	CCS(=O)(=O)NC1=C(C=C(C(=C1)N2C(=O)N(N=N2)CCCF)F)Cl	Phenyltetrazoles and derivatives	175.6791647
Fenpyroximate|C11098	420.1928566	-1	[M-H]-	YYJNOYZRYGDPNH-MFKUBSTISA-N	C24H27N3O4	CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C	Diarylethers	204.7658506
Fenpyroximate|C11098	442.1748566	-1	[M+Na-2H]-	YYJNOYZRYGDPNH-MFKUBSTISA-N	C24H27N3O4	CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C	Diarylethers	204.9080468
Fenpyroximate|C11098	466.1983566	-1	[M+HCOO]-	YYJNOYZRYGDPNH-MFKUBSTISA-N	C24H27N3O4	CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C	Diarylethers	205.2161518
Fipronil|C11099	434.9314065	-1	[M-H]-	ZOCSXAVNDGMNBV-UHFFFAOYSA-N	C12H4Cl2F6N4OS	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F	Phenylpyrazoles	157.9814668
Fipronil|C11099	456.9134065	-1	[M+Na-2H]-	ZOCSXAVNDGMNBV-UHFFFAOYSA-N	C12H4Cl2F6N4OS	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F	Phenylpyrazoles	156.6791548
Fipronil|C11099	480.9369065	-1	[M+HCOO]-	ZOCSXAVNDGMNBV-UHFFFAOYSA-N	C12H4Cl2F6N4OS	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F	Phenylpyrazoles	155.3927455
Flurochloridone|C11100	310.001854	-1	[M-H]-	OQZCSNDVOWYALR-UHFFFAOYSA-N	C12H10Cl2F3NO	C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl	Phenylpyrrolidines	158.722238
Flurochloridone|C11100	331.983854	-1	[M+Na-2H]-	OQZCSNDVOWYALR-UHFFFAOYSA-N	C12H10Cl2F3NO	C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl	Phenylpyrrolidines	158.4166728
Flurochloridone|C11100	356.007354	-1	[M+HCOO]-	OQZCSNDVOWYALR-UHFFFAOYSA-N	C12H10Cl2F3NO	C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl	Phenylpyrrolidines	158.1927172
5-Hydroxymethyl-2-furaldehyde|C11101	125.0243941	-1	[M-H]-	NOEGNKMFWQHSLB-UHFFFAOYSA-N	C6H6O3	C1=C(OC(=C1)C=O)CO	Aryl-aldehydes	122.8419952
5-Hydroxymethyl-2-furaldehyde|C11101	147.0063941	-1	[M+Na-2H]-	NOEGNKMFWQHSLB-UHFFFAOYSA-N	C6H6O3	C1=C(OC(=C1)C=O)CO	Aryl-aldehydes	124.8200758
5-Hydroxymethyl-2-furaldehyde|C11101	171.0298941	-1	[M+HCOO]-	NOEGNKMFWQHSLB-UHFFFAOYSA-N	C6H6O3	C1=C(OC(=C1)C=O)CO	Aryl-aldehydes	127.0405031
Hymexazol O-glucoside|C11102	260.0775519	-1	[M-H]-	MXURVUIFJOLZNZ-SVFDORGDSA-N	C10H15NO7	CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	O-glycosyl compounds	157.017764
Hymexazol O-glucoside|C11102	282.0595519	-1	[M+Na-2H]-	MXURVUIFJOLZNZ-SVFDORGDSA-N	C10H15NO7	CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	O-glycosyl compounds	157.0443222
Hymexazol O-glucoside|C11102	306.0830519	-1	[M+HCOO]-	MXURVUIFJOLZNZ-SVFDORGDSA-N	C10H15NO7	CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	O-glycosyl compounds	157.1807146
Hymexazol|C11103	98.02472844	-1	[M-H]-	KGVPNLBXJKTABS-UHFFFAOYSA-N	C4H5NO2	CC1=CC(=O)NO1	Isoxazoles	117.024408
Hymexazol|C11103	120.0067284	-1	[M+Na-2H]-	KGVPNLBXJKTABS-UHFFFAOYSA-N	C4H5NO2	CC1=CC(=O)NO1	Isoxazoles	120.1038948
Hymexazol|C11103	144.0302284	-1	[M+HCOO]-	KGVPNLBXJKTABS-UHFFFAOYSA-N	C4H5NO2	CC1=CC(=O)NO1	Isoxazoles	123.511234
Hymexazol N-glucoside|C11104	260.0775519	-1	[M-H]-	AJQPXMGLDMXYMI-HOQQJHGQSA-N	C10H15NO7	CC1=CC(=O)N(O1)[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Glycosylamines	156.3001473
Hymexazol N-glucoside|C11104	282.0595519	-1	[M+Na-2H]-	AJQPXMGLDMXYMI-HOQQJHGQSA-N	C10H15NO7	CC1=CC(=O)N(O1)[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Glycosylamines	156.3017594
Hymexazol N-glucoside|C11104	306.0830519	-1	[M+HCOO]-	AJQPXMGLDMXYMI-HOQQJHGQSA-N	C10H15NO7	CC1=CC(=O)N(O1)[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	Glycosylamines	156.4096914
5-Methyl-3-isoxazolyl sulfate|C11105	177.9815433	-1	[M-H]-	RQDUXWSGZLYVCI-UHFFFAOYSA-N	C4H5NO5S	CC1=CC(=NO1)OS(=O)(=O)O	Arylsulfates	129.2631589
5-Methyl-3-isoxazolyl sulfate|C11105	199.9635433	-1	[M+Na-2H]-	RQDUXWSGZLYVCI-UHFFFAOYSA-N	C4H5NO5S	CC1=CC(=NO1)OS(=O)(=O)O	Arylsulfates	130.6364894
5-Methyl-3-isoxazolyl sulfate|C11105	223.9870433	-1	[M+HCOO]-	RQDUXWSGZLYVCI-UHFFFAOYSA-N	C4H5NO5S	CC1=CC(=NO1)OS(=O)(=O)O	Arylsulfates	132.2008668
3-Oxobutanamide|C11106	100.0403785	-1	[M-H]-	GCPWJFKTWGFEHH-UHFFFAOYSA-N	C4H7NO2	CC(=O)CC(=O)N	Fatty amides	122.7239123
3-Oxobutanamide|C11106	122.0223785	-1	[M+Na-2H]-	GCPWJFKTWGFEHH-UHFFFAOYSA-N	C4H7NO2	CC(=O)CC(=O)N	Fatty amides	126.5813044
3-Oxobutanamide|C11106	146.0458785	-1	[M+HCOO]-	GCPWJFKTWGFEHH-UHFFFAOYSA-N	C4H7NO2	CC(=O)CC(=O)N	Fatty amides	130.8367353
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole|C11107	274.0568165	-1	[M-H]-	VYCMOHPABBFZCR-CRKKBNSPSA-N	C10H13NO8	CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O	O-glucuronides	158.1554826
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole|C11107	296.0388165	-1	[M+Na-2H]-	VYCMOHPABBFZCR-CRKKBNSPSA-N	C10H13NO8	CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O	O-glucuronides	158.0246339
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole|C11107	320.0623165	-1	[M+HCOO]-	VYCMOHPABBFZCR-CRKKBNSPSA-N	C10H13NO8	CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O	O-glucuronides	157.990912
(-)-erythro-(2R,3R)-Dihydroxybutylamide|C11108	118.0509432	-1	[M-H]-	LTMJJNPVAMLQGV-UHFFFAOYSA-N	C4H9NO3	CC(C(C(=O)N)O)O	Monosaccharides	121.5601264
(-)-erythro-(2R,3R)-Dihydroxybutylamide|C11108	140.0329432	-1	[M+Na-2H]-	LTMJJNPVAMLQGV-UHFFFAOYSA-N	C4H9NO3	CC(C(C(=O)N)O)O	Monosaccharides	124.7959859
(-)-erythro-(2R,3R)-Dihydroxybutylamide|C11108	164.0564432	-1	[M+HCOO]-	LTMJJNPVAMLQGV-UHFFFAOYSA-N	C4H9NO3	CC(C(C(=O)N)O)O	Monosaccharides	128.3784338
HBA|C11109	102.0560286	-1	[M-H]-	OOHIGOIEQKKEPK-UHFFFAOYSA-N	C4H9NO2	CC(CC(=O)N)O	Fatty amides	124.0263671
HBA|C11109	124.0380286	-1	[M+Na-2H]-	OOHIGOIEQKKEPK-UHFFFAOYSA-N	C4H9NO2	CC(CC(=O)N)O	Fatty amides	127.9191217
HBA|C11109	148.0615286	-1	[M+HCOO]-	OOHIGOIEQKKEPK-UHFFFAOYSA-N	C4H9NO2	CC(CC(=O)N)O	Fatty amides	132.2146303
Imidacloprid|C11110	254.0450023	-1	[M-H]-	YWTYJOPNNQFBPC-UHFFFAOYSA-N	C9H10ClN5O2	C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl	Nitroguanidines	154.0878118
Imidacloprid|C11110	276.0270023	-1	[M+Na-2H]-	YWTYJOPNNQFBPC-UHFFFAOYSA-N	C9H10ClN5O2	C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl	Nitroguanidines	154.0648508
Imidacloprid|C11110	300.0505023	-1	[M+HCOO]-	YWTYJOPNNQFBPC-UHFFFAOYSA-N	C9H10ClN5O2	C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl	Nitroguanidines	154.1405363
Isoprothiolane|C11111	289.0573512	-1	[M-H]-	UFHLMYOGRXOCSL-UHFFFAOYSA-N	C12H18O4S2	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C	Dicarboxylic acids and derivatives	162.6162427
Isoprothiolane|C11111	311.0393512	-1	[M+Na-2H]-	UFHLMYOGRXOCSL-UHFFFAOYSA-N	C12H18O4S2	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C	Dicarboxylic acids and derivatives	163.2529401
Isoprothiolane|C11111	335.0628512	-1	[M+HCOO]-	UFHLMYOGRXOCSL-UHFFFAOYSA-N	C12H18O4S2	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C	Dicarboxylic acids and derivatives	164.0535768
Isoprothiolane sulfoxide|C11112	305.0522658	-1	[M-H]-	ZFQQZUBSEINSSR-UHFFFAOYSA-N	C12H18O5S2	CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C	Dicarboxylic acids and derivatives	164.1531946
Isoprothiolane sulfoxide|C11112	327.0342658	-1	[M+Na-2H]-	ZFQQZUBSEINSSR-UHFFFAOYSA-N	C12H18O5S2	CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C	Dicarboxylic acids and derivatives	164.7411325
Isoprothiolane sulfoxide|C11112	351.0577658	-1	[M+HCOO]-	ZFQQZUBSEINSSR-UHFFFAOYSA-N	C12H18O5S2	CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C	Dicarboxylic acids and derivatives	165.4910526
Methaphenilene|C11113	259.1274198	-1	[M-H]-	LDYJXVUOVPVZKA-UHFFFAOYSA-N	C15H20N2S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2	Dialkylarylamines	163.5104361
Methaphenilene|C11113	281.1094198	-1	[M+Na-2H]-	LDYJXVUOVPVZKA-UHFFFAOYSA-N	C15H20N2S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2	Dialkylarylamines	163.468466
Methaphenilene|C11113	305.1329198	-1	[M+HCOO]-	LDYJXVUOVPVZKA-UHFFFAOYSA-N	C15H20N2S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2	Dialkylarylamines	163.5318941
Methapyrilene|C11114	260.1226688	-1	[M-H]-	HNJJXZKZRAWDPF-UHFFFAOYSA-N	C14H19N3S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2	Dialkylarylamines	163.2994896
Methapyrilene|C11114	282.1046688	-1	[M+Na-2H]-	HNJJXZKZRAWDPF-UHFFFAOYSA-N	C14H19N3S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2	Dialkylarylamines	163.4121745
Methapyrilene|C11114	306.1281688	-1	[M+HCOO]-	HNJJXZKZRAWDPF-UHFFFAOYSA-N	C14H19N3S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2	Dialkylarylamines	163.6439154
5-Methyl-2-furaldehyde|C11115	109.0294795	-1	[M-H]-	OUDFNZMQXZILJD-UHFFFAOYSA-N	C6H6O2	CC1=CC=C(O1)C=O	Aryl-aldehydes	118.7756659
5-Methyl-2-furaldehyde|C11115	131.0114795	-1	[M+Na-2H]-	OUDFNZMQXZILJD-UHFFFAOYSA-N	C6H6O2	CC1=CC=C(O1)C=O	Aryl-aldehydes	121.207794
5-Methyl-2-furaldehyde|C11115	155.0349795	-1	[M+HCOO]-	OUDFNZMQXZILJD-UHFFFAOYSA-N	C6H6O2	CC1=CC=C(O1)C=O	Aryl-aldehydes	123.9190082
1-Methylparabanic acid|C11116	127.014892	-1	[M-H]-	MJJCZWPYKMGQHU-UHFFFAOYSA-N	C4H4N2O3	CN1C(=O)C(=O)NC1=O	Imidazolinones	119.6714765
1-Methylparabanic acid|C11116	148.996892	-1	[M+Na-2H]-	MJJCZWPYKMGQHU-UHFFFAOYSA-N	C4H4N2O3	CN1C(=O)C(=O)NC1=O	Imidazolinones	121.8195049
1-Methylparabanic acid|C11116	173.020392	-1	[M+HCOO]-	MJJCZWPYKMGQHU-UHFFFAOYSA-N	C4H4N2O3	CN1C(=O)C(=O)NC1=O	Imidazolinones	124.2125403
5-N-Methyloxaluric acid|C11117	145.0254567	-1	[M-H]-	APOPSBQCJFDMQQ-UHFFFAOYSA-N	C4H6N2O4	CNC(=O)NC(=O)C(=O)O	N-carbamoyl-alpha amino acids	126.5375705
5-N-Methyloxaluric acid|C11117	167.0074567	-1	[M+Na-2H]-	APOPSBQCJFDMQQ-UHFFFAOYSA-N	C4H6N2O4	CNC(=O)NC(=O)C(=O)O	N-carbamoyl-alpha amino acids	128.8248866
5-N-Methyloxaluric acid|C11117	191.0309567	-1	[M+HCOO]-	APOPSBQCJFDMQQ-UHFFFAOYSA-N	C4H6N2O4	CNC(=O)NC(=O)C(=O)O	N-carbamoyl-alpha amino acids	131.3757424
N-Methyl-2-pyrrolidinone|C11118	98.06111398	-1	[M-H]-	SECXISVLQFMRJM-UHFFFAOYSA-N	C5H9NO	CN1CCCC1=O	N-alkylpyrrolidines	120.0707997
N-Methyl-2-pyrrolidinone|C11118	120.043114	-1	[M+Na-2H]-	SECXISVLQFMRJM-UHFFFAOYSA-N	C5H9NO	CN1CCCC1=O	N-alkylpyrrolidines	123.2562973
N-Methyl-2-pyrrolidinone|C11118	144.066614	-1	[M+HCOO]-	SECXISVLQFMRJM-UHFFFAOYSA-N	C5H9NO	CN1CCCC1=O	N-alkylpyrrolidines	126.7818784
3-Nitrosothiazolidine|C11119	117.0127839	-1	[M-H]-	PROHBUGJUQHONA-UHFFFAOYSA-N	C3H6N2OS	C1CSCN1N=O	Thiazolidines	124.4159105
3-Nitrosothiazolidine|C11119	138.9947839	-1	[M+Na-2H]-	PROHBUGJUQHONA-UHFFFAOYSA-N	C3H6N2OS	C1CSCN1N=O	Thiazolidines	127.5931451
3-Nitrosothiazolidine|C11119	163.0182839	-1	[M+HCOO]-	PROHBUGJUQHONA-UHFFFAOYSA-N	C3H6N2OS	C1CSCN1N=O	Thiazolidines	131.1058721
Rilmenidine|C11120	179.1189633	-1	[M-H]-	CQXADFVORZEARL-UHFFFAOYSA-N	C10H16N2O	C1CC1C(C2CC2)NC3=NCCO3	Oxazolines	143.8381927
Rilmenidine|C11120	201.1009633	-1	[M+Na-2H]-	CQXADFVORZEARL-UHFFFAOYSA-N	C10H16N2O	C1CC1C(C2CC2)NC3=NCCO3	Oxazolines	144.1955517
Rilmenidine|C11120	225.1244633	-1	[M+HCOO]-	CQXADFVORZEARL-UHFFFAOYSA-N	C10H16N2O	C1CC1C(C2CC2)NC3=NCCO3	Oxazolines	144.6714732
Propiconazole|C11121	340.0624823	-1	[M-H]-	STJLVHWMYQXCPB-UHFFFAOYSA-N	C15H17Cl2N3O2	CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	176.0138451
Propiconazole|C11121	362.0444823	-1	[M+Na-2H]-	STJLVHWMYQXCPB-UHFFFAOYSA-N	C15H17Cl2N3O2	CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	175.9715117
Propiconazole|C11121	386.0679823	-1	[M+HCOO]-	STJLVHWMYQXCPB-UHFFFAOYSA-N	C15H17Cl2N3O2	CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	176.051562
DTP|C11122	283.004633	-1	[M-H]-	FRFLVNQIJSMVHI-UHFFFAOYSA-N	C12H10Cl2N2O2	CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)Cl)Cl	NA	156.3522009
DTP|C11122	304.986633	-1	[M+Na-2H]-	FRFLVNQIJSMVHI-UHFFFAOYSA-N	C12H10Cl2N2O2	CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)Cl)Cl	NA	156.064343
DTP|C11122	329.010133	-1	[M+HCOO]-	FRFLVNQIJSMVHI-UHFFFAOYSA-N	C12H10Cl2N2O2	CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)Cl)Cl	NA	155.8633723
Pyrazolate|C11123	437.0134835	-1	[M-H]-	ASRAWSBMDXVNLX-UHFFFAOYSA-N	C19H16Cl2N2O4S	CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl	Benzoylpyrazoles	187.5374867
Pyrazolate|C11123	458.9954835	-1	[M+Na-2H]-	ASRAWSBMDXVNLX-UHFFFAOYSA-N	C19H16Cl2N2O4S	CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl	Benzoylpyrazoles	187.1342632
Pyrazolate|C11123	483.0189835	-1	[M+HCOO]-	ASRAWSBMDXVNLX-UHFFFAOYSA-N	C19H16Cl2N2O4S	CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl	Benzoylpyrazoles	186.8448729
Spiroxamine|C11124	296.2594796	-1	[M-H]-	PUYXTUJWRLOUCW-UHFFFAOYSA-N	C18H35NO2	CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C	Ketals	177.3957296
Spiroxamine|C11124	318.2414796	-1	[M+Na-2H]-	PUYXTUJWRLOUCW-UHFFFAOYSA-N	C18H35NO2	CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C	Ketals	178.3841427
Spiroxamine|C11124	342.2649796	-1	[M+HCOO]-	PUYXTUJWRLOUCW-UHFFFAOYSA-N	C18H35NO2	CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C	Ketals	179.5983768
Sulfentrazone|C11125	384.9745731	-1	[M-H]-	OORLZFUTLGXMEF-UHFFFAOYSA-N	C11H10Cl2F2N4O3S	CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C	Phenyl-1,2,4-triazoles	170.5116969
Sulfentrazone|C11125	406.9565731	-1	[M+Na-2H]-	OORLZFUTLGXMEF-UHFFFAOYSA-N	C11H10Cl2F2N4O3S	CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C	Phenyl-1,2,4-triazoles	170.2116345
Sulfentrazone|C11125	430.9800731	-1	[M+HCOO]-	OORLZFUTLGXMEF-UHFFFAOYSA-N	C11H10Cl2F2N4O3S	CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C	Phenyl-1,2,4-triazoles	170.0052202
Tebufenpyrad|C11126	332.1534903	-1	[M-H]-	ZZYSLNWGKKDOML-UHFFFAOYSA-N	C18H24ClN3O	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C	Phenylpropanes	184.7818818
Tebufenpyrad|C11126	354.1354903	-1	[M+Na-2H]-	ZZYSLNWGKKDOML-UHFFFAOYSA-N	C18H24ClN3O	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C	Phenylpropanes	184.9008011
Tebufenpyrad|C11126	378.1589903	-1	[M+HCOO]-	ZZYSLNWGKKDOML-UHFFFAOYSA-N	C18H24ClN3O	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C	Phenylpropanes	185.1672355
Triadimenol|C11127	294.1014546	-1	[M-H]-	BAZVSMNPJJMILC-UHFFFAOYSA-N	C14H18ClN3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O	Phenol ethers	168.5419445
Triadimenol|C11127	316.0834546	-1	[M+Na-2H]-	BAZVSMNPJJMILC-UHFFFAOYSA-N	C14H18ClN3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O	Phenol ethers	168.4408214
Triadimenol|C11127	340.1069546	-1	[M+HCOO]-	BAZVSMNPJJMILC-UHFFFAOYSA-N	C14H18ClN3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O	Phenol ethers	168.4429448
2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole|C11128	438.7489268	-1	[M-H]-	OTPRLPCKQDZVGR-UHFFFAOYSA-N	C10H4Br3ClN2O	C1=CC(=CC=C1C(=O)N2C(=C(N=C2Br)Br)Br)Cl	4-halobenzoic acids and derivatives	153.0061498
2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole|C11128	460.7309268	-1	[M+Na-2H]-	OTPRLPCKQDZVGR-UHFFFAOYSA-N	C10H4Br3ClN2O	C1=CC(=CC=C1C(=O)N2C(=C(N=C2Br)Br)Br)Cl	4-halobenzoic acids and derivatives	153.3508122
2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole|C11128	484.7544268	-1	[M+HCOO]-	OTPRLPCKQDZVGR-UHFFFAOYSA-N	C10H4Br3ClN2O	C1=CC(=CC=C1C(=O)N2C(=C(N=C2Br)Br)Br)Cl	4-halobenzoic acids and derivatives	153.8416079
Isatin|C11129	146.0247284	-1	[M-H]-	JXDYKVIHCLTXOP-UHFFFAOYSA-N	C8H5NO2	C1=CC=C2C(=C1)C(=O)C(=O)N2	Indolines	126.292679
Isatin|C11129	168.0067284	-1	[M+Na-2H]-	JXDYKVIHCLTXOP-UHFFFAOYSA-N	C8H5NO2	C1=CC=C2C(=C1)C(=O)C(=O)N2	Indolines	127.0745988
Isatin|C11129	192.0302284	-1	[M+HCOO]-	JXDYKVIHCLTXOP-UHFFFAOYSA-N	C8H5NO2	C1=CC=C2C(=C1)C(=O)C(=O)N2	Indolines	127.9962862
3-Hydroxyindolin-2-one|C11130	148.0403785	-1	[M-H]-	SGZFJWQQBHYNNF-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(C(=O)N2)O	Indolines	128.0530752
3-Hydroxyindolin-2-one|C11130	170.0223785	-1	[M+Na-2H]-	SGZFJWQQBHYNNF-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(C(=O)N2)O	Indolines	128.9090667
3-Hydroxyindolin-2-one|C11130	194.0458785	-1	[M+HCOO]-	SGZFJWQQBHYNNF-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(C(=O)N2)O	Indolines	129.9133002
2-Methoxy-estradiol-17beta 3-glucuronide|C11131	477.2129829	-1	[M-H]-	LLCPFVIBUZJITJ-GVEMAFOVSA-N	C25H34O9	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	205.134275
2-Methoxy-estradiol-17beta 3-glucuronide|C11131	499.1949829	-1	[M+Na-2H]-	LLCPFVIBUZJITJ-GVEMAFOVSA-N	C25H34O9	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	206.3527221
2-Methoxy-estradiol-17beta 3-glucuronide|C11131	523.2184829	-1	[M+HCOO]-	LLCPFVIBUZJITJ-GVEMAFOVSA-N	C25H34O9	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	207.8417774
2-Methoxyestrone 3-glucuronide|C11132	475.1973329	-1	[M-H]-	NZTHZDNDYACBSX-FJNWEKAQSA-N	C25H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	205.0633288
2-Methoxyestrone 3-glucuronide|C11132	497.1793329	-1	[M+Na-2H]-	NZTHZDNDYACBSX-FJNWEKAQSA-N	C25H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	206.1778356
2-Methoxyestrone 3-glucuronide|C11132	521.2028329	-1	[M+HCOO]-	NZTHZDNDYACBSX-FJNWEKAQSA-N	C25H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	207.5528443
Estrone glucuronide|C11133	445.1867682	-1	[M-H]-	FJAZVHYPASAQKM-JBAURARKSA-N	C24H30O8	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	199.7825029
Estrone glucuronide|C11133	467.1687682	-1	[M+Na-2H]-	FJAZVHYPASAQKM-JBAURARKSA-N	C24H30O8	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	200.5459893
Estrone glucuronide|C11133	491.1922682	-1	[M+HCOO]-	FJAZVHYPASAQKM-JBAURARKSA-N	C24H30O8	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	201.5372502
Testosterone glucuronide|C11134	463.2337184	-1	[M-H]-	NIKZPECGCSUSBV-HMAFJQTKSA-N	C25H36O8	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C	Steroid glucuronide conjugates	203.2275328
Testosterone glucuronide|C11134	485.2157184	-1	[M+Na-2H]-	NIKZPECGCSUSBV-HMAFJQTKSA-N	C25H36O8	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C	Steroid glucuronide conjugates	204.4084359
Testosterone glucuronide|C11134	509.2392184	-1	[M+HCOO]-	NIKZPECGCSUSBV-HMAFJQTKSA-N	C25H36O8	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C	Steroid glucuronide conjugates	205.85743
Androsterone glucuronide|C11135	465.2493685	-1	[M-H]-	VFUIRAVTUVCQTF-BSOWLZGZSA-N	C25H38O8	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	202.7456697
Androsterone glucuronide|C11135	487.2313685	-1	[M+Na-2H]-	VFUIRAVTUVCQTF-BSOWLZGZSA-N	C25H38O8	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	204.0367002
Androsterone glucuronide|C11135	511.2548685	-1	[M+HCOO]-	VFUIRAVTUVCQTF-BSOWLZGZSA-N	C25H38O8	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	205.6064534
Dimethyl sulfone|C11142	93.00155048	-1	[M-H]-	HHVIBTZHLRERCL-UHFFFAOYSA-N	C2H6O2S	CS(=O)(=O)C	Sulfones	134.7031396
Dimethyl sulfone|C11142	114.9835505	-1	[M+Na-2H]-	HHVIBTZHLRERCL-UHFFFAOYSA-N	C2H6O2S	CS(=O)(=O)C	Sulfones	140.496245
Dimethyl sulfone|C11142	139.0070505	-1	[M+HCOO]-	HHVIBTZHLRERCL-UHFFFAOYSA-N	C2H6O2S	CS(=O)(=O)C	Sulfones	146.8438293
Dimethyl sulfoxide|C11143	77.00663586	-1	[M-H]-	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	C2H6OS	CS(=O)C	Sulfoxides	149.4139411
Dimethyl sulfoxide|C11143	98.98863586	-1	[M+Na-2H]-	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	C2H6OS	CS(=O)C	Sulfoxides	156.3236164
Dimethyl sulfoxide|C11143	123.0121359	-1	[M+HCOO]-	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	C2H6OS	CS(=O)C	Sulfoxides	163.8846126
Methanesulfonic acid|C11145	94.98081502	-1	[M-H]-	AFVFQIVMOAPDHO-UHFFFAOYSA-N	CH4O3S	CS(=O)(=O)O	Organosulfonic acids	132.8359882
Methanesulfonic acid|C11145	116.962815	-1	[M+Na-2H]-	AFVFQIVMOAPDHO-UHFFFAOYSA-N	CH4O3S	CS(=O)(=O)O	Organosulfonic acids	138.5782062
Methanesulfonic acid|C11145	140.986315	-1	[M+HCOO]-	AFVFQIVMOAPDHO-UHFFFAOYSA-N	CH4O3S	CS(=O)(=O)O	Organosulfonic acids	144.8677831
Methylmercury chloride|C11146	250.9556708	-1	[M-H]-	BABMCXWQNSQAOC-UHFFFAOYSA-M	CH3ClHg	C[Hg]Cl	Organic metal halides	279.5141221
Methylmercury chloride|C11146	272.9376708	-1	[M+Na-2H]-	BABMCXWQNSQAOC-UHFFFAOYSA-M	CH3ClHg	C[Hg]Cl	Organic metal halides	286.6452881
Methylmercury chloride|C11146	296.9611708	-1	[M+HCOO]-	BABMCXWQNSQAOC-UHFFFAOYSA-M	CH3ClHg	C[Hg]Cl	Organic metal halides	294.4223893
TCE epoxide|C11148	144.9019977	-1	[M-H]-	CMMXCVYESRODNH-UHFFFAOYSA-N	C2HCl3O	C1(C(O1)(Cl)Cl)Cl	Epoxides	125.5058955
TCE epoxide|C11148	166.8839977	-1	[M+Na-2H]-	CMMXCVYESRODNH-UHFFFAOYSA-N	C2HCl3O	C1(C(O1)(Cl)Cl)Cl	Epoxides	129.329856
TCE epoxide|C11148	190.9074977	-1	[M+HCOO]-	CMMXCVYESRODNH-UHFFFAOYSA-N	C2HCl3O	C1(C(O1)(Cl)Cl)Cl	Epoxides	133.5403942
Dichloroacetate|C11149	126.9358847	-1	[M-H]-	JXTHNDFMNIQAHM-UHFFFAOYSA-N	C2H2Cl2O2	C(C(=O)O)(Cl)Cl	Alpha-halocarboxylic acids	132.2828194
Dichloroacetate|C11149	148.9178847	-1	[M+Na-2H]-	JXTHNDFMNIQAHM-UHFFFAOYSA-N	C2H2Cl2O2	C(C(=O)O)(Cl)Cl	Alpha-halocarboxylic acids	136.9605309
Dichloroacetate|C11149	172.9413847	-1	[M+HCOO]-	JXTHNDFMNIQAHM-UHFFFAOYSA-N	C2H2Cl2O2	C(C(=O)O)(Cl)Cl	Alpha-halocarboxylic acids	142.0982127
Trichloroacetate|C11150	160.8969123	-1	[M-H]-	YNJBWRMUSHSURL-UHFFFAOYSA-N	C2HCl3O2	C(=O)(C(Cl)(Cl)Cl)O	Alpha-halocarboxylic acids	131.4526959
Trichloroacetate|C11150	182.8789123	-1	[M+Na-2H]-	YNJBWRMUSHSURL-UHFFFAOYSA-N	C2HCl3O2	C(=O)(C(Cl)(Cl)Cl)O	Alpha-halocarboxylic acids	135.4023004
Trichloroacetate|C11150	206.9024123	-1	[M+HCOO]-	YNJBWRMUSHSURL-UHFFFAOYSA-N	C2HCl3O2	C(=O)(C(Cl)(Cl)Cl)O	Alpha-halocarboxylic acids	139.7506762
Phenylmercury acetate|C11151	337.0157726	-1	[M-H]-	XEBWQGVWTUSTLN-UHFFFAOYSA-M	C8H8HgO2	CC(=O)O[Hg]C1=CC=CC=C1	Benzene and substituted derivatives	164.0277031
Phenylmercury acetate|C11151	358.9977726	-1	[M+Na-2H]-	XEBWQGVWTUSTLN-UHFFFAOYSA-M	C8H8HgO2	CC(=O)O[Hg]C1=CC=CC=C1	Benzene and substituted derivatives	166.056281
Phenylmercury acetate|C11151	383.0212726	-1	[M+HCOO]-	XEBWQGVWTUSTLN-UHFFFAOYSA-M	C8H8HgO2	CC(=O)O[Hg]C1=CC=CC=C1	Benzene and substituted derivatives	168.3552949
Tetraphenylphosphonium|C11152	338.1229624	-1	[M-H]-	USFPINLPPFWTJW-UHFFFAOYSA-N	C24H20P	C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	Phenylphosphines and derivatives	164.2272261
Tetraphenylphosphonium|C11152	360.1049624	-1	[M+Na-2H]-	USFPINLPPFWTJW-UHFFFAOYSA-N	C24H20P	C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	Phenylphosphines and derivatives	162.0742468
Tetraphenylphosphonium|C11152	384.1284624	-1	[M+HCOO]-	USFPINLPPFWTJW-UHFFFAOYSA-N	C24H20P	C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	Phenylphosphines and derivatives	159.8564001
Teniposide|C11153	655.1490623	-1	[M-H]-	NRUKOCRGYNPUPR-ZVYBSHBNSA-N	C32H32O13S	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)OC6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O	Podophyllotoxins	226.1986242
Teniposide|C11153	677.1310623	-1	[M+Na-2H]-	NRUKOCRGYNPUPR-ZVYBSHBNSA-N	C32H32O13S	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)OC6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O	Podophyllotoxins	228.4219323
Teniposide|C11153	701.1545623	-1	[M+HCOO]-	NRUKOCRGYNPUPR-ZVYBSHBNSA-N	C32H32O13S	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)OC6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O	Podophyllotoxins	230.991833
Trimetrexate|C11154	368.1727898	-1	[M-H]-	NOYPYLRCIDNJJB-UHFFFAOYSA-N	C19H23N5O3	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC	Quinazolinamines	192.0704901
Trimetrexate|C11154	390.1547898	-1	[M+Na-2H]-	NOYPYLRCIDNJJB-UHFFFAOYSA-N	C19H23N5O3	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC	Quinazolinamines	192.143173
Trimetrexate|C11154	414.1782898	-1	[M+HCOO]-	NOYPYLRCIDNJJB-UHFFFAOYSA-N	C19H23N5O3	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC	Quinazolinamines	192.360843
n-Propyl gallate|C11155	211.0611736	-1	[M-H]-	ZTHYODDOHIVTJV-UHFFFAOYSA-N	C10H12O5	CCCOC(=O)C1=CC(=C(C(=C1)O)O)O	Galloyl esters	146.7102151
n-Propyl gallate|C11155	233.0431736	-1	[M+Na-2H]-	ZTHYODDOHIVTJV-UHFFFAOYSA-N	C10H12O5	CCCOC(=O)C1=CC(=C(C(=C1)O)O)O	Galloyl esters	147.2804004
n-Propyl gallate|C11155	257.0666736	-1	[M+HCOO]-	ZTHYODDOHIVTJV-UHFFFAOYSA-N	C10H12O5	CCCOC(=O)C1=CC(=C(C(=C1)O)O)O	Galloyl esters	147.9937948
Triadimefon|C11156	292.0858046	-1	[M-H]-	WURBVZBTWMNKQT-UHFFFAOYSA-N	C14H16ClN3O2	CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl	Phenol ethers	167.1238742
Triadimefon|C11156	314.0678046	-1	[M+Na-2H]-	WURBVZBTWMNKQT-UHFFFAOYSA-N	C14H16ClN3O2	CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl	Phenol ethers	166.872613
Triadimefon|C11156	338.0913046	-1	[M+HCOO]-	WURBVZBTWMNKQT-UHFFFAOYSA-N	C14H16ClN3O2	CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl	Phenol ethers	166.7094551
Topotecan|C11158	420.156471	-1	[M-H]-	UCFGDBYHRUNTLO-QHCPKHFHSA-N	C23H23N3O5	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O	Camptothecins	205.6688357
Topotecan|C11158	442.138471	-1	[M+Na-2H]-	UCFGDBYHRUNTLO-QHCPKHFHSA-N	C23H23N3O5	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O	Camptothecins	206.1029687
Topotecan|C11158	466.161971	-1	[M+HCOO]-	UCFGDBYHRUNTLO-QHCPKHFHSA-N	C23H23N3O5	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O	Camptothecins	206.7377932
Tiron|C11159	312.9069977	-1	[M-H]-	ISWQCIVKKSOKNN-UHFFFAOYSA-L	C6H4Na2O8S2	C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+]	NA	139.1658008
Tiron|C11159	334.8889977	-1	[M+Na-2H]-	ISWQCIVKKSOKNN-UHFFFAOYSA-L	C6H4Na2O8S2	C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+]	NA	139.5198788
Tiron|C11159	358.9124977	-1	[M+HCOO]-	ISWQCIVKKSOKNN-UHFFFAOYSA-L	C6H4Na2O8S2	C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+]	NA	139.9948865
Thiram|C11160	238.9810325	-1	[M-H]-	KUAZQDVKQLNFPE-UHFFFAOYSA-N	C6H12N2S4	CN(C)C(=S)SSC(=S)N(C)C	Thiuram disulfides	144.0238625
Thiram|C11160	260.9630325	-1	[M+Na-2H]-	KUAZQDVKQLNFPE-UHFFFAOYSA-N	C6H12N2S4	CN(C)C(=S)SSC(=S)N(C)C	Thiuram disulfides	145.9646447
Thiram|C11160	284.9865325	-1	[M+HCOO]-	KUAZQDVKQLNFPE-UHFFFAOYSA-N	C6H12N2S4	CN(C)C(=S)SSC(=S)N(C)C	Thiuram disulfides	148.1560708
Ethidium bromide|C11161	392.0767599	-1	[M-H]-	ZMMJGEGLRURXTF-UHFFFAOYSA-N	C21H20BrN3	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]	Phenylquinolines	191.5615744
Ethidium bromide|C11161	414.0587599	-1	[M+Na-2H]-	ZMMJGEGLRURXTF-UHFFFAOYSA-N	C21H20BrN3	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]	Phenylquinolines	191.9927908
Ethidium bromide|C11161	438.0822599	-1	[M+HCOO]-	ZMMJGEGLRURXTF-UHFFFAOYSA-N	C21H20BrN3	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]	Phenylquinolines	192.60793
5'-Methoxyhydnocarpin-D|C11162	493.1139971	-1	[M-H]-	NIOAGUZTTGFPGK-ILBGXUMGSA-N	C26H22O10	COC1=CC(=CC2=C1O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)CO)C4=CC(=O)C5=C(C=C(C=C5O4)O)O	Flavonolignans	213.062581
5'-Methoxyhydnocarpin-D|C11162	515.0959971	-1	[M+Na-2H]-	NIOAGUZTTGFPGK-ILBGXUMGSA-N	C26H22O10	COC1=CC(=CC2=C1O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)CO)C4=CC(=O)C5=C(C=C(C=C5O4)O)O	Flavonolignans	213.4940785
5'-Methoxyhydnocarpin-D|C11162	539.1194971	-1	[M+HCOO]-	NIOAGUZTTGFPGK-ILBGXUMGSA-N	C26H22O10	COC1=CC(=CC2=C1O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)CO)C4=CC(=O)C5=C(C=C(C=C5O4)O)O	Flavonolignans	214.1285138
N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea|C11163	291.1138779	-1	[M-H]-	ISADADAHPHHLEM-UHFFFAOYSA-N	C18H16N2O2	COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	173.391625
N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea|C11163	313.0958779	-1	[M+Na-2H]-	ISADADAHPHHLEM-UHFFFAOYSA-N	C18H16N2O2	COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	172.5878473
N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea|C11163	337.1193779	-1	[M+HCOO]-	ISADADAHPHHLEM-UHFFFAOYSA-N	C18H16N2O2	COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	171.8332528
CCCP|C11164	203.0129739	-1	[M-H]-	UGTJLJZQQFGTJD-UHFFFAOYSA-N	C9H5ClN4	C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N	Phenylhydrazines	139.08338
CCCP|C11164	224.9949739	-1	[M+Na-2H]-	UGTJLJZQQFGTJD-UHFFFAOYSA-N	C9H5ClN4	C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N	Phenylhydrazines	139.5499338
CCCP|C11164	249.0184739	-1	[M+HCOO]-	UGTJLJZQQFGTJD-UHFFFAOYSA-N	C9H5ClN4	C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N	Phenylhydrazines	140.1384336
Thiolactomycin|C11165	209.0641508	-1	[M-H]-	HGCGJTZCWZFGBT-XUIVZRPNSA-N	C11H14O2S	CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)O	Vinylogous thioesters	146.2904393
Thiolactomycin|C11165	231.0461508	-1	[M+Na-2H]-	HGCGJTZCWZFGBT-XUIVZRPNSA-N	C11H14O2S	CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)O	Vinylogous thioesters	147.0036691
Thiolactomycin|C11165	255.0696508	-1	[M+HCOO]-	HGCGJTZCWZFGBT-XUIVZRPNSA-N	C11H14O2S	CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)O	Vinylogous thioesters	147.8786808
SDS|C11166	287.1298248	-1	[M-H]-	DBMJMQXJHONAFJ-UHFFFAOYSA-M	C12H25NaO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]	NA	166.6914531
SDS|C11166	309.1118248	-1	[M+Na-2H]-	DBMJMQXJHONAFJ-UHFFFAOYSA-M	C12H25NaO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]	NA	168.0749211
SDS|C11166	333.1353248	-1	[M+HCOO]-	DBMJMQXJHONAFJ-UHFFFAOYSA-M	C12H25NaO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]	NA	169.717794
Tetrabenazine|C11168	316.1917939	-1	[M-H]-	MKJIEFSOBYUXJB-UHFFFAOYSA-N	C19H27NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	185.3092415
Tetrabenazine|C11168	338.1737939	-1	[M+Na-2H]-	MKJIEFSOBYUXJB-UHFFFAOYSA-N	C19H27NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	185.6850736
Tetrabenazine|C11168	362.1972939	-1	[M+HCOO]-	MKJIEFSOBYUXJB-UHFFFAOYSA-N	C19H27NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	186.2411924
Sulfathiazole|C11169	254.0063186	-1	[M-H]-	JNMRHUJNCSQMMB-UHFFFAOYSA-N	C9H9N3O2S2	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2	Aminobenzenesulfonamides	150.6974104
Sulfathiazole|C11169	275.9883186	-1	[M+Na-2H]-	JNMRHUJNCSQMMB-UHFFFAOYSA-N	C9H9N3O2S2	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2	Aminobenzenesulfonamides	150.8275402
Sulfathiazole|C11169	300.0118186	-1	[M+HCOO]-	JNMRHUJNCSQMMB-UHFFFAOYSA-N	C9H9N3O2S2	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2	Aminobenzenesulfonamides	151.0642882
Sulbenicillin|C11170	413.0482431	-1	[M-H]-	JETQIUPBHQNHNZ-OAYJICASSA-N	C16H18N2O7S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C	N-acyl-alpha amino acids and derivatives	185.4685182
Sulbenicillin|C11170	435.0302431	-1	[M+Na-2H]-	JETQIUPBHQNHNZ-OAYJICASSA-N	C16H18N2O7S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C	N-acyl-alpha amino acids and derivatives	185.6215974
Sulbenicillin|C11170	459.0537431	-1	[M+HCOO]-	JETQIUPBHQNHNZ-OAYJICASSA-N	C16H18N2O7S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C	N-acyl-alpha amino acids and derivatives	185.9272029
Sodium deoxycholate|C11171	413.2673043	-1	[M-H]-	FHHPUSMSKHSNKW-SMOYURAASA-M	C24H39NaO4	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]	NA	199.2496801
Sodium deoxycholate|C11171	435.2493043	-1	[M+Na-2H]-	FHHPUSMSKHSNKW-SMOYURAASA-M	C24H39NaO4	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]	NA	200.6764975
Sodium deoxycholate|C11171	459.2728043	-1	[M+HCOO]-	FHHPUSMSKHSNKW-SMOYURAASA-M	C24H39NaO4	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]	NA	202.3993981
Simazine|C11172	200.0708232	-1	[M-H]-	ODCWYMIRDDJXKW-UHFFFAOYSA-N	C7H12ClN5	CCNC1=NC(=NC(=N1)Cl)NCC	Chloro-s-triazines	142.8356003
Simazine|C11172	222.0528232	-1	[M+Na-2H]-	ODCWYMIRDDJXKW-UHFFFAOYSA-N	C7H12ClN5	CCNC1=NC(=NC(=N1)Cl)NCC	Chloro-s-triazines	143.9629912
Simazine|C11172	246.0763232	-1	[M+HCOO]-	ODCWYMIRDDJXKW-UHFFFAOYSA-N	C7H12ClN5	CCNC1=NC(=NC(=N1)Cl)NCC	Chloro-s-triazines	145.2714558
SN-38|C11173	391.1299219	-1	[M-H]-	FJHBVJOVLFPMQE-QFIPXVFZSA-N	C22H20N2O5	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O	Camptothecins	199.3113855
SN-38|C11173	413.1119219	-1	[M+Na-2H]-	FJHBVJOVLFPMQE-QFIPXVFZSA-N	C22H20N2O5	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O	Camptothecins	199.3066502
SN-38|C11173	437.1354219	-1	[M+HCOO]-	FJHBVJOVLFPMQE-QFIPXVFZSA-N	C22H20N2O5	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O	Camptothecins	199.4583254
1-Diphosinositol pentakisphosphate|C11174	738.8204019	-1	[M-H]-	UPHPWXPNZIOZJL-GCVPSNMTSA-N	C6H19O27P7	[C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	214.3531089
1-Diphosinositol pentakisphosphate|C11174	760.8024019	-1	[M+Na-2H]-	UPHPWXPNZIOZJL-GCVPSNMTSA-N	C6H19O27P7	[C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	215.8527763
1-Diphosinositol pentakisphosphate|C11174	784.8259019	-1	[M+HCOO]-	UPHPWXPNZIOZJL-GCVPSNMTSA-N	C6H19O27P7	[C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	Inositol phosphates	217.6229563
S-(2,4-Dinitrophenyl)glutathione|C11175	472.077963	-1	[M-H]-	FXEUKVKGTKDDIQ-UWVGGRQHSA-N	C16H19N5O10S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	192.5121344
S-(2,4-Dinitrophenyl)glutathione|C11175	494.059963	-1	[M+Na-2H]-	FXEUKVKGTKDDIQ-UWVGGRQHSA-N	C16H19N5O10S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	193.140144
S-(2,4-Dinitrophenyl)glutathione|C11175	518.083463	-1	[M+HCOO]-	FXEUKVKGTKDDIQ-UWVGGRQHSA-N	C16H19N5O10S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	193.9683712
Rhodamine 6G|C11177	477.1950208	-1	[M-H]-	VYXSBFYARXAAKO-UHFFFAOYSA-N	C28H31ClN2O3	CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.[Cl-]	NA	214.0446607
Rhodamine 6G|C11177	499.1770208	-1	[M+Na-2H]-	VYXSBFYARXAAKO-UHFFFAOYSA-N	C28H31ClN2O3	CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.[Cl-]	NA	215.4629923
Rhodamine 6G|C11177	523.2005208	-1	[M+HCOO]-	VYXSBFYARXAAKO-UHFFFAOYSA-N	C28H31ClN2O3	CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.[Cl-]	NA	217.1658315
Resazurin|C11178	228.0302078	-1	[M-H]-	PLXBWHJQWKZRKG-UHFFFAOYSA-N	C12H7NO4	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]	Phenoxazines	149.2023189
Resazurin|C11178	250.0122078	-1	[M+Na-2H]-	PLXBWHJQWKZRKG-UHFFFAOYSA-N	C12H7NO4	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]	Phenoxazines	148.53116
Resazurin|C11178	274.0357078	-1	[M+HCOO]-	PLXBWHJQWKZRKG-UHFFFAOYSA-N	C12H7NO4	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]	Phenoxazines	147.8893879
Pyronine Y|C11179	301.1112911	-1	[M-H]-	INCIMLINXXICKS-UHFFFAOYSA-M	C17H19ClN2O	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]	Xanthenes	176.1770126
Pyronine Y|C11179	323.0932911	-1	[M+Na-2H]-	INCIMLINXXICKS-UHFFFAOYSA-M	C17H19ClN2O	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]	Xanthenes	176.5289574
Pyronine Y|C11179	347.1167911	-1	[M+HCOO]-	INCIMLINXXICKS-UHFFFAOYSA-M	C17H19ClN2O	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]	Xanthenes	177.0428338
Pyrimethanil|C11180	198.1036475	-1	[M-H]-	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	C12H13N3	CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	147.4135817
Pyrimethanil|C11180	220.0856475	-1	[M+Na-2H]-	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	C12H13N3	CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	147.440783
Pyrimethanil|C11180	244.1091475	-1	[M+HCOO]-	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	C12H13N3	CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	147.5608659
Proflavine|C11181	208.0879974	-1	[M-H]-	WDVSHHCDHLJJJR-UHFFFAOYSA-N	C13H11N3	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N	Acridines	150.4445047
Proflavine|C11181	230.0699974	-1	[M+Na-2H]-	WDVSHHCDHLJJJR-UHFFFAOYSA-N	C13H11N3	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N	Acridines	150.0728366
Proflavine|C11181	254.0934974	-1	[M+HCOO]-	WDVSHHCDHLJJJR-UHFFFAOYSA-N	C13H11N3	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N	Acridines	149.7699068
Prochloraz|C11182	374.0235099	-1	[M-H]-	TVLSRXXIMLFWEO-UHFFFAOYSA-N	C15H16Cl3N3O2	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2	Phenol ethers	178.2319973
Prochloraz|C11182	396.0055099	-1	[M+Na-2H]-	TVLSRXXIMLFWEO-UHFFFAOYSA-N	C15H16Cl3N3O2	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2	Phenol ethers	178.3726114
Prochloraz|C11182	420.0290099	-1	[M+HCOO]-	TVLSRXXIMLFWEO-UHFFFAOYSA-N	C15H16Cl3N3O2	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2	Phenol ethers	178.6517814
PMEG|C11184	288.0503052	-1	[M-H]-	NZVORGQIEFTOQZ-UHFFFAOYSA-N	C8H12N5O5P	C1=NC2=C(N1CCOCP(=O)(O)O)NC(=NC2=O)N	Hypoxanthines	158.0729296
PMEG|C11184	310.0323052	-1	[M+Na-2H]-	NZVORGQIEFTOQZ-UHFFFAOYSA-N	C8H12N5O5P	C1=NC2=C(N1CCOCP(=O)(O)O)NC(=NC2=O)N	Hypoxanthines	157.9583967
PMEG|C11184	334.0558052	-1	[M+HCOO]-	NZVORGQIEFTOQZ-UHFFFAOYSA-N	C8H12N5O5P	C1=NC2=C(N1CCOCP(=O)(O)O)NC(=NC2=O)N	Hypoxanthines	157.9365433
Nuarimol|C11185	313.054919	-1	[M-H]-	SAPGTCDSBGMXCD-UHFFFAOYSA-N	C17H12ClFN2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	169.8411863
Nuarimol|C11185	335.036919	-1	[M+Na-2H]-	SAPGTCDSBGMXCD-UHFFFAOYSA-N	C17H12ClFN2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	169.1196911
Nuarimol|C11185	359.060419	-1	[M+HCOO]-	SAPGTCDSBGMXCD-UHFFFAOYSA-N	C17H12ClFN2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	168.4590811
Nonactin|C11186	735.432478	-1	[M-H]-	RMIXHJPMNBXMBU-QIIXEHPYSA-N	C40H64O12	C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C	Macrolides and analogues	236.5486512
Nonactin|C11186	757.414478	-1	[M+Na-2H]-	RMIXHJPMNBXMBU-QIIXEHPYSA-N	C40H64O12	C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C	Macrolides and analogues	241.1904456
Nonactin|C11186	781.437978	-1	[M+HCOO]-	RMIXHJPMNBXMBU-QIIXEHPYSA-N	C40H64O12	C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C	Macrolides and analogues	246.369858
Neburon|C11188	273.0566686	-1	[M-H]-	CCGPUGMWYLICGL-UHFFFAOYSA-N	C12H16Cl2N2O	CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl	N-phenylureas	161.2494087
Neburon|C11188	295.0386686	-1	[M+Na-2H]-	CCGPUGMWYLICGL-UHFFFAOYSA-N	C12H16Cl2N2O	CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl	N-phenylureas	161.920691
Neburon|C11188	319.0621686	-1	[M+HCOO]-	CCGPUGMWYLICGL-UHFFFAOYSA-N	C12H16Cl2N2O	CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl	N-phenylureas	162.7590271
Hoechst 33342|C11189	451.2251597	-1	[M-H]-	PRDFBSVERLRRMY-UHFFFAOYSA-N	C27H28N6O	CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C	Phenylbenzimidazoles	200.8314552
Hoechst 33342|C11189	473.2071597	-1	[M+Na-2H]-	PRDFBSVERLRRMY-UHFFFAOYSA-N	C27H28N6O	CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C	Phenylbenzimidazoles	200.3644948
Hoechst 33342|C11189	497.2306597	-1	[M+HCOO]-	PRDFBSVERLRRMY-UHFFFAOYSA-N	C27H28N6O	CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C	Phenylbenzimidazoles	200.014641
Rhodamine 123|C11190	379.0854702	-1	[M-H]-	MYFATKRONKHHQL-UHFFFAOYSA-N	C21H17ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]	Xanthenes	190.3678175
Rhodamine 123|C11190	401.0674702	-1	[M+Na-2H]-	MYFATKRONKHHQL-UHFFFAOYSA-N	C21H17ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]	Xanthenes	190.3822187
Rhodamine 123|C11190	425.0909702	-1	[M+HCOO]-	MYFATKRONKHHQL-UHFFFAOYSA-N	C21H17ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]	Xanthenes	190.5396449
cis-(Z)-Flupenthixol|C11191	433.1566693	-1	[M-H]-	NJMYODHXAKYRHW-DVZOWYKESA-N	C23H25F3N2OS	C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Thioxanthenes	198.0259378
cis-(Z)-Flupenthixol|C11191	455.1386693	-1	[M+Na-2H]-	NJMYODHXAKYRHW-DVZOWYKESA-N	C23H25F3N2OS	C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Thioxanthenes	198.0496288
cis-(Z)-Flupenthixol|C11191	479.1621693	-1	[M+HCOO]-	NJMYODHXAKYRHW-DVZOWYKESA-N	C23H25F3N2OS	C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Thioxanthenes	198.2329025
Morfamquat|C11194	537.2040613	-1	[M-H]-	LVPGGWVHPIAEMC-UHFFFAOYSA-L	C26H36Cl2N4O4	CC1COCC(N1C(=O)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC(=O)N4C(COCC4C)C)C.[Cl-].[Cl-]	Bipyridines and oligopyridines	216.4417831
Morfamquat|C11194	559.1860613	-1	[M+Na-2H]-	LVPGGWVHPIAEMC-UHFFFAOYSA-L	C26H36Cl2N4O4	CC1COCC(N1C(=O)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC(=O)N4C(COCC4C)C)C.[Cl-].[Cl-]	Bipyridines and oligopyridines	218.6705573
Morfamquat|C11194	583.2095613	-1	[M+HCOO]-	LVPGGWVHPIAEMC-UHFFFAOYSA-L	C26H36Cl2N4O4	CC1COCC(N1C(=O)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC(=O)N4C(COCC4C)C)C.[Cl-].[Cl-]	Bipyridines and oligopyridines	221.2503976
Mitoxantrone|C11195	443.1935848	-1	[M-H]-	KKZJGLLVHKMTCM-UHFFFAOYSA-N	C22H28N4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	Anthraquinones	198.8545428
Mitoxantrone|C11195	465.1755848	-1	[M+Na-2H]-	KKZJGLLVHKMTCM-UHFFFAOYSA-N	C22H28N4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	Anthraquinones	199.7963108
Mitoxantrone|C11195	489.1990848	-1	[M+HCOO]-	KKZJGLLVHKMTCM-UHFFFAOYSA-N	C22H28N4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	Anthraquinones	200.9793083
Methomyl|C11196	161.0389986	-1	[M-H]-	UHXUZOCRWCRNSJ-QPJJXVBHSA-N	C5H10N2O2S	C/C(=N\OC(=O)NC)/SC	Carboximidic acids and derivatives	135.7585131
Methomyl|C11196	183.0209986	-1	[M+Na-2H]-	UHXUZOCRWCRNSJ-QPJJXVBHSA-N	C5H10N2O2S	C/C(=N\OC(=O)NC)/SC	Carboximidic acids and derivatives	138.2270786
Methomyl|C11196	207.0444986	-1	[M+HCOO]-	UHXUZOCRWCRNSJ-QPJJXVBHSA-N	C5H10N2O2S	C/C(=N\OC(=O)NC)/SC	Carboximidic acids and derivatives	140.9842514
Cefpirome|C11199	513.10201	-1	[M-H]-	DKOQGJHPHLTOJR-WHRDSVKCSA-N	C22H22N6O5S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	Cephalosporins	199.0517622
Cefpirome|C11199	535.08401	-1	[M+Na-2H]-	DKOQGJHPHLTOJR-WHRDSVKCSA-N	C22H22N6O5S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	Cephalosporins	199.6062502
Cefpirome|C11199	559.10751	-1	[M+HCOO]-	DKOQGJHPHLTOJR-WHRDSVKCSA-N	C22H22N6O5S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	Cephalosporins	200.3617486
Lenacil|C11200	233.129528	-1	[M-H]-	ZTMKADLOSYKWCA-UHFFFAOYSA-N	C13H18N2O2	C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O	Hydroxypyrimidines	156.7909775
Lenacil|C11200	255.111528	-1	[M+Na-2H]-	ZTMKADLOSYKWCA-UHFFFAOYSA-N	C13H18N2O2	C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O	Hydroxypyrimidines	156.693913
Lenacil|C11200	279.135028	-1	[M+HCOO]-	ZTMKADLOSYKWCA-UHFFFAOYSA-N	C13H18N2O2	C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O	Hydroxypyrimidines	156.68931
Isometamidium chloride|C11201	494.1865217	-1	[M-H]-	QNZJTSGALAVCLH-UHFFFAOYSA-N	C28H26ClN7	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N.[Cl-]	Phenylquinolines	214.6502607
Isometamidium chloride|C11201	516.1685217	-1	[M+Na-2H]-	QNZJTSGALAVCLH-UHFFFAOYSA-N	C28H26ClN7	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N.[Cl-]	Phenylquinolines	215.9613767
Isometamidium chloride|C11201	540.1920217	-1	[M+HCOO]-	QNZJTSGALAVCLH-UHFFFAOYSA-N	C28H26ClN7	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N.[Cl-]	Phenylquinolines	217.5520562
Cefclidin|C11202	549.1343728	-1	[M-H]-	JUVHVMCKLDZLGN-TVNFHGJBSA-N	C21H26N8O6S2	CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]	3'-quaternary ammonium cephalosporins	210.9511792
Cefclidin|C11202	571.1163728	-1	[M+Na-2H]-	JUVHVMCKLDZLGN-TVNFHGJBSA-N	C21H26N8O6S2	CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]	3'-quaternary ammonium cephalosporins	212.0011707
Cefclidin|C11202	595.1398728	-1	[M+HCOO]-	JUVHVMCKLDZLGN-TVNFHGJBSA-N	C21H26N8O6S2	CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]	3'-quaternary ammonium cephalosporins	213.2488541
Cefozopran|C11203	514.0721068	-1	[M-H]-	QDUIJCOKQCCXQY-WHJQOFBOSA-N	C19H17N9O5S2	CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=C[N+]5=C4C=CC=N5)C(=O)[O-]	Cephalosporins	195.9226886
Cefozopran|C11203	536.0541068	-1	[M+Na-2H]-	QDUIJCOKQCCXQY-WHJQOFBOSA-N	C19H17N9O5S2	CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=C[N+]5=C4C=CC=N5)C(=O)[O-]	Cephalosporins	196.1346337
Cefozopran|C11203	560.0776068	-1	[M+HCOO]-	QDUIJCOKQCCXQY-WHJQOFBOSA-N	C19H17N9O5S2	CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=C[N+]5=C4C=CC=N5)C(=O)[O-]	Cephalosporins	196.511624
p-Methylaminophenol sulfate|C11206	343.0969075	-1	[M-H]-	ZVNPWFOVUDMGRP-UHFFFAOYSA-N	C14H20N2O6S	CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O	Phenylalkylamines	171.8315001
p-Methylaminophenol sulfate|C11206	365.0789075	-1	[M+Na-2H]-	ZVNPWFOVUDMGRP-UHFFFAOYSA-N	C14H20N2O6S	CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O	Phenylalkylamines	172.147892
p-Methylaminophenol sulfate|C11206	389.1024075	-1	[M+HCOO]-	ZVNPWFOVUDMGRP-UHFFFAOYSA-N	C14H20N2O6S	CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O	Phenylalkylamines	172.6090466
Fenapanil|C11207	252.1505978	-1	[M-H]-	OQOULEWDDRNBSG-UHFFFAOYSA-N	C16H19N3	CCCCC(CN1C=CN=C1)(C#N)C2=CC=CC=C2	N-substituted imidazoles	165.8399079
Fenapanil|C11207	274.1325978	-1	[M+Na-2H]-	OQOULEWDDRNBSG-UHFFFAOYSA-N	C16H19N3	CCCCC(CN1C=CN=C1)(C#N)C2=CC=CC=C2	N-substituted imidazoles	165.9046913
Fenapanil|C11207	298.1560978	-1	[M+HCOO]-	OQOULEWDDRNBSG-UHFFFAOYSA-N	C16H19N3	CCCCC(CN1C=CN=C1)(C#N)C2=CC=CC=C2	N-substituted imidazoles	166.0943817
Iprodione|C11208	328.0260967	-1	[M-H]-	ONUFESLQCSAYKA-UHFFFAOYSA-N	C13H13Cl2N3O3	CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylhydantoins	169.5578195
Iprodione|C11208	350.0080967	-1	[M+Na-2H]-	ONUFESLQCSAYKA-UHFFFAOYSA-N	C13H13Cl2N3O3	CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylhydantoins	169.5397166
Iprodione|C11208	374.0315967	-1	[M+HCOO]-	ONUFESLQCSAYKA-UHFFFAOYSA-N	C13H13Cl2N3O3	CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylhydantoins	169.6351461
Cefoselis|C11210	521.1030726	-1	[M-H]-	ZINFAXPQMLDEEJ-GFVOIPPFSA-N	C19H22N8O6S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O	Cephalosporins	199.2172725
Cefoselis|C11210	543.0850726	-1	[M+Na-2H]-	ZINFAXPQMLDEEJ-GFVOIPPFSA-N	C19H22N8O6S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O	Cephalosporins	200.076266
Cefoselis|C11210	567.1085726	-1	[M+HCOO]-	ZINFAXPQMLDEEJ-GFVOIPPFSA-N	C19H22N8O6S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O	Cephalosporins	201.1575324
NIK250|C11212	508.1369986	-1	[M-H]-	WKCXIRURXIDOND-UHFFFAOYSA-N	C26H27N3O4S2	CC1=C(C(C(=C(N1)C)C(=O)OCC2=CC=NC=C2)C3=C(SCCS3)C)C(=O)OCC4=CC=NC=C4	Dihydropyridinecarboxylic acids and derivatives	206.8698478
NIK250|C11212	530.1189986	-1	[M+Na-2H]-	WKCXIRURXIDOND-UHFFFAOYSA-N	C26H27N3O4S2	CC1=C(C(C(=C(N1)C)C(=O)OCC2=CC=NC=C2)C3=C(SCCS3)C)C(=O)OCC4=CC=NC=C4	Dihydropyridinecarboxylic acids and derivatives	207.9809222
NIK250|C11212	554.1424986	-1	[M+HCOO]-	WKCXIRURXIDOND-UHFFFAOYSA-N	C26H27N3O4S2	CC1=C(C(C(=C(N1)C)C(=O)OCC2=CC=NC=C2)C3=C(SCCS3)C)C(=O)OCC4=CC=NC=C4	Dihydropyridinecarboxylic acids and derivatives	209.3452556
Thiocarbohydrazide|C11214	105.0240172	-1	[M-H]-	LJTFFORYSFGNCT-UHFFFAOYSA-N	CH6N4S	C(=S)(NN)NN	Organosulfur compounds	128.5135379
Thiocarbohydrazide|C11214	127.0060172	-1	[M+Na-2H]-	LJTFFORYSFGNCT-UHFFFAOYSA-N	CH6N4S	C(=S)(NN)NN	Organosulfur compounds	133.3664074
Thiocarbohydrazide|C11214	151.0295172	-1	[M+HCOO]-	LJTFFORYSFGNCT-UHFFFAOYSA-N	CH6N4S	C(=S)(NN)NN	Organosulfur compounds	138.6953124
Zwittergent 3-14|C11216	362.2734155	-1	[M-H]-	BHATUINFZWUDIX-UHFFFAOYSA-N	C19H41NO3S	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	Organosulfonic acids	199.9794051
Zwittergent 3-14|C11216	384.2554155	-1	[M+Na-2H]-	BHATUINFZWUDIX-UHFFFAOYSA-N	C19H41NO3S	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	Organosulfonic acids	201.1793556
Zwittergent 3-14|C11216	408.2789155	-1	[M+HCOO]-	BHATUINFZWUDIX-UHFFFAOYSA-N	C19H41NO3S	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	Organosulfonic acids	202.6053628
p-Fluorophenylalanine|C11217	182.0622569	-1	[M-H]-	XWHHYOYVRVGJJY-UHFFFAOYSA-N	C9H10FNO2	C1=CC(=CC=C1CC(C(=O)O)N)F	Phenylalanine and derivatives	138.063327
p-Fluorophenylalanine|C11217	204.0442569	-1	[M+Na-2H]-	XWHHYOYVRVGJJY-UHFFFAOYSA-N	C9H10FNO2	C1=CC(=CC=C1CC(C(=O)O)N)F	Phenylalanine and derivatives	138.8707791
p-Fluorophenylalanine|C11217	228.0677569	-1	[M+HCOO]-	XWHHYOYVRVGJJY-UHFFFAOYSA-N	C9H10FNO2	C1=CC(=CC=C1CC(C(=O)O)N)F	Phenylalanine and derivatives	139.8373663
Gramicidin S|C11218	1139.698638	-1	[M-H]-	IUAYMJGZBVDSGL-XNNAEKOYSA-N	C60H92N12O10	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5	Cyclic peptides	277.2498416
Gramicidin S|C11218	1161.680638	-1	[M+Na-2H]-	IUAYMJGZBVDSGL-XNNAEKOYSA-N	C60H92N12O10	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5	Cyclic peptides	283.0710477
Gramicidin S|C11218	1185.704138	-1	[M+HCOO]-	IUAYMJGZBVDSGL-XNNAEKOYSA-N	C60H92N12O10	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5	Cyclic peptides	289.3677932
Imazalil nitrate|C11219	358.0366614	-1	[M-H]-	KJTYJTCKKSDSQF-UHFFFAOYSA-N	C14H15Cl2N3O4	C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	172.5459883
Imazalil nitrate|C11219	380.0186614	-1	[M+Na-2H]-	KJTYJTCKKSDSQF-UHFFFAOYSA-N	C14H15Cl2N3O4	C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	172.3544182
Imazalil nitrate|C11219	404.0421614	-1	[M+HCOO]-	KJTYJTCKKSDSQF-UHFFFAOYSA-N	C14H15Cl2N3O4	C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	172.270429
Formylmethionyl-leucyl-phenylalanine methyl ester|C11221	450.2067924	-1	[M-H]-	FTDSTRQDCPIBEG-FHWLQOOXSA-N	C22H33N3O5S	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CCSC)NC=O	Peptides	199.3045505
Formylmethionyl-leucyl-phenylalanine methyl ester|C11221	472.1887924	-1	[M+Na-2H]-	FTDSTRQDCPIBEG-FHWLQOOXSA-N	C22H33N3O5S	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CCSC)NC=O	Peptides	200.8332354
Formylmethionyl-leucyl-phenylalanine methyl ester|C11221	496.2122924	-1	[M+HCOO]-	FTDSTRQDCPIBEG-FHWLQOOXSA-N	C22H33N3O5S	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CCSC)NC=O	Peptides	202.6526822
Geldanamycin|C11222	559.2660812	-1	[M-H]-	QTQAWLPCGQOSGP-KSRBKZBZSA-N	C29H40N2O9	C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC	Macrolactams	239.2860222
Geldanamycin|C11222	581.2480812	-1	[M+Na-2H]-	QTQAWLPCGQOSGP-KSRBKZBZSA-N	C29H40N2O9	C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC	Macrolactams	242.6940531
Geldanamycin|C11222	605.2715812	-1	[M+HCOO]-	QTQAWLPCGQOSGP-KSRBKZBZSA-N	C29H40N2O9	C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC	Macrolactams	246.5772196
Ferbam|C11223	414.9101362	-1	[M-H]-	WHDGWKAJBYRJJL-UHFFFAOYSA-K	C9H18FeN3S6	CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]	NA	155.8760546
Ferbam|C11223	436.8921362	-1	[M+Na-2H]-	WHDGWKAJBYRJJL-UHFFFAOYSA-K	C9H18FeN3S6	CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]	NA	157.5304224
Ferbam|C11223	460.9156362	-1	[M+HCOO]-	WHDGWKAJBYRJJL-UHFFFAOYSA-K	C9H18FeN3S6	CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]	NA	159.4231159
Fenuron|C11224	163.0876631	-1	[M-H]-	XXOYNJXVWVNOOJ-UHFFFAOYSA-N	C9H12N2O	CN(C)C(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	136.4838754
Fenuron|C11224	185.0696631	-1	[M+Na-2H]-	XXOYNJXVWVNOOJ-UHFFFAOYSA-N	C9H12N2O	CN(C)C(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	137.72197
Fenuron|C11224	209.0931631	-1	[M+HCOO]-	XXOYNJXVWVNOOJ-UHFFFAOYSA-N	C9H12N2O	CN(C)C(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	139.1484666
Herbimycin|C11225	573.2817313	-1	[M-H]-	MCAHMSDENAOJFZ-BVXDHVRPSA-N	C30H42N2O9	C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\C)C)OC)OC	Macrolactams	243.7212929
Herbimycin|C11225	595.2637313	-1	[M+Na-2H]-	MCAHMSDENAOJFZ-BVXDHVRPSA-N	C30H42N2O9	C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\C)C)OC)OC	Macrolactams	247.3154583
Herbimycin|C11225	619.2872313	-1	[M+HCOO]-	MCAHMSDENAOJFZ-BVXDHVRPSA-N	C30H42N2O9	C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\C)C)OC)OC	Macrolactams	251.3993363
Fenarimol|C11226	329.0253685	-1	[M-H]-	NHOWDZOIZKMVAI-UHFFFAOYSA-N	C17H12Cl2N2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	170.9070962
Fenarimol|C11226	351.0073685	-1	[M+Na-2H]-	NHOWDZOIZKMVAI-UHFFFAOYSA-N	C17H12Cl2N2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	170.2423777
Fenarimol|C11226	375.0308685	-1	[M+HCOO]-	NHOWDZOIZKMVAI-UHFFFAOYSA-N	C17H12Cl2N2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	169.6459779
Ethionine|C11227	162.0593998	-1	[M-H]-	GGLZPLKKBSSKCX-YFKPBYRVSA-N	C6H13NO2S	CCSCC[C@@H](C(=O)O)N	L-alpha-amino acids	138.2833556
Ethionine|C11227	184.0413998	-1	[M+Na-2H]-	GGLZPLKKBSSKCX-YFKPBYRVSA-N	C6H13NO2S	CCSCC[C@@H](C(=O)O)N	L-alpha-amino acids	140.6975666
Ethionine|C11227	208.0648998	-1	[M+HCOO]-	GGLZPLKKBSSKCX-YFKPBYRVSA-N	C6H13NO2S	CCSCC[C@@H](C(=O)O)N	L-alpha-amino acids	143.4018991
Estramustine|C11228	438.1607995	-1	[M-H]-	FRPJXPJMRWBBIH-RBRWEJTLSA-N	C23H31Cl2NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	Estrane steroids	199.8863035
Estramustine|C11228	460.1427995	-1	[M+Na-2H]-	FRPJXPJMRWBBIH-RBRWEJTLSA-N	C23H31Cl2NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	Estrane steroids	200.7327247
Estramustine|C11228	484.1662995	-1	[M+HCOO]-	FRPJXPJMRWBBIH-RBRWEJTLSA-N	C23H31Cl2NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	Estrane steroids	201.8129058
Epoxiconazole|C11229	328.065818	-1	[M-H]-	ZMYFCFLJBGAQRS-IAGOWNOFSA-N	C17H13ClFN3O	C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl	Stilbenes	175.3699283
Epoxiconazole|C11229	350.047818	-1	[M+Na-2H]-	ZMYFCFLJBGAQRS-IAGOWNOFSA-N	C17H13ClFN3O	C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl	Stilbenes	174.5605026
Epoxiconazole|C11229	374.071318	-1	[M+HCOO]-	ZMYFCFLJBGAQRS-IAGOWNOFSA-N	C17H13ClFN3O	C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl	Stilbenes	173.8116642
Docetaxel anhydrous|C11231	806.3393058	-1	[M-H]-	ZDZOTLJHXYCWBA-VCVYQWHSSA-N	C43H53NO14	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	Taxanes and derivatives	255.5742533
Docetaxel anhydrous|C11231	828.3213058	-1	[M+Na-2H]-	ZDZOTLJHXYCWBA-VCVYQWHSSA-N	C43H53NO14	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	Taxanes and derivatives	260.2222962
Docetaxel anhydrous|C11231	852.3448058	-1	[M+HCOO]-	ZDZOTLJHXYCWBA-VCVYQWHSSA-N	C43H53NO14	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	Taxanes and derivatives	265.3871
Diphenylcarbazide|C11232	241.1094612	-1	[M-H]-	KSPIHGBHKVISFI-UHFFFAOYSA-N	C13H14N4O	C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2	Phenylhydrazines	159.4058327
Diphenylcarbazide|C11232	263.0914612	-1	[M+Na-2H]-	KSPIHGBHKVISFI-UHFFFAOYSA-N	C13H14N4O	C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2	Phenylhydrazines	159.1874143
Diphenylcarbazide|C11232	287.1149612	-1	[M+HCOO]-	KSPIHGBHKVISFI-UHFFFAOYSA-N	C13H14N4O	C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2	Phenylhydrazines	159.0520644
Dimethyl phthalate|C11233	193.0506089	-1	[M-H]-	NIQCNGHVCWTJSM-UHFFFAOYSA-N	C10H10O4	COC(=O)C1=CC=CC=C1C(=O)OC	Benzoic acid esters	140.7547959
Dimethyl phthalate|C11233	215.0326089	-1	[M+Na-2H]-	NIQCNGHVCWTJSM-UHFFFAOYSA-N	C10H10O4	COC(=O)C1=CC=CC=C1C(=O)OC	Benzoic acid esters	141.4182533
Dimethyl phthalate|C11233	239.0561089	-1	[M+HCOO]-	NIQCNGHVCWTJSM-UHFFFAOYSA-N	C10H10O4	COC(=O)C1=CC=CC=C1C(=O)OC	Benzoic acid esters	142.2256235
Difloxacin|C11234	398.1321481	-1	[M-H]-	NOCJXYPHIIZEHN-UHFFFAOYSA-N	C21H19F2N3O3	CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F	Phenylquinolines	192.0467635
Difloxacin|C11234	420.1141481	-1	[M+Na-2H]-	NOCJXYPHIIZEHN-UHFFFAOYSA-N	C21H19F2N3O3	CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F	Phenylquinolines	191.4306988
Difloxacin|C11234	444.1376481	-1	[M+HCOO]-	NOCJXYPHIIZEHN-UHFFFAOYSA-N	C21H19F2N3O3	CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F	Phenylquinolines	190.9047012
Diclobutrazol|C11235	326.0832177	-1	[M-H]-	URDNHJIVMYZFRT-UHFFFAOYSA-N	C15H19Cl2N3O	CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	Amphetamines and derivatives	175.4244602
Diclobutrazol|C11235	348.0652177	-1	[M+Na-2H]-	URDNHJIVMYZFRT-UHFFFAOYSA-N	C15H19Cl2N3O	CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	Amphetamines and derivatives	175.4798916
Diclobutrazol|C11235	372.0887177	-1	[M+HCOO]-	URDNHJIVMYZFRT-UHFFFAOYSA-N	C15H19Cl2N3O	CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	Amphetamines and derivatives	175.6710335
Niguldipine|C11236	608.2765863	-1	[M-H]-	SVJMLYUFVDMUHP-UHFFFAOYSA-N	C36H39N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	Diphenylmethanes	231.9989339
Niguldipine|C11236	630.2585863	-1	[M+Na-2H]-	SVJMLYUFVDMUHP-UHFFFAOYSA-N	C36H39N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	Diphenylmethanes	233.9757834
Niguldipine|C11236	654.2820863	-1	[M+HCOO]-	SVJMLYUFVDMUHP-UHFFFAOYSA-N	C36H39N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	Diphenylmethanes	236.2912875
17beta-Estradiol 17-(beta-D-glucuronide)|C11237	447.2024182	-1	[M-H]-	MTKNDAQYHASLID-QXYWQCSFSA-N	C24H32O8	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	Steroidal glycosides	199.8311873
17beta-Estradiol 17-(beta-D-glucuronide)|C11237	469.1844182	-1	[M+Na-2H]-	MTKNDAQYHASLID-QXYWQCSFSA-N	C24H32O8	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	Steroidal glycosides	200.7022458
17beta-Estradiol 17-(beta-D-glucuronide)|C11237	493.2079182	-1	[M+HCOO]-	MTKNDAQYHASLID-QXYWQCSFSA-N	C24H32O8	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	Steroidal glycosides	201.8116499
GF 109203X|C11238	411.1826262	-1	[M-H]-	QMGUOJYZJKLOLH-UHFFFAOYSA-N	C25H24N4O2	CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54	N-alkylindoles	204.4762464
GF 109203X|C11238	433.1646262	-1	[M+Na-2H]-	QMGUOJYZJKLOLH-UHFFFAOYSA-N	C25H24N4O2	CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54	N-alkylindoles	204.6492602
GF 109203X|C11238	457.1881262	-1	[M+HCOO]-	QMGUOJYZJKLOLH-UHFFFAOYSA-N	C25H24N4O2	CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54	N-alkylindoles	204.9994636
MK 571|C11239	513.1078626	-1	[M-H]-	AXUZQJFHDNNPFG-UXBLZVDNSA-N	C26H27ClN2O3S2	CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O	Chloroquinolines	208.9997251
MK 571|C11239	535.0898626	-1	[M+Na-2H]-	AXUZQJFHDNNPFG-UXBLZVDNSA-N	C26H27ClN2O3S2	CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O	Chloroquinolines	209.9359457
MK 571|C11239	559.1133626	-1	[M+HCOO]-	AXUZQJFHDNNPFG-UXBLZVDNSA-N	C26H27ClN2O3S2	CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O	Chloroquinolines	211.1266112
Rufloxacin|C11240	362.0979908	-1	[M-H]-	NJCJBUHJQLFDSW-UHFFFAOYSA-N	C17H18FN3O3S	CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F	Quinoline carboxylic acids	183.2859648
Rufloxacin|C11240	384.0799908	-1	[M+Na-2H]-	NJCJBUHJQLFDSW-UHFFFAOYSA-N	C17H18FN3O3S	CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F	Quinoline carboxylic acids	182.9027683
Rufloxacin|C11240	408.1034908	-1	[M+HCOO]-	NJCJBUHJQLFDSW-UHFFFAOYSA-N	C17H18FN3O3S	CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F	Quinoline carboxylic acids	182.6223116
Bacteriochlorophyll a|C11242	909.5385784	-1	[M-H]-	DSJXIQQMORJERS-AGGZHOMASA-M	C55H74MgN4O6	CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	289.7816324
Bacteriochlorophyll a|C11242	931.5205784	-1	[M+Na-2H]-	DSJXIQQMORJERS-AGGZHOMASA-M	C55H74MgN4O6	CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	295.9964628
Bacteriochlorophyll a|C11242	955.5440784	-1	[M+HCOO]-	DSJXIQQMORJERS-AGGZHOMASA-M	C55H74MgN4O6	CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]	NA	302.8226292
Bacteriochlorophyll b|C11243	907.5229283	-1	[M-H]-	IOOQHEFLQLMYPZ-GNQFORKWSA-M	C55H72MgN4O6	C/C=C\1/[C@H](C2=CC3=C(C(=C([N-]3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)[N-]6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C.[Mg+2]	NA	290.6139414
Bacteriochlorophyll b|C11243	929.5049283	-1	[M+Na-2H]-	IOOQHEFLQLMYPZ-GNQFORKWSA-M	C55H72MgN4O6	C/C=C\1/[C@H](C2=CC3=C(C(=C([N-]3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)[N-]6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C.[Mg+2]	NA	296.7695183
Bacteriochlorophyll b|C11243	953.5284283	-1	[M+HCOO]-	IOOQHEFLQLMYPZ-GNQFORKWSA-M	C55H72MgN4O6	C/C=C\1/[C@H](C2=CC3=C(C(=C([N-]3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)[N-]6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C.[Mg+2]	NA	303.5331726
Glucuronosyletoposide|C11245	762.2012543	-1	[M-H]-	URCVASXWNJQAEH-HDWVWLDDSA-M	C35H39O19	C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O)O)O)OC)O)O	Podophyllotoxins	242.8901008
Glucuronosyletoposide|C11245	784.1832543	-1	[M+Na-2H]-	URCVASXWNJQAEH-HDWVWLDDSA-M	C35H39O19	C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O)O)O)OC)O)O	Podophyllotoxins	246.4452169
Glucuronosyletoposide|C11245	808.2067543	-1	[M+HCOO]-	URCVASXWNJQAEH-HDWVWLDDSA-M	C35H39O19	C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O)O)O)OC)O)O	Podophyllotoxins	250.4404635
6alpha-Glucuronosylhyodeoxycholate|C11246	566.3096231	-1	[M-H]-	MAXKTGFGXCXJFY-HHUAQUJWSA-M	C30H47O10	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C	Steroid glucuronide conjugates	221.9206745
6alpha-Glucuronosylhyodeoxycholate|C11246	588.2916231	-1	[M+Na-2H]-	MAXKTGFGXCXJFY-HHUAQUJWSA-M	C30H47O10	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C	Steroid glucuronide conjugates	224.6666737
6alpha-Glucuronosylhyodeoxycholate|C11246	612.3151231	-1	[M+HCOO]-	MAXKTGFGXCXJFY-HHUAQUJWSA-M	C30H47O10	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C	Steroid glucuronide conjugates	227.8256485
DU-6859|C11248	408.0931757	-1	[M-H]-	PNUZDKCDAWUEGK-RDWQBYKPSA-N	C19H18ClF2N3O3	C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5C[C@@H]5F)F	Quinoline carboxylic acids	189.0474095
DU-6859|C11248	430.0751757	-1	[M+Na-2H]-	PNUZDKCDAWUEGK-RDWQBYKPSA-N	C19H18ClF2N3O3	C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5C[C@@H]5F)F	Quinoline carboxylic acids	188.7401166
DU-6859|C11248	454.0986757	-1	[M+HCOO]-	PNUZDKCDAWUEGK-RDWQBYKPSA-N	C19H18ClF2N3O3	C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5C[C@@H]5F)F	Quinoline carboxylic acids	188.5473853
Cyclohexane|C11249	83.08660048	-1	[M-H]-	XDTMQSROBMDMFD-UHFFFAOYSA-N	C6H12	C1CCCCC1	Cycloalkanes	120.7018812
Cyclohexane|C11249	105.0686005	-1	[M+Na-2H]-	XDTMQSROBMDMFD-UHFFFAOYSA-N	C6H12	C1CCCCC1	Cycloalkanes	124.4906228
Cyclohexane|C11249	129.0921005	-1	[M+HCOO]-	XDTMQSROBMDMFD-UHFFFAOYSA-N	C6H12	C1CCCCC1	Cycloalkanes	128.6731053
Demecolcine|C11250	370.1659731	-1	[M-H]-	NNJPGOLRFBJNIW-UHFFFAOYSA-N	C21H25NO5	CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	194.2703874
Demecolcine|C11250	392.1479731	-1	[M+Na-2H]-	NNJPGOLRFBJNIW-UHFFFAOYSA-N	C21H25NO5	CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	194.5545667
Demecolcine|C11250	416.1714731	-1	[M+HCOO]-	NNJPGOLRFBJNIW-UHFFFAOYSA-N	C21H25NO5	CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	195.0090696
Cholesteryl palmitate|C11251	623.5772323	-1	[M-H]-	BBJQPKLGPMQWBU-JADYGXMDSA-N	C43H76O2	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C	Cholesteryl esters	210.4616345
Cholesteryl palmitate|C11251	645.5592323	-1	[M+Na-2H]-	BBJQPKLGPMQWBU-JADYGXMDSA-N	C43H76O2	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C	Cholesteryl esters	216.3197725
Cholesteryl palmitate|C11251	669.5827323	-1	[M+HCOO]-	BBJQPKLGPMQWBU-JADYGXMDSA-N	C43H76O2	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C	Cholesteryl esters	222.8425519
Chloroneb|C11252	204.9828349	-1	[M-H]-	PFIADAMVCJPXSF-UHFFFAOYSA-N	C8H8Cl2O2	COC1=CC(=C(C=C1Cl)OC)Cl	Dimethoxybenzenes	135.4728569
Chloroneb|C11252	226.9648349	-1	[M+Na-2H]-	PFIADAMVCJPXSF-UHFFFAOYSA-N	C8H8Cl2O2	COC1=CC(=C(C=C1Cl)OC)Cl	Dimethoxybenzenes	136.5696614
Chloroneb|C11252	250.9883349	-1	[M+HCOO]-	PFIADAMVCJPXSF-UHFFFAOYSA-N	C8H8Cl2O2	COC1=CC(=C(C=C1Cl)OC)Cl	Dimethoxybenzenes	137.8430781
Cefsulodin|C11253	531.0649558	-1	[M-H]-	SYLKGLMBLAAGSC-QLVMHMETSA-N	C22H20N4O8S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N	Cephalosporins	200.3369466
Cefsulodin|C11253	553.0469558	-1	[M+Na-2H]-	SYLKGLMBLAAGSC-QLVMHMETSA-N	C22H20N4O8S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N	Cephalosporins	200.9582537
Cefsulodin|C11253	577.0704558	-1	[M+HCOO]-	SYLKGLMBLAAGSC-QLVMHMETSA-N	C22H20N4O8S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N	Cephalosporins	201.7871409
Carmine|C11254	491.0830909	-1	[M-H]-	DGQLVPJVXFOQEV-NGOCYOHBSA-N	C22H20O13	CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthracenecarboxylic acids	211.1762873
Carmine|C11254	513.0650909	-1	[M+Na-2H]-	DGQLVPJVXFOQEV-NGOCYOHBSA-N	C22H20O13	CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthracenecarboxylic acids	212.02267
Carmine|C11254	537.0885909	-1	[M+HCOO]-	DGQLVPJVXFOQEV-NGOCYOHBSA-N	C22H20O13	CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthracenecarboxylic acids	213.1093985
Carboxin|C11255	234.0593998	-1	[M-H]-	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	C12H13NO2S	CC1=C(SCCO1)C(=O)NC2=CC=CC=C2	Anilides	153.5065383
Carboxin|C11255	256.0413998	-1	[M+Na-2H]-	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	C12H13NO2S	CC1=C(SCCO1)C(=O)NC2=CC=CC=C2	Anilides	153.6826729
Carboxin|C11255	280.0648998	-1	[M+HCOO]-	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	C12H13NO2S	CC1=C(SCCO1)C(=O)NC2=CC=CC=C2	Anilides	153.9714454
Calpeptin|C11256	361.2132577	-1	[M-H]-	PGGUOGKHUUUWAF-ROUUACIJSA-N	C20H30N2O4	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1	Benzene and substituted derivatives	186.0285638
Calpeptin|C11256	383.1952577	-1	[M+Na-2H]-	PGGUOGKHUUUWAF-ROUUACIJSA-N	C20H30N2O4	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1	Benzene and substituted derivatives	186.9964057
Calpeptin|C11256	407.2187577	-1	[M+HCOO]-	PGGUOGKHUUUWAF-ROUUACIJSA-N	C20H30N2O4	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1	Benzene and substituted derivatives	188.1956534
Calcein AM|C11257	993.2418361	-1	[M-H]-	BQRGNLJZBFXNCZ-UHFFFAOYSA-N	C46H46N2O23	CC(=O)OCOC(=O)CN(CC1=C(C=C2C(=C1)C3(C4=CC=CC=C4C(=O)O3)C5=CC(=C(C=C5O2)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC(=O)C)CC(=O)OCOC(=O)C	Xanthenes	287.0571846
Calcein AM|C11257	1015.223836	-1	[M+Na-2H]-	BQRGNLJZBFXNCZ-UHFFFAOYSA-N	C46H46N2O23	CC(=O)OCOC(=O)CN(CC1=C(C=C2C(=C1)C3(C4=CC=CC=C4C(=O)O3)C5=CC(=C(C=C5O2)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC(=O)C)CC(=O)OCOC(=O)C	Xanthenes	292.2296501
Calcein AM|C11257	1039.247336	-1	[M+HCOO]-	BQRGNLJZBFXNCZ-UHFFFAOYSA-N	C46H46N2O23	CC(=O)OCOC(=O)CN(CC1=C(C=C2C(=C1)C3(C4=CC=CC=C4C(=O)O3)C5=CC(=C(C=C5O2)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC(=O)C)CC(=O)OCOC(=O)C	Xanthenes	297.8940963
Bitertanol|C11258	336.1717272	-1	[M-H]-	VGPIBGGRCVEHQZ-UHFFFAOYSA-N	C20H23N3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O	Biphenyls and derivatives	187.27802
Bitertanol|C11258	358.1537272	-1	[M+Na-2H]-	VGPIBGGRCVEHQZ-UHFFFAOYSA-N	C20H23N3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O	Biphenyls and derivatives	186.8853185
Bitertanol|C11258	382.1772272	-1	[M+HCOO]-	VGPIBGGRCVEHQZ-UHFFFAOYSA-N	C20H23N3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O	Biphenyls and derivatives	186.5973589
Bicozamycin|C11259	301.1041011	-1	[M-H]-	WOUDXEYYJPOSNE-VKZDFBPFSA-N	C12H18N2O7	C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O	Tertiary alcohols	167.4363544
Bicozamycin|C11259	323.0861011	-1	[M+Na-2H]-	WOUDXEYYJPOSNE-VKZDFBPFSA-N	C12H18N2O7	C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O	Tertiary alcohols	167.2899799
Bicozamycin|C11259	347.1096011	-1	[M+HCOO]-	WOUDXEYYJPOSNE-VKZDFBPFSA-N	C12H18N2O7	C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O	Tertiary alcohols	167.246201
2-Amino-2-methyl-1,3-propandiol|C11260	104.0716787	-1	[M-H]-	UXFQFBNBSPQBJW-UHFFFAOYSA-N	C4H11NO2	CC(CO)(CO)N	1,2-aminoalcohols	124.1067731
2-Amino-2-methyl-1,3-propandiol|C11260	126.0536787	-1	[M+Na-2H]-	UXFQFBNBSPQBJW-UHFFFAOYSA-N	C4H11NO2	CC(CO)(CO)N	1,2-aminoalcohols	128.0985537
2-Amino-2-methyl-1,3-propandiol|C11260	150.0771787	-1	[M+HCOO]-	UXFQFBNBSPQBJW-UHFFFAOYSA-N	C4H11NO2	CC(CO)(CO)N	1,2-aminoalcohols	132.501644
Amitrole|C11261	83.03629616	-1	[M-H]-	KLSJWNVTNUYHDU-UHFFFAOYSA-N	C2H4N4	C1=NNC(=N1)N	Triazoles	114.6340059
Amitrole|C11261	105.0182962	-1	[M+Na-2H]-	KLSJWNVTNUYHDU-UHFFFAOYSA-N	C2H4N4	C1=NNC(=N1)N	Triazoles	118.5651453
Amitrole|C11261	129.0417962	-1	[M+HCOO]-	KLSJWNVTNUYHDU-UHFFFAOYSA-N	C2H4N4	C1=NNC(=N1)N	Triazoles	122.8877019
5-Azacytidine|C11262	243.0734696	-1	[M-H]-	NMUSYJAQQFHJEW-KVTDHHQDSA-N	C8H12N4O5	C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N	Glycosylamines	151.6644981
5-Azacytidine|C11262	265.0554696	-1	[M+Na-2H]-	NMUSYJAQQFHJEW-KVTDHHQDSA-N	C8H12N4O5	C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N	Glycosylamines	151.5271952
5-Azacytidine|C11262	289.0789696	-1	[M+HCOO]-	NMUSYJAQQFHJEW-KVTDHHQDSA-N	C8H12N4O5	C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N	Glycosylamines	151.4756508
6-Benzylaminopurine|C11263	224.0941454	-1	[M-H]-	NWBJYWHLCVSVIJ-UHFFFAOYSA-N	C12H11N5	C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	154.1145093
6-Benzylaminopurine|C11263	246.0761454	-1	[M+Na-2H]-	NWBJYWHLCVSVIJ-UHFFFAOYSA-N	C12H11N5	C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	153.7108495
6-Benzylaminopurine|C11263	270.0996454	-1	[M+HCOO]-	NWBJYWHLCVSVIJ-UHFFFAOYSA-N	C12H11N5	C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	153.3681241
7-Hydroxyflavone|C11264	237.0556943	-1	[M-H]-	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O	Flavones	153.7149594
7-Hydroxyflavone|C11264	259.0376943	-1	[M+Na-2H]-	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O	Flavones	152.8960281
7-Hydroxyflavone|C11264	283.0611943	-1	[M+HCOO]-	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O	Flavones	152.1168266
8-Azaadenosine|C11265	267.084703	-1	[M-H]-	OAUKGFJQZRGECT-UUOKFMHZSA-N	C9H12N6O4	C1=NC2=C(C(=N1)N)N=NN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Glycosylamines	158.4082505
8-Azaadenosine|C11265	289.066703	-1	[M+Na-2H]-	OAUKGFJQZRGECT-UUOKFMHZSA-N	C9H12N6O4	C1=NC2=C(C(=N1)N)N=NN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Glycosylamines	157.8988841
8-Azaadenosine|C11265	313.090203	-1	[M+HCOO]-	OAUKGFJQZRGECT-UUOKFMHZSA-N	C9H12N6O4	C1=NC2=C(C(=N1)N)N=NN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	Glycosylamines	157.4488754
8-Bromoadenosine|C11266	343.9999661	-1	[M-H]-	VJUPMOPLUQHMLE-UUOKFMHZSA-N	C10H12BrN5O4	C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br	Purine nucleosides	164.7776599
8-Bromoadenosine|C11266	365.9819661	-1	[M+Na-2H]-	VJUPMOPLUQHMLE-UUOKFMHZSA-N	C10H12BrN5O4	C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br	Purine nucleosides	164.7132759
8-Bromoadenosine|C11266	390.0054661	-1	[M+HCOO]-	VJUPMOPLUQHMLE-UUOKFMHZSA-N	C10H12BrN5O4	C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br	Purine nucleosides	164.7587223
Biapenem|C11268	349.0975762	-1	[M-H]-	MRMBZHPJVKCOMA-YJFSRANCSA-N	C15H18N4O4S	C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])[C@@H](C)O	Thienamycins	180.5942249
Biapenem|C11268	371.0795762	-1	[M+Na-2H]-	MRMBZHPJVKCOMA-YJFSRANCSA-N	C15H18N4O4S	C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])[C@@H](C)O	Thienamycins	179.9135237
Biapenem|C11268	395.1030762	-1	[M+HCOO]-	MRMBZHPJVKCOMA-YJFSRANCSA-N	C15H18N4O4S	C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])[C@@H](C)O	Thienamycins	179.3081893
Virginiamycin S1|C11269	822.3467912	-1	[M-H]-	FEPMHVLSLDOMQC-UHFFFAOYSA-N	C43H49N7O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C	Cyclic depsipeptides	238.5016454
Virginiamycin S1|C11269	844.3287912	-1	[M+Na-2H]-	FEPMHVLSLDOMQC-UHFFFAOYSA-N	C43H49N7O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C	Cyclic depsipeptides	242.8319073
Virginiamycin S1|C11269	868.3522912	-1	[M+HCOO]-	FEPMHVLSLDOMQC-UHFFFAOYSA-N	C43H49N7O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C	Cyclic depsipeptides	247.6439526
n-Hexane|C11271	85.10225056	-1	[M-H]-	VLKZOEOYAKHREP-UHFFFAOYSA-N	C6H14	CCCCCC	Alkanes	134.4166672
n-Hexane|C11271	107.0842506	-1	[M+Na-2H]-	VLKZOEOYAKHREP-UHFFFAOYSA-N	C6H14	CCCCCC	Alkanes	139.0253506
n-Hexane|C11271	131.1077506	-1	[M+HCOO]-	VLKZOEOYAKHREP-UHFFFAOYSA-N	C6H14	CCCCCC	Alkanes	144.1083404
Fluorobenzene|C11272	95.03022842	-1	[M-H]-	PYLWMHQQBFSUBP-UHFFFAOYSA-N	C6H5F	C1=CC=C(C=C1)F	Fluorobenzenes	113.3968804
Fluorobenzene|C11272	117.0122284	-1	[M+Na-2H]-	PYLWMHQQBFSUBP-UHFFFAOYSA-N	C6H5F	C1=CC=C(C=C1)F	Fluorobenzenes	116.3776425
Fluorobenzene|C11272	141.0357284	-1	[M+HCOO]-	PYLWMHQQBFSUBP-UHFFFAOYSA-N	C6H5F	C1=CC=C(C=C1)F	Fluorobenzenes	119.6768499
Acriflavine|C11273	467.1756227	-1	[M-H]-	PEJLNXHANOHNSU-UHFFFAOYSA-N	C27H25ClN6	C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.[Cl-]	NA	211.1251772
Acriflavine|C11273	489.1576227	-1	[M+Na-2H]-	PEJLNXHANOHNSU-UHFFFAOYSA-N	C27H25ClN6	C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.[Cl-]	NA	211.7367274
Acriflavine|C11273	513.1811227	-1	[M+HCOO]-	PEJLNXHANOHNSU-UHFFFAOYSA-N	C27H25ClN6	C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.[Cl-]	NA	212.5552633
Tetrachlorosalicylanilide|C11274	347.9157892	-1	[M-H]-	BDOBMVIEWHZYDL-UHFFFAOYSA-N	C13H7Cl4NO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)O	P-chlorophenols	154.7973019
Tetrachlorosalicylanilide|C11274	369.8977892	-1	[M+Na-2H]-	BDOBMVIEWHZYDL-UHFFFAOYSA-N	C13H7Cl4NO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)O	P-chlorophenols	154.0463723
Tetrachlorosalicylanilide|C11274	393.9212892	-1	[M+HCOO]-	BDOBMVIEWHZYDL-UHFFFAOYSA-N	C13H7Cl4NO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)O	P-chlorophenols	153.3438008
Cetyltrimethylammonium bromide|C11275	362.2427628	-1	[M-H]-	LZZYPRNAOMGNLH-UHFFFAOYSA-M	C19H42BrN	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	196.3772915
Cetyltrimethylammonium bromide|C11275	384.2247628	-1	[M+Na-2H]-	LZZYPRNAOMGNLH-UHFFFAOYSA-M	C19H42BrN	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	198.789747
Cetyltrimethylammonium bromide|C11275	408.2482628	-1	[M+HCOO]-	LZZYPRNAOMGNLH-UHFFFAOYSA-M	C19H42BrN	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	201.5370025
Nimustine hydrochloride|C11276	307.0482292	-1	[M-H]-	KPMKNHGAPDCYLP-UHFFFAOYSA-N	C9H14Cl2N6O2	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl	Hydropyrimidines	164.3365383
Nimustine hydrochloride|C11276	329.0302292	-1	[M+Na-2H]-	KPMKNHGAPDCYLP-UHFFFAOYSA-N	C9H14Cl2N6O2	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl	Hydropyrimidines	165.153477
Nimustine hydrochloride|C11276	353.0537292	-1	[M+HCOO]-	KPMKNHGAPDCYLP-UHFFFAOYSA-N	C9H14Cl2N6O2	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl	Hydropyrimidines	166.1509429
Adefovir|C11277	272.0553906	-1	[M-H]-	SUPKOOSCJHTBAH-UHFFFAOYSA-N	C8H12N5O4P	C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O	6-aminopurines	155.8575958
Adefovir|C11277	294.0373906	-1	[M+Na-2H]-	SUPKOOSCJHTBAH-UHFFFAOYSA-N	C8H12N5O4P	C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O	6-aminopurines	155.8473948
Adefovir|C11277	318.0608906	-1	[M+HCOO]-	SUPKOOSCJHTBAH-UHFFFAOYSA-N	C8H12N5O4P	C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O	6-aminopurines	155.9361918
Aflatoxin B1exo-8,9-epoxide-GSH|C11278	634.1348092	-1	[M-H]-	LYDBAPNRLUDIAS-NCQSKUNESA-N	C27H29N3O13S	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5[C@H]([C@@H](OC5OC4=C1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	Oligopeptides	224.1029269
Aflatoxin B1exo-8,9-epoxide-GSH|C11278	656.1168092	-1	[M+Na-2H]-	LYDBAPNRLUDIAS-NCQSKUNESA-N	C27H29N3O13S	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5[C@H]([C@@H](OC5OC4=C1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	Oligopeptides	226.3038843
Aflatoxin B1exo-8,9-epoxide-GSH|C11278	680.1403092	-1	[M+HCOO]-	LYDBAPNRLUDIAS-NCQSKUNESA-N	C27H29N3O13S	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5[C@H]([C@@H](OC5OC4=C1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	Oligopeptides	228.8515199
Myristyltrimethylaminium bromide|C11279	334.2114626	-1	[M-H]-	CXRFDZFCGOPDTD-UHFFFAOYSA-M	C17H38BrN	CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	189.0057858
Myristyltrimethylaminium bromide|C11279	356.1934626	-1	[M+Na-2H]-	CXRFDZFCGOPDTD-UHFFFAOYSA-M	C17H38BrN	CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	191.2452013
Myristyltrimethylaminium bromide|C11279	380.2169626	-1	[M+HCOO]-	CXRFDZFCGOPDTD-UHFFFAOYSA-M	C17H38BrN	CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	193.7970117
Dolastatin 10|C11280	783.4848054	-1	[M-H]-	OFDNQWIFNXBECV-UHFFFAOYSA-N	C42H68N6O6S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	Hybrid peptides	234.8148445
Dolastatin 10|C11280	805.4668054	-1	[M+Na-2H]-	OFDNQWIFNXBECV-UHFFFAOYSA-N	C42H68N6O6S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	Hybrid peptides	240.389479
Dolastatin 10|C11280	829.4903054	-1	[M+HCOO]-	OFDNQWIFNXBECV-UHFFFAOYSA-N	C42H68N6O6S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	Hybrid peptides	246.5506875
Anisomycin|C11281	264.1241082	-1	[M-H]-	YKJYKKNCCRKFSL-RDBSUJKOSA-N	C14H19NO4	CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O	Anisoles	165.6721175
Anisomycin|C11281	286.1061082	-1	[M+Na-2H]-	YKJYKKNCCRKFSL-RDBSUJKOSA-N	C14H19NO4	CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O	Anisoles	165.8829127
Anisomycin|C11281	310.1296082	-1	[M+HCOO]-	YKJYKKNCCRKFSL-RDBSUJKOSA-N	C14H19NO4	CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O	Anisoles	166.2364321
Azidopine|C11282	556.1813038	-1	[M-H]-	SWMHKFTXBOJETC-UHFFFAOYSA-N	C27H26F3N5O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCCNC(=O)C3=CC=C(C=C3)N=[N+]=[N-])C)C	Trifluoromethylbenzenes	219.3732439
Azidopine|C11282	578.1633038	-1	[M+Na-2H]-	SWMHKFTXBOJETC-UHFFFAOYSA-N	C27H26F3N5O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCCNC(=O)C3=CC=C(C=C3)N=[N+]=[N-])C)C	Trifluoromethylbenzenes	221.0698031
Azidopine|C11282	602.1868038	-1	[M+HCOO]-	SWMHKFTXBOJETC-UHFFFAOYSA-N	C27H26F3N5O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCCNC(=O)C3=CC=C(C=C3)N=[N+]=[N-])C)C	Trifluoromethylbenzenes	223.0733234
2,4-Dinitrophenylhydrazine|C11283	197.0316047	-1	[M-H]-	HORQAOAYAYGIBM-UHFFFAOYSA-N	C6H6N4O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN	Nitrobenzenes	135.1880908
2,4-Dinitrophenylhydrazine|C11283	219.0136047	-1	[M+Na-2H]-	HORQAOAYAYGIBM-UHFFFAOYSA-N	C6H6N4O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN	Nitrobenzenes	135.5801552
2,4-Dinitrophenylhydrazine|C11283	243.0371047	-1	[M+HCOO]-	HORQAOAYAYGIBM-UHFFFAOYSA-N	C6H6N4O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN	Nitrobenzenes	136.084099
Indolebutyric acid|C11284	202.0873288	-1	[M-H]-	JTEDVYBZBROSJT-UHFFFAOYSA-N	C12H13NO2	C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O	3-alkylindoles	148.8402115
Indolebutyric acid|C11284	224.0693288	-1	[M+Na-2H]-	JTEDVYBZBROSJT-UHFFFAOYSA-N	C12H13NO2	C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O	3-alkylindoles	148.9954158
Indolebutyric acid|C11284	248.0928288	-1	[M+HCOO]-	JTEDVYBZBROSJT-UHFFFAOYSA-N	C12H13NO2	C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O	3-alkylindoles	149.2669017
Tridemorph|C11285	296.2958652	-1	[M-H]-	YTOPFCCWCSOHFV-UHFFFAOYSA-N	C19H39NO	CCCCCCCCCCCCCN1CC(OC(C1)C)C	Morpholines	184.3777994
Tridemorph|C11285	318.2778652	-1	[M+Na-2H]-	YTOPFCCWCSOHFV-UHFFFAOYSA-N	C19H39NO	CCCCCCCCCCCCCN1CC(OC(C1)C)C	Morpholines	185.6856175
Tridemorph|C11285	342.3013652	-1	[M+HCOO]-	YTOPFCCWCSOHFV-UHFFFAOYSA-N	C19H39NO	CCCCCCCCCCCCCN1CC(OC(C1)C)C	Morpholines	187.2695057
16alpha,17beta-Estriol 3-(beta-D-glucuronide)|C11288	463.1973329	-1	[M-H]-	UZKIAJMSMKLBQE-JRSYHJKYSA-N	C24H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	202.028859
16alpha,17beta-Estriol 3-(beta-D-glucuronide)|C11288	485.1793329	-1	[M+Na-2H]-	UZKIAJMSMKLBQE-JRSYHJKYSA-N	C24H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	202.9804181
16alpha,17beta-Estriol 3-(beta-D-glucuronide)|C11288	509.2028329	-1	[M+HCOO]-	UZKIAJMSMKLBQE-JRSYHJKYSA-N	C24H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Steroid glucuronide conjugates	204.1779889
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)|C11289	527.1592331	-1	[M-H]-	VRMSCBRLZUCJBX-QXYWQCSFSA-N	C24H32O11S	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=O)(=O)O	Steroidal glycosides	208.3069793
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)|C11289	549.1412331	-1	[M+Na-2H]-	VRMSCBRLZUCJBX-QXYWQCSFSA-N	C24H32O11S	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=O)(=O)O	Steroidal glycosides	209.7774514
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)|C11289	573.1647331	-1	[M+HCOO]-	VRMSCBRLZUCJBX-QXYWQCSFSA-N	C24H32O11S	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=O)(=O)O	Steroidal glycosides	211.5399706
3-Chlorosalicylanilide|C11290	246.0327063	-1	[M-H]-	GOCQZGNVXYJCIZ-UHFFFAOYSA-N	C13H10ClNO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)Cl)O	Benzanilides	152.382143
3-Chlorosalicylanilide|C11290	268.0147063	-1	[M+Na-2H]-	GOCQZGNVXYJCIZ-UHFFFAOYSA-N	C13H10ClNO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)Cl)O	Benzanilides	152.0950372
3-Chlorosalicylanilide|C11290	292.0382063	-1	[M+HCOO]-	GOCQZGNVXYJCIZ-UHFFFAOYSA-N	C13H10ClNO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)Cl)O	Benzanilides	151.88025
N-Acetylleucyl-leucyl-methioninal|C11292	400.2275279	-1	[M-H]-	RJWLAIMXRBDUMH-ULQDDVLXSA-N	C19H35N3O4S	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C=O)NC(=O)C	Dipeptides	189.8176465
N-Acetylleucyl-leucyl-methioninal|C11292	422.2095279	-1	[M+Na-2H]-	RJWLAIMXRBDUMH-ULQDDVLXSA-N	C19H35N3O4S	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C=O)NC(=O)C	Dipeptides	191.3609835
N-Acetylleucyl-leucyl-methioninal|C11292	446.2330279	-1	[M+HCOO]-	RJWLAIMXRBDUMH-ULQDDVLXSA-N	C19H35N3O4S	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C=O)NC(=O)C	Dipeptides	193.1878655
Etaconazole|C11293	326.0468322	-1	[M-H]-	DWRKFAJEBUWTQM-UHFFFAOYSA-N	C14H15Cl2N3O2	CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	171.8293947
Etaconazole|C11293	348.0288322	-1	[M+Na-2H]-	DWRKFAJEBUWTQM-UHFFFAOYSA-N	C14H15Cl2N3O2	CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	171.652064
Etaconazole|C11293	372.0523322	-1	[M+HCOO]-	DWRKFAJEBUWTQM-UHFFFAOYSA-N	C14H15Cl2N3O2	CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	171.5798736
N-Acetyl-leu-leu-leu-leu-tyr-amide|C11295	673.4293987	-1	[M-H]-	UDNYENJTSAIONB-UHFFFAOYSA-N	C35H58N6O7	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	236.4526376
N-Acetyl-leu-leu-leu-leu-tyr-amide|C11295	695.4113987	-1	[M+Na-2H]-	UDNYENJTSAIONB-UHFFFAOYSA-N	C35H58N6O7	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	241.1197546
N-Acetyl-leu-leu-leu-leu-tyr-amide|C11295	719.4348987	-1	[M+HCOO]-	UDNYENJTSAIONB-UHFFFAOYSA-N	C35H58N6O7	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	246.333337
N-Acetyl-leu-leu-leu-tyr-amide|C11296	560.3453346	-1	[M-H]-	BYVOPVHMRPAMSI-UHFFFAOYSA-N	C29H47N5O6	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	221.6141697
N-Acetyl-leu-leu-leu-tyr-amide|C11296	582.3273346	-1	[M+Na-2H]-	BYVOPVHMRPAMSI-UHFFFAOYSA-N	C29H47N5O6	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	224.802809
N-Acetyl-leu-leu-leu-tyr-amide|C11296	606.3508346	-1	[M+HCOO]-	BYVOPVHMRPAMSI-UHFFFAOYSA-N	C29H47N5O6	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	228.4301994
N-Acetyl-leu-leu-tyr-amide|C11297	447.2612705	-1	[M-H]-	XKHMCCFBVQTJKS-UHFFFAOYSA-N	C23H36N4O5	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	203.4370622
N-Acetyl-leu-leu-tyr-amide|C11297	469.2432705	-1	[M+Na-2H]-	XKHMCCFBVQTJKS-UHFFFAOYSA-N	C23H36N4O5	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	205.1442954
N-Acetyl-leu-leu-tyr-amide|C11297	493.2667705	-1	[M+HCOO]-	XKHMCCFBVQTJKS-UHFFFAOYSA-N	C23H36N4O5	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	207.1602955
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester|C11298	432.2503715	-1	[M-H]-	CMDJMPUKVKXWBI-UHFFFAOYSA-N	C23H35N3O5	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC=O	Oligopeptides	200.0237218
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester|C11298	454.2323715	-1	[M+Na-2H]-	CMDJMPUKVKXWBI-UHFFFAOYSA-N	C23H35N3O5	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC=O	Oligopeptides	201.5550634
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester|C11298	478.2558715	-1	[M+HCOO]-	CMDJMPUKVKXWBI-UHFFFAOYSA-N	C23H35N3O5	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC=O	Oligopeptides	203.3787257
Virginiamycin M1|C11299	524.2402007	-1	[M-H]-	DAIKHDNSXMZDCU-FQTGFAPKSA-N	C28H35N3O7	C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/C	Macrolide lactams	219.0715245
Virginiamycin M1|C11299	546.2222007	-1	[M+Na-2H]-	DAIKHDNSXMZDCU-FQTGFAPKSA-N	C28H35N3O7	C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/C	Macrolide lactams	221.0339224
Virginiamycin M1|C11299	570.2457007	-1	[M+HCOO]-	DAIKHDNSXMZDCU-FQTGFAPKSA-N	C28H35N3O7	C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/C	Macrolide lactams	223.3328628
Soraphen A|C11300	519.2963187	-1	[M-H]-	WPMGNXPRKGXGBO-RWVBJGEBSA-N	C29H44O8	C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)[C@H](C2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC	Macrolides and analogues	234.9562389
Soraphen A|C11300	541.2783187	-1	[M+Na-2H]-	WPMGNXPRKGXGBO-RWVBJGEBSA-N	C29H44O8	C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)[C@H](C2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC	Macrolides and analogues	238.0557031
Soraphen A|C11300	565.3018187	-1	[M+HCOO]-	WPMGNXPRKGXGBO-RWVBJGEBSA-N	C29H44O8	C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)[C@H](C2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC	Macrolides and analogues	241.6078647
Sulfoglycolithocholate|C11301	511.260899	-1	[M-H]-	FHXBAFXQVZOILS-OETIFKLTSA-M	C26H42NO7S	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C	Glycinated bile acids and derivatives	212.2194655
Sulfoglycolithocholate|C11301	533.242899	-1	[M+Na-2H]-	FHXBAFXQVZOILS-OETIFKLTSA-M	C26H42NO7S	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C	Glycinated bile acids and derivatives	214.6594494
Sulfoglycolithocholate|C11301	557.266399	-1	[M+HCOO]-	FHXBAFXQVZOILS-OETIFKLTSA-M	C26H42NO7S	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C	Glycinated bile acids and derivatives	217.4880065
S-Octyl GSH|C11302	418.201707	-1	[M-H]-	MJWCZWAVSJZQNL-KBPBESRZSA-N	C18H33N3O6S	CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	196.6622678
S-Octyl GSH|C11302	440.183707	-1	[M+Na-2H]-	MJWCZWAVSJZQNL-KBPBESRZSA-N	C18H33N3O6S	CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	197.653598
S-Octyl GSH|C11302	464.207207	-1	[M+HCOO]-	MJWCZWAVSJZQNL-KBPBESRZSA-N	C18H33N3O6S	CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	198.8898606
S-Decyl GSH|C11303	446.2330072	-1	[M-H]-	XAAOGZMKEJNHLW-HOTGVXAUSA-N	C20H37N3O6S	CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	204.4387816
S-Decyl GSH|C11303	468.2150072	-1	[M+Na-2H]-	XAAOGZMKEJNHLW-HOTGVXAUSA-N	C20H37N3O6S	CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	205.7706497
S-Decyl GSH|C11303	492.2385072	-1	[M+HCOO]-	XAAOGZMKEJNHLW-HOTGVXAUSA-N	C20H37N3O6S	CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	207.3873929
S-(PGA1)-glutathione|C11304	642.3065662	-1	[M-H]-	HXBAELAEMDXAJM-OTMUHFDOSA-N	C30H49N3O10S	CCCCC[C@@H](/C=C/[C@H]1C(CC(=O)C1CCCCCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	244.9841369
S-(PGA1)-glutathione|C11304	664.2885662	-1	[M+Na-2H]-	HXBAELAEMDXAJM-OTMUHFDOSA-N	C30H49N3O10S	CCCCC[C@@H](/C=C/[C@H]1C(CC(=O)C1CCCCCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	248.6494203
S-(PGA1)-glutathione|C11304	688.3120662	-1	[M+HCOO]-	HXBAELAEMDXAJM-OTMUHFDOSA-N	C30H49N3O10S	CCCCC[C@@H](/C=C/[C@H]1C(CC(=O)C1CCCCCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	252.806397
Triphenyltetrazolium chloride|C11305	333.0912243	-1	[M-H]-	PKDBCJSWQUOKDO-UHFFFAOYSA-M	C19H15ClN4	C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]	Phenyltetrazoles and derivatives	177.3458103
Triphenyltetrazolium chloride|C11305	355.0732243	-1	[M+Na-2H]-	PKDBCJSWQUOKDO-UHFFFAOYSA-M	C19H15ClN4	C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]	Phenyltetrazoles and derivatives	176.9308991
Triphenyltetrazolium chloride|C11305	379.0967243	-1	[M+HCOO]-	PKDBCJSWQUOKDO-UHFFFAOYSA-M	C19H15ClN4	C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]	Phenyltetrazoles and derivatives	176.6027573
Acetylleucyl-leucyl-norleucinal|C11306	382.271107	-1	[M-H]-	FMYKJLXRRQTBOR-BZSNNMDCSA-N	C20H37N3O4	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C	Dipeptides	192.9318486
Acetylleucyl-leucyl-norleucinal|C11306	404.253107	-1	[M+Na-2H]-	FMYKJLXRRQTBOR-BZSNNMDCSA-N	C20H37N3O4	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C	Dipeptides	194.430067
Acetylleucyl-leucyl-norleucinal|C11306	428.276607	-1	[M+HCOO]-	FMYKJLXRRQTBOR-BZSNNMDCSA-N	C20H37N3O4	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C	Dipeptides	196.2109547
Cetylpyridinium chloride|C11307	356.2725429	-1	[M-H]-	NFCRBQADEGXVDL-UHFFFAOYSA-M	C21H40ClNO	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]	Pyridinium derivatives	193.1131557
Cetylpyridinium chloride|C11307	378.2545429	-1	[M+Na-2H]-	NFCRBQADEGXVDL-UHFFFAOYSA-M	C21H40ClNO	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]	Pyridinium derivatives	195.3589718
Cetylpyridinium chloride|C11307	402.2780429	-1	[M+HCOO]-	NFCRBQADEGXVDL-UHFFFAOYSA-M	C21H40ClNO	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]	Pyridinium derivatives	197.9780692
Chymostatin|C11308	606.3045324	-1	[M-H]-	MRXDGVXSWIXTQL-HYHFHBMOSA-N	C31H41N7O6	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](C2CCN=C(N2)N)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O	Dipeptides	222.7081997
Chymostatin|C11308	628.2865324	-1	[M+Na-2H]-	MRXDGVXSWIXTQL-HYHFHBMOSA-N	C31H41N7O6	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](C2CCN=C(N2)N)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O	Dipeptides	225.6116897
Chymostatin|C11308	652.3100324	-1	[M+HCOO]-	MRXDGVXSWIXTQL-HYHFHBMOSA-N	C31H41N7O6	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](C2CCN=C(N2)N)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O	Dipeptides	228.9234409
Calcimycin|C11309	522.2609362	-1	[M-H]-	HIYAVKIYRIFSCZ-CVXKHCKVSA-N	C29H37N3O6	C[C@H]1CCC2([C@@H](C[C@H]([C@H](O2)C(C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC	Benzoxazoles	227.2965201
Calcimycin|C11309	544.2429362	-1	[M+Na-2H]-	HIYAVKIYRIFSCZ-CVXKHCKVSA-N	C29H37N3O6	C[C@H]1CCC2([C@@H](C[C@H]([C@H](O2)C(C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC	Benzoxazoles	229.6953514
Calcimycin|C11309	568.2664362	-1	[M+HCOO]-	HIYAVKIYRIFSCZ-CVXKHCKVSA-N	C29H37N3O6	C[C@H]1CCC2([C@@H](C[C@H]([C@H](O2)C(C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC	Benzoxazoles	232.4825414
1-Methyl-4-phenylpyridinium|C11310	169.0896745	-1	[M-H]-	FMGYKKMPNATWHP-UHFFFAOYSA-N	C12H12N	C[N+]1=CC=C(C=C1)C2=CC=CC=C2	Phenylpyridines	143.7727091
1-Methyl-4-phenylpyridinium|C11310	191.0716745	-1	[M+Na-2H]-	FMGYKKMPNATWHP-UHFFFAOYSA-N	C12H12N	C[N+]1=CC=C(C=C1)C2=CC=CC=C2	Phenylpyridines	144.2901567
1-Methyl-4-phenylpyridinium|C11310	215.0951745	-1	[M+HCOO]-	FMGYKKMPNATWHP-UHFFFAOYSA-N	C12H12N	C[N+]1=CC=C(C=C1)C2=CC=CC=C2	Phenylpyridines	144.9436614
Oligomycin A|C11311	789.5158138	-1	[M-H]-	MNULEGDCPYONBU-WMBHJXFZSA-N	C45H74O11	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C	Macrolides and analogues	269.6098859
Oligomycin A|C11311	811.4978138	-1	[M+Na-2H]-	MNULEGDCPYONBU-WMBHJXFZSA-N	C45H74O11	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C	Macrolides and analogues	276.9918125
Oligomycin A|C11311	835.5213138	-1	[M+HCOO]-	MNULEGDCPYONBU-WMBHJXFZSA-N	C45H74O11	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C	Macrolides and analogues	285.1242827
Oligomycin B|C11312	803.4950783	-1	[M-H]-	QPRQJOHKNJIMGN-UXAQBZNTSA-N	C45H72O12	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)C(=O)C[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C	Macrolides and analogues	274.7014989
Oligomycin B|C11312	825.4770783	-1	[M+Na-2H]-	QPRQJOHKNJIMGN-UXAQBZNTSA-N	C45H72O12	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)C(=O)C[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C	Macrolides and analogues	282.0670361
Oligomycin B|C11312	849.5005783	-1	[M+HCOO]-	QPRQJOHKNJIMGN-UXAQBZNTSA-N	C45H72O12	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)C(=O)C[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C	Macrolides and analogues	290.1770304
Oligomycin C|C11313	773.5208992	-1	[M-H]-	CMMLZMMKTYEOKV-JEKNLLRFSA-N	C45H74O10	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@@H]([C@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C	Macrolides and analogues	266.2318345
Oligomycin C|C11313	795.5028992	-1	[M+Na-2H]-	CMMLZMMKTYEOKV-JEKNLLRFSA-N	C45H74O10	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@@H]([C@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C	Macrolides and analogues	273.5470625
Oligomycin C|C11313	819.5263992	-1	[M+HCOO]-	CMMLZMMKTYEOKV-JEKNLLRFSA-N	C45H74O10	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@@H]([C@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C	Macrolides and analogues	281.6122
Oligomycin D|C11314	775.5001637	-1	[M-H]-	LVWVMRBMGDJZLM-WXPRFNGZSA-N	C44H72O11	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H](C[C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C	Macrolides and analogues	271.30026
Oligomycin D|C11314	797.4821637	-1	[M+Na-2H]-	LVWVMRBMGDJZLM-WXPRFNGZSA-N	C44H72O11	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H](C[C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C	Macrolides and analogues	278.5433907
Oligomycin D|C11314	821.5056637	-1	[M+HCOO]-	LVWVMRBMGDJZLM-WXPRFNGZSA-N	C44H72O11	CC[C@H]\1CC[C@@H]2[C@@H]([C@@H](C[C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C	Macrolides and analogues	286.5311624
S-(4-Azidophenacyl)glutathione|C11315	465.1197682	-1	[M-H]-	POHHFIIXXRDDJW-STQMWFEESA-N	C18H22N6O7S	C1=CC(=CC=C1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N=[N+]=[N-]	Peptides	197.203659
S-(4-Azidophenacyl)glutathione|C11315	487.1017682	-1	[M+Na-2H]-	POHHFIIXXRDDJW-STQMWFEESA-N	C18H22N6O7S	C1=CC(=CC=C1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N=[N+]=[N-]	Peptides	197.6205395
S-(4-Azidophenacyl)glutathione|C11315	511.1252682	-1	[M+HCOO]-	POHHFIIXXRDDJW-STQMWFEESA-N	C18H22N6O7S	C1=CC(=CC=C1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N=[N+]=[N-]	Peptides	198.2260651
Tetraphenylarsonium|C11316	382.0707973	-1	[M-H]-	PJMJFVQKDBRMIP-UHFFFAOYSA-N	C24H20As	C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	NA	145.4636681
Tetraphenylarsonium|C11316	404.0527973	-1	[M+Na-2H]-	PJMJFVQKDBRMIP-UHFFFAOYSA-N	C24H20As	C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	NA	143.4958227
Tetraphenylarsonium|C11316	428.0762973	-1	[M+HCOO]-	PJMJFVQKDBRMIP-UHFFFAOYSA-N	C24H20As	C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	NA	141.4917011
DAMGO|C11318	512.2514341	-1	[M-H]-	HPZJMUBDEAMBFI-WTNAPCKOSA-N	C26H35N5O6	C[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N	Oligopeptides	212.312731
DAMGO|C11318	534.2334341	-1	[M+Na-2H]-	HPZJMUBDEAMBFI-WTNAPCKOSA-N	C26H35N5O6	C[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N	Oligopeptides	214.3300025
DAMGO|C11318	558.2569341	-1	[M+HCOO]-	HPZJMUBDEAMBFI-WTNAPCKOSA-N	C26H35N5O6	C[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N	Oligopeptides	216.6851169
3,5-Dinitrosalicylic acid|C11319	226.9945505	-1	[M-H]-	LWFUFLREGJMOIZ-UHFFFAOYSA-N	C7H4N2O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)O)[N+](=O)[O-]	Dinitrophenols	136.9773965
3,5-Dinitrosalicylic acid|C11319	248.9765505	-1	[M+Na-2H]-	LWFUFLREGJMOIZ-UHFFFAOYSA-N	C7H4N2O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)O)[N+](=O)[O-]	Dinitrophenols	136.867407
3,5-Dinitrosalicylic acid|C11319	273.0000505	-1	[M+HCOO]-	LWFUFLREGJMOIZ-UHFFFAOYSA-N	C7H4N2O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)O)[N+](=O)[O-]	Dinitrophenols	136.8307001
D-Ornithine hydrochloride|C11320	167.0592554	-1	[M-H]-	GGTYBZJRPHEQDG-PGMHMLKASA-N	C5H13ClN2O2	C(C[C@H](C(=O)O)N)CN.Cl	D-alpha-amino acids	132.4470754
D-Ornithine hydrochloride|C11320	189.0412554	-1	[M+Na-2H]-	GGTYBZJRPHEQDG-PGMHMLKASA-N	C5H13ClN2O2	C(C[C@H](C(=O)O)N)CN.Cl	D-alpha-amino acids	135.3608578
D-Ornithine hydrochloride|C11320	213.0647554	-1	[M+HCOO]-	GGTYBZJRPHEQDG-PGMHMLKASA-N	C5H13ClN2O2	C(C[C@H](C(=O)O)N)CN.Cl	D-alpha-amino acids	138.60711
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate|C11321	613.3891737	-1	[M-H]-	UMCMPZBLKLEWAF-BCTGSCMUSA-N	C32H58N2O7S	C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	235.5997327
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate|C11321	635.3711737	-1	[M+Na-2H]-	UMCMPZBLKLEWAF-BCTGSCMUSA-N	C32H58N2O7S	C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	238.7671409
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate|C11321	659.3946737	-1	[M+HCOO]-	UMCMPZBLKLEWAF-BCTGSCMUSA-N	C32H58N2O7S	C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	Trihydroxy bile acids, alcohols and derivatives	242.3239823
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole|C11322	320.8772934	-1	[M-H]-	QLKDMIUEWFNEPV-UHFFFAOYSA-N	C8HCl4F3N2	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N=C(N2)C(F)(F)F	Benzimidazoles	134.4113044
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole|C11322	342.8592934	-1	[M+Na-2H]-	QLKDMIUEWFNEPV-UHFFFAOYSA-N	C8HCl4F3N2	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N=C(N2)C(F)(F)F	Benzimidazoles	133.6453622
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole|C11322	366.8827934	-1	[M+HCOO]-	QLKDMIUEWFNEPV-UHFFFAOYSA-N	C8HCl4F3N2	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N=C(N2)C(F)(F)F	Benzimidazoles	132.907988
Chromotropic acid|C11323	318.9587593	-1	[M-H]-	HLVXFWDLRHCZEI-UHFFFAOYSA-N	C10H8O8S2	C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)O)O)S(=O)(=O)O	2-naphthalene sulfonates	156.4787031
Chromotropic acid|C11323	340.9407593	-1	[M+Na-2H]-	HLVXFWDLRHCZEI-UHFFFAOYSA-N	C10H8O8S2	C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)O)O)S(=O)(=O)O	2-naphthalene sulfonates	156.1649141
Chromotropic acid|C11323	364.9642593	-1	[M+HCOO]-	HLVXFWDLRHCZEI-UHFFFAOYSA-N	C10H8O8S2	C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)O)O)S(=O)(=O)O	2-naphthalene sulfonates	155.9330293
6-(3,3-Dimethylallyl)chrysin|C11324	321.1132092	-1	[M-H]-	SIXNWJHCSFYZBN-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)C	6-prenylated flavones	176.8717976
6-(3,3-Dimethylallyl)chrysin|C11324	343.0952092	-1	[M+Na-2H]-	SIXNWJHCSFYZBN-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)C	6-prenylated flavones	176.2243408
6-(3,3-Dimethylallyl)chrysin|C11324	367.1187092	-1	[M+HCOO]-	SIXNWJHCSFYZBN-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)C	6-prenylated flavones	175.6677977
8-(3,3-Dimethylallyl)chrysin|C11325	321.1132092	-1	[M-H]-	WVBTWALEDCJRKA-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O)C	8-prenylated flavones	176.7636126
8-(3,3-Dimethylallyl)chrysin|C11325	343.0952092	-1	[M+Na-2H]-	WVBTWALEDCJRKA-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O)C	8-prenylated flavones	176.0722969
8-(3,3-Dimethylallyl)chrysin|C11325	367.1187092	-1	[M+HCOO]-	WVBTWALEDCJRKA-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O)C	8-prenylated flavones	175.465825
8-Anilino-1-naphthalene sulfonic acid|C11326	298.0543144	-1	[M-H]-	FWEOQOXTVHGIFQ-UHFFFAOYSA-N	C16H13NO3S	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O	1-naphthalene sulfonates	165.0249062
8-Anilino-1-naphthalene sulfonic acid|C11326	320.0363144	-1	[M+Na-2H]-	FWEOQOXTVHGIFQ-UHFFFAOYSA-N	C16H13NO3S	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O	1-naphthalene sulfonates	164.1365714
8-Anilino-1-naphthalene sulfonic acid|C11326	344.0598144	-1	[M+HCOO]-	FWEOQOXTVHGIFQ-UHFFFAOYSA-N	C16H13NO3S	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O	1-naphthalene sulfonates	163.2835062
2-Pyridyl hydroxymethane sulfonic acid|C11327	188.0022788	-1	[M-H]-	ABQCCSJVPWLMPL-UHFFFAOYSA-N	C6H7NO4S	C1=CC=NC(=C1)OCS(=O)(=O)O	Pyridines and derivatives	133.9396651
2-Pyridyl hydroxymethane sulfonic acid|C11327	209.9842788	-1	[M+Na-2H]-	ABQCCSJVPWLMPL-UHFFFAOYSA-N	C6H7NO4S	C1=CC=NC(=C1)OCS(=O)(=O)O	Pyridines and derivatives	135.0088218
2-Pyridyl hydroxymethane sulfonic acid|C11327	234.0077788	-1	[M+HCOO]-	ABQCCSJVPWLMPL-UHFFFAOYSA-N	C6H7NO4S	C1=CC=NC(=C1)OCS(=O)(=O)O	Pyridines and derivatives	136.2501465
Leucyl-leucyl-norleucine|C11328	356.2554569	-1	[M-H]-	YBCFQECBCPDLII-NFOMZHRRSA-N	C18H35N3O4	CCCCC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)N	Oligopeptides	187.261517
Leucyl-leucyl-norleucine|C11328	378.2374569	-1	[M+Na-2H]-	YBCFQECBCPDLII-NFOMZHRRSA-N	C18H35N3O4	CCCCC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)N	Oligopeptides	188.5668022
Leucyl-leucyl-norleucine|C11328	402.2609569	-1	[M+HCOO]-	YBCFQECBCPDLII-NFOMZHRRSA-N	C18H35N3O4	CCCCC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)N	Oligopeptides	190.1332592
N-Acetyl-ala-ala-ala-methylester|C11329	286.1408209	-1	[M-H]-	FKSWBCPVKXRWMC-FXQIFTODSA-N	C12H21N3O5	C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC)NC(=O)C	Oligopeptides	168.9751195
N-Acetyl-ala-ala-ala-methylester|C11329	308.1228209	-1	[M+Na-2H]-	FKSWBCPVKXRWMC-FXQIFTODSA-N	C12H21N3O5	C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC)NC(=O)C	Oligopeptides	169.6873231
N-Acetyl-ala-ala-ala-methylester|C11329	332.1463209	-1	[M+HCOO]-	FKSWBCPVKXRWMC-FXQIFTODSA-N	C12H21N3O5	C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC)NC(=O)C	Oligopeptides	170.5766919
N-Acetyl-leu-leu-tyr|C11330	448.2452861	-1	[M-H]-	UOLJNXIDIXAGKF-UHFFFAOYSA-N	C23H35N3O6	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C	Oligopeptides	203.3977809
N-Acetyl-leu-leu-tyr|C11330	470.2272861	-1	[M+Na-2H]-	UOLJNXIDIXAGKF-UHFFFAOYSA-N	C23H35N3O6	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C	Oligopeptides	205.0407911
N-Acetyl-leu-leu-tyr|C11330	494.2507861	-1	[M+HCOO]-	UOLJNXIDIXAGKF-UHFFFAOYSA-N	C23H35N3O6	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C	Oligopeptides	206.9863718
Leu-leu-tyr|C11331	406.2347214	-1	[M-H]-	UCNNZELZXFXXJQ-BZSNNMDCSA-N	C21H33N3O5	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N	Peptides	195.1555953
Leu-leu-tyr|C11331	428.2167214	-1	[M+Na-2H]-	UCNNZELZXFXXJQ-BZSNNMDCSA-N	C21H33N3O5	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N	Peptides	196.4748485
Leu-leu-tyr|C11331	452.2402214	-1	[M+HCOO]-	UCNNZELZXFXXJQ-BZSNNMDCSA-N	C21H33N3O5	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N	Peptides	198.0649087
Leucyl-leucine|C11332	243.1713928	-1	[M-H]-	LCPYQJIKPJDLLB-UHFFFAOYSA-N	C12H24N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N	Peptides	159.591581
Leucyl-leucine|C11332	265.1533928	-1	[M+Na-2H]-	LCPYQJIKPJDLLB-UHFFFAOYSA-N	C12H24N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N	Peptides	160.7425261
Leucyl-leucine|C11332	289.1768928	-1	[M+HCOO]-	LCPYQJIKPJDLLB-UHFFFAOYSA-N	C12H24N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N	Peptides	162.1063336
N-Acetyl-leucyl-leucine|C11333	285.1819575	-1	[M-H]-	SQGBTKIDTKOYMS-UHFFFAOYSA-N	C14H26N2O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C	Dipeptides	169.3306359
N-Acetyl-leucyl-leucine|C11333	307.1639575	-1	[M+Na-2H]-	SQGBTKIDTKOYMS-UHFFFAOYSA-N	C14H26N2O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C	Dipeptides	170.3141973
N-Acetyl-leucyl-leucine|C11333	331.1874575	-1	[M+HCOO]-	SQGBTKIDTKOYMS-UHFFFAOYSA-N	C14H26N2O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C	Dipeptides	171.5058722
N,N,N-Trimethylmethanaminium chloride|C11335	108.0585272	-1	[M-H]-	OKIZCWYLBDKLSU-UHFFFAOYSA-M	C4H12ClN	C[N+](C)(C)C.[Cl-]	Tetraalkylammonium salts	148.5101024
N,N,N-Trimethylmethanaminium chloride|C11335	130.0405272	-1	[M+Na-2H]-	OKIZCWYLBDKLSU-UHFFFAOYSA-M	C4H12ClN	C[N+](C)(C)C.[Cl-]	Tetraalkylammonium salts	152.9321478
N,N,N-Trimethylmethanaminium chloride|C11335	154.0640272	-1	[M+HCOO]-	OKIZCWYLBDKLSU-UHFFFAOYSA-M	C4H12ClN	C[N+](C)(C)C.[Cl-]	Tetraalkylammonium salts	157.787841
Mersalyl acid|C11336	485.0767554	-1	[M-H]-	GCUOGPZRDRUOAP-UHFFFAOYSA-N	C13H18HgNO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O	NA	191.8918137
Mersalyl acid|C11336	507.0587554	-1	[M+Na-2H]-	GCUOGPZRDRUOAP-UHFFFAOYSA-N	C13H18HgNO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O	NA	193.7100726
Mersalyl acid|C11336	531.0822554	-1	[M+HCOO]-	GCUOGPZRDRUOAP-UHFFFAOYSA-N	C13H18HgNO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O	NA	195.8166004
Antimycin A1|C11339	547.2660812	-1	[M-H]-	UIFFUZWRFRDZJC-UHFFFAOYSA-N	C28H40N2O9	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	N-acyl-alpha amino acids and derivatives	220.5645283
Antimycin A1|C11339	569.2480812	-1	[M+Na-2H]-	UIFFUZWRFRDZJC-UHFFFAOYSA-N	C28H40N2O9	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	N-acyl-alpha amino acids and derivatives	223.2485196
Antimycin A1|C11339	593.2715812	-1	[M+HCOO]-	UIFFUZWRFRDZJC-UHFFFAOYSA-N	C28H40N2O9	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	N-acyl-alpha amino acids and derivatives	226.3334754
Antimony potassium tartrate|C11340	664.7297145	-1	[M-H]-	WBTCZEPSIIFINA-UHFFFAOYSA-J	C8H10K2O15Sb2	C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-].O.O.O.[K+].[K+]	NA	180.468179
Antimony potassium tartrate|C11340	686.7117145	-1	[M+Na-2H]-	WBTCZEPSIIFINA-UHFFFAOYSA-J	C8H10K2O15Sb2	C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-].O.O.O.[K+].[K+]	NA	181.852394
Antimony potassium tartrate|C11340	710.7352145	-1	[M+HCOO]-	WBTCZEPSIIFINA-UHFFFAOYSA-J	C8H10K2O15Sb2	C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-].O.O.O.[K+].[K+]	NA	183.4859433
N-Acetylphenylalanine beta-naphthyl ester|C11341	332.1291936	-1	[M-H]-	BBXRRTJNJCPGBU-UHFFFAOYSA-N	C21H19NO3	CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2	Phenylalanine and derivatives	183.2219984
N-Acetylphenylalanine beta-naphthyl ester|C11341	354.1111936	-1	[M+Na-2H]-	BBXRRTJNJCPGBU-UHFFFAOYSA-N	C21H19NO3	CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2	Phenylalanine and derivatives	182.6883534
N-Acetylphenylalanine beta-naphthyl ester|C11341	378.1346936	-1	[M+HCOO]-	BBXRRTJNJCPGBU-UHFFFAOYSA-N	C21H19NO3	CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2	Phenylalanine and derivatives	182.242174
Oxolinic acid|C11342	260.0564225	-1	[M-H]-	KYGZCKSPAKDVKC-UHFFFAOYSA-N	C13H11NO5	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O	Quinoline carboxylic acids	159.3767847
Oxolinic acid|C11342	282.0384225	-1	[M+Na-2H]-	KYGZCKSPAKDVKC-UHFFFAOYSA-N	C13H11NO5	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O	Quinoline carboxylic acids	158.8213059
Oxolinic acid|C11342	306.0619225	-1	[M+HCOO]-	KYGZCKSPAKDVKC-UHFFFAOYSA-N	C13H11NO5	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O	Quinoline carboxylic acids	158.3242546
Salicylhydroxamic acid|C11343	152.0352931	-1	[M-H]-	HBROZNQEVUILML-UHFFFAOYSA-N	C7H7NO3	C1=CC=C(C(=C1)C(=O)NO)O	Salicylamides	128.2899517
Salicylhydroxamic acid|C11343	174.0172931	-1	[M+Na-2H]-	HBROZNQEVUILML-UHFFFAOYSA-N	C7H7NO3	C1=CC=C(C(=C1)C(=O)NO)O	Salicylamides	129.6066034
Salicylhydroxamic acid|C11343	198.0407931	-1	[M+HCOO]-	HBROZNQEVUILML-UHFFFAOYSA-N	C7H7NO3	C1=CC=C(C(=C1)C(=O)NO)O	Salicylamides	131.111133
Methyl tert-butyl ether|C11344	87.0815151	-1	[M-H]-	BZLVMXJERCGZMT-UHFFFAOYSA-N	C5H12O	CC(C)(C)OC	Dialkyl ethers	128.7278645
Methyl tert-butyl ether|C11344	109.0635151	-1	[M+Na-2H]-	BZLVMXJERCGZMT-UHFFFAOYSA-N	C5H12O	CC(C)(C)OC	Dialkyl ethers	133.5880626
Methyl tert-butyl ether|C11344	133.0870151	-1	[M+HCOO]-	BZLVMXJERCGZMT-UHFFFAOYSA-N	C5H12O	CC(C)(C)OC	Dialkyl ethers	138.9358747
1,2,4-Triazole-3-alanine|C11345	155.0574256	-1	[M-H]-	CAPORZWUTKSILW-UHFFFAOYSA-N	C5H8N4O2	C1=NNC(=N1)CC(C(=O)O)N	Alpha amino acids	128.5878656
1,2,4-Triazole-3-alanine|C11345	177.0394256	-1	[M+Na-2H]-	CAPORZWUTKSILW-UHFFFAOYSA-N	C5H8N4O2	C1=NNC(=N1)CC(C(=O)O)N	Alpha amino acids	129.9452017
1,2,4-Triazole-3-alanine|C11345	201.0629256	-1	[M+HCOO]-	CAPORZWUTKSILW-UHFFFAOYSA-N	C5H8N4O2	C1=NNC(=N1)CC(C(=O)O)N	Alpha amino acids	131.4925429
16alpha,17beta-Estriol 17-(beta-D-glucuronide)|C11346	463.1973329	-1	[M-H]-	CZGFLAQOJPXVRV-FLVROIOLSA-N	C24H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O	Steroidal glycosides	201.9370277
16alpha,17beta-Estriol 17-(beta-D-glucuronide)|C11346	485.1793329	-1	[M+Na-2H]-	CZGFLAQOJPXVRV-FLVROIOLSA-N	C24H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O	Steroidal glycosides	202.89556
16alpha,17beta-Estriol 17-(beta-D-glucuronide)|C11346	509.2028329	-1	[M+HCOO]-	CZGFLAQOJPXVRV-FLVROIOLSA-N	C24H32O9	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O	Steroidal glycosides	204.1007046
S-Methyl GSH|C11347	320.0921565	-1	[M-H]-	QTQDDTSVRVWHMO-BQBZGAKWSA-N	C11H19N3O6S	CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	169.1786318
S-Methyl GSH|C11347	342.0741565	-1	[M+Na-2H]-	QTQDDTSVRVWHMO-BQBZGAKWSA-N	C11H19N3O6S	CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	169.6040949
S-Methyl GSH|C11347	366.0976565	-1	[M+HCOO]-	QTQDDTSVRVWHMO-BQBZGAKWSA-N	C11H19N3O6S	CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	170.1890211
N1-Amidinostreptamine 6-phosphate|C11351	299.0761857	-1	[M-H]-	YFFQDNQRUIYSNO-FUHDGFEASA-N	C7H17N4O7P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N	Aminocyclitols	156.8233322
N1-Amidinostreptamine 6-phosphate|C11351	321.0581857	-1	[M+Na-2H]-	YFFQDNQRUIYSNO-FUHDGFEASA-N	C7H17N4O7P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N	Aminocyclitols	156.7903235
N1-Amidinostreptamine 6-phosphate|C11351	345.0816857	-1	[M+HCOO]-	YFFQDNQRUIYSNO-FUHDGFEASA-N	C7H17N4O7P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N	Aminocyclitols	156.8586239
5,6-Dichloro-1,3-cyclohexadiene|C11352	146.9773556	-1	[M-H]-	JUIXSAKXHQVSIM-UHFFFAOYSA-N	C6H6Cl2	C1=CC(C(C=C1)Cl)Cl	Organochlorides	123.6476151
5,6-Dichloro-1,3-cyclohexadiene|C11352	168.9593556	-1	[M+Na-2H]-	JUIXSAKXHQVSIM-UHFFFAOYSA-N	C6H6Cl2	C1=CC(C(C=C1)Cl)Cl	Organochlorides	126.2051059
5,6-Dichloro-1,3-cyclohexadiene|C11352	192.9828556	-1	[M+HCOO]-	JUIXSAKXHQVSIM-UHFFFAOYSA-N	C6H6Cl2	C1=CC(C(C=C1)Cl)Cl	Organochlorides	129.0508568
2-Hydroxy-3-chloropenta-2,4-dienoate|C11353	146.9854217	-1	[M-H]-	XZOBUTBZRFDQBU-ONEGZZNKSA-N	C5H5ClO3	C=C/C(=C(/C(=O)O)\O)/Cl	Halogenated fatty acids	126.2439176
2-Hydroxy-3-chloropenta-2,4-dienoate|C11353	168.9674217	-1	[M+Na-2H]-	XZOBUTBZRFDQBU-ONEGZZNKSA-N	C5H5ClO3	C=C/C(=C(/C(=O)O)\O)/Cl	Halogenated fatty acids	128.8952902
2-Hydroxy-3-chloropenta-2,4-dienoate|C11353	192.9909217	-1	[M+HCOO]-	XZOBUTBZRFDQBU-ONEGZZNKSA-N	C5H5ClO3	C=C/C(=C(/C(=O)O)\O)/Cl	Halogenated fatty acids	131.845867
2-Hydroxy-cis-hex-2,4-dienoate|C11354	127.0400442	-1	[M-H]-	VPGPQVKJUYKKNN-AWYLAFAOSA-N	C6H8O3	C/C=C\C=C(/C(=O)O)\O	Medium-chain fatty acids	125.8503799
2-Hydroxy-cis-hex-2,4-dienoate|C11354	149.0220442	-1	[M+Na-2H]-	VPGPQVKJUYKKNN-AWYLAFAOSA-N	C6H8O3	C/C=C\C=C(/C(=O)O)\O	Medium-chain fatty acids	128.4677295
2-Hydroxy-cis-hex-2,4-dienoate|C11354	173.0455442	-1	[M+HCOO]-	VPGPQVKJUYKKNN-AWYLAFAOSA-N	C6H8O3	C/C=C\C=C(/C(=O)O)\O	Medium-chain fatty acids	131.3858339
4-Amino-4-deoxychorismate|C11355	224.0564225	-1	[M-H]-	OIUJHGOLFKDBSU-HTQZYQBOSA-N	C10H11NO5	C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1N)C(=O)O	Dicarboxylic acids and derivatives	146.9125385
4-Amino-4-deoxychorismate|C11355	246.0384225	-1	[M+Na-2H]-	OIUJHGOLFKDBSU-HTQZYQBOSA-N	C10H11NO5	C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1N)C(=O)O	Dicarboxylic acids and derivatives	147.2592043
4-Amino-4-deoxychorismate|C11355	270.0619225	-1	[M+HCOO]-	OIUJHGOLFKDBSU-HTQZYQBOSA-N	C10H11NO5	C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1N)C(=O)O	Dicarboxylic acids and derivatives	147.7295197
N-Acetylleukotriene E4|C11361	480.2425093	-1	[M-H]-	BGGYAYMMFYBWEX-PJEAHERNSA-N	C25H39NO6S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C	Leukotrienes	219.3035296
N-Acetylleukotriene E4|C11361	502.2245093	-1	[M+Na-2H]-	BGGYAYMMFYBWEX-PJEAHERNSA-N	C25H39NO6S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C	Leukotrienes	222.3988499
N-Acetylleukotriene E4|C11361	526.2480093	-1	[M+HCOO]-	BGGYAYMMFYBWEX-PJEAHERNSA-N	C25H39NO6S	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C	Leukotrienes	225.9492992
BQ 485|C11362	627.3300189	-1	[M-H]-	ZBJNAHVLKNFOPP-OJDZSJEKSA-N	C35H44N6O5	CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5	Oligopeptides	221.2181838
BQ 485|C11362	649.3120189	-1	[M+Na-2H]-	ZBJNAHVLKNFOPP-OJDZSJEKSA-N	C35H44N6O5	CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5	Oligopeptides	224.1990232
BQ 485|C11362	673.3355189	-1	[M+HCOO]-	ZBJNAHVLKNFOPP-OJDZSJEKSA-N	C35H44N6O5	CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5	Oligopeptides	227.5942507
Sulfobromophthalein|C11363	788.637587	-1	[M-H]-	OHTXTCNTQJFRIG-UHFFFAOYSA-N	C20H10Br4O10S2	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O	Benzofuranones	213.7519009
Sulfobromophthalein|C11363	810.619587	-1	[M+Na-2H]-	OHTXTCNTQJFRIG-UHFFFAOYSA-N	C20H10Br4O10S2	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O	Benzofuranones	215.1773865
Sulfobromophthalein|C11363	834.643087	-1	[M+HCOO]-	OHTXTCNTQJFRIG-UHFFFAOYSA-N	C20H10Br4O10S2	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O	Benzofuranones	216.8749589
Irinotecan carboxylate|C11365	602.2745749	-1	[M-H]-	DCYPPLWVDXGNOW-XIFFEERXSA-M	C33H39N4O7	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)OC(=O)N5CCC(CC5)N6CCCCC6	Camptothecins	225.3089037
Irinotecan carboxylate|C11365	624.2565749	-1	[M+Na-2H]-	DCYPPLWVDXGNOW-XIFFEERXSA-M	C33H39N4O7	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)OC(=O)N5CCC(CC5)N6CCCCC6	Camptothecins	228.2590597
Irinotecan carboxylate|C11365	648.2800749	-1	[M+HCOO]-	DCYPPLWVDXGNOW-XIFFEERXSA-M	C33H39N4O7	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)OC(=O)N5CCC(CC5)N6CCCCC6	Camptothecins	231.6318083
SN-38 carboxylate form|C11366	408.1326616	-1	[M-H]-	IRKZFHZUIBLGKU-QFIPXVFZSA-M	C22H21N2O6	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O	Camptothecins	199.5113292
SN-38 carboxylate form|C11366	430.1146616	-1	[M+Na-2H]-	IRKZFHZUIBLGKU-QFIPXVFZSA-M	C22H21N2O6	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O	Camptothecins	199.8172895
SN-38 carboxylate form|C11366	454.1381616	-1	[M+HCOO]-	IRKZFHZUIBLGKU-QFIPXVFZSA-M	C22H21N2O6	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O	Camptothecins	200.3090375
Grepafloxacin|C11368	358.15722	-1	[M-H]-	AIJTTZAVMXIJGM-UHFFFAOYSA-N	C19H22FN3O3	CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F	Quinoline carboxylic acids	186.1705069
Grepafloxacin|C11368	380.13922	-1	[M+Na-2H]-	AIJTTZAVMXIJGM-UHFFFAOYSA-N	C19H22FN3O3	CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F	Quinoline carboxylic acids	186.0291646
Grepafloxacin|C11368	404.16272	-1	[M+HCOO]-	AIJTTZAVMXIJGM-UHFFFAOYSA-N	C19H22FN3O3	CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F	Quinoline carboxylic acids	186.0142167
Fluo-3|C11369	767.1051946	-1	[M-H]-	OZLGRUXZXMRXGP-UHFFFAOYSA-N	C36H30Cl2N2O13	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O	Xanthenes	248.7706271
Fluo-3|C11369	789.0871946	-1	[M+Na-2H]-	OZLGRUXZXMRXGP-UHFFFAOYSA-N	C36H30Cl2N2O13	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O	Xanthenes	251.3206015
Fluo-3|C11369	813.1106946	-1	[M+HCOO]-	OZLGRUXZXMRXGP-UHFFFAOYSA-N	C36H30Cl2N2O13	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O	Xanthenes	254.2398629
N-Ethylmaleimide-S-glutathione|C11370	429.1085348	-1	[M-H]-	VQDKPBCISILESC-UWVGGRQHSA-N	C16H22N4O8S	C1=CC(=O)N(C1=O)CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	189.6360466
N-Ethylmaleimide-S-glutathione|C11370	451.0905348	-1	[M+Na-2H]-	VQDKPBCISILESC-UWVGGRQHSA-N	C16H22N4O8S	C1=CC(=O)N(C1=O)CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	189.9469126
N-Ethylmaleimide-S-glutathione|C11370	475.1140348	-1	[M+HCOO]-	VQDKPBCISILESC-UWVGGRQHSA-N	C16H22N4O8S	C1=CC(=O)N(C1=O)CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	190.4279838
Nafenopin|C11371	309.1495947	-1	[M-H]-	XJGBDJOMWKAZJS-UHFFFAOYSA-N	C20H22O3	CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23	Phenoxyacetic acid derivatives	181.23346
Nafenopin|C11371	331.1315947	-1	[M+Na-2H]-	XJGBDJOMWKAZJS-UHFFFAOYSA-N	C20H22O3	CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23	Phenoxyacetic acid derivatives	180.9346421
Nafenopin|C11371	355.1550947	-1	[M+HCOO]-	XJGBDJOMWKAZJS-UHFFFAOYSA-N	C20H22O3	CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23	Phenoxyacetic acid derivatives	180.746069
ICI D1694|C11372	457.1187056	-1	[M-H]-	IVTVGDXNLFLDRM-HNNXBMFYSA-N	C21H22N4O6S	CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	198.1551601
ICI D1694|C11372	479.1007056	-1	[M+Na-2H]-	IVTVGDXNLFLDRM-HNNXBMFYSA-N	C21H22N4O6S	CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	198.7890825
ICI D1694|C11372	503.1242056	-1	[M+HCOO]-	IVTVGDXNLFLDRM-HNNXBMFYSA-N	C21H22N4O6S	CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	199.6273393
Temocaprilat|C11373	447.1053641	-1	[M-H]-	KZVWEOXAPZXAFB-BQFCYCMXSA-N	C21H24N2O5S2	C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3	Dipeptides	195.6866473
Temocaprilat|C11373	469.0873641	-1	[M+Na-2H]-	KZVWEOXAPZXAFB-BQFCYCMXSA-N	C21H24N2O5S2	C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3	Dipeptides	196.3174694
Temocaprilat|C11373	493.1108641	-1	[M+HCOO]-	KZVWEOXAPZXAFB-BQFCYCMXSA-N	C21H24N2O5S2	C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3	Dipeptides	197.1566199
GW1843|C11374	499.1622847	-1	[M-H]-	BRVFNEZMTRVUGW-QFIPXVFZSA-N	C27H24N4O6	CC1=NC(=O)C2=C(N1)C=CC3=C2C=C(C=C3)CNC4=CC5=C(C=C4)C(=O)N(C5)[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	208.4371819
GW1843|C11374	521.1442847	-1	[M+Na-2H]-	BRVFNEZMTRVUGW-QFIPXVFZSA-N	C27H24N4O6	CC1=NC(=O)C2=C(N1)C=CC3=C2C=C(C=C3)CNC4=CC5=C(C=C4)C(=O)N(C5)[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	209.216185
GW1843|C11374	545.1677847	-1	[M+HCOO]-	BRVFNEZMTRVUGW-QFIPXVFZSA-N	C27H24N4O6	CC1=NC(=O)C2=C(N1)C=CC3=C2C=C(C=C3)CNC4=CC5=C(C=C4)C(=O)N(C5)[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	210.2212602
SN38 glucuronide carboxylate form|C11375	584.1647496	-1	[M-H]-	QTDOSXMJZIEEDG-CAYKMONMSA-M	C28H29N2O12	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Camptothecins	227.803555
SN38 glucuronide carboxylate form|C11375	606.1467496	-1	[M+Na-2H]-	QTDOSXMJZIEEDG-CAYKMONMSA-M	C28H29N2O12	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Camptothecins	229.8725712
SN38 glucuronide carboxylate form|C11375	630.1702496	-1	[M+HCOO]-	QTDOSXMJZIEEDG-CAYKMONMSA-M	C28H29N2O12	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O	Camptothecins	232.2895454
SN38 glucuronide|C11376	567.1620099	-1	[M-H]-	SSJQVDUAKDRWTA-CAYKMONMSA-N	C28H28N2O11	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O	Camptothecins	225.0277609
SN38 glucuronide|C11376	589.1440099	-1	[M+Na-2H]-	SSJQVDUAKDRWTA-CAYKMONMSA-N	C28H28N2O11	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O	Camptothecins	226.8994979
SN38 glucuronide|C11376	613.1675099	-1	[M+HCOO]-	SSJQVDUAKDRWTA-CAYKMONMSA-N	C28H28N2O11	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O	Camptothecins	229.1020926
Ubiquinone-10|C11378	861.6766121	-1	[M-H]-	ACTIUHUUMQJHFO-UPTCCGCDSA-N	C59H90O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Ubiquinones	240.564455
Ubiquinone-10|C11378	883.6586121	-1	[M+Na-2H]-	ACTIUHUUMQJHFO-UPTCCGCDSA-N	C59H90O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Ubiquinones	243.5064758
Ubiquinone-10|C11378	907.6821121	-1	[M+HCOO]-	ACTIUHUUMQJHFO-UPTCCGCDSA-N	C59H90O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Ubiquinones	246.7668981
Apocynin|C11380	165.0556943	-1	[M-H]-	DFYRUELUNQRZTB-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=CC(=C(C=C1)O)OC	Alkyl-phenylketones	133.7689127
Apocynin|C11380	187.0376943	-1	[M+Na-2H]-	DFYRUELUNQRZTB-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=CC(=C(C=C1)O)OC	Alkyl-phenylketones	134.8890484
Apocynin|C11380	211.0611943	-1	[M+HCOO]-	DFYRUELUNQRZTB-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=CC(=C(C=C1)O)OC	Alkyl-phenylketones	136.1886791
(1R,2R,4R)-Dihydrocarveol|C11396	153.1284653	-1	[M-H]-	KRCZYMFUWVJCLI-OPRDCNLKSA-N	C10H18O	C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C	Menthane monoterpenoids	138.596588
(1R,2R,4R)-Dihydrocarveol|C11396	175.1104653	-1	[M+Na-2H]-	KRCZYMFUWVJCLI-OPRDCNLKSA-N	C10H18O	C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C	Menthane monoterpenoids	140.2139238
(1R,2R,4R)-Dihydrocarveol|C11396	199.1339653	-1	[M+HCOO]-	KRCZYMFUWVJCLI-OPRDCNLKSA-N	C10H18O	C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C	Menthane monoterpenoids	142.0621498
(1R,4R)-Dihydrocarvone|C11398	151.1128153	-1	[M-H]-	AZOCECCLWFDTAP-RKDXNWHRSA-N	C10H16O	C[C@@H]1CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	137.0498204
(1R,4R)-Dihydrocarvone|C11398	173.0948153	-1	[M+Na-2H]-	AZOCECCLWFDTAP-RKDXNWHRSA-N	C10H16O	C[C@@H]1CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	138.5928308
(1R,4R)-Dihydrocarvone|C11398	197.1183153	-1	[M+HCOO]-	AZOCECCLWFDTAP-RKDXNWHRSA-N	C10H16O	C[C@@H]1CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	140.3582189
(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone|C11402	167.1077299	-1	[M-H]-	DNWZWUWUDAGNJB-RKDXNWHRSA-N	C10H16O2	C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C	Lactones	140.2511007
(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone|C11402	189.0897299	-1	[M+Na-2H]-	DNWZWUWUDAGNJB-RKDXNWHRSA-N	C10H16O2	C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C	Lactones	141.5597861
(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone|C11402	213.1132299	-1	[M+HCOO]-	DNWZWUWUDAGNJB-RKDXNWHRSA-N	C10H16O2	C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C	Lactones	143.0733095
(3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone|C11403	167.1077299	-1	[M-H]-	BBKYOZJVRPOMGL-DTWKUNHWSA-N	C10H16O2	C[C@H]1CC[C@H](COC1=O)C(=C)C	Lactones	139.5040329
(3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone|C11403	189.0897299	-1	[M+Na-2H]-	BBKYOZJVRPOMGL-DTWKUNHWSA-N	C10H16O2	C[C@H]1CC[C@H](COC1=O)C(=C)C	Lactones	140.769769
(3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone|C11403	213.1132299	-1	[M+HCOO]-	BBKYOZJVRPOMGL-DTWKUNHWSA-N	C10H16O2	C[C@H]1CC[C@H](COC1=O)C(=C)C	Lactones	142.2362229
(3R)-6-Hydroxy-3-isopropenyl-heptanoate|C11404	185.1182946	-1	[M-H]-	NQYDFAGFKCSWGI-YGPZHTELSA-N	C10H18O3	CC(CC[C@H](CC(=O)O)C(=C)C)O	Medium-chain hydroxy acids and derivatives	144.1387533
(3R)-6-Hydroxy-3-isopropenyl-heptanoate|C11404	207.1002946	-1	[M+Na-2H]-	NQYDFAGFKCSWGI-YGPZHTELSA-N	C10H18O3	CC(CC[C@H](CC(=O)O)C(=C)C)O	Medium-chain hydroxy acids and derivatives	145.6790414
(3R)-6-Hydroxy-3-isopropenyl-heptanoate|C11404	231.1237946	-1	[M+HCOO]-	NQYDFAGFKCSWGI-YGPZHTELSA-N	C10H18O3	CC(CC[C@H](CC(=O)O)C(=C)C)O	Medium-chain hydroxy acids and derivatives	147.4505645
(3R)-3-Isopropenyl-6-oxoheptanoate|C11405	183.1026445	-1	[M-H]-	NJOIWWRMLFSDTM-SECBINFHSA-N	C10H16O3	CC(=C)[C@H](CCC(=O)C)CC(=O)O	Medium-chain keto acids and derivatives	142.6844878
(3R)-3-Isopropenyl-6-oxoheptanoate|C11405	205.0846445	-1	[M+Na-2H]-	NJOIWWRMLFSDTM-SECBINFHSA-N	C10H16O3	CC(=C)[C@H](CCC(=O)C)CC(=O)O	Medium-chain keto acids and derivatives	144.1499986
(3R)-3-Isopropenyl-6-oxoheptanoate|C11405	229.1081445	-1	[M+HCOO]-	NJOIWWRMLFSDTM-SECBINFHSA-N	C10H16O3	CC(=C)[C@H](CCC(=O)C)CC(=O)O	Medium-chain keto acids and derivatives	145.8382162
(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate|C11406	185.1182946	-1	[M-H]-	QJXGZJIBSSFJPK-YGPZHTELSA-N	C10H18O3	CC(CC[C@H](CO)C(=C)C)C(=O)O	Medium-chain hydroxy acids and derivatives	143.8473966
(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate|C11406	207.1002946	-1	[M+Na-2H]-	QJXGZJIBSSFJPK-YGPZHTELSA-N	C10H18O3	CC(CC[C@H](CO)C(=C)C)C(=O)O	Medium-chain hydroxy acids and derivatives	145.3674592
(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate|C11406	231.1237946	-1	[M+HCOO]-	QJXGZJIBSSFJPK-YGPZHTELSA-N	C10H18O3	CC(CC[C@H](CO)C(=C)C)C(=O)O	Medium-chain hydroxy acids and derivatives	147.1168165
(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA|C11407	932.207289	-1	[M-H]-	VMTHAXKUEKKCEY-PDQACDDGSA-N	C31H50N7O18P3S	CC(=C)[C@H](CCC(=O)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	269.6406209
(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA|C11407	954.189289	-1	[M+Na-2H]-	VMTHAXKUEKKCEY-PDQACDDGSA-N	C31H50N7O18P3S	CC(=C)[C@H](CCC(=O)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	274.73323
(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA|C11407	978.212789	-1	[M+HCOO]-	VMTHAXKUEKKCEY-PDQACDDGSA-N	C31H50N7O18P3S	CC(=C)[C@H](CCC(=O)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	280.3260767
Phenanthrene|C11422	177.0709504	-1	[M-H]-	YNPNZTXNASCQKK-UHFFFAOYSA-N	C14H10	C1=CC=C2C(=C1)C=CC3=CC=CC=C32	Phenanthrenes and derivatives	140.3604821
Phenanthrene|C11422	199.0529504	-1	[M+Na-2H]-	YNPNZTXNASCQKK-UHFFFAOYSA-N	C14H10	C1=CC=C2C(=C1)C=CC3=CC=CC=C32	Phenanthrenes and derivatives	139.9034769
Phenanthrene|C11422	223.0764504	-1	[M+HCOO]-	YNPNZTXNASCQKK-UHFFFAOYSA-N	C14H10	C1=CC=C2C(=C1)C=CC3=CC=CC=C32	Phenanthrenes and derivatives	139.4946654
2-Hydroxy-2H-benzo[h]chromene-2-carboxylate|C11425	241.0506089	-1	[M-H]-	JHPCFHVVWPKZJP-UHFFFAOYSA-N	C14H10O4	C1=CC=C2C(=C1)C=CC3=C2OC(C=C3)(C(=O)O)O	Naphthopyrans	154.8235603
2-Hydroxy-2H-benzo[h]chromene-2-carboxylate|C11425	263.0326089	-1	[M+Na-2H]-	JHPCFHVVWPKZJP-UHFFFAOYSA-N	C14H10O4	C1=CC=C2C(=C1)C=CC3=C2OC(C=C3)(C(=O)O)O	Naphthopyrans	154.2027713
2-Hydroxy-2H-benzo[h]chromene-2-carboxylate|C11425	287.0561089	-1	[M+HCOO]-	JHPCFHVVWPKZJP-UHFFFAOYSA-N	C14H10O4	C1=CC=C2C(=C1)C=CC3=C2OC(C=C3)(C(=O)O)O	Naphthopyrans	153.6367412
cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate|C11426	241.0506089	-1	[M-H]-	XAFGQLAMLVMFHU-BQYQJAHWSA-N	C14H10O4	C1=CC=C2C(=C1)C=CC(=C2O)/C=C/C(=O)C(=O)O	Naphthols and derivatives	154.395386
cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate|C11426	263.0326089	-1	[M+Na-2H]-	XAFGQLAMLVMFHU-BQYQJAHWSA-N	C14H10O4	C1=CC=C2C(=C1)C=CC(=C2O)/C=C/C(=O)C(=O)O	Naphthols and derivatives	154.0468958
cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate|C11426	287.0561089	-1	[M+HCOO]-	XAFGQLAMLVMFHU-BQYQJAHWSA-N	C14H10O4	C1=CC=C2C(=C1)C=CC(=C2O)/C=C/C(=O)C(=O)O	Naphthols and derivatives	153.7797977
1-Hydroxy-2-naphthaldehyde|C11427	171.0451296	-1	[M-H]-	OITQDWKMIPXGFL-UHFFFAOYSA-N	C11H8O2	C1=CC=C2C(=C1)C=CC(=C2O)C=O	Naphthols and derivatives	135.5100542
1-Hydroxy-2-naphthaldehyde|C11427	193.0271296	-1	[M+Na-2H]-	OITQDWKMIPXGFL-UHFFFAOYSA-N	C11H8O2	C1=CC=C2C(=C1)C=CC(=C2O)C=O	Naphthols and derivatives	135.7559814
1-Hydroxy-2-naphthaldehyde|C11427	217.0506296	-1	[M+HCOO]-	OITQDWKMIPXGFL-UHFFFAOYSA-N	C11H8O2	C1=CC=C2C(=C1)C=CC(=C2O)C=O	Naphthols and derivatives	136.1069545
trans-9(S),10(S)-Dihydrodiolphenanthrene|C11428	211.0764297	-1	[M-H]-	MFXNBQWUTDDOKE-KBPBESRZSA-N	C14H12O2	C1=CC=C2C(=C1)[C@@H]([C@H](C3=CC=CC=C32)O)O	Hydrophenanthrenes	150.5204803
trans-9(S),10(S)-Dihydrodiolphenanthrene|C11428	233.0584297	-1	[M+Na-2H]-	MFXNBQWUTDDOKE-KBPBESRZSA-N	C14H12O2	C1=CC=C2C(=C1)[C@@H]([C@H](C3=CC=CC=C32)O)O	Hydrophenanthrenes	150.1446768
trans-9(S),10(S)-Dihydrodiolphenanthrene|C11428	257.0819297	-1	[M+HCOO]-	MFXNBQWUTDDOKE-KBPBESRZSA-N	C14H12O2	C1=CC=C2C(=C1)[C@@H]([C@H](C3=CC=CC=C32)O)O	Hydrophenanthrenes	149.8344501
Phenanthrene-9,10-oxide|C11429	193.065865	-1	[M-H]-	PXPGRGGVENWVBD-OKILXGFUSA-N	C14H10O	C1=CC=C2C(=C1)[C@H]3[C@H](O3)C4=CC=CC=C42	Dibenzoxepines	147.647266
Phenanthrene-9,10-oxide|C11429	215.047865	-1	[M+Na-2H]-	PXPGRGGVENWVBD-OKILXGFUSA-N	C14H10O	C1=CC=C2C(=C1)[C@H]3[C@H](O3)C4=CC=CC=C42	Dibenzoxepines	146.9306658
Phenanthrene-9,10-oxide|C11429	239.071365	-1	[M+HCOO]-	PXPGRGGVENWVBD-OKILXGFUSA-N	C14H10O	C1=CC=C2C(=C1)[C@H]3[C@H](O3)C4=CC=CC=C42	Dibenzoxepines	146.2436012
9-Hydroxyphenanthrene|C11430	193.065865	-1	[M-H]-	DZKIUEHLEXLYKM-UHFFFAOYSA-N	C14H10O	C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O	Phenanthrols	144.0508652
9-Hydroxyphenanthrene|C11430	215.047865	-1	[M+Na-2H]-	DZKIUEHLEXLYKM-UHFFFAOYSA-N	C14H10O	C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O	Phenanthrols	143.5073303
9-Hydroxyphenanthrene|C11430	239.071365	-1	[M+HCOO]-	DZKIUEHLEXLYKM-UHFFFAOYSA-N	C14H10O	C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O	Phenanthrols	143.0079866
Phenanthrene-1,2-oxide|C11431	193.065865	-1	[M-H]-	ALTXUIJFJAHUPS-KGLIPLIRSA-N	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C=C[C@@H]4[C@H]3O4	Phenanthrenes and derivatives	147.849812
Phenanthrene-1,2-oxide|C11431	215.047865	-1	[M+Na-2H]-	ALTXUIJFJAHUPS-KGLIPLIRSA-N	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C=C[C@@H]4[C@H]3O4	Phenanthrenes and derivatives	147.1559038
Phenanthrene-1,2-oxide|C11431	239.071365	-1	[M+HCOO]-	ALTXUIJFJAHUPS-KGLIPLIRSA-N	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C=C[C@@H]4[C@H]3O4	Phenanthrenes and derivatives	146.4936833
1-Phenanthrol|C11432	193.065865	-1	[M-H]-	GTBXZWADMKOZQJ-UHFFFAOYSA-N	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C=CC=C3O	Phenanthrols	144.0508652
1-Phenanthrol|C11432	215.047865	-1	[M+Na-2H]-	GTBXZWADMKOZQJ-UHFFFAOYSA-N	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C=CC=C3O	Phenanthrols	143.5073303
1-Phenanthrol|C11432	239.071365	-1	[M+HCOO]-	GTBXZWADMKOZQJ-UHFFFAOYSA-N	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C=CC=C3O	Phenanthrols	143.0079866
1-Methoxyphenanthrene|C11433	207.0815151	-1	[M-H]-	ONMKCYMMGBIVPT-UHFFFAOYSA-N	C15H12O	COC1=CC=CC2=C1C=CC3=CC=CC=C32	Phenanthrenes and derivatives	150.0872683
1-Methoxyphenanthrene|C11433	229.0635151	-1	[M+Na-2H]-	ONMKCYMMGBIVPT-UHFFFAOYSA-N	C15H12O	COC1=CC=CC2=C1C=CC3=CC=CC=C32	Phenanthrenes and derivatives	149.466024
1-Methoxyphenanthrene|C11433	253.0870151	-1	[M+HCOO]-	ONMKCYMMGBIVPT-UHFFFAOYSA-N	C15H12O	COC1=CC=CC2=C1C=CC3=CC=CC=C32	Phenanthrenes and derivatives	148.8885504
2-C-Methyl-D-erythritol 4-phosphate|C11434	215.0325895	-1	[M-H]-	XMWHRVNVKDKBRG-UHNVWZDZSA-N	C5H13O7P	C[C@](CO)([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	140.0200898
2-C-Methyl-D-erythritol 4-phosphate|C11434	237.0145895	-1	[M+Na-2H]-	XMWHRVNVKDKBRG-UHNVWZDZSA-N	C5H13O7P	C[C@](CO)([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	141.445411
2-C-Methyl-D-erythritol 4-phosphate|C11434	261.0380895	-1	[M+HCOO]-	XMWHRVNVKDKBRG-UHNVWZDZSA-N	C5H13O7P	C[C@](CO)([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	143.0802537
4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol|C11435	520.0738759	-1	[M-H]-	YFAUKWZNPVBCFF-XHIBXCGHSA-N	C14H25N3O14P2	C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O	Pyrimidine ribonucleoside diphosphates	203.0178532
4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol|C11435	542.0558759	-1	[M+Na-2H]-	YFAUKWZNPVBCFF-XHIBXCGHSA-N	C14H25N3O14P2	C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O	Pyrimidine ribonucleoside diphosphates	204.0154368
4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol|C11435	566.0793759	-1	[M+HCOO]-	YFAUKWZNPVBCFF-XHIBXCGHSA-N	C14H25N3O14P2	C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O	Pyrimidine ribonucleoside diphosphates	205.2513827
2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol|C11436	600.0402065	-1	[M-H]-	HTJXTKBIUVFUAR-XHIBXCGHSA-N	C14H26N3O17P3	C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O	Pyrimidine ribonucleoside diphosphates	213.7681018
2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol|C11436	622.0222065	-1	[M+Na-2H]-	HTJXTKBIUVFUAR-XHIBXCGHSA-N	C14H26N3O17P3	C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O	Pyrimidine ribonucleoside diphosphates	215.3247741
2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol|C11436	646.0457065	-1	[M+HCOO]-	HTJXTKBIUVFUAR-XHIBXCGHSA-N	C14H26N3O17P3	C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O	Pyrimidine ribonucleoside diphosphates	217.1682086
1-Deoxy-D-xylulose 5-phosphate|C11437	213.0169394	-1	[M-H]-	AJPADPZSRRUGHI-RFZPGFLSSA-N	C5H11O7P	CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O	Pentose phosphates	138.2564915
1-Deoxy-D-xylulose 5-phosphate|C11437	234.9989394	-1	[M+Na-2H]-	AJPADPZSRRUGHI-RFZPGFLSSA-N	C5H11O7P	CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O	Pentose phosphates	139.5638362
1-Deoxy-D-xylulose 5-phosphate|C11437	259.0224394	-1	[M+HCOO]-	AJPADPZSRRUGHI-RFZPGFLSSA-N	C5H11O7P	CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O	Pentose phosphates	141.0707549
C-1027 Chromophore|C11438	842.2333164	-1	[M-H]-	DGGZCXUXASNDAC-VXNBTGQKSA-N	C43H42ClN3O13	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5Cl)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=CC(=CC7=C6NC(=O)C(=C)O7)OC)N)O)O)O)N(C)C)C	Aminoglycosides	262.6283595
C-1027 Chromophore|C11438	864.2153164	-1	[M+Na-2H]-	DGGZCXUXASNDAC-VXNBTGQKSA-N	C43H42ClN3O13	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5Cl)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=CC(=CC7=C6NC(=O)C(=C)O7)OC)N)O)O)O)N(C)C)C	Aminoglycosides	266.7133753
C-1027 Chromophore|C11438	888.2388164	-1	[M+HCOO]-	DGGZCXUXASNDAC-VXNBTGQKSA-N	C43H42ClN3O13	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5Cl)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=CC(=CC7=C6NC(=O)C(=C)O7)OC)N)O)O)O)N(C)C)C	Aminoglycosides	271.2590157
Deshydroxy-C-1027 chromophore|C11441	826.2384018	-1	[M-H]-	WNILXTVROMRWPH-YJESNTBUSA-N	C43H42ClN3O12	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=CC(=CC7=C6NC(=O)C(=C)O7)OC)N)Cl)O)O)N(C)C)C	Aminoglycosides	260.5475623
Deshydroxy-C-1027 chromophore|C11441	848.2204018	-1	[M+Na-2H]-	WNILXTVROMRWPH-YJESNTBUSA-N	C43H42ClN3O12	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=CC(=CC7=C6NC(=O)C(=C)O7)OC)N)Cl)O)O)N(C)C)C	Aminoglycosides	264.5219513
Deshydroxy-C-1027 chromophore|C11441	872.2439018	-1	[M+HCOO]-	WNILXTVROMRWPH-YJESNTBUSA-N	C43H42ClN3O12	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=CC(=CC7=C6NC(=O)C(=C)O7)OC)N)Cl)O)O)N(C)C)C	Aminoglycosides	268.952798
Aromatized C-1027 chromophore|C11442	844.2489665	-1	[M-H]-	SAWXMTQYIIZWNU-SLEFKVGVSA-N	C43H44ClN3O13	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C4=C5[C@H]3OC6=C(C=C(C=C6Cl)[C@H](CC(=O)OC[C@@H](C(=C4)C=C5)OC(=O)C7=CC(=CC8=C7NC(=O)C(=C)O8)OC)N)O)O)O)N(C)C)C	Aminoglycosides	258.4255208
Aromatized C-1027 chromophore|C11442	866.2309665	-1	[M+Na-2H]-	SAWXMTQYIIZWNU-SLEFKVGVSA-N	C43H44ClN3O13	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C4=C5[C@H]3OC6=C(C=C(C=C6Cl)[C@H](CC(=O)OC[C@@H](C(=C4)C=C5)OC(=O)C7=CC(=CC8=C7NC(=O)C(=C)O8)OC)N)O)O)O)N(C)C)C	Aminoglycosides	262.548803
Aromatized C-1027 chromophore|C11442	890.2544665	-1	[M+HCOO]-	SAWXMTQYIIZWNU-SLEFKVGVSA-N	C43H44ClN3O13	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C4=C5[C@H]3OC6=C(C=C(C=C6Cl)[C@H](CC(=O)OC[C@@H](C(=C4)C=C5)OC(=O)C7=CC(=CC8=C7NC(=O)C(=C)O8)OC)N)O)O)O)N(C)C)C	Aminoglycosides	267.135071
Aromatized deshydroxy-C-1027 chromophore|C11443	828.2540519	-1	[M-H]-	BOJUNPZGRNCNTI-JJYLQHECSA-N	C43H44ClN3O12	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C4=C5[C@H]3OC6=C(C=C(C=C6)[C@H](CC(=O)OC[C@@H](C(=C4)C=C5)OC(=O)C7=CC(=CC8=C7NC(=O)C(=C)O8)OC)N)Cl)O)O)N(C)C)C	Aminoglycosides	256.530721
Aromatized deshydroxy-C-1027 chromophore|C11443	850.2360519	-1	[M+Na-2H]-	BOJUNPZGRNCNTI-JJYLQHECSA-N	C43H44ClN3O12	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C4=C5[C@H]3OC6=C(C=C(C=C6)[C@H](CC(=O)OC[C@@H](C(=C4)C=C5)OC(=O)C7=CC(=CC8=C7NC(=O)C(=C)O8)OC)N)Cl)O)O)N(C)C)C	Aminoglycosides	260.5458118
Aromatized deshydroxy-C-1027 chromophore|C11443	874.2595519	-1	[M+HCOO]-	BOJUNPZGRNCNTI-JJYLQHECSA-N	C43H44ClN3O12	CC1(C(C(C(C(O1)O[C@]23C=CC=C2C4=C5[C@H]3OC6=C(C=C(C=C6)[C@H](CC(=O)OC[C@@H](C(=C4)C=C5)OC(=O)C7=CC(=CC8=C7NC(=O)C(=C)O8)OC)N)Cl)O)O)N(C)C)C	Aminoglycosides	265.0199331
4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne|C11445	207.0451296	-1	[M-H]-	UHODKFMUYXVQJH-XCVCLJGOSA-N	C14H8O2	C1C(O1)/C/2=C/C#CC3C4(O3)C=CC=C4C#C2	Epoxides	150.3251023
4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne|C11445	229.0271296	-1	[M+Na-2H]-	UHODKFMUYXVQJH-XCVCLJGOSA-N	C14H8O2	C1C(O1)/C/2=C/C#CC3C4(O3)C=CC=C4C#C2	Epoxides	149.5949871
4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne|C11445	253.0506296	-1	[M+HCOO]-	UHODKFMUYXVQJH-XCVCLJGOSA-N	C14H8O2	C1C(O1)/C/2=C/C#CC3C4(O3)C=CC=C4C#C2	Epoxides	148.8957811
4-Dihydroxyethyl-8,9-epoxy-enediyne|C11446	225.0556943	-1	[M-H]-	VMDQGDOIIPCVIS-QNPGQJGNSA-N	C14H10O3	C1=C[C@@]23[C@@H](O2)C#C/C=C(\C#CC3=C1)/[C@H](CO)O	1,2-diols	153.2944846
4-Dihydroxyethyl-8,9-epoxy-enediyne|C11446	247.0376943	-1	[M+Na-2H]-	VMDQGDOIIPCVIS-QNPGQJGNSA-N	C14H10O3	C1=C[C@@]23[C@@H](O2)C#C/C=C(\C#CC3=C1)/[C@H](CO)O	1,2-diols	152.8618673
4-Dihydroxyethyl-8,9-epoxy-enediyne|C11446	271.0611943	-1	[M+HCOO]-	VMDQGDOIIPCVIS-QNPGQJGNSA-N	C14H10O3	C1=C[C@@]23[C@@H](O2)C#C/C=C(\C#CC3=C1)/[C@H](CO)O	1,2-diols	152.4932389
dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-D-allose|C11447	588.1364763	-1	[M-H]-	DDUMLXJZKNWOPY-PBMWHTRASA-N	C19H33N3O14P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@@H](C(O3)(C)C)N(C)C)O)O)O	Pyrimidine nucleotide sugars	219.6347733
dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-D-allose|C11447	610.1184763	-1	[M+Na-2H]-	DDUMLXJZKNWOPY-PBMWHTRASA-N	C19H33N3O14P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@@H](C(O3)(C)C)N(C)C)O)O)O	Pyrimidine nucleotide sugars	221.8583311
dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-D-allose|C11447	634.1419763	-1	[M+HCOO]-	DDUMLXJZKNWOPY-PBMWHTRASA-N	C19H33N3O14P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@@H](C(O3)(C)C)N(C)C)O)O)O	Pyrimidine nucleotide sugars	224.4293235
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA|C11448	983.145417	-1	[M-H]-	TWUWGOHYNMKFRS-QLBVCIFUSA-N	C32H43N8O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC5=C4NC(=O)C(=C)O5)OC)O	Acyl CoAs	263.5210354
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA|C11448	1005.127417	-1	[M+Na-2H]-	TWUWGOHYNMKFRS-QLBVCIFUSA-N	C32H43N8O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC5=C4NC(=O)C(=C)O5)OC)O	Acyl CoAs	268.0451255
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA|C11448	1029.150917	-1	[M+HCOO]-	TWUWGOHYNMKFRS-QLBVCIFUSA-N	C32H43N8O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC5=C4NC(=O)C(=C)O5)OC)O	Acyl CoAs	273.0061117
2-C-Methyl-D-erythritol 2,4-cyclodiphosphate|C11453	276.9883553	-1	[M-H]-	SFRQRNJMIIUYDI-UHNVWZDZSA-N	C5H12O9P2	C[C@@]1([C@@H](COP(=O)(OP(=O)(O1)O)O)O)CO	Organic pyrophosphates	148.258735
2-C-Methyl-D-erythritol 2,4-cyclodiphosphate|C11453	298.9703553	-1	[M+Na-2H]-	SFRQRNJMIIUYDI-UHNVWZDZSA-N	C5H12O9P2	C[C@@]1([C@@H](COP(=O)(OP(=O)(O1)O)O)O)CO	Organic pyrophosphates	148.7965034
2-C-Methyl-D-erythritol 2,4-cyclodiphosphate|C11453	322.9938553	-1	[M+HCOO]-	SFRQRNJMIIUYDI-UHNVWZDZSA-N	C5H12O9P2	C[C@@]1([C@@H](COP(=O)(OP(=O)(O1)O)O)O)CO	Organic pyrophosphates	149.476657
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol|C11455	409.3475665	-1	[M-H]-	LFQXEZVYNCBVDO-PBJLWWPKSA-N	C29H46O	C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C	Cholesterols and derivatives	211.6237554
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol|C11455	431.3295665	-1	[M+Na-2H]-	LFQXEZVYNCBVDO-PBJLWWPKSA-N	C29H46O	C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C	Cholesterols and derivatives	213.4266703
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol|C11455	455.3530665	-1	[M+HCOO]-	LFQXEZVYNCBVDO-PBJLWWPKSA-N	C29H46O	C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C	Cholesterols and derivatives	215.5684953
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol|C11456	183.066259	-1	[M-H]-	VVVNXNZZTJUXDV-AKHXFSBVSA-N	C9H12O4	CC(C1=CC=C[C@@H]([C@@H]1O)O)C(=O)O	1,2-diols	138.1549111
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol|C11456	205.048259	-1	[M+Na-2H]-	VVVNXNZZTJUXDV-AKHXFSBVSA-N	C9H12O4	CC(C1=CC=C[C@@H]([C@@H]1O)O)C(=O)O	1,2-diols	139.0790097
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol|C11456	229.071759	-1	[M+HCOO]-	VVVNXNZZTJUXDV-AKHXFSBVSA-N	C9H12O4	CC(C1=CC=C[C@@H]([C@@H]1O)O)C(=O)O	1,2-diols	140.1698104
3-(3-Hydroxyphenyl)propanoic acid|C11457	165.0556943	-1	[M-H]-	QVWAEZJXDYOKEH-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC(=C1)O)CCC(=O)O	Phenylpropanoic acids	134.1316676
3-(3-Hydroxyphenyl)propanoic acid|C11457	187.0376943	-1	[M+Na-2H]-	QVWAEZJXDYOKEH-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC(=C1)O)CCC(=O)O	Phenylpropanoic acids	135.1499343
3-(3-Hydroxyphenyl)propanoic acid|C11457	211.0611943	-1	[M+HCOO]-	QVWAEZJXDYOKEH-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC(=C1)O)CCC(=O)O	Phenylpropanoic acids	136.3413418
dTDP-4-oxo-5-C-methyl-L-rhamnose|C11460	559.0735416	-1	[M-H]-	BZFIQNRMGGOSLJ-XGBCXMNYSA-N	C17H26N2O15P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H](C(=O)C(O3)(C)C)O)O)O	Pyrimidine nucleotide sugars	210.5094837
dTDP-4-oxo-5-C-methyl-L-rhamnose|C11460	581.0555416	-1	[M+Na-2H]-	BZFIQNRMGGOSLJ-XGBCXMNYSA-N	C17H26N2O15P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H](C(=O)C(O3)(C)C)O)O)O	Pyrimidine nucleotide sugars	211.9931308
dTDP-4-oxo-5-C-methyl-L-rhamnose|C11460	605.0790416	-1	[M+HCOO]-	BZFIQNRMGGOSLJ-XGBCXMNYSA-N	C17H26N2O15P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H](C(=O)C(O3)(C)C)O)O)O	Pyrimidine nucleotide sugars	213.7598036
dTDP-4-amino-4,6-dideoxy-5-C-methyl-D-allose|C11461	560.1051761	-1	[M-H]-	AWPOZYVMSZJRAL-JPIQNSJLSA-N	C17H29N3O14P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@@H](C(O3)(C)C)N)O)O)O	Pyrimidine nucleotide sugars	212.0548244
dTDP-4-amino-4,6-dideoxy-5-C-methyl-D-allose|C11461	582.0871761	-1	[M+Na-2H]-	AWPOZYVMSZJRAL-JPIQNSJLSA-N	C17H29N3O14P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@@H](C(O3)(C)C)N)O)O)O	Pyrimidine nucleotide sugars	213.6761183
dTDP-4-amino-4,6-dideoxy-5-C-methyl-D-allose|C11461	606.1106761	-1	[M+HCOO]-	AWPOZYVMSZJRAL-JPIQNSJLSA-N	C17H29N3O14P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@@H](C(O3)(C)C)N)O)O)O	Pyrimidine nucleotide sugars	215.5935637
3-Hydroxy-L-tyrosyl-AMP|C11462	525.1140278	-1	[M-H]-	AFIFLOMGXNKHJX-YBGGAFRISA-N	C19H23N6O10P	C1=CC(=C(C=C1C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O)N)O)O	5'-acylphosphoadenosines	206.7393494
3-Hydroxy-L-tyrosyl-AMP|C11462	547.0960278	-1	[M+Na-2H]-	AFIFLOMGXNKHJX-YBGGAFRISA-N	C19H23N6O10P	C1=CC(=C(C=C1C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O)N)O)O	5'-acylphosphoadenosines	207.7280532
3-Hydroxy-L-tyrosyl-AMP|C11462	571.1195278	-1	[M+HCOO]-	AFIFLOMGXNKHJX-YBGGAFRISA-N	C19H23N6O10P	C1=CC(=C(C=C1C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O)N)O)O	5'-acylphosphoadenosines	208.9600067
3,5-Dihydroxyanthranilate|C11465	168.0302078	-1	[M-H]-	FNJVIEZDTMREOQ-UHFFFAOYSA-N	C7H7NO4	C1=C(C=C(C(=C1O)N)C(=O)O)O	Hydroxybenzoic acid derivatives	129.2753953
3,5-Dihydroxyanthranilate|C11465	190.0122078	-1	[M+Na-2H]-	FNJVIEZDTMREOQ-UHFFFAOYSA-N	C7H7NO4	C1=C(C=C(C(=C1O)N)C(=O)O)O	Hydroxybenzoic acid derivatives	130.309392
3,5-Dihydroxyanthranilate|C11465	214.0357078	-1	[M+HCOO]-	FNJVIEZDTMREOQ-UHFFFAOYSA-N	C7H7NO4	C1=C(C=C(C(=C1O)N)C(=O)O)O	Hydroxybenzoic acid derivatives	131.5078638
5-Methoxy-3-hydroxyanthranilate|C11466	182.0458578	-1	[M-H]-	NTAPPSMRVZNEPP-UHFFFAOYSA-N	C8H9NO4	COC1=CC(=C(C(=C1)C(=O)O)N)O	M-methoxybenzoic acids and derivatives	135.3938779
5-Methoxy-3-hydroxyanthranilate|C11466	204.0278578	-1	[M+Na-2H]-	NTAPPSMRVZNEPP-UHFFFAOYSA-N	C8H9NO4	COC1=CC(=C(C(=C1)C(=O)O)N)O	M-methoxybenzoic acids and derivatives	136.2687555
5-Methoxy-3-hydroxyanthranilate|C11466	228.0513578	-1	[M+HCOO]-	NTAPPSMRVZNEPP-UHFFFAOYSA-N	C8H9NO4	COC1=CC(=C(C(=C1)C(=O)O)N)O	M-methoxybenzoic acids and derivatives	137.3007453
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate|C11467	252.0513372	-1	[M-H]-	WSFRCMOAOXFXOJ-UHFFFAOYSA-N	C11H11NO6	CC(=O)C(=O)NC1=C(C=C(C=C1C(=O)O)OC)O	Acylaminobenzoic acid and derivatives	154.592544
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate|C11467	274.0333372	-1	[M+Na-2H]-	WSFRCMOAOXFXOJ-UHFFFAOYSA-N	C11H11NO6	CC(=O)C(=O)NC1=C(C=C(C=C1C(=O)O)OC)O	Acylaminobenzoic acid and derivatives	154.7729287
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate|C11467	298.0568372	-1	[M+HCOO]-	WSFRCMOAOXFXOJ-UHFFFAOYSA-N	C11H11NO6	CC(=O)C(=O)NC1=C(C=C(C=C1C(=O)O)OC)O	Acylaminobenzoic acid and derivatives	155.0704582
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid|C11468	234.0407725	-1	[M-H]-	INZXOXPPCUXFBP-UHFFFAOYSA-N	C11H9NO5	COC1=CC2=C(C(=C1)C(=O)O)NC(=O)C(=C)O2	Benzoxazinones	150.4234726
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid|C11468	256.0227725	-1	[M+Na-2H]-	INZXOXPPCUXFBP-UHFFFAOYSA-N	C11H9NO5	COC1=CC2=C(C(=C1)C(=O)O)NC(=O)C(=C)O2	Benzoxazinones	150.3058814
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid|C11468	280.0462725	-1	[M+HCOO]-	INZXOXPPCUXFBP-UHFFFAOYSA-N	C11H9NO5	COC1=CC2=C(C(=C1)C(=O)O)NC(=O)C(=C)O2	Benzoxazinones	150.272642
Dynemicin A|C11471	536.0986813	-1	[M-H]-	AFMYMMXSQGUCBK-CWSCUYGGSA-N	C30H19NO9	C[C@H]1C(=C([C@@H]2C#C/C=C\C#CC3[C@]14[C@]2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O	Anthraquinones	225.8344339
Dynemicin A|C11471	558.0806813	-1	[M+Na-2H]-	AFMYMMXSQGUCBK-CWSCUYGGSA-N	C30H19NO9	C[C@H]1C(=C([C@@H]2C#C/C=C\C#CC3[C@]14[C@]2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O	Anthraquinones	226.7044348
Dynemicin A|C11471	582.1041813	-1	[M+HCOO]-	AFMYMMXSQGUCBK-CWSCUYGGSA-N	C30H19NO9	C[C@H]1C(=C([C@@H]2C#C/C=C\C#CC3[C@]14[C@]2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O	Anthraquinones	227.8169639
D-glycero-beta-D-manno-Heptose 1,7-bisphosphate|C11472	368.999314	-1	[M-H]-	LMTGTTLGDUACSJ-QTNLNCNHSA-N	C7H16O13P2	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	166.5906141
D-glycero-beta-D-manno-Heptose 1,7-bisphosphate|C11472	390.981314	-1	[M+Na-2H]-	LMTGTTLGDUACSJ-QTNLNCNHSA-N	C7H16O13P2	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	166.6261203
D-glycero-beta-D-manno-Heptose 1,7-bisphosphate|C11472	415.004814	-1	[M+HCOO]-	LMTGTTLGDUACSJ-QTNLNCNHSA-N	C7H16O13P2	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	166.790975
Thiocyclam|C11473	179.9980624	-1	[M-H]-	DNVLJEWNNDHELH-UHFFFAOYSA-N	C5H11NS3	CN(C)C1CSSSC1	Trithianes	137.2132872
Thiocyclam|C11473	201.9800624	-1	[M+Na-2H]-	DNVLJEWNNDHELH-UHFFFAOYSA-N	C5H11NS3	CN(C)C1CSSSC1	Trithianes	139.4786982
Thiocyclam|C11473	226.0035624	-1	[M+HCOO]-	DNVLJEWNNDHELH-UHFFFAOYSA-N	C5H11NS3	CN(C)C1CSSSC1	Trithianes	142.0162348
Nereistoxin|C11474	148.0259914	-1	[M-H]-	DSOOGBGKEWZRIH-UHFFFAOYSA-N	C5H11NS2	CN(C)C1CSSC1	1,2-dithiolanes	132.5625304
Nereistoxin|C11474	170.0079914	-1	[M+Na-2H]-	DSOOGBGKEWZRIH-UHFFFAOYSA-N	C5H11NS2	CN(C)C1CSSC1	1,2-dithiolanes	135.3158981
Nereistoxin|C11474	194.0314914	-1	[M+HCOO]-	DSOOGBGKEWZRIH-UHFFFAOYSA-N	C5H11NS2	CN(C)C1CSSC1	1,2-dithiolanes	138.3785742
L-Arabinose|C11476	149.0455235	-1	[M-H]-	PYMYPHUHKUWMLA-VAYJURFESA-N	C5H10O5	C([C@@H]([C@@H]([C@H](C=O)O)O)O)O	Pentoses	125.5172607
L-Arabinose|C11476	171.0275235	-1	[M+Na-2H]-	PYMYPHUHKUWMLA-VAYJURFESA-N	C5H10O5	C([C@@H]([C@@H]([C@H](C=O)O)O)O)O	Pentoses	127.6591458
L-Arabinose|C11476	195.0510235	-1	[M+HCOO]-	PYMYPHUHKUWMLA-VAYJURFESA-N	C5H10O5	C([C@@H]([C@@H]([C@H](C=O)O)O)O)O	Pentoses	130.0607379
2-Methyl-6-oxohepta-2,4-dienal|C11480	137.0607796	-1	[M-H]-	FDZCRHSDRBSPBW-HJIKTHEYSA-N	C8H10O2	CC(=O)/C=C/C=C(\C)/C=O	Medium-chain aldehydes	130.2224525
2-Methyl-6-oxohepta-2,4-dienal|C11480	159.0427796	-1	[M+Na-2H]-	FDZCRHSDRBSPBW-HJIKTHEYSA-N	C8H10O2	CC(=O)/C=C/C=C(\C)/C=O	Medium-chain aldehydes	132.4332303
2-Methyl-6-oxohepta-2,4-dienal|C11480	183.0662796	-1	[M+HCOO]-	FDZCRHSDRBSPBW-HJIKTHEYSA-N	C8H10O2	CC(=O)/C=C/C=C(\C)/C=O	Medium-chain aldehydes	134.9177339
MEGA|C11483	324.1717272	-1	[M-H]-	DNFSFEQXKIEZMZ-UHFFFAOYSA-N	C19H23N3O2	CCNCC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	Benzanilides	182.8245137
MEGA|C11483	346.1537272	-1	[M+Na-2H]-	DNFSFEQXKIEZMZ-UHFFFAOYSA-N	C19H23N3O2	CCNCC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	Benzanilides	182.9209032
MEGA|C11483	370.1772272	-1	[M+HCOO]-	DNFSFEQXKIEZMZ-UHFFFAOYSA-N	C19H23N3O2	CCNCC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	Benzanilides	183.1588773
GA|C11484	296.140427	-1	[M-H]-	NVVRHNPFZRQLSF-UHFFFAOYSA-N	C17H19N3O2	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)CN	Benzanilides	174.1064427
GA|C11484	318.122427	-1	[M+Na-2H]-	NVVRHNPFZRQLSF-UHFFFAOYSA-N	C17H19N3O2	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)CN	Benzanilides	174.0919907
GA|C11484	342.145927	-1	[M+HCOO]-	NVVRHNPFZRQLSF-UHFFFAOYSA-N	C17H19N3O2	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)CN	Benzanilides	174.1994312
LY201116|C11485	239.1189633	-1	[M-H]-	HZIWGOAXOBPQGY-UHFFFAOYSA-N	C15H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)N	Benzanilides	160.6568885
LY201116|C11485	261.1009633	-1	[M+Na-2H]-	HZIWGOAXOBPQGY-UHFFFAOYSA-N	C15H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)N	Benzanilides	160.4999977
LY201116|C11485	285.1244633	-1	[M+HCOO]-	HZIWGOAXOBPQGY-UHFFFAOYSA-N	C15H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)N	Benzanilides	160.4342052
NAC|C11486	281.129528	-1	[M-H]-	WWMCCCSLQVOFKE-UHFFFAOYSA-N	C17H18N2O2	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)C	Benzanilides	172.0045598
NAC|C11486	303.111528	-1	[M+Na-2H]-	WWMCCCSLQVOFKE-UHFFFAOYSA-N	C17H18N2O2	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)C	Benzanilides	171.8254087
NAC|C11486	327.135028	-1	[M+HCOO]-	WWMCCCSLQVOFKE-UHFFFAOYSA-N	C17H18N2O2	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)C	Benzanilides	171.7485674
EPA|C11487	162.0924141	-1	[M-H]-	QDHFDXDMKYJPSC-UHFFFAOYSA-N	C10H13NO	CCNC(=O)CC1=CC=CC=C1	Phenylacetamides	138.3109647
EPA|C11487	184.0744141	-1	[M+Na-2H]-	QDHFDXDMKYJPSC-UHFFFAOYSA-N	C10H13NO	CCNC(=O)CC1=CC=CC=C1	Phenylacetamides	139.4663455
EPA|C11487	208.0979141	-1	[M+HCOO]-	QDHFDXDMKYJPSC-UHFFFAOYSA-N	C10H13NO	CCNC(=O)CC1=CC=CC=C1	Phenylacetamides	140.8093741
HMMF|C11488	88.04037852	-1	[M-H]-	KOCFTADHOAAXFC-UHFFFAOYSA-N	C3H7NO2	CN(CO)C=O	Tertiary carboxylic acid amides	124.0736488
HMMF|C11488	110.0223785	-1	[M+Na-2H]-	KOCFTADHOAAXFC-UHFFFAOYSA-N	C3H7NO2	CN(CO)C=O	Tertiary carboxylic acid amides	128.9142901
HMMF|C11488	134.0458785	-1	[M+HCOO]-	KOCFTADHOAAXFC-UHFFFAOYSA-N	C3H7NO2	CN(CO)C=O	Tertiary carboxylic acid amides	134.230656
AMCC|C11490	219.044478	-1	[M-H]-	MXRPNYMMDLFYDL-YFKPBYRVSA-N	C7H12N2O4S	CC(=O)N[C@@H](CSC(=O)NC)C(=O)O	N-acyl-alpha amino acids	145.7982985
AMCC|C11490	241.026478	-1	[M+Na-2H]-	MXRPNYMMDLFYDL-YFKPBYRVSA-N	C7H12N2O4S	CC(=O)N[C@@H](CSC(=O)NC)C(=O)O	N-acyl-alpha amino acids	147.0606942
AMCC|C11490	265.049978	-1	[M+HCOO]-	MXRPNYMMDLFYDL-YFKPBYRVSA-N	C7H12N2O4S	CC(=O)N[C@@H](CSC(=O)NC)C(=O)O	N-acyl-alpha amino acids	148.5214669
NOP|C11491	215.0713443	-1	[M-H]-	HMIVVAPMRQMNAK-UHFFFAOYSA-N	C13H12O3	CC(C(=O)O)OC1=CC2=CC=CC=C2C=C1	Phenoxyacetic acid derivatives	150.5884236
NOP|C11491	237.0533443	-1	[M+Na-2H]-	HMIVVAPMRQMNAK-UHFFFAOYSA-N	C13H12O3	CC(C(=O)O)OC1=CC2=CC=CC=C2C=C1	Phenoxyacetic acid derivatives	150.518025
NOP|C11491	261.0768443	-1	[M+HCOO]-	HMIVVAPMRQMNAK-UHFFFAOYSA-N	C13H12O3	CC(C(=O)O)OC1=CC2=CC=CC=C2C=C1	Phenoxyacetic acid derivatives	150.5383248
NOPM|C11492	229.0869944	-1	[M-H]-	XPUKIATWMAOOFP-UHFFFAOYSA-N	C14H14O3	CC(C(=O)OC)OC1=CC2=CC=CC=C2C=C1	Phenoxyacetic acid derivatives	156.3745033
NOPM|C11492	251.0689944	-1	[M+Na-2H]-	XPUKIATWMAOOFP-UHFFFAOYSA-N	C14H14O3	CC(C(=O)OC)OC1=CC2=CC=CC=C2C=C1	Phenoxyacetic acid derivatives	156.2865582
NOPM|C11492	275.0924944	-1	[M+HCOO]-	XPUKIATWMAOOFP-UHFFFAOYSA-N	C14H14O3	CC(C(=O)OC)OC1=CC2=CC=CC=C2C=C1	Phenoxyacetic acid derivatives	156.2942233
Carfentrazone|C11493	381.9978313	-1	[M-H]-	YHKBGVDUSSWOAB-UHFFFAOYSA-N	C13H10Cl2F3N3O3	CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F	Phenyl-1,2,4-triazoles	171.9465655
Carfentrazone|C11493	403.9798313	-1	[M+Na-2H]-	YHKBGVDUSSWOAB-UHFFFAOYSA-N	C13H10Cl2F3N3O3	CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F	Phenyl-1,2,4-triazoles	171.4114169
Carfentrazone|C11493	428.0033313	-1	[M+HCOO]-	YHKBGVDUSSWOAB-UHFFFAOYSA-N	C13H10Cl2F3N3O3	CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F	Phenyl-1,2,4-triazoles	170.9589724
Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate|C11494	287.1400927	-1	[M-H]-	FFCCBBNQPIMUJI-UHFFFAOYSA-N	C16H20N2O3	CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C	Benzoic acid esters	173.0474789
Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate|C11494	309.1220927	-1	[M+Na-2H]-	FFCCBBNQPIMUJI-UHFFFAOYSA-N	C16H20N2O3	CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C	Benzoic acid esters	173.1225403
Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate|C11494	333.1455927	-1	[M+HCOO]-	FFCCBBNQPIMUJI-UHFFFAOYSA-N	C16H20N2O3	CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C	Benzoic acid esters	173.3247258
Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate|C11495	287.1400927	-1	[M-H]-	TYIHVCIQMMTVHE-UHFFFAOYSA-N	C16H20N2O3	CC1=CC(=C(C=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)OC	Benzoic acid esters	173.0474789
Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate|C11495	309.1220927	-1	[M+Na-2H]-	TYIHVCIQMMTVHE-UHFFFAOYSA-N	C16H20N2O3	CC1=CC(=C(C=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)OC	Benzoic acid esters	173.1225403
Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate|C11495	333.1455927	-1	[M+HCOO]-	TYIHVCIQMMTVHE-UHFFFAOYSA-N	C16H20N2O3	CC1=CC(=C(C=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)OC	Benzoic acid esters	173.3247258
(R)-2-Hydroxypropyl-CoM|C11496	199.010401	-1	[M-H]-	QWNJCCLFGYAGRK-RXMQYKEDSA-N	C5H12O4S2	C[C@H](CSCCS(=O)(=O)O)O	Organosulfonic acids	140.8471638
(R)-2-Hydroxypropyl-CoM|C11496	220.992401	-1	[M+Na-2H]-	QWNJCCLFGYAGRK-RXMQYKEDSA-N	C5H12O4S2	C[C@H](CSCCS(=O)(=O)O)O	Organosulfonic acids	142.9437892
(R)-2-Hydroxypropyl-CoM|C11496	245.015901	-1	[M+HCOO]-	QWNJCCLFGYAGRK-RXMQYKEDSA-N	C5H12O4S2	C[C@H](CSCCS(=O)(=O)O)O	Organosulfonic acids	145.3033591
2-Oxopropyl-CoM|C11497	196.9947509	-1	[M-H]-	CRNXHFXAXBWIRH-UHFFFAOYSA-N	C5H10O4S2	CC(=O)CSCCS(=O)(=O)O	Organosulfonic acids	139.6740536
2-Oxopropyl-CoM|C11497	218.9767509	-1	[M+Na-2H]-	CRNXHFXAXBWIRH-UHFFFAOYSA-N	C5H10O4S2	CC(=O)CSCCS(=O)(=O)O	Organosulfonic acids	141.7105597
2-Oxopropyl-CoM|C11497	243.0002509	-1	[M+HCOO]-	CRNXHFXAXBWIRH-UHFFFAOYSA-N	C5H10O4S2	CC(=O)CSCCS(=O)(=O)O	Organosulfonic acids	144.0029007
(S)-3-Sulfolactate|C11499	168.981209	-1	[M-H]-	CQQGIWJSICOUON-UWTATZPHSA-N	C3H6O6S	C([C@H](C(=O)O)O)S(=O)(=O)O	Alpha hydroxy acids and derivatives	126.4344749
(S)-3-Sulfolactate|C11499	190.963209	-1	[M+Na-2H]-	CQQGIWJSICOUON-UWTATZPHSA-N	C3H6O6S	C([C@H](C(=O)O)O)S(=O)(=O)O	Alpha hydroxy acids and derivatives	128.6572993
(S)-3-Sulfolactate|C11499	214.986709	-1	[M+HCOO]-	CQQGIWJSICOUON-UWTATZPHSA-N	C3H6O6S	C([C@H](C(=O)O)O)S(=O)(=O)O	Alpha hydroxy acids and derivatives	131.139276
5'-Dehydroadenosine|C11500	264.0738039	-1	[M-H]-	CWNMDMYGRVHXDR-KQYNXXCUSA-N	C10H11N5O4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C=O)O)O	Purine nucleosides	157.974166
5'-Dehydroadenosine|C11500	286.0558039	-1	[M+Na-2H]-	CWNMDMYGRVHXDR-KQYNXXCUSA-N	C10H11N5O4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C=O)O)O	Purine nucleosides	157.4198642
5'-Dehydroadenosine|C11500	310.0793039	-1	[M+HCOO]-	CWNMDMYGRVHXDR-KQYNXXCUSA-N	C10H11N5O4	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C=O)O)O	Purine nucleosides	156.9199087
9-Riburonosyladenine|C11501	280.0687185	-1	[M-H]-	IBYWUFHJUDTSOC-SOVPELCUSA-N	C10H11N5O5	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O	Purine nucleosides	160.204238
9-Riburonosyladenine|C11501	302.0507185	-1	[M+Na-2H]-	IBYWUFHJUDTSOC-SOVPELCUSA-N	C10H11N5O5	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O	Purine nucleosides	159.5922992
9-Riburonosyladenine|C11501	326.0742185	-1	[M+HCOO]-	IBYWUFHJUDTSOC-SOVPELCUSA-N	C10H11N5O5	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O	Purine nucleosides	159.0327127
Mycothione|C11502	969.2809412	-1	[M-H]-	YKSIHFDRGQQOCJ-WBIWFZFFSA-N	C34H58N4O24S2	CC(=O)N[C@@H](CSSC[C@@H](C(=O)NC1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O)NC(=O)C)C(=O)N[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O	N-acyl-alpha-hexosamines	268.4332704
Mycothione|C11502	991.2629412	-1	[M+Na-2H]-	YKSIHFDRGQQOCJ-WBIWFZFFSA-N	C34H58N4O24S2	CC(=O)N[C@@H](CSSC[C@@H](C(=O)NC1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O)NC(=O)C)C(=O)N[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O	N-acyl-alpha-hexosamines	272.8040618
Mycothione|C11502	1015.286441	-1	[M+HCOO]-	YKSIHFDRGQQOCJ-WBIWFZFFSA-N	C34H58N4O24S2	CC(=O)N[C@@H](CSSC[C@@H](C(=O)NC1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O)NC(=O)C)C(=O)N[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O	N-acyl-alpha-hexosamines	277.6754179
4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol|C11508	409.3475665	-1	[M-H]-	HLAWVOWADPNAGN-BAHZUFOISA-N	C29H46O	C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C	Ergosterols and derivatives	208.0070537
4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol|C11508	431.3295665	-1	[M+Na-2H]-	HLAWVOWADPNAGN-BAHZUFOISA-N	C29H46O	C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C	Ergosterols and derivatives	209.9634402
4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol|C11508	455.3530665	-1	[M+HCOO]-	HLAWVOWADPNAGN-BAHZUFOISA-N	C29H46O	C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C	Ergosterols and derivatives	212.2719247
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde|C11509	427.3581312	-1	[M-H]-	HCOOTBJPHHNRCV-RKUWQQCGSA-N	C29H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C	Cholesterols and derivatives	208.0688571
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde|C11509	449.3401312	-1	[M+Na-2H]-	HCOOTBJPHHNRCV-RKUWQQCGSA-N	C29H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C	Cholesterols and derivatives	210.288633
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde|C11509	473.3636312	-1	[M+HCOO]-	HCOOTBJPHHNRCV-RKUWQQCGSA-N	C29H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C	Cholesterols and derivatives	212.8845875
2,4.6-Trichloroanisole|C11510	208.9332979	-1	[M-H]-	WCVOGSZTONGSQY-UHFFFAOYSA-N	C7H5Cl3O	COC1=C(C=C(C=C1Cl)Cl)Cl	Anisoles	127.3170066
2,4.6-Trichloroanisole|C11510	230.9152979	-1	[M+Na-2H]-	WCVOGSZTONGSQY-UHFFFAOYSA-N	C7H5Cl3O	COC1=C(C=C(C=C1Cl)Cl)Cl	Anisoles	128.5300975
2,4.6-Trichloroanisole|C11510	254.9387979	-1	[M+HCOO]-	WCVOGSZTONGSQY-UHFFFAOYSA-N	C7H5Cl3O	COC1=C(C=C(C=C1Cl)Cl)Cl	Anisoles	129.9249752
Methyl jasmonate|C11512	223.1339447	-1	[M-H]-	GEWDNTWNSAZUDX-WQMVXFAESA-N	C13H20O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC	Jasmonic acids	157.653198
Methyl jasmonate|C11512	245.1159447	-1	[M+Na-2H]-	GEWDNTWNSAZUDX-WQMVXFAESA-N	C13H20O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC	Jasmonic acids	158.3897101
Methyl jasmonate|C11512	269.1394447	-1	[M+HCOO]-	GEWDNTWNSAZUDX-WQMVXFAESA-N	C13H20O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC	Jasmonic acids	159.3065467
(24R)-24-Methylcycloarta-25-en-3-beta-ol|C11513	439.3945167	-1	[M-H]-	IXHACUTUTOCSJE-CUIMAKJMSA-N	C31H52O	C[C@H](CC[C@@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C	Cycloartanols and derivatives	212.8087451
(24R)-24-Methylcycloarta-25-en-3-beta-ol|C11513	461.3765167	-1	[M+Na-2H]-	IXHACUTUTOCSJE-CUIMAKJMSA-N	C31H52O	C[C@H](CC[C@@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C	Cycloartanols and derivatives	215.1218433
(24R)-24-Methylcycloarta-25-en-3-beta-ol|C11513	485.4000167	-1	[M+HCOO]-	IXHACUTUTOCSJE-CUIMAKJMSA-N	C31H52O	C[C@H](CC[C@@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C	Cycloartanols and derivatives	217.8214973
(E)-3-(Methoxycarbonyl)pent-2-enedioate|C11514	187.024788	-1	[M-H]-	BRYKYSQCLNCYQW-DUXPYHPUSA-N	C7H8O6	COC(=O)/C(=C/C(=O)O)/CC(=O)O	Tricarboxylic acids and derivatives	134.3739046
(E)-3-(Methoxycarbonyl)pent-2-enedioate|C11514	209.006788	-1	[M+Na-2H]-	BRYKYSQCLNCYQW-DUXPYHPUSA-N	C7H8O6	COC(=O)/C(=C/C(=O)O)/CC(=O)O	Tricarboxylic acids and derivatives	135.6073748
(E)-3-(Methoxycarbonyl)pent-2-enedioate|C11514	233.030288	-1	[M+HCOO]-	BRYKYSQCLNCYQW-DUXPYHPUSA-N	C7H8O6	COC(=O)/C(=C/C(=O)O)/CC(=O)O	Tricarboxylic acids and derivatives	137.0287154
(E)-2-(Methoxycarbonylmethyl)butenedioate|C11515	187.024788	-1	[M-H]-	MRNZYUAGJLJQAM-DUXPYHPUSA-N	C7H8O6	COC(=O)C/C(=C\C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	135.5151563
(E)-2-(Methoxycarbonylmethyl)butenedioate|C11515	209.006788	-1	[M+Na-2H]-	MRNZYUAGJLJQAM-DUXPYHPUSA-N	C7H8O6	COC(=O)C/C(=C\C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	136.7491184
(E)-2-(Methoxycarbonylmethyl)butenedioate|C11515	233.030288	-1	[M+HCOO]-	MRNZYUAGJLJQAM-DUXPYHPUSA-N	C7H8O6	COC(=O)C/C(=C\C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	138.1722938
2-(alpha-D-Mannosyl)-3-phosphoglycerate|C11516	347.0384628	-1	[M-H]-	RJDBNSZFZDWPFL-WEDYNZIRSA-N	C9H17O12P	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O	Fatty acyl glycosides of mono- and disaccharides	167.4128061
2-(alpha-D-Mannosyl)-3-phosphoglycerate|C11516	369.0204628	-1	[M+Na-2H]-	RJDBNSZFZDWPFL-WEDYNZIRSA-N	C9H17O12P	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O	Fatty acyl glycosides of mono- and disaccharides	167.3669665
2-(alpha-D-Mannosyl)-3-phosphoglycerate|C11516	393.0439628	-1	[M+HCOO]-	RJDBNSZFZDWPFL-WEDYNZIRSA-N	C9H17O12P	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O	Fatty acyl glycosides of mono- and disaccharides	167.4396458
N-Cyclohexylformamide|C11519	126.0924141	-1	[M-H]-	SWGXDLRCJNEEGZ-UHFFFAOYSA-N	C7H13NO	C1CCC(CC1)NC=O	Secondary carboxylic acid amides	126.8731612
N-Cyclohexylformamide|C11519	148.0744141	-1	[M+Na-2H]-	SWGXDLRCJNEEGZ-UHFFFAOYSA-N	C7H13NO	C1CCC(CC1)NC=O	Secondary carboxylic acid amides	129.0095334
N-Cyclohexylformamide|C11519	172.0979141	-1	[M+HCOO]-	SWGXDLRCJNEEGZ-UHFFFAOYSA-N	C7H13NO	C1CCC(CC1)NC=O	Secondary carboxylic acid amides	131.4044481
Cyclohexyl isocyanide|C11520	108.0818494	-1	[M-H]-	XYZMOVWWVXBHDP-UHFFFAOYSA-N	C7H11N	[C-]#[N+]C1CCCCC1	Organic isocyanides	118.3408993
Cyclohexyl isocyanide|C11520	130.0638494	-1	[M+Na-2H]-	XYZMOVWWVXBHDP-UHFFFAOYSA-N	C7H11N	[C-]#[N+]C1CCCCC1	Organic isocyanides	120.7798107
Cyclohexyl isocyanide|C11520	154.0873494	-1	[M+HCOO]-	XYZMOVWWVXBHDP-UHFFFAOYSA-N	C7H11N	[C-]#[N+]C1CCCCC1	Organic isocyanides	123.4974766
UDP-6-sulfoquinovose|C11521	629.009621	-1	[M-H]-	FQANCGQCBCUSMI-JZMIEXBBSA-N	C15H24N2O19P2S	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O	Pyrimidine nucleotide sugars	214.6328117
UDP-6-sulfoquinovose|C11521	650.991621	-1	[M+Na-2H]-	FQANCGQCBCUSMI-JZMIEXBBSA-N	C15H24N2O19P2S	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O	Pyrimidine nucleotide sugars	216.0398114
UDP-6-sulfoquinovose|C11521	675.015121	-1	[M+HCOO]-	FQANCGQCBCUSMI-JZMIEXBBSA-N	C15H24N2O19P2S	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O	Pyrimidine nucleotide sugars	217.7228416
24-Methylenelophenol|C11522	411.3632165	-1	[M-H]-	RSMKYRDCCSNYFM-TXTDMRFKSA-N	C29H48O	C[C@@H]1[C@H](CC[C@]2(C1CC=C3C2CC[C@]4(C3CCC4[C@H](C)CCC(=C)C(C)C)C)C)O	Ergosterols and derivatives	207.5424537
24-Methylenelophenol|C11522	433.3452165	-1	[M+Na-2H]-	RSMKYRDCCSNYFM-TXTDMRFKSA-N	C29H48O	C[C@@H]1[C@H](CC[C@]2(C1CC=C3C2CC[C@]4(C3CCC4[C@H](C)CCC(=C)C(C)C)C)C)O	Ergosterols and derivatives	209.5972562
24-Methylenelophenol|C11522	457.3687165	-1	[M+HCOO]-	RSMKYRDCCSNYFM-TXTDMRFKSA-N	C29H48O	C[C@@H]1[C@H](CC[C@]2(C1CC=C3C2CC[C@]4(C3CCC4[C@H](C)CCC(=C)C(C)C)C)C)O	Ergosterols and derivatives	212.013838
24-Ethylidenelophenol|C11523	425.3788666	-1	[M-H]-	LPZCCMIISIBREI-JXMPMKKESA-N	C30H50O	C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C	Stigmastanes and derivatives	209.6535134
24-Ethylidenelophenol|C11523	447.3608666	-1	[M+Na-2H]-	LPZCCMIISIBREI-JXMPMKKESA-N	C30H50O	C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C	Stigmastanes and derivatives	211.9102881
24-Ethylidenelophenol|C11523	471.3843666	-1	[M+HCOO]-	LPZCCMIISIBREI-JXMPMKKESA-N	C30H50O	C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C	Stigmastanes and derivatives	214.5477424
(2R)-O-Phospho-3-sulfolactate|C11536	248.9475395	-1	[M-H]-	CABHHUMGNFUZCZ-REOHCLBHSA-N	C3H7O9PS	C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O	Monoalkyl phosphates	137.6560639
(2R)-O-Phospho-3-sulfolactate|C11536	270.9295395	-1	[M+Na-2H]-	CABHHUMGNFUZCZ-REOHCLBHSA-N	C3H7O9PS	C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O	Monoalkyl phosphates	138.6792681
(2R)-O-Phospho-3-sulfolactate|C11536	294.9530395	-1	[M+HCOO]-	CABHHUMGNFUZCZ-REOHCLBHSA-N	C3H7O9PS	C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O	Monoalkyl phosphates	139.8718262
Cobalt-sirohydrochlorin|C11538	918.2011267	-1	[M-H]-	XZMXJYDTAININL-QIISWYHFSA-L	C42H44CoN4O16	C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Co+2]	NA	295.5640356
Cobalt-sirohydrochlorin|C11538	940.1831267	-1	[M+Na-2H]-	XZMXJYDTAININL-QIISWYHFSA-L	C42H44CoN4O16	C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Co+2]	NA	300.9414293
Cobalt-sirohydrochlorin|C11538	964.2066267	-1	[M+HCOO]-	XZMXJYDTAININL-QIISWYHFSA-L	C42H44CoN4O16	C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Co+2]	NA	306.8791216
Cobalt-precorrin 3|C11539	934.2324268	-1	[M-H]-	FKTVLCPLZMVWHD-LPFAUARPSA-M	C43H48CoN4O16	C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\3/[C@@]([C@@H](/C(=C/C4=NC(=C(C4CC(=O)O)CCC(=O)O)CC5=C(C(=C1[N-]5)CC(=O)O)CCC(=O)O)/[N-]3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O.[Co+2]	NA	294.1824358
Cobalt-precorrin 3|C11539	956.2144268	-1	[M+Na-2H]-	FKTVLCPLZMVWHD-LPFAUARPSA-M	C43H48CoN4O16	C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\3/[C@@]([C@@H](/C(=C/C4=NC(=C(C4CC(=O)O)CCC(=O)O)CC5=C(C(=C1[N-]5)CC(=O)O)CCC(=O)O)/[N-]3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O.[Co+2]	NA	299.8327448
Cobalt-precorrin 3|C11539	980.2379268	-1	[M+HCOO]-	FKTVLCPLZMVWHD-LPFAUARPSA-M	C43H48CoN4O16	C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\3/[C@@]([C@@H](/C(=C/C4=NC(=C(C4CC(=O)O)CCC(=O)O)CC5=C(C(=C1[N-]5)CC(=O)O)CCC(=O)O)/[N-]3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O.[Co+2]	NA	306.0579504
Cobalt-precorrin 4|C11540	948.2480769	-1	[M-H]-	VHHGJROBFDFFAE-QTESGACZSA-M	C44H50CoN4O16	CC1C23C4=C([C@@](C(=N4)CC5=C(C(=C([N-]5)/C=C\6/[C@H]([C@](C(=N6)/C=C(\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O.[Co+2]	NA	293.2134414
Cobalt-precorrin 4|C11540	970.2300769	-1	[M+Na-2H]-	VHHGJROBFDFFAE-QTESGACZSA-M	C44H50CoN4O16	CC1C23C4=C([C@@](C(=N4)CC5=C(C(=C([N-]5)/C=C\6/[C@H]([C@](C(=N6)/C=C(\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O.[Co+2]	NA	298.7771359
Cobalt-precorrin 4|C11540	994.2535769	-1	[M+HCOO]-	VHHGJROBFDFFAE-QTESGACZSA-M	C44H50CoN4O16	CC1C23C4=C([C@@](C(=N4)CC5=C(C(=C([N-]5)/C=C\6/[C@H]([C@](C(=N6)/C=C(\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O.[Co+2]	NA	304.9041314
Cobalt-precorrin 5|C11541	963.271552	-1	[M-H]-	CVGZOJYWJUZMIJ-GFSZXBFJSA-M	C45H53CoN4O16	CC1C23C4=N/C(=C\C5=N[C@@](CC6=C([C@](/C(=C/C(=N2)[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)/[N-]6)(C)CC(=O)O)CCC(=O)O)(C(=C5CCC(=O)O)CC(=O)O)C)/[C@](C4CC(=O)O)(C)CCC(=O)O.[Co+2]	NA	287.0530734
Cobalt-precorrin 5|C11541	985.253552	-1	[M+Na-2H]-	CVGZOJYWJUZMIJ-GFSZXBFJSA-M	C45H53CoN4O16	CC1C23C4=N/C(=C\C5=N[C@@](CC6=C([C@](/C(=C/C(=N2)[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)/[N-]6)(C)CC(=O)O)CCC(=O)O)(C(=C5CCC(=O)O)CC(=O)O)C)/[C@](C4CC(=O)O)(C)CCC(=O)O.[Co+2]	NA	292.7955163
Cobalt-precorrin 5|C11541	1009.277052	-1	[M+HCOO]-	CVGZOJYWJUZMIJ-GFSZXBFJSA-M	C45H53CoN4O16	CC1C23C4=N/C(=C\C5=N[C@@](CC6=C([C@](/C(=C/C(=N2)[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)/[N-]6)(C)CC(=O)O)CCC(=O)O)(C(=C5CCC(=O)O)CC(=O)O)C)/[C@](C4CC(=O)O)(C)CCC(=O)O.[Co+2]	NA	299.1073769
Cobalt-precorrin 6|C11542	951.271552	-1	[M-H]-	DFFFCFUPOVLDTP-IICGDJHVSA-M	C44H53CoN4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@]([N-]4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O.[Co+2]	NA	291.0327331
Cobalt-precorrin 6|C11542	973.253552	-1	[M+Na-2H]-	DFFFCFUPOVLDTP-IICGDJHVSA-M	C44H53CoN4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@]([N-]4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O.[Co+2]	NA	296.8320117
Cobalt-precorrin 6|C11542	997.277052	-1	[M+HCOO]-	DFFFCFUPOVLDTP-IICGDJHVSA-M	C44H53CoN4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@]([N-]4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O.[Co+2]	NA	303.2097062
Cobalt-dihydro-precorrin 6|C11543	953.2872021	-1	[M-H]-	RFBIUXAOZAPWCC-RDKWKEIWSA-M	C44H55CoN4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O.[Co+2]	NA	289.6711265
Cobalt-dihydro-precorrin 6|C11543	975.2692021	-1	[M+Na-2H]-	RFBIUXAOZAPWCC-RDKWKEIWSA-M	C44H55CoN4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O.[Co+2]	NA	295.540892
Cobalt-dihydro-precorrin 6|C11543	999.2927021	-1	[M+HCOO]-	RFBIUXAOZAPWCC-RDKWKEIWSA-M	C44H55CoN4O16	C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O.[Co+2]	NA	301.9942215
2-O-(alpha-D-Mannosyl)-D-glycerate|C11544	267.0721322	-1	[M-H]-	DDXCFDOPXBPUJC-SAYMMRJXSA-N	C9H16O9	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O	Fatty acyl glycosides of mono- and disaccharides	154.301432
2-O-(alpha-D-Mannosyl)-D-glycerate|C11544	289.0541322	-1	[M+Na-2H]-	DDXCFDOPXBPUJC-SAYMMRJXSA-N	C9H16O9	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O	Fatty acyl glycosides of mono- and disaccharides	154.3266931
2-O-(alpha-D-Mannosyl)-D-glycerate|C11544	313.0776322	-1	[M+HCOO]-	DDXCFDOPXBPUJC-SAYMMRJXSA-N	C9H16O9	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O	Fatty acyl glycosides of mono- and disaccharides	154.459444
Cobalt-precorrin 8|C11545	937.328673	-1	[M-H]-	DPVDDBUQBNNVPO-WTEINHRPSA-M	C45H59CoN4O14	CC1C2=N[C@@](CC3=C([C@](C(=N3)/C(=C\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)/C)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co+2]	NA	283.9294451
Cobalt-precorrin 8|C11545	959.310673	-1	[M+Na-2H]-	DPVDDBUQBNNVPO-WTEINHRPSA-M	C45H59CoN4O14	CC1C2=N[C@@](CC3=C([C@](C(=N3)/C(=C\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)/C)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co+2]	NA	289.9838278
Cobalt-precorrin 8|C11545	983.334173	-1	[M+HCOO]-	DPVDDBUQBNNVPO-WTEINHRPSA-M	C45H59CoN4O14	CC1C2=N[C@@](CC3=C([C@](C(=N3)/C(=C\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)/C)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co+2]	NA	296.6394052
2-O-(alpha-D-Glucopyranosyl)glycerol|C11546	253.0928677	-1	[M-H]-	AQTKXCPRNZDOJU-ZEBDFXRSSA-N	C9H18O8	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O	Glycosylglycerols	153.1538166
2-O-(alpha-D-Glucopyranosyl)glycerol|C11546	275.0748677	-1	[M+Na-2H]-	AQTKXCPRNZDOJU-ZEBDFXRSSA-N	C9H18O8	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O	Glycosylglycerols	153.3567134
2-O-(alpha-D-Glucopyranosyl)glycerol|C11546	299.0983677	-1	[M+HCOO]-	AQTKXCPRNZDOJU-ZEBDFXRSSA-N	C9H18O8	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O	Glycosylglycerols	153.6814046
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol|C11560	318.1611625	-1	[M-H]-	OMHHJCAKLOMROZ-UHFFFAOYSA-N	C20H21N3O	CC1=CC(=NN1CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O)C	Carbazoles	183.9470727
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol|C11560	340.1431625	-1	[M+Na-2H]-	OMHHJCAKLOMROZ-UHFFFAOYSA-N	C20H21N3O	CC1=CC(=NN1CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O)C	Carbazoles	183.2629507
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol|C11560	364.1666625	-1	[M+HCOO]-	OMHHJCAKLOMROZ-UHFFFAOYSA-N	C20H21N3O	CC1=CC(=NN1CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O)C	Carbazoles	182.6526443
2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide|C11561	405.1123537	-1	[M-H]-	SPTYBDFZJXCPIT-UHFFFAOYSA-N	C22H19ClN4O2	CC1=CC(=CC(=C1Cl)C)OCC(=O)NC2=CC3=NN(N=C3C=C2)C4=CC=CC=C4	Phenyl-1,2,3-triazoles	188.4458038
2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide|C11561	427.0943537	-1	[M+Na-2H]-	SPTYBDFZJXCPIT-UHFFFAOYSA-N	C22H19ClN4O2	CC1=CC(=CC(=C1Cl)C)OCC(=O)NC2=CC3=NN(N=C3C=C2)C4=CC=CC=C4	Phenyl-1,2,3-triazoles	187.4412444
2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide|C11561	451.1178537	-1	[M+HCOO]-	SPTYBDFZJXCPIT-UHFFFAOYSA-N	C22H19ClN4O2	CC1=CC(=CC(=C1Cl)C)OCC(=O)NC2=CC3=NN(N=C3C=C2)C4=CC=CC=C4	Phenyl-1,2,3-triazoles	186.492926
N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)-guanidine|C11562	366.112688	-1	[M-H]-	INZNPXHWACTNAT-UHFFFAOYSA-N	C19H18ClN5O	CC1=CC2=C(C=C1)C(=NC(=N2)NC(=NC(=O)CC3=CC=C(C=C3)Cl)N)C	NA	187.3852818
N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)-guanidine|C11562	388.094688	-1	[M+Na-2H]-	INZNPXHWACTNAT-UHFFFAOYSA-N	C19H18ClN5O	CC1=CC2=C(C=C1)C(=NC(=N2)NC(=NC(=O)CC3=CC=C(C=C3)Cl)N)C	NA	187.1292327
N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)-guanidine|C11562	412.118188	-1	[M+HCOO]-	INZNPXHWACTNAT-UHFFFAOYSA-N	C19H18ClN5O	CC1=CC2=C(C=C1)C(=NC(=N2)NC(=NC(=O)CC3=CC=C(C=C3)Cl)N)C	NA	186.9910277
1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline|C11563	394.1560771	-1	[M-H]-	PEWFNMCLKSQIOA-UHFFFAOYSA-N	C25H21N3O2	COC1=C(C=C2C(=C1)C=NC3=C2C(=NN3C4=CC=CC=C4)CC5=CC=CC=C5)OC	Phenylpyrazoles	196.4520592
1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline|C11563	416.1380771	-1	[M+Na-2H]-	PEWFNMCLKSQIOA-UHFFFAOYSA-N	C25H21N3O2	COC1=C(C=C2C(=C1)C=NC3=C2C(=NN3C4=CC=CC=C4)CC5=CC=CC=C5)OC	Phenylpyrazoles	195.5491493
1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline|C11563	440.1615771	-1	[M+HCOO]-	PEWFNMCLKSQIOA-UHFFFAOYSA-N	C25H21N3O2	COC1=C(C=C2C(=C1)C=NC3=C2C(=NN3C4=CC=CC=C4)CC5=CC=CC=C5)OC	Phenylpyrazoles	194.7226808
N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide|C11564	373.1193572	-1	[M-H]-	AZLYJFUNYHTXTJ-OQKWZONESA-N	C22H18N2O4	CC1=CC=C(C=C1)OCC(=O)NC2=C/C(=C\3/NC4=CC=CC=C4O3)/C(=O)C=C2	NA	189.4382335
N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide|C11564	395.1013572	-1	[M+Na-2H]-	AZLYJFUNYHTXTJ-OQKWZONESA-N	C22H18N2O4	CC1=CC=C(C=C1)OCC(=O)NC2=C/C(=C\3/NC4=CC=CC=C4O3)/C(=O)C=C2	NA	188.8998491
N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide|C11564	419.1248572	-1	[M+HCOO]-	AZLYJFUNYHTXTJ-OQKWZONESA-N	C22H18N2O4	CC1=CC=C(C=C1)OCC(=O)NC2=C/C(=C\3/NC4=CC=CC=C4O3)/C(=O)C=C2	NA	188.4521185
8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene|C11565	272.1192976	-1	[M-H]-	SSXFTSIOKPEQLA-UHFFFAOYSA-N	C18H15N3	C=CCN1C2=CC=CC=C2N3C1=NC(=C3)C4=CC=CC=C4	Phenylimidazoles	169.4691835
8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene|C11565	294.1012976	-1	[M+Na-2H]-	SSXFTSIOKPEQLA-UHFFFAOYSA-N	C18H15N3	C=CCN1C2=CC=CC=C2N3C1=NC(=C3)C4=CC=CC=C4	Phenylimidazoles	168.1723628
8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene|C11565	318.1247976	-1	[M+HCOO]-	SSXFTSIOKPEQLA-UHFFFAOYSA-N	C18H15N3	C=CCN1C2=CC=CC=C2N3C1=NC(=C3)C4=CC=CC=C4	Phenylimidazoles	166.8740029
3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole|C11566	299.0592554	-1	[M-H]-	XARXXOJWHQUSIS-UHFFFAOYSA-N	C16H13ClN2O2	COC1=CC=CC=C1C2=NC(=NO2)CC3=CC=C(C=C3)Cl	Phenyloxadiazoles	168.6133187
3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole|C11566	321.0412554	-1	[M+Na-2H]-	XARXXOJWHQUSIS-UHFFFAOYSA-N	C16H13ClN2O2	COC1=CC=CC=C1C2=NC(=NO2)CC3=CC=C(C=C3)Cl	Phenyloxadiazoles	167.7506148
3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole|C11566	345.0647554	-1	[M+HCOO]-	XARXXOJWHQUSIS-UHFFFAOYSA-N	C16H13ClN2O2	COC1=CC=CC=C1C2=NC(=NO2)CC3=CC=C(C=C3)Cl	Phenyloxadiazoles	166.9297592
2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine|C11567	340.0947398	-1	[M-H]-	SGJOGZCAZRQAMZ-UHFFFAOYSA-N	C18H19N3S2	C1CCC2=C(C1)C3=C(N=C(N=C3S2)SCCC4=CC=CC=C4)N	Thienopyrimidines	178.3399433
2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine|C11567	362.0767398	-1	[M+Na-2H]-	SGJOGZCAZRQAMZ-UHFFFAOYSA-N	C18H19N3S2	C1CCC2=C(C1)C3=C(N=C(N=C3S2)SCCC4=CC=CC=C4)N	Thienopyrimidines	177.792142
2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine|C11567	386.1002398	-1	[M+HCOO]-	SGJOGZCAZRQAMZ-UHFFFAOYSA-N	C18H19N3S2	C1CCC2=C(C1)C3=C(N=C(N=C3S2)SCCC4=CC=CC=C4)N	Thienopyrimidines	177.3284263
(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester|C11568	354.1247769	-1	[M-H]-	AKCPGFVZRKPWCP-UHFFFAOYSA-N	C22H17N3O2	CCOC(=O)CN1C2=CC=CC=C2C3=NC4=CC5=CC=CC=C5C=C4N=C31	Alpha amino acid esters	186.5283395
(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester|C11568	376.1067769	-1	[M+Na-2H]-	AKCPGFVZRKPWCP-UHFFFAOYSA-N	C22H17N3O2	CCOC(=O)CN1C2=CC=CC=C2C3=NC4=CC5=CC=CC=C5C=C4N=C31	Alpha amino acid esters	185.2899241
(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester|C11568	400.1302769	-1	[M+HCOO]-	AKCPGFVZRKPWCP-UHFFFAOYSA-N	C22H17N3O2	CCOC(=O)CN1C2=CC=CC=C2C3=NC4=CC5=CC=CC=C5C=C4N=C31	Alpha amino acid esters	184.0774336
2,2'-(1-Phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol|C11569	328.1091268	-1	[M-H]-	KCUBJFVAQBQSJE-VBGLAJCLSA-N	C20H15N3O2	C1=CC=C(C=C1)N2/C(=C/3\C=CC=CC3=O)/N/C(=C/4\C=CC=CC4=O)/N2	NA	178.6321548
2,2'-(1-Phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol|C11569	350.0911268	-1	[M+Na-2H]-	KCUBJFVAQBQSJE-VBGLAJCLSA-N	C20H15N3O2	C1=CC=C(C=C1)N2/C(=C/3\C=CC=CC3=O)/N/C(=C/4\C=CC=CC4=O)/N2	NA	177.7557842
2,2'-(1-Phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol|C11569	374.1146268	-1	[M+HCOO]-	KCUBJFVAQBQSJE-VBGLAJCLSA-N	C20H15N3O2	C1=CC=C(C=C1)N2/C(=C/3\C=CC=CC3=O)/N/C(=C/4\C=CC=CC4=O)/N2	NA	176.9252343
2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole|C11570	275.0051117	-1	[M-H]-	YYYQPKTVZBOSKG-UHFFFAOYSA-N	C13H9ClN2OS	CC1=CC=C(S1)C2=NN=C(O2)C3=CC=CC=C3Cl	Chlorobenzenes	155.540038
2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole|C11570	296.9871117	-1	[M+Na-2H]-	YYYQPKTVZBOSKG-UHFFFAOYSA-N	C13H9ClN2OS	CC1=CC=C(S1)C2=NN=C(O2)C3=CC=CC=C3Cl	Chlorobenzenes	154.6785772
2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole|C11570	321.0106117	-1	[M+HCOO]-	YYYQPKTVZBOSKG-UHFFFAOYSA-N	C13H9ClN2OS	CC1=CC=C(S1)C2=NN=C(O2)C3=CC=CC=C3Cl	Chlorobenzenes	153.8476568
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole|C11571	267.0961196	-1	[M-H]-	IMUKUMUNZJILCG-UHFFFAOYSA-N	C16H16N2S	CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2	Phenylimidazoles	168.6122102
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole|C11571	289.0781196	-1	[M+Na-2H]-	IMUKUMUNZJILCG-UHFFFAOYSA-N	C16H16N2S	CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2	Phenylimidazoles	167.9203116
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole|C11571	313.1016196	-1	[M+HCOO]-	IMUKUMUNZJILCG-UHFFFAOYSA-N	C16H16N2S	CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2	Phenylimidazoles	167.284342
6,8-Di-DMA-chrysin|C11573	389.1758095	-1	[M-H]-	RGGJEENSFLRVRP-UHFFFAOYSA-N	C25H26O4	CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC(=CC2=O)C3=CC=CC=C3)O)C	8-prenylated flavones	192.2504023
6,8-Di-DMA-chrysin|C11573	411.1578095	-1	[M+Na-2H]-	RGGJEENSFLRVRP-UHFFFAOYSA-N	C25H26O4	CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC(=CC2=O)C3=CC=CC=C3)O)C	8-prenylated flavones	191.7404251
6,8-Di-DMA-chrysin|C11573	435.1813095	-1	[M+HCOO]-	RGGJEENSFLRVRP-UHFFFAOYSA-N	C25H26O4	CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC(=CC2=O)C3=CC=CC=C3)O)C	8-prenylated flavones	191.3509208
6-Geranylchrysin|C11574	389.1758095	-1	[M-H]-	ZGOCQRKXVIGZMZ-SFQUDFHCSA-N	C25H26O4	CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)/C)C	6-prenylated flavones	190.9670124
6-Geranylchrysin|C11574	411.1578095	-1	[M+Na-2H]-	ZGOCQRKXVIGZMZ-SFQUDFHCSA-N	C25H26O4	CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)/C)C	6-prenylated flavones	191.0546712
6-Geranylchrysin|C11574	435.1813095	-1	[M+HCOO]-	ZGOCQRKXVIGZMZ-SFQUDFHCSA-N	C25H26O4	CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)/C)C	6-prenylated flavones	191.3253999
8-Geranylchrysin|C11575	389.1758095	-1	[M-H]-	LUWBCNVXYBOLTM-SFQUDFHCSA-N	C25H26O4	CC(=CCC/C(=C/CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O)/C)C	8-prenylated flavones	191.6586267
8-Geranylchrysin|C11575	411.1578095	-1	[M+Na-2H]-	LUWBCNVXYBOLTM-SFQUDFHCSA-N	C25H26O4	CC(=CCC/C(=C/CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O)/C)C	8-prenylated flavones	191.6926824
8-Geranylchrysin|C11575	435.1813095	-1	[M+HCOO]-	LUWBCNVXYBOLTM-SFQUDFHCSA-N	C25H26O4	CC(=CCC/C(=C/CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O)/C)C	8-prenylated flavones	191.9036103
6-(3,3-DMA)galangin|C11576	337.1081238	-1	[M-H]-	DLUFCWQGHRQRMG-UHFFFAOYSA-N	C20H18O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=CC=C3)O)O)C	6-prenylated flavones	180.2299978
6-(3,3-DMA)galangin|C11576	359.0901238	-1	[M+Na-2H]-	DLUFCWQGHRQRMG-UHFFFAOYSA-N	C20H18O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=CC=C3)O)O)C	6-prenylated flavones	179.7082204
6-(3,3-DMA)galangin|C11576	383.1136238	-1	[M+HCOO]-	DLUFCWQGHRQRMG-UHFFFAOYSA-N	C20H18O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=CC=C3)O)O)C	6-prenylated flavones	179.2912264
3-Methylgalangin|C11577	283.0611736	-1	[M-H]-	LYISDADPVOHJBJ-UHFFFAOYSA-N	C16H12O5	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	3-O-methylated flavonoids	164.7652126
3-Methylgalangin|C11577	305.0431736	-1	[M+Na-2H]-	LYISDADPVOHJBJ-UHFFFAOYSA-N	C16H12O5	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	3-O-methylated flavonoids	163.9721297
3-Methylgalangin|C11577	329.0666736	-1	[M+HCOO]-	LYISDADPVOHJBJ-UHFFFAOYSA-N	C16H12O5	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	3-O-methylated flavonoids	163.2329776
8-(3,3-Dimethylallyl)-3-methylgalangin|C11578	351.1237739	-1	[M-H]-	OYPUUKBKGMMPPS-UHFFFAOYSA-N	C21H20O5	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O)C	8-prenylated flavones	185.1304056
8-(3,3-Dimethylallyl)-3-methylgalangin|C11578	373.1057739	-1	[M+Na-2H]-	OYPUUKBKGMMPPS-UHFFFAOYSA-N	C21H20O5	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O)C	8-prenylated flavones	184.6819812
8-(3,3-Dimethylallyl)-3-methylgalangin|C11578	397.1292739	-1	[M+HCOO]-	OYPUUKBKGMMPPS-UHFFFAOYSA-N	C21H20O5	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O)C	8-prenylated flavones	184.3467363
8-(1,1-Dimethylallyl)-3-methylgalangin|C11579	351.1237739	-1	[M-H]-	AFLRJCXCYQMRGE-UHFFFAOYSA-N	C21H20O5	CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O	3-O-methylated flavonoids	186.3006687
8-(1,1-Dimethylallyl)-3-methylgalangin|C11579	373.1057739	-1	[M+Na-2H]-	AFLRJCXCYQMRGE-UHFFFAOYSA-N	C21H20O5	CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O	3-O-methylated flavonoids	185.8529313
8-(1,1-Dimethylallyl)-3-methylgalangin|C11579	397.1292739	-1	[M+HCOO]-	AFLRJCXCYQMRGE-UHFFFAOYSA-N	C21H20O5	CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O	3-O-methylated flavonoids	185.5151382
8-(1,1-DMA)kaempferide|C11580	367.1186885	-1	[M-H]-	ZETKATWNOCCPNF-UHFFFAOYSA-N	C21H20O6	CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O	Flavonols	189.2373149
8-(1,1-DMA)kaempferide|C11580	389.1006885	-1	[M+Na-2H]-	ZETKATWNOCCPNF-UHFFFAOYSA-N	C21H20O6	CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O	Flavonols	188.9783971
8-(1,1-DMA)kaempferide|C11580	413.1241885	-1	[M+HCOO]-	ZETKATWNOCCPNF-UHFFFAOYSA-N	C21H20O6	CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O	Flavonols	188.8506125
8-(1,1-Dimethylallyl)galangin|C11581	337.1081238	-1	[M-H]-	VEXSVXVQCSMKRX-UHFFFAOYSA-N	C20H18O5	CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O	Flavonols	181.2403317
8-(1,1-Dimethylallyl)galangin|C11581	359.0901238	-1	[M+Na-2H]-	VEXSVXVQCSMKRX-UHFFFAOYSA-N	C20H18O5	CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O	Flavonols	180.6710081
8-(1,1-Dimethylallyl)galangin|C11581	383.1136238	-1	[M+HCOO]-	VEXSVXVQCSMKRX-UHFFFAOYSA-N	C20H18O5	CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O	Flavonols	180.1967819
2-Chlorophenylhydrazine hydrochloride|C11582	176.9991537	-1	[M-H]-	ADODRSVGNHNKAT-UHFFFAOYSA-N	C6H8Cl2N2	C1=CC=C(C(=C1)NN)Cl.Cl	Phenylhydrazines	131.9055726
2-Chlorophenylhydrazine hydrochloride|C11582	198.9811537	-1	[M+Na-2H]-	ADODRSVGNHNKAT-UHFFFAOYSA-N	C6H8Cl2N2	C1=CC=C(C(=C1)NN)Cl.Cl	Phenylhydrazines	134.3174689
2-Chlorophenylhydrazine hydrochloride|C11582	223.0046537	-1	[M+HCOO]-	ADODRSVGNHNKAT-UHFFFAOYSA-N	C6H8Cl2N2	C1=CC=C(C(=C1)NN)Cl.Cl	Phenylhydrazines	137.0127486
4-Glutathionyl cyclophosphamide|C11583	564.0856762	-1	[M-H]-	CXEDBYAXQXFDHD-UHFFFAOYSA-N	C17H30Cl2N5O8PS	C1COP(=O)(NC1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N(CCCl)CCCl	Oligopeptides	206.0376392
4-Glutathionyl cyclophosphamide|C11583	586.0676762	-1	[M+Na-2H]-	CXEDBYAXQXFDHD-UHFFFAOYSA-N	C17H30Cl2N5O8PS	C1COP(=O)(NC1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N(CCCl)CCCl	Oligopeptides	207.7678038
4-Glutathionyl cyclophosphamide|C11583	610.0911762	-1	[M+HCOO]-	CXEDBYAXQXFDHD-UHFFFAOYSA-N	C17H30Cl2N5O8PS	C1COP(=O)(NC1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N(CCCl)CCCl	Oligopeptides	209.799468
4-Methylumbelliferone glucuronide|C11584	351.0721322	-1	[M-H]-	ARQXEQLMMNGFDU-JHZZJYKESA-N	C16H16O9	CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O	Coumarin glycosides	177.9119831
4-Methylumbelliferone glucuronide|C11584	373.0541322	-1	[M+Na-2H]-	ARQXEQLMMNGFDU-JHZZJYKESA-N	C16H16O9	CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O	Coumarin glycosides	177.6329608
4-Methylumbelliferone glucuronide|C11584	397.0776322	-1	[M+HCOO]-	ARQXEQLMMNGFDU-JHZZJYKESA-N	C16H16O9	CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O	Coumarin glycosides	177.4613871
4-Methylumbelliferone sulfate|C11585	254.996859	-1	[M-H]-	FUYLLJCBCKRIAL-UHFFFAOYSA-N	C10H8O6S	CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)O	Coumarins and derivatives	149.1399128
4-Methylumbelliferone sulfate|C11585	276.978859	-1	[M+Na-2H]-	FUYLLJCBCKRIAL-UHFFFAOYSA-N	C10H8O6S	CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)O	Coumarins and derivatives	148.9190289
4-Methylumbelliferone sulfate|C11585	301.002359	-1	[M+HCOO]-	FUYLLJCBCKRIAL-UHFFFAOYSA-N	C10H8O6S	CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)O	Coumarins and derivatives	148.7792831
alpha-Naphthyl-beta-D-glucuronide|C11586	319.082303	-1	[M-H]-	KEQWBZWOGRCILF-JHZZJYKESA-N	C16H16O7	C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O	Phenolic glycosides	171.5833776
alpha-Naphthyl-beta-D-glucuronide|C11586	341.064303	-1	[M+Na-2H]-	KEQWBZWOGRCILF-JHZZJYKESA-N	C16H16O7	C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O	Phenolic glycosides	171.1877592
alpha-Naphthyl-beta-D-glucuronide|C11586	365.087803	-1	[M+HCOO]-	KEQWBZWOGRCILF-JHZZJYKESA-N	C16H16O7	C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O	Phenolic glycosides	170.8801875
BQ 123|C11587	609.304198	-1	[M-H]-	VYCMAAOURFJIHD-PJNXIOHISA-N	C31H42N6O7	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43	Oligopeptides	225.3820007
BQ 123|C11587	631.286198	-1	[M+Na-2H]-	VYCMAAOURFJIHD-PJNXIOHISA-N	C31H42N6O7	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43	Oligopeptides	228.0285809
BQ 123|C11587	655.309698	-1	[M+HCOO]-	VYCMAAOURFJIHD-PJNXIOHISA-N	C31H42N6O7	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43	Oligopeptides	231.0628397
cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol|C11588	183.066259	-1	[M-H]-	RKDFGWAXBBGKMR-IONNQARKSA-N	C9H12O4	C1=C[C@@H]([C@@H](C(=C1)CCC(=O)O)O)O	1,2-diols	138.8612013
cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol|C11588	205.048259	-1	[M+Na-2H]-	RKDFGWAXBBGKMR-IONNQARKSA-N	C9H12O4	C1=C[C@@H]([C@@H](C(=C1)CCC(=O)O)O)O	1,2-diols	139.735287
cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol|C11588	229.071759	-1	[M+HCOO]-	RKDFGWAXBBGKMR-IONNQARKSA-N	C9H12O4	C1=C[C@@H]([C@@H](C(=C1)CCC(=O)O)O)O	1,2-diols	140.774977
BQ 518|C11589	649.2449689	-1	[M-H]-	KXUDUVUGZWJNHV-QEXRHJMMSA-N	C32H38N6O7S	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C3=CC=CS3)CC(=O)O)CC4=CNC5=CC=CC=C54	Oligopeptides	223.071253
BQ 518|C11589	671.2269689	-1	[M+Na-2H]-	KXUDUVUGZWJNHV-QEXRHJMMSA-N	C32H38N6O7S	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C3=CC=CS3)CC(=O)O)CC4=CNC5=CC=CC=C54	Oligopeptides	225.7128109
BQ 518|C11589	695.2504689	-1	[M+HCOO]-	KXUDUVUGZWJNHV-QEXRHJMMSA-N	C32H38N6O7S	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C3=CC=CS3)CC(=O)O)CC4=CNC5=CC=CC=C54	Oligopeptides	228.7351566
Beauvericin|C11590	782.4021809	-1	[M-H]-	GYSCAQFHASJXRS-UHFFFAOYSA-N	C45H57N3O9	CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C	Cyclic depsipeptides	261.0686175
Beauvericin|C11590	804.3841809	-1	[M+Na-2H]-	GYSCAQFHASJXRS-UHFFFAOYSA-N	C45H57N3O9	CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C	Cyclic depsipeptides	265.541158
Beauvericin|C11590	828.4076809	-1	[M+HCOO]-	GYSCAQFHASJXRS-UHFFFAOYSA-N	C45H57N3O9	CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C	Cyclic depsipeptides	270.5213174
DIDS|C11591	452.9348701	-1	[M-H]-	YSCNMFDFYJUPEF-OWOJBTEDSA-N	C16H10N2O6S4	C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O	Sulfonated stilbenes	188.4039924
DIDS|C11591	474.9168701	-1	[M+Na-2H]-	YSCNMFDFYJUPEF-OWOJBTEDSA-N	C16H10N2O6S4	C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O	Sulfonated stilbenes	188.6259582
DIDS|C11591	498.9403701	-1	[M+HCOO]-	YSCNMFDFYJUPEF-OWOJBTEDSA-N	C16H10N2O6S4	C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O	Sulfonated stilbenes	189.0167864
Diethyl pyrocarbonate|C11592	161.0455235	-1	[M-H]-	FFYPMLJYZAEMQB-UHFFFAOYSA-N	C6H10O5	CCOC(=O)OC(=O)OCC	Organic carbonic acids and derivatives	133.8859796
Diethyl pyrocarbonate|C11592	183.0275235	-1	[M+Na-2H]-	FFYPMLJYZAEMQB-UHFFFAOYSA-N	C6H10O5	CCOC(=O)OC(=O)OCC	Organic carbonic acids and derivatives	135.8706946
Diethyl pyrocarbonate|C11592	207.0510235	-1	[M+HCOO]-	FFYPMLJYZAEMQB-UHFFFAOYSA-N	C6H10O5	CCOC(=O)OC(=O)OCC	Organic carbonic acids and derivatives	138.1019123
E3040|C11593	298.1019333	-1	[M-H]-	IONAQTGMWFXHIX-UHFFFAOYSA-N	C16H17N3OS	CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3	Benzothiazoles	174.3837501
E3040|C11593	320.0839333	-1	[M+Na-2H]-	IONAQTGMWFXHIX-UHFFFAOYSA-N	C16H17N3OS	CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3	Benzothiazoles	173.9944521
E3040|C11593	344.1074333	-1	[M+HCOO]-	IONAQTGMWFXHIX-UHFFFAOYSA-N	C16H17N3OS	CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3	Benzothiazoles	173.700902
E3040 sulfate|C11594	378.0587482	-1	[M-H]-	LPZDTQCWCMPFND-UHFFFAOYSA-N	C16H17N3O4S2	CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3	Arylsulfates	185.5994424
E3040 sulfate|C11594	400.0407482	-1	[M+Na-2H]-	LPZDTQCWCMPFND-UHFFFAOYSA-N	C16H17N3O4S2	CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3	Arylsulfates	185.4521552
E3040 sulfate|C11594	424.0642482	-1	[M+HCOO]-	LPZDTQCWCMPFND-UHFFFAOYSA-N	C16H17N3O4S2	CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3	Arylsulfates	185.4338752
E3040 glucuronide|C11595	474.1340213	-1	[M-H]-	RJBKVKVYNJTHJS-DQSYDGHTSA-N	C22H25N3O7S	CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4	Phenolic glycosides	208.3967708
E3040 glucuronide|C11595	496.1160213	-1	[M+Na-2H]-	RJBKVKVYNJTHJS-DQSYDGHTSA-N	C22H25N3O7S	CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4	Phenolic glycosides	209.2206971
E3040 glucuronide|C11595	520.1395213	-1	[M+HCOO]-	RJBKVKVYNJTHJS-DQSYDGHTSA-N	C22H25N3O7S	CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4	Phenolic glycosides	210.2764444
FMLP|C11596	436.1911423	-1	[M-H]-	PRQROPMIIGLWRP-BZSNNMDCSA-N	C21H31N3O5S	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC=O	Oligopeptides	195.6935841
FMLP|C11596	458.1731423	-1	[M+Na-2H]-	PRQROPMIIGLWRP-BZSNNMDCSA-N	C21H31N3O5S	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC=O	Oligopeptides	197.0101338
FMLP|C11596	482.1966423	-1	[M+HCOO]-	PRQROPMIIGLWRP-BZSNNMDCSA-N	C21H31N3O5S	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC=O	Oligopeptides	198.5971163
Grepafloxacin glucuronide|C11597	534.189308	-1	[M-H]-	XFRNDEMKHRYQIZ-NWHISXNDSA-N	C25H30FN3O9	CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5CC5)C)F	O-glucuronides	210.5117262
Grepafloxacin glucuronide|C11597	556.171308	-1	[M+Na-2H]-	XFRNDEMKHRYQIZ-NWHISXNDSA-N	C25H30FN3O9	CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5CC5)C)F	O-glucuronides	211.8550188
Grepafloxacin glucuronide|C11597	580.194808	-1	[M+HCOO]-	XFRNDEMKHRYQIZ-NWHISXNDSA-N	C25H30FN3O9	CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5CC5)C)F	O-glucuronides	213.4738315
Hydroxylamine hydrochloride|C11598	67.99084146	-1	[M-H]-	WTDHULULXKLSOZ-UHFFFAOYSA-N	ClH4NO	NO.Cl	Halogen hydrides	246.39977
Hydroxylamine hydrochloride|C11598	89.97284146	-1	[M+Na-2H]-	WTDHULULXKLSOZ-UHFFFAOYSA-N	ClH4NO	NO.Cl	Halogen hydrides	257.1704655
Hydroxylamine hydrochloride|C11598	113.9963415	-1	[M+HCOO]-	WTDHULULXKLSOZ-UHFFFAOYSA-N	ClH4NO	NO.Cl	Halogen hydrides	268.914297
IAARh123|C11599	631.0357919	-1	[M-H]-	WSXCGDISGGLKTB-FRTDBYGKSA-O	C28H19IN5O5	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH+]C(=O)C4=C(C(=C(C=C4)N=[N+]=[N-])[125I])O)C=C3OC5=C2C=CC(=C5)N	NA	223.6102177
IAARh123|C11599	653.0177919	-1	[M+Na-2H]-	WSXCGDISGGLKTB-FRTDBYGKSA-O	C28H19IN5O5	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH+]C(=O)C4=C(C(=C(C=C4)N=[N+]=[N-])[125I])O)C=C3OC5=C2C=CC(=C5)N	NA	225.2031116
IAARh123|C11599	677.0412919	-1	[M+HCOO]-	WSXCGDISGGLKTB-FRTDBYGKSA-O	C28H19IN5O5	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH+]C(=O)C4=C(C(=C(C=C4)N=[N+]=[N-])[125I])O)C=C3OC5=C2C=CC(=C5)N	NA	227.0887055
IACI|C11600	597.1116369	-1	[M-H]-	VWFWJPJMAFRNET-MQWMPURMSA-N	C26H27IN6O3	CC[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=CC=C(C4=NC=C3)NC(=O)C5=CC(=C(C=C5O)N=[N+]=[N-])[125I])O	Cinchona alkaloids	223.1083068
IACI|C11600	619.0936369	-1	[M+Na-2H]-	VWFWJPJMAFRNET-MQWMPURMSA-N	C26H27IN6O3	CC[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=CC=C(C4=NC=C3)NC(=O)C5=CC(=C(C=C5O)N=[N+]=[N-])[125I])O	Cinchona alkaloids	225.2677196
IACI|C11600	643.1171369	-1	[M+HCOO]-	VWFWJPJMAFRNET-MQWMPURMSA-N	C26H27IN6O3	CC[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=CC=C(C4=NC=C3)NC(=O)C5=CC(=C(C=C5O)N=[N+]=[N-])[125I])O	Cinchona alkaloids	227.777153
LDS-751|C11601	433.0994061	-1	[M-H]-	FWTLKTVVDHEQMM-UHFFFAOYSA-M	C21H23ClN2O4S	CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O	Benzothiazoles	197.8101743
LDS-751|C11601	455.0814061	-1	[M+Na-2H]-	FWTLKTVVDHEQMM-UHFFFAOYSA-M	C21H23ClN2O4S	CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O	Benzothiazoles	198.4543858
LDS-751|C11601	479.1049061	-1	[M+HCOO]-	FWTLKTVVDHEQMM-UHFFFAOYSA-M	C21H23ClN2O4S	CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O	Benzothiazoles	199.308909
MC-207,110|C11602	445.2357244	-1	[M-H]-	ZNHUFUZDUQRKBB-VXKWHMMOSA-N	C25H30N6O2	C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2)N	Dipeptides	200.6650658
MC-207,110|C11602	467.2177244	-1	[M+Na-2H]-	ZNHUFUZDUQRKBB-VXKWHMMOSA-N	C25H30N6O2	C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2)N	Dipeptides	201.6372836
MC-207,110|C11602	491.2412244	-1	[M+HCOO]-	ZNHUFUZDUQRKBB-VXKWHMMOSA-N	C25H30N6O2	C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2)N	Dipeptides	202.852141
Monochloro-monoglutathionyl melphalan|C11603	574.174362	-1	[M-H]-	FVSFUWLXGAPZDK-RGBJRUIASA-N	C23H34ClN5O8S	C1=CC(=CC=C1CC(C(=O)O)N)N(CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl	Oligopeptides	214.5451326
Monochloro-monoglutathionyl melphalan|C11603	596.156362	-1	[M+Na-2H]-	FVSFUWLXGAPZDK-RGBJRUIASA-N	C23H34ClN5O8S	C1=CC(=CC=C1CC(C(=O)O)N)N(CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl	Oligopeptides	216.9311683
Monochloro-monoglutathionyl melphalan|C11603	620.179862	-1	[M+HCOO]-	FVSFUWLXGAPZDK-RGBJRUIASA-N	C23H34ClN5O8S	C1=CC(=CC=C1CC(C(=O)O)N)N(CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl	Oligopeptides	219.6820439
N-tert-Butyloxycarbonyl-deacetyl-leupeptin|C11604	483.3300189	-1	[M-H]-	DBKWAMISRGINGJ-ABHNRTSZSA-N	C23H44N6O5	CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)OC(C)(C)C	Dipeptides	209.6403534
N-tert-Butyloxycarbonyl-deacetyl-leupeptin|C11604	505.3120189	-1	[M+Na-2H]-	DBKWAMISRGINGJ-ABHNRTSZSA-N	C23H44N6O5	CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)OC(C)(C)C	Dipeptides	212.1902701
N-tert-Butyloxycarbonyl-deacetyl-leupeptin|C11604	529.3355189	-1	[M+HCOO]-	DBKWAMISRGINGJ-ABHNRTSZSA-N	C23H44N6O5	CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)OC(C)(C)C	Dipeptides	215.1222239
NAc-DNP-Cys|C11605	328.0244708	-1	[M-H]-	DKCMLZRPNSABAR-QMMMGPOBSA-N	C11H11N3O7S	CC(=O)N[C@@H](CSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O	N-acyl-L-alpha-amino acids	165.6117026
NAc-DNP-Cys|C11605	350.0064708	-1	[M+Na-2H]-	DKCMLZRPNSABAR-QMMMGPOBSA-N	C11H11N3O7S	CC(=O)N[C@@H](CSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O	N-acyl-L-alpha-amino acids	165.3616208
NAc-DNP-Cys|C11605	374.0299708	-1	[M+HCOO]-	DKCMLZRPNSABAR-QMMMGPOBSA-N	C11H11N3O7S	CC(=O)N[C@@H](CSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O	N-acyl-L-alpha-amino acids	165.20372
NAc-FnorLRF-amide|C11606	621.3518169	-1	[M-H]-	GPNWSJNNYYTLLQ-UHFFFAOYSA-N	C32H46N8O5	CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C	Oligopeptides	230.1274026
NAc-FnorLRF-amide|C11606	643.3338169	-1	[M+Na-2H]-	GPNWSJNNYYTLLQ-UHFFFAOYSA-N	C32H46N8O5	CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C	Oligopeptides	233.3294939
NAc-FnorLRF-amide|C11606	667.3573169	-1	[M+HCOO]-	GPNWSJNNYYTLLQ-UHFFFAOYSA-N	C32H46N8O5	CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C	Oligopeptides	236.965349
N-Acetyl-leu-leu-leu-leu-leu-tyr-amide|C11607	786.5134627	-1	[M-H]-	PKAUOYHYQUVDTL-UHFFFAOYSA-N	C41H69N7O8	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	248.2390859
N-Acetyl-leu-leu-leu-leu-leu-tyr-amide|C11607	808.4954627	-1	[M+Na-2H]-	PKAUOYHYQUVDTL-UHFFFAOYSA-N	C41H69N7O8	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	254.0785444
N-Acetyl-leu-leu-leu-leu-leu-tyr-amide|C11607	832.5189627	-1	[M+HCOO]-	PKAUOYHYQUVDTL-UHFFFAOYSA-N	C41H69N7O8	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C	Oligopeptides	260.5265863
Nafenopin glucuronide|C11608	485.1816828	-1	[M-H]-	JGFJGYHYYUXOAR-OWOUXODFSA-N	C26H30O9	CC(C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)C3CCCC4=CC=CC=C34	O-glucuronides	208.5736892
Nafenopin glucuronide|C11608	507.1636828	-1	[M+Na-2H]-	JGFJGYHYYUXOAR-OWOUXODFSA-N	C26H30O9	CC(C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)C3CCCC4=CC=CC=C34	O-glucuronides	209.789899
Nafenopin glucuronide|C11608	531.1871828	-1	[M+HCOO]-	JGFJGYHYYUXOAR-OWOUXODFSA-N	C26H30O9	CC(C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)C3CCCC4=CC=CC=C34	O-glucuronides	211.2760825
Nigericin|C11609	723.4688635	-1	[M-H]-	DANUORFCFTYTSZ-SJSJOXFOSA-N	C40H68O11	C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC	Ketals	257.8935559
Nigericin|C11609	745.4508635	-1	[M+Na-2H]-	DANUORFCFTYTSZ-SJSJOXFOSA-N	C40H68O11	C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC	Ketals	264.5250504
Nigericin|C11609	769.4743635	-1	[M+HCOO]-	DANUORFCFTYTSZ-SJSJOXFOSA-N	C40H68O11	C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC	Ketals	271.8690413
Pepsinostreptin|C11610	670.439629	-1	[M-H]-	QNPQJKICJQEMBY-DAOOESDTSA-N	C33H61N5O9	C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C)C)O	Hybrid peptides	241.2036995
Pepsinostreptin|C11610	692.421629	-1	[M+Na-2H]-	QNPQJKICJQEMBY-DAOOESDTSA-N	C33H61N5O9	C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C)C)O	Hybrid peptides	246.1346822
Pepsinostreptin|C11610	716.445129	-1	[M+HCOO]-	QNPQJKICJQEMBY-DAOOESDTSA-N	C33H61N5O9	C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C)C)O	Hybrid peptides	251.6353176
Pristinamycin IA|C11615	865.3889904	-1	[M-H]-	YGXCETJZBDTKRY-UHFFFAOYSA-N	C45H54N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C	Cyclic depsipeptides	243.2766443
Pristinamycin IA|C11615	887.3709904	-1	[M+Na-2H]-	YGXCETJZBDTKRY-UHFFFAOYSA-N	C45H54N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C	Cyclic depsipeptides	248.1259734
Pristinamycin IA|C11615	911.3944904	-1	[M+HCOO]-	YGXCETJZBDTKRY-UHFFFAOYSA-N	C45H54N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C	Cyclic depsipeptides	253.4825839
Pristinamycin IB|C11616	851.3733403	-1	[M-H]-	PCOXSOQWQVRJCH-UHFFFAOYSA-N	C44H52N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)NC)C	Cyclic depsipeptides	242.4225438
Pristinamycin IB|C11616	873.3553403	-1	[M+Na-2H]-	PCOXSOQWQVRJCH-UHFFFAOYSA-N	C44H52N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)NC)C	Cyclic depsipeptides	247.0908025
Pristinamycin IB|C11616	897.3788403	-1	[M+HCOO]-	PCOXSOQWQVRJCH-UHFFFAOYSA-N	C44H52N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)NC)C	Cyclic depsipeptides	252.25742
Pristinamycin IC|C11617	851.3733403	-1	[M-H]-	BYRKDHSWMQLYJB-UHFFFAOYSA-N	C44H52N8O10	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)O1)C4=CC=CC=C4)CC5=CC=C(C=C5)N(C)C)C)C)NC(=O)C6=C(C=CC=N6)O	Cyclic depsipeptides	244.0757002
Pristinamycin IC|C11617	873.3553403	-1	[M+Na-2H]-	BYRKDHSWMQLYJB-UHFFFAOYSA-N	C44H52N8O10	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)O1)C4=CC=CC=C4)CC5=CC=C(C=C5)N(C)C)C)C)NC(=O)C6=C(C=CC=N6)O	Cyclic depsipeptides	248.8132833
Pristinamycin IC|C11617	897.3788403	-1	[M+HCOO]-	BYRKDHSWMQLYJB-UHFFFAOYSA-N	C44H52N8O10	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)O1)C4=CC=CC=C4)CC5=CC=C(C=C5)N(C)C)C)C)NC(=O)C6=C(C=CC=N6)O	Cyclic depsipeptides	254.0535351
Puromycin dihydrochloride|C11618	542.1690727	-1	[M-H]-	MKSVFGKWZLUTTO-USYAMCSGSA-N	C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H](C([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O.Cl.Cl	Purine 3'-deoxyribonucleosides	222.408225
Puromycin dihydrochloride|C11618	564.1510727	-1	[M+Na-2H]-	MKSVFGKWZLUTTO-USYAMCSGSA-N	C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H](C([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O.Cl.Cl	Purine 3'-deoxyribonucleosides	224.5899024
Puromycin dihydrochloride|C11618	588.1745727	-1	[M+HCOO]-	MKSVFGKWZLUTTO-USYAMCSGSA-N	C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H](C([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O.Cl.Cl	Purine 3'-deoxyribonucleosides	227.1185418
Spectinomycin dihydrochloride|C11619	403.1044067	-1	[M-H]-	FOGDPGQSHLLYIK-XYQGXRRISA-N	C14H26Cl2N2O7	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.Cl.Cl	1,4-dioxanes	190.8415949
Spectinomycin dihydrochloride|C11619	425.0864067	-1	[M+Na-2H]-	FOGDPGQSHLLYIK-XYQGXRRISA-N	C14H26Cl2N2O7	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.Cl.Cl	1,4-dioxanes	191.6443764
Spectinomycin dihydrochloride|C11619	449.1099067	-1	[M+HCOO]-	FOGDPGQSHLLYIK-XYQGXRRISA-N	C14H26Cl2N2O7	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.Cl.Cl	1,4-dioxanes	192.6551557
Syringetin|C11620	345.0615675	-1	[M-H]-	UZMAPBJVXOGOFT-UHFFFAOYSA-N	C17H14O8	COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	179.0708863
Syringetin|C11620	367.0435675	-1	[M+Na-2H]-	UZMAPBJVXOGOFT-UHFFFAOYSA-N	C17H14O8	COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	178.6339989
Syringetin|C11620	391.0670675	-1	[M+HCOO]-	UZMAPBJVXOGOFT-UHFFFAOYSA-N	C17H14O8	COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	178.2973148
Tectochrysin|C11621	267.066259	-1	[M-H]-	IRZVHDLBAYNPCT-UHFFFAOYSA-N	C16H12O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O	7-O-methylated flavonoids	162.3929417
Tectochrysin|C11621	289.048259	-1	[M+Na-2H]-	IRZVHDLBAYNPCT-UHFFFAOYSA-N	C16H12O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O	7-O-methylated flavonoids	161.6062714
Tectochrysin|C11621	313.071759	-1	[M+HCOO]-	IRZVHDLBAYNPCT-UHFFFAOYSA-N	C16H12O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O	7-O-methylated flavonoids	160.8720558
Tetramethylrosamine|C11622	390.1504163	-1	[M-H]-	XUDZMIGAJMGETI-UHFFFAOYSA-N	C24H24ClN2O	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=C(C=C4)CCl	Xanthenes	199.5952035
Tetramethylrosamine|C11622	412.1324163	-1	[M+Na-2H]-	XUDZMIGAJMGETI-UHFFFAOYSA-N	C24H24ClN2O	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=C(C=C4)CCl	Xanthenes	199.6778599
Tetramethylrosamine|C11622	436.1559163	-1	[M+HCOO]-	XUDZMIGAJMGETI-UHFFFAOYSA-N	C24H24ClN2O	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=C(C=C4)CCl	Xanthenes	199.9207465
Vinblastine sulfate|C11626	907.3804595	-1	[M-H]-	KDQAABAKXDWYSZ-JKDPCDLQSA-N	C46H60N4O13S	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	Vinca alkaloids	256.5373793
Vinblastine sulfate|C11626	929.3624595	-1	[M+Na-2H]-	KDQAABAKXDWYSZ-JKDPCDLQSA-N	C46H60N4O13S	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	Vinca alkaloids	262.2810473
Vinblastine sulfate|C11626	953.3859595	-1	[M+HCOO]-	KDQAABAKXDWYSZ-JKDPCDLQSA-N	C46H60N4O13S	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	Vinca alkaloids	268.607289
ortho-Vanadate|C11627	113.916318	-1	[M-H]-	LSGOVYNHVSXFFJ-UHFFFAOYSA-N	O4V	[O-][V]([O-])([O-])=O	NA	122.4885232
ortho-Vanadate|C11627	135.898318	-1	[M+Na-2H]-	LSGOVYNHVSXFFJ-UHFFFAOYSA-N	O4V	[O-][V]([O-])([O-])=O	NA	128.0633989
ortho-Vanadate|C11627	159.921818	-1	[M+HCOO]-	LSGOVYNHVSXFFJ-UHFFFAOYSA-N	O4V	[O-][V]([O-])([O-])=O	NA	134.1641005
p-Aminobenzamidine dihydrochloride|C11628	206.0257028	-1	[M-H]-	GHEHNICLPWTXJC-UHFFFAOYSA-N	C7H11Cl2N3	C1=CC(=CC=C1C(=N)N)N.Cl.Cl	Aniline and substituted anilines	140.2278839
p-Aminobenzamidine dihydrochloride|C11628	228.0077028	-1	[M+Na-2H]-	GHEHNICLPWTXJC-UHFFFAOYSA-N	C7H11Cl2N3	C1=CC(=CC=C1C(=N)N)N.Cl.Cl	Aniline and substituted anilines	142.5555518
p-Aminobenzamidine dihydrochloride|C11628	252.0312028	-1	[M+HCOO]-	GHEHNICLPWTXJC-UHFFFAOYSA-N	C7H11Cl2N3	C1=CC(=CC=C1C(=N)N)N.Cl.Cl	Aniline and substituted anilines	145.1707708
omega-Carboxy-N-acetyl-LTE4|C11629	510.2166884	-1	[M-H]-	CDLXVLKWNIXANF-KNJAQYGHSA-N	C25H37NO8S	CC(=O)NC(CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)O)[C@H](CCCC(=O)O)O)C(=O)O	N-acyl-alpha amino acids	223.7940752
omega-Carboxy-N-acetyl-LTE4|C11629	532.1986884	-1	[M+Na-2H]-	CDLXVLKWNIXANF-KNJAQYGHSA-N	C25H37NO8S	CC(=O)NC(CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)O)[C@H](CCCC(=O)O)O)C(=O)O	N-acyl-alpha amino acids	227.0093627
omega-Carboxy-N-acetyl-LTE4|C11629	556.2221884	-1	[M+HCOO]-	CDLXVLKWNIXANF-KNJAQYGHSA-N	C25H37NO8S	CC(=O)NC(CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)O)[C@H](CCCC(=O)O)O)C(=O)O	N-acyl-alpha amino acids	230.688196
15,16-Dihydrobiliverdin|C11630	583.2561852	-1	[M-H]-	CGSPNIOREWHDGG-VDBYBEJGSA-N	C33H36N4O6	CC1=C(C(=O)N[C@@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(/C(=C/C4=NC(=O)C(=C4C=C)C)/N3)C)CCC(=O)O)CCC(=O)O)C)C=C	Bilirubins	243.0716763
15,16-Dihydrobiliverdin|C11630	605.2381852	-1	[M+Na-2H]-	CGSPNIOREWHDGG-VDBYBEJGSA-N	C33H36N4O6	CC1=C(C(=O)N[C@@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(/C(=C/C4=NC(=O)C(=C4C=C)C)/N3)C)CCC(=O)O)CCC(=O)O)C)C=C	Bilirubins	246.0995721
15,16-Dihydrobiliverdin|C11630	629.2616852	-1	[M+HCOO]-	CGSPNIOREWHDGG-VDBYBEJGSA-N	C33H36N4O6	CC1=C(C(=O)N[C@@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(/C(=C/C4=NC(=O)C(=C4C=C)C)/N3)C)CCC(=O)O)CCC(=O)O)C)C=C	Bilirubins	249.5697731
9-Riburonosylhypoxanthine|C11631	281.0527341	-1	[M-H]-	YALKLGGFZOUJBN-SOVPELCUSA-N	C10H10N4O6	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O	Purine nucleosides	159.3970523
9-Riburonosylhypoxanthine|C11631	303.0347341	-1	[M+Na-2H]-	YALKLGGFZOUJBN-SOVPELCUSA-N	C10H10N4O6	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O	Purine nucleosides	158.7118322
9-Riburonosylhypoxanthine|C11631	327.0582341	-1	[M+HCOO]-	YALKLGGFZOUJBN-SOVPELCUSA-N	C10H10N4O6	C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O	Purine nucleosides	158.0716327
Polyneuridine aldehyde|C11632	349.1557427	-1	[M-H]-	BRJNQOSDCDNITN-WBOATDDDSA-N	C21H22N2O3	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(C=O)C(=O)OC	Macroline alkaloids	192.7500389
Polyneuridine aldehyde|C11632	371.1377427	-1	[M+Na-2H]-	BRJNQOSDCDNITN-WBOATDDDSA-N	C21H22N2O3	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(C=O)C(=O)OC	Macroline alkaloids	192.4807657
Polyneuridine aldehyde|C11632	395.1612427	-1	[M+HCOO]-	BRJNQOSDCDNITN-WBOATDDDSA-N	C21H22N2O3	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(C=O)C(=O)OC	Macroline alkaloids	192.3361944
16-Epivellosimine|C11633	291.1502634	-1	[M-H]-	MHASSCPGKAMILD-MIOJWWSHSA-N	C19H20N2O	C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O	Macroline alkaloids	181.3447917
16-Epivellosimine|C11633	313.1322634	-1	[M+Na-2H]-	MHASSCPGKAMILD-MIOJWWSHSA-N	C19H20N2O	C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O	Macroline alkaloids	180.7258522
16-Epivellosimine|C11633	337.1557634	-1	[M+HCOO]-	MHASSCPGKAMILD-MIOJWWSHSA-N	C19H20N2O	C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O	Macroline alkaloids	180.1891287
10-Deoxysarpagine|C11635	293.1659135	-1	[M-H]-	VXTDUGOBAOLMED-GJKVQYCKSA-N	C19H22N2O	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)CO	Macroline alkaloids	182.3879657
10-Deoxysarpagine|C11635	315.1479135	-1	[M+Na-2H]-	VXTDUGOBAOLMED-GJKVQYCKSA-N	C19H22N2O	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)CO	Macroline alkaloids	181.9277305
10-Deoxysarpagine|C11635	339.1714135	-1	[M+HCOO]-	VXTDUGOBAOLMED-GJKVQYCKSA-N	C19H22N2O	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)CO	Macroline alkaloids	181.565658
7-Deoxyloganate|C11636	359.1347325	-1	[M-H]-	DSXFHNSGLYXPNG-YDYVGBNJSA-N	C16H24O9	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	181.75111
7-Deoxyloganate|C11636	381.1167325	-1	[M+Na-2H]-	DSXFHNSGLYXPNG-YDYVGBNJSA-N	C16H24O9	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	181.6770383
7-Deoxyloganate|C11636	405.1402325	-1	[M+HCOO]-	DSXFHNSGLYXPNG-YDYVGBNJSA-N	C16H24O9	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	181.7320462
3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate|C11637	389.26971	-1	[M-H]-	LNOFKAWCANXKAC-LLQZFEROSA-N	C24H38O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	199.2105227
3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate|C11637	411.25171	-1	[M+Na-2H]-	LNOFKAWCANXKAC-LLQZFEROSA-N	C24H38O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	200.4138668
3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate|C11637	435.27521	-1	[M+HCOO]-	LNOFKAWCANXKAC-LLQZFEROSA-N	C24H38O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Dihydroxy bile acids, alcohols and derivatives	201.8923499
3-Amino-2-oxopropyl phosphate|C11638	168.0067091	-1	[M-H]-	HIQNVODXENYOFK-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)COP(=O)(O)O)N	Monoalkyl phosphates	128.4998432
3-Amino-2-oxopropyl phosphate|C11638	189.9887091	-1	[M+Na-2H]-	HIQNVODXENYOFK-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)COP(=O)(O)O)N	Monoalkyl phosphates	130.7574009
3-Amino-2-oxopropyl phosphate|C11638	214.0122091	-1	[M+HCOO]-	HIQNVODXENYOFK-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)COP(=O)(O)O)N	Monoalkyl phosphates	133.2802723
Geniposide pentaacetate|C11639	597.1824707	-1	[M-H]-	LKXMXUPYWQQHNY-JPGAYEHLSA-N	C27H34O15	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CC=C3COC(=O)C)C(=CO2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C	Hexacarboxylic acids and derivatives	228.7091248
Geniposide pentaacetate|C11639	619.1644707	-1	[M+Na-2H]-	LKXMXUPYWQQHNY-JPGAYEHLSA-N	C27H34O15	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CC=C3COC(=O)C)C(=CO2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C	Hexacarboxylic acids and derivatives	230.9044322
Geniposide pentaacetate|C11639	643.1879707	-1	[M+HCOO]-	LKXMXUPYWQQHNY-JPGAYEHLSA-N	C27H34O15	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CC=C3COC(=O)C)C(=CO2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C	Hexacarboxylic acids and derivatives	233.4428983
Patrinoside|C11640	461.2028122	-1	[M-H]-	BGDMXWQJUGENQP-QPCLWJSESA-N	C21H34O11	CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Terpene glycosides	203.707696
Patrinoside|C11640	483.1848122	-1	[M+Na-2H]-	BGDMXWQJUGENQP-QPCLWJSESA-N	C21H34O11	CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Terpene glycosides	204.5766595
Patrinoside|C11640	507.2083122	-1	[M+HCOO]-	BGDMXWQJUGENQP-QPCLWJSESA-N	C21H34O11	CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Terpene glycosides	205.6780638
3',4'-Anhydrovinblastine|C11641	791.4025152	-1	[M-H]-	FFRFGVHNKJYNOV-DOVUUNBWSA-N	C46H56N4O8	CCC1=C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	Vinca alkaloids	250.4879838
3',4'-Anhydrovinblastine|C11641	813.3845152	-1	[M+Na-2H]-	FFRFGVHNKJYNOV-DOVUUNBWSA-N	C46H56N4O8	CCC1=C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	Vinca alkaloids	255.4536395
3',4'-Anhydrovinblastine|C11641	837.4080152	-1	[M+HCOO]-	FFRFGVHNKJYNOV-DOVUUNBWSA-N	C46H56N4O8	CCC1=C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	Vinca alkaloids	260.9756545
19-Hydroxytabersonine|C11642	351.1713928	-1	[M-H]-	XDGRXQNYJMQLPU-VFZBCNBRSA-N	C21H24N2O3	CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O	Plumeran-type alkaloids	191.4314671
19-Hydroxytabersonine|C11642	373.1533928	-1	[M+Na-2H]-	XDGRXQNYJMQLPU-VFZBCNBRSA-N	C21H24N2O3	CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O	Plumeran-type alkaloids	191.2230049
19-Hydroxytabersonine|C11642	397.1768928	-1	[M+HCOO]-	XDGRXQNYJMQLPU-VFZBCNBRSA-N	C21H24N2O3	CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O	Plumeran-type alkaloids	191.1395734
16-Hydroxytabersonine|C11643	351.1713928	-1	[M-H]-	FXUFRJQCBVSCRZ-ACRUOGEOSA-N	C21H24N2O3	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC	Plumeran-type alkaloids	191.7156306
16-Hydroxytabersonine|C11643	373.1533928	-1	[M+Na-2H]-	FXUFRJQCBVSCRZ-ACRUOGEOSA-N	C21H24N2O3	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC	Plumeran-type alkaloids	191.4900885
16-Hydroxytabersonine|C11643	397.1768928	-1	[M+HCOO]-	FXUFRJQCBVSCRZ-ACRUOGEOSA-N	C21H24N2O3	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC	Plumeran-type alkaloids	191.3892543
Lamiide|C11644	421.1351265	-1	[M-H]-	VFYACENSDOLJGQ-SNONCDODSA-N	C17H26O12	C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Iridoid O-glycosides	195.3073097
Lamiide|C11644	443.1171265	-1	[M+Na-2H]-	VFYACENSDOLJGQ-SNONCDODSA-N	C17H26O12	C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Iridoid O-glycosides	195.2499448
Lamiide|C11644	467.1406265	-1	[M+HCOO]-	VFYACENSDOLJGQ-SNONCDODSA-N	C17H26O12	C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O	Iridoid O-glycosides	195.3333117
Lamioside|C11645	419.1558619	-1	[M-H]-	KPUSIQDGYABESP-CJHMEAONSA-N	C18H28O11	CC1=CO[C@H]([C@H]2[C@@]1([C@@H](C[C@]2(C)OC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	196.1416863
Lamioside|C11645	441.1378619	-1	[M+Na-2H]-	KPUSIQDGYABESP-CJHMEAONSA-N	C18H28O11	CC1=CO[C@H]([C@H]2[C@@]1([C@@H](C[C@]2(C)OC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	196.4295075
Lamioside|C11645	465.1613619	-1	[M+HCOO]-	KPUSIQDGYABESP-CJHMEAONSA-N	C18H28O11	CC1=CO[C@H]([C@H]2[C@@]1([C@@H](C[C@]2(C)OC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	196.8886555
Deoxyloganin tetraacetate|C11646	541.1926414	-1	[M-H]-	YAAQITKFMRGHMP-JKYGLUIKSA-N	C25H34O13	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	217.593309
Deoxyloganin tetraacetate|C11646	563.1746414	-1	[M+Na-2H]-	YAAQITKFMRGHMP-JKYGLUIKSA-N	C25H34O13	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	219.4191885
Deoxyloganin tetraacetate|C11646	587.1981414	-1	[M+HCOO]-	YAAQITKFMRGHMP-JKYGLUIKSA-N	C25H34O13	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	221.5596398
Deoxyloganic acid tetraacetate|C11647	527.1769913	-1	[M-H]-	HFOBQUGXWUWGIR-PBVDINMUSA-N	C24H32O13	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	214.0130451
Deoxyloganic acid tetraacetate|C11647	549.1589913	-1	[M+Na-2H]-	HFOBQUGXWUWGIR-PBVDINMUSA-N	C24H32O13	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	215.5306867
Deoxyloganic acid tetraacetate|C11647	573.1824913	-1	[M+HCOO]-	HFOBQUGXWUWGIR-PBVDINMUSA-N	C24H32O13	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	217.3355122
8-Epiiridotrial glucoside|C11652	343.1398179	-1	[M-H]-	MRIFZKMKTDPBHR-XLOWEYQUSA-N	C16H24O8	C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	179.5769328
8-Epiiridotrial glucoside|C11652	365.1218179	-1	[M+Na-2H]-	MRIFZKMKTDPBHR-XLOWEYQUSA-N	C16H24O8	C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	179.4880972
8-Epiiridotrial glucoside|C11652	389.1453179	-1	[M+HCOO]-	MRIFZKMKTDPBHR-XLOWEYQUSA-N	C16H24O8	C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	179.5247405
Tarennoside|C11654	357.1190825	-1	[M-H]-	CSSBAEZXGJABKW-SWZHBTMOSA-N	C16H22O9	C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=O)CO	Iridoid O-glycosides	180.9412968
Tarennoside|C11654	379.1010825	-1	[M+Na-2H]-	CSSBAEZXGJABKW-SWZHBTMOSA-N	C16H22O9	C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=O)CO	Iridoid O-glycosides	180.6043867
Tarennoside|C11654	403.1245825	-1	[M+HCOO]-	CSSBAEZXGJABKW-SWZHBTMOSA-N	C16H22O9	C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=O)CO	Iridoid O-glycosides	180.3712746
Asperuloside tetraacetate|C11655	581.1511705	-1	[M-H]-	PNJMLKLECQXAHQ-GGHIHTNXSA-N	C26H30O15	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H]4[C@H](C=C3COC(=O)C)OC(=O)C4=CO2)OC(=O)C)OC(=O)C)OC(=O)C	Hexacarboxylic acids and derivatives	222.9437611
Asperuloside tetraacetate|C11655	603.1331705	-1	[M+Na-2H]-	PNJMLKLECQXAHQ-GGHIHTNXSA-N	C26H30O15	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H]4[C@H](C=C3COC(=O)C)OC(=O)C4=CO2)OC(=O)C)OC(=O)C)OC(=O)C	Hexacarboxylic acids and derivatives	224.6478056
Asperuloside tetraacetate|C11655	627.1566705	-1	[M+HCOO]-	PNJMLKLECQXAHQ-GGHIHTNXSA-N	C26H30O15	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H]4[C@H](C=C3COC(=O)C)OC(=O)C4=CO2)OC(=O)C)OC(=O)C)OC(=O)C	Hexacarboxylic acids and derivatives	226.6531287
8-Epiiridodial glucoside|C11656	329.1605534	-1	[M-H]-	UKWQRDBDDIGHEQ-XLOWEYQUSA-N	C16H26O7	C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	177.7788971
8-Epiiridodial glucoside|C11656	351.1425534	-1	[M+Na-2H]-	UKWQRDBDDIGHEQ-XLOWEYQUSA-N	C16H26O7	C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	177.8929883
8-Epiiridodial glucoside|C11656	375.1660534	-1	[M+HCOO]-	UKWQRDBDDIGHEQ-XLOWEYQUSA-N	C16H26O7	C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	178.1491594
Iridodial glucoside tetraacetate|C11657	497.2028122	-1	[M-H]-	WRILMBKQMSIVJG-CUBFQIDASA-N	C24H34O11	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	210.3830615
Iridodial glucoside tetraacetate|C11657	519.1848122	-1	[M+Na-2H]-	WRILMBKQMSIVJG-CUBFQIDASA-N	C24H34O11	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	211.8498239
Iridodial glucoside tetraacetate|C11657	543.2083122	-1	[M+HCOO]-	WRILMBKQMSIVJG-CUBFQIDASA-N	C24H34O11	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	213.5995553
10-Hydroxyloganin|C11659	405.1402119	-1	[M-H]-	GTEDLLYKAJRTNK-UMHDANERSA-N	C17H26O11	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	191.5533908
10-Hydroxyloganin|C11659	427.1222119	-1	[M+Na-2H]-	GTEDLLYKAJRTNK-UMHDANERSA-N	C17H26O11	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	191.4563302
10-Hydroxyloganin|C11659	451.1457119	-1	[M+HCOO]-	GTEDLLYKAJRTNK-UMHDANERSA-N	C17H26O11	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	191.4945974
10-Hydroxymorroniside|C11660	421.1351265	-1	[M-H]-	LFIATFJGPFQPKL-YSPGLLNDSA-N	C17H26O12	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(O[C@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	194.0730369
10-Hydroxymorroniside|C11660	443.1171265	-1	[M+Na-2H]-	LFIATFJGPFQPKL-YSPGLLNDSA-N	C17H26O12	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(O[C@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	193.9717967
10-Hydroxymorroniside|C11660	467.1406265	-1	[M+HCOO]-	LFIATFJGPFQPKL-YSPGLLNDSA-N	C17H26O12	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(O[C@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	O-glycosyl compounds	194.0074433
7-Epiloganin tetraacetate|C11662	557.187556	-1	[M-H]-	WZCFCKSAJWMDCC-QXKHIQGTSA-N	C25H34O14	C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O	Iridoid O-glycosides	221.2317806
7-Epiloganin tetraacetate|C11662	579.169556	-1	[M+Na-2H]-	WZCFCKSAJWMDCC-QXKHIQGTSA-N	C25H34O14	C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O	Iridoid O-glycosides	223.1092644
7-Epiloganin tetraacetate|C11662	603.193056	-1	[M+HCOO]-	WZCFCKSAJWMDCC-QXKHIQGTSA-N	C25H34O14	C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O	Iridoid O-glycosides	225.3053869
Loganin pentaacetate|C11663	599.1981207	-1	[M-H]-	AEJMLRVPTZEQEF-HISSRJBZSA-N	C27H36O15	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Hexacarboxylic acids and derivatives	229.1927742
Loganin pentaacetate|C11663	621.1801207	-1	[M+Na-2H]-	AEJMLRVPTZEQEF-HISSRJBZSA-N	C27H36O15	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Hexacarboxylic acids and derivatives	231.5259683
Loganin pentaacetate|C11663	645.2036207	-1	[M+HCOO]-	AEJMLRVPTZEQEF-HISSRJBZSA-N	C27H36O15	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Hexacarboxylic acids and derivatives	234.2144013
10-Deoxygeniposide tetraacetate|C11664	539.1769913	-1	[M-H]-	MNFADCCGRFHLCI-IFULQXDOSA-N	C25H32O13	CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	218.1401334
10-Deoxygeniposide tetraacetate|C11664	561.1589913	-1	[M+Na-2H]-	MNFADCCGRFHLCI-IFULQXDOSA-N	C25H32O13	CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	219.8683372
10-Deoxygeniposide tetraacetate|C11664	585.1824913	-1	[M+HCOO]-	MNFADCCGRFHLCI-IFULQXDOSA-N	C25H32O13	CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	221.9018827
7-Deoxygardoside metyl ester tetraacetate|C11665	539.1769913	-1	[M-H]-	ZTIZYRTUEIGISK-IFULQXDOSA-N	C25H32O13	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CCC3=C)C(=CO2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C	Pentacarboxylic acids and derivatives	217.3253229
7-Deoxygardoside metyl ester tetraacetate|C11665	561.1589913	-1	[M+Na-2H]-	ZTIZYRTUEIGISK-IFULQXDOSA-N	C25H32O13	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CCC3=C)C(=CO2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C	Pentacarboxylic acids and derivatives	219.0240876
7-Deoxygardoside metyl ester tetraacetate|C11665	585.1824913	-1	[M+HCOO]-	ZTIZYRTUEIGISK-IFULQXDOSA-N	C25H32O13	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CCC3=C)C(=CO2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C	Pentacarboxylic acids and derivatives	221.0257997
11-Hydroxyiridodial glucoside pentaacetate|C11666	555.2082915	-1	[M-H]-	LMOCIFYNGJTLCQ-NALAVQKMSA-N	C26H36O13	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	219.4024514
11-Hydroxyiridodial glucoside pentaacetate|C11666	577.1902915	-1	[M+Na-2H]-	LMOCIFYNGJTLCQ-NALAVQKMSA-N	C26H36O13	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	221.4754461
11-Hydroxyiridodial glucoside pentaacetate|C11666	601.2137915	-1	[M+HCOO]-	LMOCIFYNGJTLCQ-NALAVQKMSA-N	C26H36O13	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Iridoid O-glycosides	223.8848726
7-Dehydrologanin tetraacetate|C11668	555.171906	-1	[M-H]-	WXNZYXJASJZABT-SIDXAJJHSA-N	C25H32O14	C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC	Iridoid O-glycosides	220.8628912
7-Dehydrologanin tetraacetate|C11668	577.153906	-1	[M+Na-2H]-	WXNZYXJASJZABT-SIDXAJJHSA-N	C25H32O14	C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC	Iridoid O-glycosides	222.6403316
7-Dehydrologanin tetraacetate|C11668	601.177406	-1	[M+HCOO]-	WXNZYXJASJZABT-SIDXAJJHSA-N	C25H32O14	C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC	Iridoid O-glycosides	224.7269964
Deutzioside pentaacetate|C11669	555.171906	-1	[M-H]-	CZTGVICQDJFDKK-OIQLKJBESA-N	C25H32O14	CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Pentacarboxylic acids and derivatives	219.1891268
Deutzioside pentaacetate|C11669	577.153906	-1	[M+Na-2H]-	CZTGVICQDJFDKK-OIQLKJBESA-N	C25H32O14	CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Pentacarboxylic acids and derivatives	220.8620266
Deutzioside pentaacetate|C11669	601.177406	-1	[M+HCOO]-	CZTGVICQDJFDKK-OIQLKJBESA-N	C25H32O14	CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	Pentacarboxylic acids and derivatives	222.8352157
Deutzioside|C11671	345.1190825	-1	[M-H]-	QSOURIMNVDBNHL-HJJINUIOSA-N	C15H22O9	CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	179.1094189
Deutzioside|C11671	367.1010825	-1	[M+Na-2H]-	QSOURIMNVDBNHL-HJJINUIOSA-N	C15H22O9	CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	178.6228051
Deutzioside|C11671	391.1245825	-1	[M+HCOO]-	QSOURIMNVDBNHL-HJJINUIOSA-N	C15H22O9	CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	178.2238843
10-Deoxygeniposidic acid|C11672	357.1190825	-1	[M-H]-	HOKQPTUPMSNUAF-OGJQONSISA-N	C16H22O9	CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	180.7393833
10-Deoxygeniposidic acid|C11672	379.1010825	-1	[M+Na-2H]-	HOKQPTUPMSNUAF-OGJQONSISA-N	C16H22O9	CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	180.6183654
10-Deoxygeniposidic acid|C11672	403.1245825	-1	[M+HCOO]-	HOKQPTUPMSNUAF-OGJQONSISA-N	C16H22O9	CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	Iridoid O-glycosides	180.6207353
Geniposidic acid|C11673	373.1139971	-1	[M-H]-	ZJDOESGVOWAULF-OGJQONSISA-N	C16H22O10	C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO	Iridoid O-glycosides	183.081853
Geniposidic acid|C11673	395.0959971	-1	[M+Na-2H]-	ZJDOESGVOWAULF-OGJQONSISA-N	C16H22O10	C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO	Iridoid O-glycosides	182.7641706
Geniposidic acid|C11673	419.1194971	-1	[M+HCOO]-	ZJDOESGVOWAULF-OGJQONSISA-N	C16H22O10	C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO	Iridoid O-glycosides	182.5543446
Secogalioside|C11674	419.1194764	-1	[M-H]-	PSTHWEAXBIXPRZ-LGMONBIRSA-N	C17H24O12	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3O[C@@H]2[C@@H](O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	192.4687603
Secogalioside|C11674	441.1014764	-1	[M+Na-2H]-	PSTHWEAXBIXPRZ-LGMONBIRSA-N	C17H24O12	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3O[C@@H]2[C@@H](O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	192.2143691
Secogalioside|C11674	465.1249764	-1	[M+HCOO]-	PSTHWEAXBIXPRZ-LGMONBIRSA-N	C17H24O12	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3O[C@@H]2[C@@H](O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	O-glycosyl compounds	192.0823189
16-Methoxytabersonine|C11675	365.1870429	-1	[M-H]-	AEXBRBWRPNGGEZ-FKBYEOEOSA-N	C22H26N2O3	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC	Plumeran-type alkaloids	195.7750721
16-Methoxytabersonine|C11675	387.1690429	-1	[M+Na-2H]-	AEXBRBWRPNGGEZ-FKBYEOEOSA-N	C22H26N2O3	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC	Plumeran-type alkaloids	195.7631529
16-Methoxytabersonine|C11675	411.1925429	-1	[M+HCOO]-	AEXBRBWRPNGGEZ-FKBYEOEOSA-N	C22H26N2O3	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC	Plumeran-type alkaloids	195.8994676
Lochnericine|C11676	351.1713928	-1	[M-H]-	AUVZFRDLRJQTQF-HABJSQLJSA-N	C21H24N2O3	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC	Aspidospermatan-type alkaloids	192.5133993
Lochnericine|C11676	373.1533928	-1	[M+Na-2H]-	AUVZFRDLRJQTQF-HABJSQLJSA-N	C21H24N2O3	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC	Aspidospermatan-type alkaloids	192.1483749
Lochnericine|C11676	397.1768928	-1	[M+HCOO]-	AUVZFRDLRJQTQF-HABJSQLJSA-N	C21H24N2O3	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC	Aspidospermatan-type alkaloids	191.8946231
Horhammericine|C11677	367.1663074	-1	[M-H]-	QVNXPWJNUKKMHP-SJSDVCPDSA-N	C21H24N2O4	CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC)O	Aspidospermatan-type alkaloids	194.0307272
Horhammericine|C11677	389.1483074	-1	[M+Na-2H]-	QVNXPWJNUKKMHP-SJSDVCPDSA-N	C21H24N2O4	CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC)O	Aspidospermatan-type alkaloids	193.7645032
Horhammericine|C11677	413.1718074	-1	[M+HCOO]-	QVNXPWJNUKKMHP-SJSDVCPDSA-N	C21H24N2O4	CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC)O	Aspidospermatan-type alkaloids	193.6203747
Dialdehyde|C11678	367.1663074	-1	[M-H]-	ZNZYKNKBJPZETN-WELNAUFTSA-N	C21H24N2O4	COC(=O)/C(=C\O)/[C@@H](C[C@H]1C2=C(CCN1)C3=CC=CC=C3N2)[C@@H](C=C)C=O	Harmala alkaloids	192.5593709
Dialdehyde|C11678	389.1483074	-1	[M+Na-2H]-	ZNZYKNKBJPZETN-WELNAUFTSA-N	C21H24N2O4	COC(=O)/C(=C\O)/[C@@H](C[C@H]1C2=C(CCN1)C3=CC=CC=C3N2)[C@@H](C=C)C=O	Harmala alkaloids	192.8039785
Dialdehyde|C11678	413.1718074	-1	[M+HCOO]-	ZNZYKNKBJPZETN-WELNAUFTSA-N	C21H24N2O4	COC(=O)/C(=C\O)/[C@@H](C[C@H]1C2=C(CCN1)C3=CC=CC=C3N2)[C@@H](C=C)C=O	Harmala alkaloids	193.2231243
4,21-Dehydrocorynantheine aldehyde|C11679	350.1635678	-1	[M-H]-	ALAYFJAHDKALQW-AXHNFQJDSA-O	C21H23N2O3	COC(=O)/C(=C\O)/[C@H]1C[C@H]2C3=C(CC[N+]2=C[C@@H]1C=C)C4=CC=CC=C4N3	Beta carbolines	191.6863545
4,21-Dehydrocorynantheine aldehyde|C11679	372.1455678	-1	[M+Na-2H]-	ALAYFJAHDKALQW-AXHNFQJDSA-O	C21H23N2O3	COC(=O)/C(=C\O)/[C@H]1C[C@H]2C3=C(CC[N+]2=C[C@@H]1C=C)C4=CC=CC=C4N3	Beta carbolines	191.7537851
4,21-Dehydrocorynantheine aldehyde|C11679	396.1690678	-1	[M+HCOO]-	ALAYFJAHDKALQW-AXHNFQJDSA-O	C21H23N2O3	COC(=O)/C(=C\O)/[C@H]1C[C@H]2C3=C(CC[N+]2=C[C@@H]1C=C)C4=CC=CC=C4N3	Beta carbolines	191.9775204
Cathenamine|C11680	349.1557427	-1	[M-H]-	BXTHVTLKWJZGAA-ODYMNIRHSA-N	C21H22N2O3	C[C@H]1C2=CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45	Yohimbine alkaloids	192.3687777
Cathenamine|C11680	371.1377427	-1	[M+Na-2H]-	BXTHVTLKWJZGAA-ODYMNIRHSA-N	C21H22N2O3	C[C@H]1C2=CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45	Yohimbine alkaloids	192.2017921
Cathenamine|C11680	395.1612427	-1	[M+HCOO]-	BXTHVTLKWJZGAA-ODYMNIRHSA-N	C21H22N2O3	C[C@H]1C2=CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45	Yohimbine alkaloids	192.1697709
MET-enkephalin|C11684	572.2184197	-1	[M-H]-	YFGBQHOOROIVKG-FKBYEOEOSA-N	C27H35N5O7S	CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N	Oligopeptides	213.4669242
MET-enkephalin|C11684	594.2004197	-1	[M+Na-2H]-	YFGBQHOOROIVKG-FKBYEOEOSA-N	C27H35N5O7S	CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N	Oligopeptides	215.8997727
MET-enkephalin|C11684	618.2239197	-1	[M+HCOO]-	YFGBQHOOROIVKG-FKBYEOEOSA-N	C27H35N5O7S	CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N	Oligopeptides	218.7021669
Clorgyline|C11685	270.0457696	-1	[M-H]-	BTFHLQRNAMSNLC-UHFFFAOYSA-N	C13H15Cl2NO	CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C	Dichlorobenzenes	159.3474049
Clorgyline|C11685	292.0277696	-1	[M+Na-2H]-	BTFHLQRNAMSNLC-UHFFFAOYSA-N	C13H15Cl2NO	CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C	Dichlorobenzenes	159.6471169
Clorgyline|C11685	316.0512696	-1	[M+HCOO]-	BTFHLQRNAMSNLC-UHFFFAOYSA-N	C13H15Cl2NO	CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C	Dichlorobenzenes	160.0795572
Uracil mustard|C11686	250.015532	-1	[M-H]-	IDPUKCWIGUEADI-UHFFFAOYSA-N	C8H11Cl2N3O2	C1=C(C(=O)NC(=O)N1)N(CCCl)CCCl	Nitrogen mustard compounds	148.6727282
Uracil mustard|C11686	271.997532	-1	[M+Na-2H]-	IDPUKCWIGUEADI-UHFFFAOYSA-N	C8H11Cl2N3O2	C1=C(C(=O)NC(=O)N1)N(CCCl)CCCl	Nitrogen mustard compounds	149.337776
Uracil mustard|C11686	296.021032	-1	[M+HCOO]-	IDPUKCWIGUEADI-UHFFFAOYSA-N	C8H11Cl2N3O2	C1=C(C(=O)NC(=O)N1)N(CCCl)CCCl	Nitrogen mustard compounds	150.1524881
Asperlicin|C11688	534.2146546	-1	[M-H]-	MGMRIOLWEROPJY-FEMCMSFOSA-N	C31H29N5O4	CC(C)C[C@H]1C(=O)N2C(N1)C(C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O	Pyrimidodiazepines	216.8657301
Asperlicin|C11688	556.1966546	-1	[M+Na-2H]-	MGMRIOLWEROPJY-FEMCMSFOSA-N	C31H29N5O4	CC(C)C[C@H]1C(=O)N2C(N1)C(C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O	Pyrimidodiazepines	217.6773288
Asperlicin|C11688	580.2201546	-1	[M+HCOO]-	MGMRIOLWEROPJY-FEMCMSFOSA-N	C31H29N5O4	CC(C)C[C@H]1C(=O)N2C(N1)C(C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O	Pyrimidodiazepines	218.7209684
Curacin A|C11689	372.236636	-1	[M-H]-	LUEYTMPPCOCKBX-KWYHTCOPSA-N	C23H35NOS	C[C@H]1C[C@H]1C2=N[C@@H](CS2)/C=C\CC/C=C/C=C(\C)/CC[C@H](CC=C)OC	Imidothiolactones	198.5266319
Curacin A|C11689	394.218636	-1	[M+Na-2H]-	LUEYTMPPCOCKBX-KWYHTCOPSA-N	C23H35NOS	C[C@H]1C[C@H]1C2=N[C@@H](CS2)/C=C\CC/C=C/C=C(\C)/CC[C@H](CC=C)OC	Imidothiolactones	199.9542359
Curacin A|C11689	418.242136	-1	[M+HCOO]-	LUEYTMPPCOCKBX-KWYHTCOPSA-N	C23H35NOS	C[C@H]1C[C@H]1C2=N[C@@H](CS2)/C=C\CC/C=C/C=C(\C)/CC[C@H](CC=C)OC	Imidothiolactones	201.6824773
Epibatidine|C11690	207.0694262	-1	[M-H]-	NLPRAJRHRHZCQQ-XVBQNVSMSA-N	C11H13ClN2	C1CC2C[C@@H]([C@H]1N2)C3=CN=C(C=C3)Cl	Epibatidine analogues	150.2180523
Epibatidine|C11690	229.0514262	-1	[M+Na-2H]-	NLPRAJRHRHZCQQ-XVBQNVSMSA-N	C11H13ClN2	C1CC2C[C@@H]([C@H]1N2)C3=CN=C(C=C3)Cl	Epibatidine analogues	150.3916337
Epibatidine|C11690	253.0749262	-1	[M+HCOO]-	NLPRAJRHRHZCQQ-XVBQNVSMSA-N	C11H13ClN2	C1CC2C[C@@H]([C@H]1N2)C3=CN=C(C=C3)Cl	Epibatidine analogues	150.679989
Stemmadenine|C11691	353.1870429	-1	[M-H]-	MBXJCHZRHROMQA-UWJYYQICSA-N	C21H26N2O3	CC=C1CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC	Strychnos alkaloids	192.6435113
Stemmadenine|C11691	375.1690429	-1	[M+Na-2H]-	MBXJCHZRHROMQA-UWJYYQICSA-N	C21H26N2O3	CC=C1CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC	Strychnos alkaloids	192.7397188
Stemmadenine|C11691	399.1925429	-1	[M+HCOO]-	MBXJCHZRHROMQA-UWJYYQICSA-N	C21H26N2O3	CC=C1CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC	Strychnos alkaloids	192.9927236
Tetrodotoxin|C11692	318.0942646	-1	[M-H]-	SLBCPBUVHCASIJ-UFHSVNPDSA-O	C11H17N3O8	C(C1([C@@H]2C(C34[C@@H](C(O2)(OC1C3C([NH+]=C(N4)N)O)[O-])O)O)O)O	Tetrodotoxins	161.6998798
Tetrodotoxin|C11692	340.0762646	-1	[M+Na-2H]-	SLBCPBUVHCASIJ-UFHSVNPDSA-O	C11H17N3O8	C(C1([C@@H]2C(C34[C@@H](C(O2)(OC1C3C([NH+]=C(N4)N)O)[O-])O)O)O)O	Tetrodotoxins	159.88915
Tetrodotoxin|C11692	364.0997646	-1	[M+HCOO]-	SLBCPBUVHCASIJ-UFHSVNPDSA-O	C11H17N3O8	C(C1([C@@H]2C(C34[C@@H](C(O2)(OC1C3C([NH+]=C(N4)N)O)[O-])O)O)O)O	Tetrodotoxins	158.0380768
Quinoline-3-carboxamides|C11694	358.099705	-1	[M-H]-	ACBLGRAOCIXXAL-UHFFFAOYSA-N	C21H14FN3O2	C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)F	Phenylquinolines	185.1804421
Quinoline-3-carboxamides|C11694	380.081705	-1	[M+Na-2H]-	ACBLGRAOCIXXAL-UHFFFAOYSA-N	C21H14FN3O2	C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)F	Phenylquinolines	184.3256907
Quinoline-3-carboxamides|C11694	404.105205	-1	[M+HCOO]-	ACBLGRAOCIXXAL-UHFFFAOYSA-N	C21H14FN3O2	C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)F	Phenylquinolines	183.5374644
Anandamide|C11695	346.2751297	-1	[M-H]-	LGEQQWMQCRIYKG-DOFZRALJSA-N	C22H37NO2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO	N-acylethanolamines	192.152721
Anandamide|C11695	368.2571297	-1	[M+Na-2H]-	LGEQQWMQCRIYKG-DOFZRALJSA-N	C22H37NO2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO	N-acylethanolamines	194.4455475
Anandamide|C11695	392.2806297	-1	[M+HCOO]-	LGEQQWMQCRIYKG-DOFZRALJSA-N	C22H37NO2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO	N-acylethanolamines	197.1242245
Practolol|C11696	265.1557427	-1	[M-H]-	DURULFYMVIFBIR-UHFFFAOYSA-N	C14H22N2O3	CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O	Acetanilides	165.8318164
Practolol|C11696	287.1377427	-1	[M+Na-2H]-	DURULFYMVIFBIR-UHFFFAOYSA-N	C14H22N2O3	CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O	Acetanilides	166.4945465
Practolol|C11696	311.1612427	-1	[M+HCOO]-	DURULFYMVIFBIR-UHFFFAOYSA-N	C14H22N2O3	CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O	Acetanilides	167.3326592
Levcromakalim|C11697	285.1244426	-1	[M-H]-	TVZCRIROJQEVOT-CABCVRRESA-N	C16H18N2O3	CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C	2,2-dimethyl-1-benzopyrans	171.3694264
Levcromakalim|C11697	307.1064426	-1	[M+Na-2H]-	TVZCRIROJQEVOT-CABCVRRESA-N	C16H18N2O3	CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C	2,2-dimethyl-1-benzopyrans	171.1415458
Levcromakalim|C11697	331.1299426	-1	[M+HCOO]-	TVZCRIROJQEVOT-CABCVRRESA-N	C16H18N2O3	CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C	2,2-dimethyl-1-benzopyrans	171.0158004
UH-301|C11698	264.1768928	-1	[M-H]-	FNKBVTBXFLSTPB-UHFFFAOYSA-N	C16H24FNO	CCCN(CCC)C1CCC2=C(C=CC(=C2C1)O)F	Tetralins	166.931883
UH-301|C11698	286.1588928	-1	[M+Na-2H]-	FNKBVTBXFLSTPB-UHFFFAOYSA-N	C16H24FNO	CCCN(CCC)C1CCC2=C(C=CC(=C2C1)O)F	Tetralins	167.2755222
UH-301|C11698	310.1823928	-1	[M+HCOO]-	FNKBVTBXFLSTPB-UHFFFAOYSA-N	C16H24FNO	CCCN(CCC)C1CCC2=C(C=CC(=C2C1)O)F	Tetralins	167.7686271
Glenvastatin|C11699	430.1823721	-1	[M-H]-	LJIZUXQINHXGAO-ITWZMISCSA-N	C27H26FNO3	CC(C)C1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)F)/C=C/[C@@H]4C[C@H](CC(=O)O4)O	Phenylpyridines	208.0526403
Glenvastatin|C11699	452.1643721	-1	[M+Na-2H]-	LJIZUXQINHXGAO-ITWZMISCSA-N	C27H26FNO3	CC(C)C1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)F)/C=C/[C@@H]4C[C@H](CC(=O)O4)O	Phenylpyridines	208.4045803
Glenvastatin|C11699	476.1878721	-1	[M+HCOO]-	LJIZUXQINHXGAO-ITWZMISCSA-N	C27H26FNO3	CC(C)C1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)F)/C=C/[C@@H]4C[C@H](CC(=O)O4)O	Phenylpyridines	208.957393
10-Deacetylbaccatin III|C11700	543.2235476	-1	[M-H]-	YWLXLRUDGLRYDR-ZHPRIASZSA-N	C29H36O10	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O	Taxanes and derivatives	221.0626435
10-Deacetylbaccatin III|C11700	565.2055476	-1	[M+Na-2H]-	YWLXLRUDGLRYDR-ZHPRIASZSA-N	C29H36O10	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O	Taxanes and derivatives	222.8053881
10-Deacetylbaccatin III|C11700	589.2290476	-1	[M+HCOO]-	YWLXLRUDGLRYDR-ZHPRIASZSA-N	C29H36O10	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O	Taxanes and derivatives	224.8615914
UK-47265|C11701	337.0376645	-1	[M-H]-	CMGCKUPKNSSPER-UHFFFAOYSA-N	C13H12Cl2N6O	C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)(CN3C=NC=N3)O	Dichlorobenzenes	171.5627211
UK-47265|C11701	359.0196645	-1	[M+Na-2H]-	CMGCKUPKNSSPER-UHFFFAOYSA-N	C13H12Cl2N6O	C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)(CN3C=NC=N3)O	Dichlorobenzenes	171.2536528
UK-47265|C11701	383.0431645	-1	[M+HCOO]-	CMGCKUPKNSSPER-UHFFFAOYSA-N	C13H12Cl2N6O	C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)(CN3C=NC=N3)O	Dichlorobenzenes	171.0379074
Tienilic acid|C11702	328.9447352	-1	[M-H]-	AGHANLSBXUWXTB-UHFFFAOYSA-N	C13H8Cl2O4S	C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl	Aryl-phenylketones	162.0123132
Tienilic acid|C11702	350.9267352	-1	[M+Na-2H]-	AGHANLSBXUWXTB-UHFFFAOYSA-N	C13H8Cl2O4S	C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl	Aryl-phenylketones	161.581354
Tienilic acid|C11702	374.9502352	-1	[M+HCOO]-	AGHANLSBXUWXTB-UHFFFAOYSA-N	C13H8Cl2O4S	C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl	Aryl-phenylketones	161.2361739
DuP 697|C11704	408.937312	-1	[M-H]-	AJFTZWGGHJXZOB-UHFFFAOYSA-N	C17H12BrFO2S2	CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F	Benzenesulfonyl compounds	170.1466433
DuP 697|C11704	430.919312	-1	[M+Na-2H]-	AJFTZWGGHJXZOB-UHFFFAOYSA-N	C17H12BrFO2S2	CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F	Benzenesulfonyl compounds	169.625859
DuP 697|C11704	454.942812	-1	[M+HCOO]-	AJFTZWGGHJXZOB-UHFFFAOYSA-N	C17H12BrFO2S2	CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F	Benzenesulfonyl compounds	169.2020765
SC-58125|C11705	383.0482616	-1	[M-H]-	JHBIMJKLBUMNAU-UHFFFAOYSA-N	C17H12F4N2O2S	CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F	Phenylpyrazoles	174.1985611
SC-58125|C11705	405.0302616	-1	[M+Na-2H]-	JHBIMJKLBUMNAU-UHFFFAOYSA-N	C17H12F4N2O2S	CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F	Phenylpyrazoles	173.0729346
SC-58125|C11705	429.0537616	-1	[M+HCOO]-	JHBIMJKLBUMNAU-UHFFFAOYSA-N	C17H12F4N2O2S	CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F	Phenylpyrazoles	171.985141
SC-57666|C11706	315.0860291	-1	[M-H]-	GJGZQTGPOKPFES-UHFFFAOYSA-N	C18H17FO2S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(CCC2)C3=CC=C(C=C3)F	Stilbenes	175.2438855
SC-57666|C11706	337.0680291	-1	[M+Na-2H]-	GJGZQTGPOKPFES-UHFFFAOYSA-N	C18H17FO2S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(CCC2)C3=CC=C(C=C3)F	Stilbenes	174.8697263
SC-57666|C11706	361.0915291	-1	[M+HCOO]-	GJGZQTGPOKPFES-UHFFFAOYSA-N	C18H17FO2S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(CCC2)C3=CC=C(C=C3)F	Stilbenes	174.5969699
Pronethalol|C11707	228.1393644	-1	[M-H]-	HRSANNODOVBCST-UHFFFAOYSA-N	C15H19NO	CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O	Naphthalenes	160.1107325
Pronethalol|C11707	250.1213644	-1	[M+Na-2H]-	HRSANNODOVBCST-UHFFFAOYSA-N	C15H19NO	CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O	Naphthalenes	160.3253848
Pronethalol|C11707	274.1448644	-1	[M+HCOO]-	HRSANNODOVBCST-UHFFFAOYSA-N	C15H19NO	CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O	Naphthalenes	160.6726568
Sultopride|C11708	353.1540285	-1	[M-H]-	UNRHXEPDKXPRTM-UHFFFAOYSA-N	C17H26N2O4S	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC	Benzenesulfonyl compounds	180.4720858
Sultopride|C11708	375.1360285	-1	[M+Na-2H]-	UNRHXEPDKXPRTM-UHFFFAOYSA-N	C17H26N2O4S	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC	Benzenesulfonyl compounds	181.0196338
Sultopride|C11708	399.1595285	-1	[M+HCOO]-	UNRHXEPDKXPRTM-UHFFFAOYSA-N	C17H26N2O4S	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC	Benzenesulfonyl compounds	181.7507527
DU 122290|C11709	361.1591139	-1	[M-H]-	PWMDANRQWZFAPB-UHFFFAOYSA-N	C19H26N2O3S	CCN1CCCC1C2=CC=C(N2)C3=C(C=CC(=C3)S(=O)(=O)CC)OC	Phenylpyrroles	190.9064119
DU 122290|C11709	383.1411139	-1	[M+Na-2H]-	PWMDANRQWZFAPB-UHFFFAOYSA-N	C19H26N2O3S	CCN1CCCC1C2=CC=C(N2)C3=C(C=CC(=C3)S(=O)(=O)CC)OC	Phenylpyrroles	191.3443303
DU 122290|C11709	407.1646139	-1	[M+HCOO]-	PWMDANRQWZFAPB-UHFFFAOYSA-N	C19H26N2O3S	CCN1CCCC1C2=CC=C(N2)C3=C(C=CC(=C3)S(=O)(=O)CC)OC	Phenylpyrroles	191.9741417
Devazepide|C11710	407.151326	-1	[M-H]-	NFHRQQKPEBFUJK-HSZRJFAPSA-N	C25H20N4O2	CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5	N-acyl-alpha amino acids and derivatives	198.9951819
Devazepide|C11710	429.133326	-1	[M+Na-2H]-	NFHRQQKPEBFUJK-HSZRJFAPSA-N	C25H20N4O2	CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5	N-acyl-alpha amino acids and derivatives	198.3772937
Devazepide|C11710	453.156826	-1	[M+HCOO]-	NFHRQQKPEBFUJK-HSZRJFAPSA-N	C25H20N4O2	CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5	N-acyl-alpha amino acids and derivatives	197.8574482
Succinylproline|C11711	214.0720726	-1	[M-H]-	NEBOPDYAXPDYHQ-LURJTMIESA-N	C9H13NO5	C1C[C@H](N(C1)C(=O)CCC(=O)O)C(=O)O	Proline and derivatives	145.8949232
Succinylproline|C11711	236.0540726	-1	[M+Na-2H]-	NEBOPDYAXPDYHQ-LURJTMIESA-N	C9H13NO5	C1C[C@H](N(C1)C(=O)CCC(=O)O)C(=O)O	Proline and derivatives	146.3862461
Succinylproline|C11711	260.0775726	-1	[M+HCOO]-	NEBOPDYAXPDYHQ-LURJTMIESA-N	C9H13NO5	C1C[C@H](N(C1)C(=O)CCC(=O)O)C(=O)O	Proline and derivatives	147.0129274
Teprotide|C11712	1099.569414	-1	[M-H]-	UUUHXMGGBIUAPW-CSCXCSGISA-N	C53H76N14O12	CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCC(=O)N7	Oligopeptides	323.5427505
Teprotide|C11712	1121.551414	-1	[M+Na-2H]-	UUUHXMGGBIUAPW-CSCXCSGISA-N	C53H76N14O12	CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCC(=O)N7	Oligopeptides	329.1520817
Teprotide|C11712	1145.574914	-1	[M+HCOO]-	UUUHXMGGBIUAPW-CSCXCSGISA-N	C53H76N14O12	CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCC(=O)N7	Oligopeptides	335.2840172
2-Naphthol|C11713	143.0502149	-1	[M-H]-	JWAZRIHNYRIHIV-UHFFFAOYSA-N	C10H8O	C1=CC=C2C=C(C=CC2=C1)O	Naphthols and derivatives	127.5373808
2-Naphthol|C11713	165.0322149	-1	[M+Na-2H]-	JWAZRIHNYRIHIV-UHFFFAOYSA-N	C10H8O	C1=CC=C2C=C(C=CC2=C1)O	Naphthols and derivatives	128.2661274
2-Naphthol|C11713	189.0557149	-1	[M+HCOO]-	JWAZRIHNYRIHIV-UHFFFAOYSA-N	C10H8O	C1=CC=C2C=C(C=CC2=C1)O	Naphthols and derivatives	129.1328268
1-Naphthol|C11714	143.0502149	-1	[M-H]-	KJCVRFUGPWSIIH-UHFFFAOYSA-N	C10H8O	C1=CC=C2C(=C1)C=CC=C2O	Naphthols and derivatives	126.2096313
1-Naphthol|C11714	165.0322149	-1	[M+Na-2H]-	KJCVRFUGPWSIIH-UHFFFAOYSA-N	C10H8O	C1=CC=C2C(=C1)C=CC=C2O	Naphthols and derivatives	126.9427199
1-Naphthol|C11714	189.0557149	-1	[M+HCOO]-	KJCVRFUGPWSIIH-UHFFFAOYSA-N	C10H8O	C1=CC=C2C(=C1)C=CC=C2O	Naphthols and derivatives	127.8128841
Lucanthone|C11715	339.1536346	-1	[M-H]-	FBQPGGIHOFZRGH-UHFFFAOYSA-N	C20H24N2OS	CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O	Thiochromenes	186.0224932
Lucanthone|C11715	361.1356346	-1	[M+Na-2H]-	FBQPGGIHOFZRGH-UHFFFAOYSA-N	C20H24N2OS	CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O	Thiochromenes	185.6576297
Lucanthone|C11715	385.1591346	-1	[M+HCOO]-	FBQPGGIHOFZRGH-UHFFFAOYSA-N	C20H24N2OS	CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O	Thiochromenes	185.4032538
Mirasan|C11716	239.1320265	-1	[M-H]-	PYCSFZRHAYWHQB-UHFFFAOYSA-N	C13H21ClN2	CCN(CC)CCNC1=CC(=C(C=C1)C)Cl	Aminotoluenes	158.9619976
Mirasan|C11716	261.1140265	-1	[M+Na-2H]-	PYCSFZRHAYWHQB-UHFFFAOYSA-N	C13H21ClN2	CCN(CC)CCNC1=CC(=C(C=C1)C)Cl	Aminotoluenes	159.5816396
Mirasan|C11716	285.1375265	-1	[M+HCOO]-	PYCSFZRHAYWHQB-UHFFFAOYSA-N	C13H21ClN2	CCN(CC)CCNC1=CC(=C(C=C1)C)Cl	Aminotoluenes	160.3633016
D1927|C11717	455.2333415	-1	[M-H]-	JSAZXDIRFNTFPR-CBCUQQMYSA-N	C21H36N4O5S	CC(C)C[C@@H](C(=O)NC(C(=O)NC)C(C)(C)C)NC(=O)C(CCN1C(=O)CCC1=O)S	Hybrid peptides	203.1192774
D1927|C11717	477.2153415	-1	[M+Na-2H]-	JSAZXDIRFNTFPR-CBCUQQMYSA-N	C21H36N4O5S	CC(C)C[C@@H](C(=O)NC(C(=O)NC)C(C)(C)C)NC(=O)C(CCN1C(=O)CCC1=O)S	Hybrid peptides	204.8910708
D1927|C11717	501.2388415	-1	[M+HCOO]-	JSAZXDIRFNTFPR-CBCUQQMYSA-N	C21H36N4O5S	CC(C)C[C@@H](C(=O)NC(C(=O)NC)C(C)(C)C)NC(=O)C(CCN1C(=O)CCC1=O)S	Hybrid peptides	206.9706591
L791456|C11718	357.0469765	-1	[M-H]-	MNJVRJDLRVPLFE-UHFFFAOYSA-N	C18H15ClN2O2S	CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl	Bipyridines and oligopyridines	180.9035653
L791456|C11718	379.0289765	-1	[M+Na-2H]-	MNJVRJDLRVPLFE-UHFFFAOYSA-N	C18H15ClN2O2S	CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl	Bipyridines and oligopyridines	180.6186714
L791456|C11718	403.0524765	-1	[M+HCOO]-	MNJVRJDLRVPLFE-UHFFFAOYSA-N	C18H15ClN2O2S	CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl	Bipyridines and oligopyridines	180.4510116
L787257|C11719	343.0313264	-1	[M-H]-	CUVUXNULRBGYON-UHFFFAOYSA-N	C17H13ClN2O2S	CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=CN=C2C3=CN=CC=C3)Cl	Bipyridines and oligopyridines	175.7216224
L787257|C11719	365.0133264	-1	[M+Na-2H]-	CUVUXNULRBGYON-UHFFFAOYSA-N	C17H13ClN2O2S	CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=CN=C2C3=CN=CC=C3)Cl	Bipyridines and oligopyridines	175.2658014
L787257|C11719	389.0368264	-1	[M+HCOO]-	CUVUXNULRBGYON-UHFFFAOYSA-N	C17H13ClN2O2S	CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=CN=C2C3=CN=CC=C3)Cl	Bipyridines and oligopyridines	174.9046056
Enalaprilat|C11720	347.1612221	-1	[M-H]-	LZFZMUMEGBBDTC-QEJZJMRPSA-N	C18H24N2O5	C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O	Dipeptides	182.8747294
Enalaprilat|C11720	369.1432221	-1	[M+Na-2H]-	LZFZMUMEGBBDTC-QEJZJMRPSA-N	C18H24N2O5	C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O	Dipeptides	183.2108452
Enalaprilat|C11720	393.1667221	-1	[M+HCOO]-	LZFZMUMEGBBDTC-QEJZJMRPSA-N	C18H24N2O5	C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O	Dipeptides	183.7190865
Candoxatrilat|C11721	398.2184027	-1	[M-H]-	ACZWIDANLCXHBM-UHFFFAOYSA-N	C20H33NO7	COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	191.7996267
Candoxatrilat|C11721	420.2004027	-1	[M+Na-2H]-	ACZWIDANLCXHBM-UHFFFAOYSA-N	C20H33NO7	COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	192.7070196
Candoxatrilat|C11721	444.2239027	-1	[M+HCOO]-	ACZWIDANLCXHBM-UHFFFAOYSA-N	C20H33NO7	COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	193.8461636
Hexobarbitone|C11723	235.1087925	-1	[M-H]-	UYXAWHWODHRRMR-UHFFFAOYSA-N	C12H16N2O3	CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2	Pyrimidones	156.7364932
Hexobarbitone|C11723	257.0907925	-1	[M+Na-2H]-	UYXAWHWODHRRMR-UHFFFAOYSA-N	C12H16N2O3	CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2	Pyrimidones	156.9142953
Hexobarbitone|C11723	281.1142925	-1	[M+HCOO]-	UYXAWHWODHRRMR-UHFFFAOYSA-N	C12H16N2O3	CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2	Pyrimidones	157.2123881
Cycloguanil pamoate|C11724	889.2749348	-1	[M-H]-	LUNRMKZYOGNOTR-UHFFFAOYSA-N	C45H44Cl2N10O6	CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	Naphthalenecarboxylic acids	297.9321523
Cycloguanil pamoate|C11724	911.2569348	-1	[M+Na-2H]-	LUNRMKZYOGNOTR-UHFFFAOYSA-N	C45H44Cl2N10O6	CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	Naphthalenecarboxylic acids	301.9624975
Cycloguanil pamoate|C11724	935.2804348	-1	[M+HCOO]-	LUNRMKZYOGNOTR-UHFFFAOYSA-N	C45H44Cl2N10O6	CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	Naphthalenecarboxylic acids	306.46354
Avizafone|C11725	429.1698686	-1	[M-H]-	LTKOVYBBGBGKTA-SFHVURJKSA-N	C22H27ClN4O3	CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CCCCN)N	Peptides	198.5295937
Avizafone|C11725	451.1518686	-1	[M+Na-2H]-	LTKOVYBBGBGKTA-SFHVURJKSA-N	C22H27ClN4O3	CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CCCCN)N	Peptides	199.6743642
Avizafone|C11725	475.1753686	-1	[M+HCOO]-	LTKOVYBBGBGKTA-SFHVURJKSA-N	C22H27ClN4O3	CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CCCCN)N	Peptides	201.0783942
Chloramphenicol palmitate|C11726	559.2346928	-1	[M-H]-	PXKHGMGELZGJQE-ILBGXUMGSA-N	C27H42Cl2N2O6	CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl	Nitrobenzenes	225.5243105
Chloramphenicol palmitate|C11726	581.2166928	-1	[M+Na-2H]-	PXKHGMGELZGJQE-ILBGXUMGSA-N	C27H42Cl2N2O6	CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl	Nitrobenzenes	229.1497051
Chloramphenicol palmitate|C11726	605.2401928	-1	[M+HCOO]-	PXKHGMGELZGJQE-ILBGXUMGSA-N	C27H42Cl2N2O6	CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl	Nitrobenzenes	233.2655349
Chloramphenicol succinate|C11727	421.021071	-1	[M-H]-	LIRCDOVJWUGTMW-ZWNOBZJWSA-N	C15H16Cl2N2O8	C1=CC(=CC=C1[C@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	Nitrobenzenes	185.8376722
Chloramphenicol succinate|C11727	443.003071	-1	[M+Na-2H]-	LIRCDOVJWUGTMW-ZWNOBZJWSA-N	C15H16Cl2N2O8	C1=CC(=CC=C1[C@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	Nitrobenzenes	186.2368654
Chloramphenicol succinate|C11727	467.026571	-1	[M+HCOO]-	LIRCDOVJWUGTMW-ZWNOBZJWSA-N	C15H16Cl2N2O8	C1=CC(=CC=C1[C@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	Nitrobenzenes	186.8128393
Clindamycin phosphate|C11728	503.1389016	-1	[M-H]-	UFUVLHLTWXBHGZ-MGZQPHGTSA-N	C18H34ClN2O8PS	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)[C@H](C)Cl	Thioglycosides	203.8600958
Clindamycin phosphate|C11728	525.1209016	-1	[M+Na-2H]-	UFUVLHLTWXBHGZ-MGZQPHGTSA-N	C18H34ClN2O8PS	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)[C@H](C)Cl	Thioglycosides	205.6674112
Clindamycin phosphate|C11728	549.1444016	-1	[M+HCOO]-	UFUVLHLTWXBHGZ-MGZQPHGTSA-N	C18H34ClN2O8PS	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)[C@H](C)Cl	Thioglycosides	207.7913751
Hetacillin|C11729	388.1336274	-1	[M-H]-	DXVUYOAEDJXBPY-NFFDBFGFSA-N	C19H23N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)O)C	Penicillins	189.7783097
Hetacillin|C11729	410.1156274	-1	[M+Na-2H]-	DXVUYOAEDJXBPY-NFFDBFGFSA-N	C19H23N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)O)C	Penicillins	189.9873956
Hetacillin|C11729	434.1391274	-1	[M+HCOO]-	DXVUYOAEDJXBPY-NFFDBFGFSA-N	C19H23N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)O)C	Penicillins	190.3564317
Temoporfin|C11730	679.2350558	-1	[M-H]-	LYPFDBRUNKHDGX-UHFFFAOYSA-N	C44H32N4O4	C1CC2=NC1=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC(=CC=C6)O)N5)C7=CC(=CC=C7)O)C8=CC(=CC=C8)O)C9=CC(=CC=C9)O	Chlorins	207.6196827
Temoporfin|C11730	701.2170558	-1	[M+Na-2H]-	LYPFDBRUNKHDGX-UHFFFAOYSA-N	C44H32N4O4	C1CC2=NC1=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC(=CC=C6)O)N5)C7=CC(=CC=C7)O)C8=CC(=CC=C8)O)C9=CC(=CC=C9)O	Chlorins	209.1397649
Temoporfin|C11730	725.2405558	-1	[M+HCOO]-	LYPFDBRUNKHDGX-UHFFFAOYSA-N	C44H32N4O4	C1CC2=NC1=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC(=CC=C6)O)N5)C7=CC(=CC=C7)O)C8=CC(=CC=C8)O)C9=CC(=CC=C9)O	Chlorins	210.9829118
m-Chlorobenzamide|C11731	154.0064915	-1	[M-H]-	MJTGQALMWUUPQM-UHFFFAOYSA-N	C7H6ClNO	C1=CC(=CC(=C1)Cl)C(=O)N	Chlorobenzenes	125.861644
m-Chlorobenzamide|C11731	175.9884915	-1	[M+Na-2H]-	MJTGQALMWUUPQM-UHFFFAOYSA-N	C7H6ClNO	C1=CC(=CC(=C1)Cl)C(=O)N	Chlorobenzenes	127.5206562
m-Chlorobenzamide|C11731	200.0119915	-1	[M+HCOO]-	MJTGQALMWUUPQM-UHFFFAOYSA-N	C7H6ClNO	C1=CC(=CC(=C1)Cl)C(=O)N	Chlorobenzenes	129.3952325
Diethyl phenyl phosphate|C11732	229.0634957	-1	[M-H]-	DHTQKXHLXVUBCF-UHFFFAOYSA-N	C10H15O4P	CCOP(=O)(OCC)OC1=CC=CC=C1	Phenoxy compounds	148.875233
Diethyl phenyl phosphate|C11732	251.0454957	-1	[M+Na-2H]-	DHTQKXHLXVUBCF-UHFFFAOYSA-N	C10H15O4P	CCOP(=O)(OCC)OC1=CC=CC=C1	Phenoxy compounds	149.5089573
Diethyl phenyl phosphate|C11732	275.0689957	-1	[M+HCOO]-	DHTQKXHLXVUBCF-UHFFFAOYSA-N	C10H15O4P	CCOP(=O)(OCC)OC1=CC=CC=C1	Phenoxy compounds	150.2921754
Decamethonium|C11733	257.2961995	-1	[M-H]-	MTCUAOILFDZKCO-UHFFFAOYSA-N	C16H38N2	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	Decamethonium compounds	202.2785281
Decamethonium|C11733	279.2781995	-1	[M+Na-2H]-	MTCUAOILFDZKCO-UHFFFAOYSA-N	C16H38N2	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	Decamethonium compounds	203.0093317
Decamethonium|C11733	303.3016995	-1	[M+HCOO]-	MTCUAOILFDZKCO-UHFFFAOYSA-N	C16H38N2	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	Decamethonium compounds	203.8421432
Altanserin|C11734	410.1343763	-1	[M-H]-	SMYALUSCZJXWHG-UHFFFAOYSA-N	C22H22FN3O2S	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S	Alkyl-phenylketones	194.9478516
Altanserin|C11734	432.1163763	-1	[M+Na-2H]-	SMYALUSCZJXWHG-UHFFFAOYSA-N	C22H22FN3O2S	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S	Alkyl-phenylketones	194.9272186
Altanserin|C11734	456.1398763	-1	[M+HCOO]-	SMYALUSCZJXWHG-UHFFFAOYSA-N	C22H22FN3O2S	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S	Alkyl-phenylketones	195.0574328
N-Ethylglycine|C11735	102.0560286	-1	[M-H]-	YPIGGYHFMKJNKV-UHFFFAOYSA-N	C4H9NO2	CCNCC(=O)O	Alpha amino acids	126.1749277
N-Ethylglycine|C11735	124.0380286	-1	[M+Na-2H]-	YPIGGYHFMKJNKV-UHFFFAOYSA-N	C4H9NO2	CCNCC(=O)O	Alpha amino acids	130.1713902
N-Ethylglycine|C11735	148.0615286	-1	[M+HCOO]-	YPIGGYHFMKJNKV-UHFFFAOYSA-N	C4H9NO2	CCNCC(=O)O	Alpha amino acids	134.5775513
5-Fluorodeoxyuridine|C11736	245.0578998	-1	[M-H]-	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	C9H11FN2O5	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O	Pyrimidine 2'-deoxyribonucleosides	151.4706635
5-Fluorodeoxyuridine|C11736	267.0398998	-1	[M+Na-2H]-	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	C9H11FN2O5	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O	Pyrimidine 2'-deoxyribonucleosides	151.4176053
5-Fluorodeoxyuridine|C11736	291.0633998	-1	[M+HCOO]-	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	C9H11FN2O5	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O	Pyrimidine 2'-deoxyribonucleosides	151.4580659
CB3717|C11737	476.1575336	-1	[M-H]-	LTKHPMDRMUCUEB-IBGZPJMESA-N	C24H23N5O6	C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	203.0330429
CB3717|C11737	498.1395336	-1	[M+Na-2H]-	LTKHPMDRMUCUEB-IBGZPJMESA-N	C24H23N5O6	C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	203.75242
CB3717|C11737	522.1630336	-1	[M+HCOO]-	LTKHPMDRMUCUEB-IBGZPJMESA-N	C24H23N5O6	C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	204.6863775
m-Chlorophenylpiperazine|C11738	195.0694262	-1	[M-H]-	VHFVKMTVMIZMIK-UHFFFAOYSA-N	C10H13ClN2	C1CN(CCN1)C2=CC(=CC=C2)Cl	Phenylpiperazines	142.4171105
m-Chlorophenylpiperazine|C11738	217.0514262	-1	[M+Na-2H]-	VHFVKMTVMIZMIK-UHFFFAOYSA-N	C10H13ClN2	C1CN(CCN1)C2=CC(=CC=C2)Cl	Phenylpiperazines	143.0351649
m-Chlorophenylpiperazine|C11738	241.0749262	-1	[M+HCOO]-	VHFVKMTVMIZMIK-UHFFFAOYSA-N	C10H13ClN2	C1CN(CCN1)C2=CC(=CC=C2)Cl	Phenylpiperazines	143.7926617
SB 200646|C11739	265.1094612	-1	[M-H]-	OJZZJTLBYXHUSJ-UHFFFAOYSA-N	C15H14N4O	CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3	N-alkylindoles	166.9045757
SB 200646|C11739	287.0914612	-1	[M+Na-2H]-	OJZZJTLBYXHUSJ-UHFFFAOYSA-N	C15H14N4O	CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3	N-alkylindoles	166.417988
SB 200646|C11739	311.1149612	-1	[M+HCOO]-	OJZZJTLBYXHUSJ-UHFFFAOYSA-N	C15H14N4O	CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3	N-alkylindoles	166.0026848
SB 206553|C11740	291.1251113	-1	[M-H]-	QJQORSLQNXDVGE-UHFFFAOYSA-N	C17H16N4O	CN1C=CC2=CC3=C(CCN3C(=O)NC4=CN=CC=C4)C=C21	Pyrroloindoles	175.2390796
SB 206553|C11740	313.1071113	-1	[M+Na-2H]-	QJQORSLQNXDVGE-UHFFFAOYSA-N	C17H16N4O	CN1C=CC2=CC3=C(CCN3C(=O)NC4=CN=CC=C4)C=C21	Pyrroloindoles	174.6334748
SB 206553|C11740	337.1306113	-1	[M+HCOO]-	QJQORSLQNXDVGE-UHFFFAOYSA-N	C17H16N4O	CN1C=CC2=CC3=C(CCN3C(=O)NC4=CN=CC=C4)C=C21	Pyrroloindoles	174.1012619
SB 221284|C11741	352.0736678	-1	[M-H]-	OQZOXHCRSXYSPM-UHFFFAOYSA-N	C16H14F3N3OS	CSC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=CC=C3)C(F)(F)F	Indolecarboxylic acids and derivatives	176.6726068
SB 221284|C11741	374.0556678	-1	[M+Na-2H]-	OQZOXHCRSXYSPM-UHFFFAOYSA-N	C16H14F3N3OS	CSC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=CC=C3)C(F)(F)F	Indolecarboxylic acids and derivatives	176.055577
SB 221284|C11741	398.0791678	-1	[M+HCOO]-	OQZOXHCRSXYSPM-UHFFFAOYSA-N	C16H14F3N3OS	CSC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=CC=C3)C(F)(F)F	Indolecarboxylic acids and derivatives	175.5153154
SB 228357|C11742	430.1183898	-1	[M-H]-	RRJLJKRFFRZRAF-UHFFFAOYSA-N	C22H17F4N3O2	COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F	Indolecarboxylic acids and derivatives	194.2757719
SB 228357|C11742	452.1003898	-1	[M+Na-2H]-	RRJLJKRFFRZRAF-UHFFFAOYSA-N	C22H17F4N3O2	COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F	Indolecarboxylic acids and derivatives	193.6750684
SB 228357|C11742	476.1238898	-1	[M+HCOO]-	RRJLJKRFFRZRAF-UHFFFAOYSA-N	C22H17F4N3O2	COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F	Indolecarboxylic acids and derivatives	193.1728858
SB 243213|C11743	427.1387107	-1	[M-H]-	ZETBBVYSBABLHL-UHFFFAOYSA-N	C22H19F3N4O2	CC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C)C(F)(F)F	Indolecarboxylic acids and derivatives	195.3088198
SB 243213|C11743	449.1207107	-1	[M+Na-2H]-	ZETBBVYSBABLHL-UHFFFAOYSA-N	C22H19F3N4O2	CC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C)C(F)(F)F	Indolecarboxylic acids and derivatives	194.6717608
SB 243213|C11743	473.1442107	-1	[M+HCOO]-	ZETBBVYSBABLHL-UHFFFAOYSA-N	C22H19F3N4O2	CC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C)C(F)(F)F	Indolecarboxylic acids and derivatives	194.1296643
Salvarsan|C11744	436.8791262	-1	[M-H]-	VLAXZGHHBIJLAD-UHFFFAOYSA-N	C12H14As2Cl2N2O2	C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)N)N)O.Cl.Cl	NA	170.1112883
Salvarsan|C11744	458.8611262	-1	[M+Na-2H]-	VLAXZGHHBIJLAD-UHFFFAOYSA-N	C12H14As2Cl2N2O2	C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)N)N)O.Cl.Cl	NA	171.0997484
Salvarsan|C11744	482.8846262	-1	[M+HCOO]-	VLAXZGHHBIJLAD-UHFFFAOYSA-N	C12H14As2Cl2N2O2	C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)N)N)O.Cl.Cl	NA	172.2985452
Succinyl sulfathiazole|C11745	354.0223626	-1	[M-H]-	SKVLYVHULOWXTD-UHFFFAOYSA-N	C13H13N3O5S2	C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2	Benzenesulfonamides	171.8114068
Succinyl sulfathiazole|C11745	376.0043626	-1	[M+Na-2H]-	SKVLYVHULOWXTD-UHFFFAOYSA-N	C13H13N3O5S2	C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2	Benzenesulfonamides	171.7790423
Succinyl sulfathiazole|C11745	400.0278626	-1	[M+HCOO]-	SKVLYVHULOWXTD-UHFFFAOYSA-N	C13H13N3O5S2	C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2	Benzenesulfonamides	171.8673837
Penicillenic acid|C11747	243.044478	-1	[M-H]-	LJJFZCGLRICWLJ-MXTDHUQFSA-N	C9H12N2O4S	CC(C)([C@@H](C(=O)O)N/C=C/1\C(=O)OC=N1)S	NA	150.8525086
Penicillenic acid|C11747	265.026478	-1	[M+Na-2H]-	LJJFZCGLRICWLJ-MXTDHUQFSA-N	C9H12N2O4S	CC(C)([C@@H](C(=O)O)N/C=C/1\C(=O)OC=N1)S	NA	151.4514303
Penicillenic acid|C11747	289.049978	-1	[M+HCOO]-	LJJFZCGLRICWLJ-MXTDHUQFSA-N	C9H12N2O4S	CC(C)([C@@H](C(=O)O)N/C=C/1\C(=O)OC=N1)S	NA	152.19737
Flucloxacillin|C11748	452.0488477	-1	[M-H]-	UIOFUWFRIANQPC-JKIFEVAISA-N	C19H17ClFN3O5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	197.7838236
Flucloxacillin|C11748	474.0308477	-1	[M+Na-2H]-	UIOFUWFRIANQPC-JKIFEVAISA-N	C19H17ClFN3O5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	197.8749409
Flucloxacillin|C11748	498.0543477	-1	[M+HCOO]-	UIOFUWFRIANQPC-JKIFEVAISA-N	C19H17ClFN3O5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Dipeptides	198.1233384
(p-Aminobenzyl)penicillin|C11749	348.1023272	-1	[M-H]-	STWKKPXWUYGWTR-MBNYWOFBSA-N	C16H19N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)N)C(=O)O)C	Dipeptides	179.923136
(p-Aminobenzyl)penicillin|C11749	370.0843272	-1	[M+Na-2H]-	STWKKPXWUYGWTR-MBNYWOFBSA-N	C16H19N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)N)C(=O)O)C	Dipeptides	179.9821852
(p-Aminobenzyl)penicillin|C11749	394.1078272	-1	[M+HCOO]-	STWKKPXWUYGWTR-MBNYWOFBSA-N	C16H19N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)N)C(=O)O)C	Dipeptides	180.1800982
Pivampicillin|C11750	462.1704069	-1	[M-H]-	ZEMIJUDPLILVNQ-ZXFNITATSA-N	C22H29N3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C	N-acyl-alpha amino acids and derivatives	203.8158712
Pivampicillin|C11750	484.1524069	-1	[M+Na-2H]-	ZEMIJUDPLILVNQ-ZXFNITATSA-N	C22H29N3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C	N-acyl-alpha amino acids and derivatives	204.9653899
Pivampicillin|C11750	508.1759069	-1	[M+HCOO]-	ZEMIJUDPLILVNQ-ZXFNITATSA-N	C22H29N3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C	N-acyl-alpha amino acids and derivatives	206.3699311
Talampicillin|C11751	480.1234566	-1	[M-H]-	SOROUYSPFADXSN-SUWVAFIASA-N	C24H23N3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C	Penicillins	201.6746271
Talampicillin|C11751	502.1054566	-1	[M+Na-2H]-	SOROUYSPFADXSN-SUWVAFIASA-N	C24H23N3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C	Penicillins	202.2066138
Talampicillin|C11751	526.1289566	-1	[M+HCOO]-	SOROUYSPFADXSN-SUWVAFIASA-N	C24H23N3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C	Penicillins	202.9380932
Carfecillin|C11752	453.1125576	-1	[M-H]-	NZDASSHFKWDBBU-KVMCETHSSA-N	C23H22N2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C	N-acyl-alpha amino acids and derivatives	198.9262405
Carfecillin|C11752	475.0945576	-1	[M+Na-2H]-	NZDASSHFKWDBBU-KVMCETHSSA-N	C23H22N2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C	N-acyl-alpha amino acids and derivatives	199.1286891
Carfecillin|C11752	499.1180576	-1	[M+HCOO]-	NZDASSHFKWDBBU-KVMCETHSSA-N	C23H22N2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C	N-acyl-alpha amino acids and derivatives	199.4982172
Cephaloridine|C11754	414.0587482	-1	[M-H]-	CZTQZXZIADLWOZ-CRAIPNDOSA-N	C19H17N3O4S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4	Cephalosporins	185.2710116
Cephaloridine|C11754	436.0407482	-1	[M+Na-2H]-	CZTQZXZIADLWOZ-CRAIPNDOSA-N	C19H17N3O4S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4	Cephalosporins	185.2021194
Cephaloridine|C11754	460.0642482	-1	[M+HCOO]-	CZTQZXZIADLWOZ-CRAIPNDOSA-N	C19H17N3O4S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4	Cephalosporins	185.2697163
Epithienamycin E|C11755	391.0275076	-1	[M-H]-	FQQFFZPBGYGDSX-NJFHWYBASA-N	C13H16N2O8S2	C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)OS(=O)(=O)O	Carbapenems	181.7055611
Epithienamycin E|C11755	413.0095076	-1	[M+Na-2H]-	FQQFFZPBGYGDSX-NJFHWYBASA-N	C13H16N2O8S2	C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)OS(=O)(=O)O	Carbapenems	181.8157872
Epithienamycin E|C11755	437.0330076	-1	[M+HCOO]-	FQQFFZPBGYGDSX-NJFHWYBASA-N	C13H16N2O8S2	C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)OS(=O)(=O)O	Carbapenems	182.0755247
Mupirocin|C11758	499.2912333	-1	[M-H]-	MINDHVHHQZYEEK-HBBNESRFSA-N	C26H44O9	C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O	Medium-chain fatty acids	216.9017399
Mupirocin|C11758	521.2732333	-1	[M+Na-2H]-	MINDHVHHQZYEEK-HBBNESRFSA-N	C26H44O9	C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O	Medium-chain fatty acids	219.7165389
Mupirocin|C11758	545.2967333	-1	[M+HCOO]-	MINDHVHHQZYEEK-HBBNESRFSA-N	C26H44O9	C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O	Medium-chain fatty acids	222.9576177
Amprotropine|C11760	306.207444	-1	[M-H]-	ORXLOAFNULMXBG-UHFFFAOYSA-N	C18H29NO3	CCN(CC)CC(C)(C)COC(=O)C(CO)C1=CC=CC=C1	Beta hydroxy acids and derivatives	179.6421151
Amprotropine|C11760	328.189444	-1	[M+Na-2H]-	ORXLOAFNULMXBG-UHFFFAOYSA-N	C18H29NO3	CCN(CC)CC(C)(C)COC(=O)C(CO)C1=CC=CC=C1	Beta hydroxy acids and derivatives	180.3042615
Amprotropine|C11760	352.212944	-1	[M+HCOO]-	ORXLOAFNULMXBG-UHFFFAOYSA-N	C18H29NO3	CCN(CC)CC(C)(C)COC(=O)C(CO)C1=CC=CC=C1	Beta hydroxy acids and derivatives	181.1586743
Tridihexethyl bromide|C11761	396.1907272	-1	[M-H]-	NXKAZKHSCKBZCB-UHFFFAOYSA-M	C21H36BrNO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]	Aralkylamines	196.0461294
Tridihexethyl bromide|C11761	418.1727272	-1	[M+Na-2H]-	NXKAZKHSCKBZCB-UHFFFAOYSA-M	C21H36BrNO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]	Aralkylamines	197.5971428
Tridihexethyl bromide|C11761	442.1962272	-1	[M+HCOO]-	NXKAZKHSCKBZCB-UHFFFAOYSA-M	C21H36BrNO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]	Aralkylamines	199.3920969
Propantheline chloride|C11762	402.1841217	-1	[M-H]-	BCKRMIBTFWVFEV-UHFFFAOYSA-M	C23H30ClNO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C.[Cl-]	Xanthenes	200.6906584
Propantheline chloride|C11762	424.1661217	-1	[M+Na-2H]-	BCKRMIBTFWVFEV-UHFFFAOYSA-M	C23H30ClNO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C.[Cl-]	Xanthenes	201.8665776
Propantheline chloride|C11762	448.1896217	-1	[M+HCOO]-	BCKRMIBTFWVFEV-UHFFFAOYSA-M	C23H30ClNO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C.[Cl-]	Xanthenes	203.2549471
Miotine|C11763	221.129528	-1	[M-H]-	KQOUPMYYRQWZLI-UHFFFAOYSA-N	C12H18N2O2	CC(C1=CC(=CC=C1)OC(=O)NC)N(C)C	Phenyl methylcarbamates	155.0011491
Miotine|C11763	243.111528	-1	[M+Na-2H]-	KQOUPMYYRQWZLI-UHFFFAOYSA-N	C12H18N2O2	CC(C1=CC(=CC=C1)OC(=O)NC)N(C)C	Phenyl methylcarbamates	155.6716323
Miotine|C11763	267.135028	-1	[M+HCOO]-	KQOUPMYYRQWZLI-UHFFFAOYSA-N	C12H18N2O2	CC(C1=CC(=CC=C1)OC(=O)NC)N(C)C	Phenyl methylcarbamates	156.5059418
Sarin|C11764	139.0329445	-1	[M-H]-	DYAHQFWOVKZOOW-UHFFFAOYSA-N	C4H10FO2P	CC(C)OP(=O)(C)F	Phosphonic acid esters	130.9472936
Sarin|C11764	161.0149445	-1	[M+Na-2H]-	DYAHQFWOVKZOOW-UHFFFAOYSA-N	C4H10FO2P	CC(C)OP(=O)(C)F	Phosphonic acid esters	134.3728536
Sarin|C11764	185.0384445	-1	[M+HCOO]-	DYAHQFWOVKZOOW-UHFFFAOYSA-N	C4H10FO2P	CC(C)OP(=O)(C)F	Phosphonic acid esters	138.1629509
1-Methyl-1,6-dihydropyridine-2-carbaldoxime|C11765	137.072013	-1	[M-H]-	ZWDNKJLSSOTOJV-SOFGYWHQSA-N	C7H10N2O	CN1C=CCC=C1/C=N/O	Dihydropyridines	128.9145846
1-Methyl-1,6-dihydropyridine-2-carbaldoxime|C11765	159.054013	-1	[M+Na-2H]-	ZWDNKJLSSOTOJV-SOFGYWHQSA-N	C7H10N2O	CN1C=CCC=C1/C=N/O	Dihydropyridines	130.6608148
1-Methyl-1,6-dihydropyridine-2-carbaldoxime|C11765	183.077513	-1	[M+HCOO]-	ZWDNKJLSSOTOJV-SOFGYWHQSA-N	C7H10N2O	CN1C=CCC=C1/C=N/O	Dihydropyridines	132.6360001
Rivastigmine|C11766	249.1608281	-1	[M-H]-	XSVMFMHYUFZWBK-NSHDSACASA-N	C14H22N2O2	CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C	Phenoxy compounds	164.8076141
Rivastigmine|C11766	271.1428281	-1	[M+Na-2H]-	XSVMFMHYUFZWBK-NSHDSACASA-N	C14H22N2O2	CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C	Phenoxy compounds	165.4175302
Rivastigmine|C11766	295.1663281	-1	[M+HCOO]-	XSVMFMHYUFZWBK-NSHDSACASA-N	C14H22N2O2	CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C	Phenoxy compounds	166.1967984
Xanomeline|C11767	280.1488835	-1	[M-H]-	JOLJIIDDOBNFHW-UHFFFAOYSA-N	C14H23N3OS	CCCCCCOC1=NSN=C1C2=CCCN(C2)C	Alkyl aryl ethers	169.7395447
Xanomeline|C11767	302.1308835	-1	[M+Na-2H]-	JOLJIIDDOBNFHW-UHFFFAOYSA-N	C14H23N3OS	CCCCCCOC1=NSN=C1C2=CCCN(C2)C	Alkyl aryl ethers	170.2699961
Xanomeline|C11767	326.1543835	-1	[M+HCOO]-	JOLJIIDDOBNFHW-UHFFFAOYSA-N	C14H23N3OS	CCCCCCOC1=NSN=C1C2=CCCN(C2)C	Alkyl aryl ethers	170.9717817
Levonordefrin|C11768	182.0822434	-1	[M-H]-	GEFQWZLICWMTKF-CDUCUWFYSA-N	C9H13NO3	C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N	Phenylpropanes	139.4899173
Levonordefrin|C11768	204.0642434	-1	[M+Na-2H]-	GEFQWZLICWMTKF-CDUCUWFYSA-N	C9H13NO3	C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N	Phenylpropanes	140.438845
Levonordefrin|C11768	228.0877434	-1	[M+HCOO]-	GEFQWZLICWMTKF-CDUCUWFYSA-N	C9H13NO3	C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N	Phenylpropanes	141.5612073
R-Soterenol|C11769	287.1070783	-1	[M-H]-	HHRNQOGXBRYCHF-LBPRGKRZSA-N	C12H20N2O4S	CC(C)NC[C@@H](C1=CC(=C(C=C1)O)NS(=O)(=O)C)O	Sulfanilides	164.8264837
R-Soterenol|C11769	309.0890783	-1	[M+Na-2H]-	HHRNQOGXBRYCHF-LBPRGKRZSA-N	C12H20N2O4S	CC(C)NC[C@@H](C1=CC(=C(C=C1)O)NS(=O)(=O)C)O	Sulfanilides	165.4001994
R-Soterenol|C11769	333.1125783	-1	[M+HCOO]-	HHRNQOGXBRYCHF-LBPRGKRZSA-N	C12H20N2O4S	CC(C)NC[C@@H](C1=CC(=C(C=C1)O)NS(=O)(=O)C)O	Sulfanilides	166.1426782
R-Salbutamol|C11770	238.1448437	-1	[M-H]-	NDAUXUAQIAJITI-LBPRGKRZSA-N	C13H21NO3	CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O	Benzyl alcohols	158.7566174
R-Salbutamol|C11770	260.1268437	-1	[M+Na-2H]-	NDAUXUAQIAJITI-LBPRGKRZSA-N	C13H21NO3	CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O	Benzyl alcohols	159.4523364
R-Salbutamol|C11770	284.1503437	-1	[M+HCOO]-	NDAUXUAQIAJITI-LBPRGKRZSA-N	C13H21NO3	CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O	Benzyl alcohols	160.3198435
Salmefamol|C11771	330.1710585	-1	[M-H]-	VPMWDFRZSIMDKW-UHFFFAOYSA-N	C19H25NO4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)CO)O	Amphetamines and derivatives	181.9426729
Salmefamol|C11771	352.1530585	-1	[M+Na-2H]-	VPMWDFRZSIMDKW-UHFFFAOYSA-N	C19H25NO4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)CO)O	Amphetamines and derivatives	182.3588341
Salmefamol|C11771	376.1765585	-1	[M+HCOO]-	VPMWDFRZSIMDKW-UHFFFAOYSA-N	C19H25NO4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)CO)O	Amphetamines and derivatives	182.9522664
DCI|C11772	246.0457696	-1	[M-H]-	VKMGSWIFEHZQRS-NSHDSACASA-N	C11H15Cl2NO	CC(C)NC[C@@H](C1=CC(=C(C=C1)Cl)Cl)O	Dichlorobenzenes	154.2935685
DCI|C11772	268.0277696	-1	[M+Na-2H]-	VKMGSWIFEHZQRS-NSHDSACASA-N	C11H15Cl2NO	CC(C)NC[C@@H](C1=CC(=C(C=C1)Cl)Cl)O	Dichlorobenzenes	155.1345281
DCI|C11772	292.0512696	-1	[M+HCOO]-	VKMGSWIFEHZQRS-NSHDSACASA-N	C11H15Cl2NO	CC(C)NC[C@@H](C1=CC(=C(C=C1)Cl)Cl)O	Dichlorobenzenes	156.1531666
Epanolol|C11773	368.1615564	-1	[M-H]-	YARKMNAWFIMDKV-UHFFFAOYSA-N	C20H23N3O4	C1=CC=C(C(=C1)C#N)OCC(CNCCNC(=O)CC2=CC=C(C=C2)O)O	Phenol ethers	186.7146524
Epanolol|C11773	390.1435564	-1	[M+Na-2H]-	YARKMNAWFIMDKV-UHFFFAOYSA-N	C20H23N3O4	C1=CC=C(C(=C1)C#N)OCC(CNCCNC(=O)CC2=CC=C(C=C2)O)O	Phenol ethers	187.0994034
Epanolol|C11773	414.1670564	-1	[M+HCOO]-	YARKMNAWFIMDKV-UHFFFAOYSA-N	C20H23N3O4	C1=CC=C(C(=C1)C#N)OCC(CNCCNC(=O)CC2=CC=C(C=C2)O)O	Phenol ethers	187.6624568
Primidolol|C11774	332.1615564	-1	[M-H]-	RETPFDTUCPKFEC-UHFFFAOYSA-N	C17H23N3O4	CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O	Phenol ethers	181.4275239
Primidolol|C11774	354.1435564	-1	[M+Na-2H]-	RETPFDTUCPKFEC-UHFFFAOYSA-N	C17H23N3O4	CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O	Phenol ethers	181.6217807
Primidolol|C11774	378.1670564	-1	[M+HCOO]-	RETPFDTUCPKFEC-UHFFFAOYSA-N	C17H23N3O4	CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O	Phenol ethers	181.966723
Xamoterol|C11775	338.1721211	-1	[M-H]-	DXPOSRCHIDYWHW-UHFFFAOYSA-N	C16H25N3O5	C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O	Morpholine carboxylic acids and derivatives	178.614373
Xamoterol|C11775	360.1541211	-1	[M+Na-2H]-	DXPOSRCHIDYWHW-UHFFFAOYSA-N	C16H25N3O5	C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O	Morpholine carboxylic acids and derivatives	179.0931212
Xamoterol|C11775	384.1776211	-1	[M+HCOO]-	DXPOSRCHIDYWHW-UHFFFAOYSA-N	C16H25N3O5	C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O	Morpholine carboxylic acids and derivatives	179.7489723
alpha-Methyl-m-tyramine|C11776	150.0924141	-1	[M-H]-	WTDGMHYYGNJEKQ-UHFFFAOYSA-N	C9H13NO	CC(CC1=CC(=CC=C1)O)N	Amphetamines and derivatives	133.6571263
alpha-Methyl-m-tyramine|C11776	172.0744141	-1	[M+Na-2H]-	WTDGMHYYGNJEKQ-UHFFFAOYSA-N	C9H13NO	CC(CC1=CC(=CC=C1)O)N	Amphetamines and derivatives	135.1090921
alpha-Methyl-m-tyramine|C11776	196.0979141	-1	[M+HCOO]-	WTDGMHYYGNJEKQ-UHFFFAOYSA-N	C9H13NO	CC(CC1=CC(=CC=C1)O)N	Amphetamines and derivatives	136.771722
Iproniazid|C11777	178.0985621	-1	[M-H]-	NYMGNSNKLVNMIA-UHFFFAOYSA-N	C9H13N3O	CC(C)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	141.5098884
Iproniazid|C11777	200.0805621	-1	[M+Na-2H]-	NYMGNSNKLVNMIA-UHFFFAOYSA-N	C9H13N3O	CC(C)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	142.5319726
Iproniazid|C11777	224.1040621	-1	[M+HCOO]-	NYMGNSNKLVNMIA-UHFFFAOYSA-N	C9H13N3O	CC(C)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	143.7311648
3-Acetylmorphine|C11778	326.1397583	-1	[M-H]-	GMLREHXYJDLZOU-LEPYJNQMSA-N	C19H21NO4	CC(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1	Morphinans	182.8833529
3-Acetylmorphine|C11778	348.1217583	-1	[M+Na-2H]-	GMLREHXYJDLZOU-LEPYJNQMSA-N	C19H21NO4	CC(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1	Morphinans	182.4648994
3-Acetylmorphine|C11778	372.1452583	-1	[M+HCOO]-	GMLREHXYJDLZOU-LEPYJNQMSA-N	C19H21NO4	CC(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1	Morphinans	182.1443596
Heterocodeine|C11779	298.1448437	-1	[M-H]-	FNAHUZTWOVOCTL-XSSYPUMDSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)OC	Morphinans	178.1367849
Heterocodeine|C11779	320.1268437	-1	[M+Na-2H]-	FNAHUZTWOVOCTL-XSSYPUMDSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)OC	Morphinans	177.6118028
Heterocodeine|C11779	344.1503437	-1	[M+HCOO]-	FNAHUZTWOVOCTL-XSSYPUMDSA-N	C18H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)OC	Morphinans	177.1678051
6-Ethylmorphine|C11780	312.1604938	-1	[M-H]-	SWYNUDMXTNTERF-SSTWWWIQSA-N	C19H23NO3	CCO[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C	Morphinans	181.8259046
6-Ethylmorphine|C11780	334.1424938	-1	[M+Na-2H]-	SWYNUDMXTNTERF-SSTWWWIQSA-N	C19H23NO3	CCO[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C	Morphinans	181.3860806
6-Ethylmorphine|C11780	358.1659938	-1	[M+HCOO]-	SWYNUDMXTNTERF-SSTWWWIQSA-N	C19H23NO3	CCO[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C	Morphinans	181.0401061
6-Acetylmorphine|C11781	326.1397583	-1	[M-H]-	JJGYGPZNTOPXGV-SSTWWWIQSA-N	C19H21NO4	CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C	Morphinans	182.9976135
6-Acetylmorphine|C11781	348.1217583	-1	[M+Na-2H]-	JJGYGPZNTOPXGV-SSTWWWIQSA-N	C19H21NO4	CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C	Morphinans	182.519758
6-Acetylmorphine|C11781	372.1452583	-1	[M+HCOO]-	JJGYGPZNTOPXGV-SSTWWWIQSA-N	C19H21NO4	CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C	Morphinans	182.1332993
Dihydromorphine|C11782	286.1448437	-1	[M-H]-	IJVCSMSMFSCRME-KBQPJGBKSA-N	C17H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)O	Morphinans	174.5307684
Dihydromorphine|C11782	308.1268437	-1	[M+Na-2H]-	IJVCSMSMFSCRME-KBQPJGBKSA-N	C17H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)O	Morphinans	174.0175328
Dihydromorphine|C11782	332.1503437	-1	[M+HCOO]-	IJVCSMSMFSCRME-KBQPJGBKSA-N	C17H21NO3	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)O	Morphinans	173.5837878
Minovincinine|C11783	353.1870429	-1	[M-H]-	BKMGDPNQILJWLI-VFZBCNBRSA-N	C21H26N2O3	CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O	Aspidospermatan-type alkaloids	191.9583145
Minovincinine|C11783	375.1690429	-1	[M+Na-2H]-	BKMGDPNQILJWLI-VFZBCNBRSA-N	C21H26N2O3	CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O	Aspidospermatan-type alkaloids	191.8842283
Minovincinine|C11783	399.1925429	-1	[M+HCOO]-	BKMGDPNQILJWLI-VFZBCNBRSA-N	C21H26N2O3	CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O	Aspidospermatan-type alkaloids	191.9486614
Echitovenine|C11784	395.1976076	-1	[M-H]-	UELNVPGLHDEZFM-PKQGEJGHSA-N	C23H28N2O4	CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C	Aspidospermatan-type alkaloids	199.7426306
Echitovenine|C11784	417.1796076	-1	[M+Na-2H]-	UELNVPGLHDEZFM-PKQGEJGHSA-N	C23H28N2O4	CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C	Aspidospermatan-type alkaloids	200.0597563
Echitovenine|C11784	441.2031076	-1	[M+HCOO]-	UELNVPGLHDEZFM-PKQGEJGHSA-N	C23H28N2O4	CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C	Aspidospermatan-type alkaloids	200.5587387
Normorphine|C11785	270.1135435	-1	[M-H]-	ONBWJWYUHXVEJS-ZTYRTETDSA-N	C16H17NO3	C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O	Morphinans	168.7258538
Normorphine|C11785	292.0955435	-1	[M+Na-2H]-	ONBWJWYUHXVEJS-ZTYRTETDSA-N	C16H17NO3	C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O	Morphinans	167.9637592
Normorphine|C11785	316.1190435	-1	[M+HCOO]-	ONBWJWYUHXVEJS-ZTYRTETDSA-N	C16H17NO3	C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O	Morphinans	167.2509415
Morphine N-oxide|C11786	300.1241082	-1	[M-H]-	AMAPEXTUMXQULJ-APQDOHRLSA-N	C17H19NO4	C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O)[O-]	Morphinans	178.1897758
Morphine N-oxide|C11786	322.1061082	-1	[M+Na-2H]-	AMAPEXTUMXQULJ-APQDOHRLSA-N	C17H19NO4	C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O)[O-]	Morphinans	178.1796991
Morphine N-oxide|C11786	346.1296082	-1	[M+HCOO]-	AMAPEXTUMXQULJ-APQDOHRLSA-N	C17H19NO4	C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O)[O-]	Morphinans	178.2605063
Nalorphine|C11787	310.1448437	-1	[M-H]-	UIQMVEYFGZJHCZ-SSTWWWIQSA-N	C19H21NO3	C=CCN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O	Morphinans	179.5525335
Nalorphine|C11787	332.1268437	-1	[M+Na-2H]-	UIQMVEYFGZJHCZ-SSTWWWIQSA-N	C19H21NO3	C=CCN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O	Morphinans	178.989826
Nalorphine|C11787	356.1503437	-1	[M+HCOO]-	UIQMVEYFGZJHCZ-SSTWWWIQSA-N	C19H21NO3	C=CCN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O	Morphinans	178.5091185
17-Methylmorphinan|C11788	240.1757499	-1	[M-H]-	IHBSVVZENGBQDY-BBWFWOEESA-N	C17H23N	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=CC=CC=C34	Morphinans	167.6223429
17-Methylmorphinan|C11788	262.1577499	-1	[M+Na-2H]-	IHBSVVZENGBQDY-BBWFWOEESA-N	C17H23N	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=CC=CC=C34	Morphinans	167.4155344
17-Methylmorphinan|C11788	286.1812499	-1	[M+HCOO]-	IHBSVVZENGBQDY-BBWFWOEESA-N	C17H23N	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=CC=CC=C34	Morphinans	167.3070338
Metazocine|C11789	230.1550145	-1	[M-H]-	YGSVZRIZCHZUHB-COLVAYQJSA-N	C15H21NO	C[C@H]1[C@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)O	2,6-dimethyl-3-benzazocines	162.4304688
Metazocine|C11789	252.1370145	-1	[M+Na-2H]-	YGSVZRIZCHZUHB-COLVAYQJSA-N	C15H21NO	C[C@H]1[C@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)O	2,6-dimethyl-3-benzazocines	162.4598548
Metazocine|C11789	276.1605145	-1	[M+HCOO]-	YGSVZRIZCHZUHB-COLVAYQJSA-N	C15H21NO	C[C@H]1[C@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)O	2,6-dimethyl-3-benzazocines	162.6028679
Phenazocine|C11790	320.2019647	-1	[M-H]-	ZQHYKVKNPWDQSL-KNXBSLHKSA-N	C22H27NO	C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O	2,6-dimethyl-3-benzazocines	186.9367653
Phenazocine|C11790	342.1839647	-1	[M+Na-2H]-	ZQHYKVKNPWDQSL-KNXBSLHKSA-N	C22H27NO	C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O	2,6-dimethyl-3-benzazocines	186.5827244
Phenazocine|C11790	366.2074647	-1	[M+HCOO]-	ZQHYKVKNPWDQSL-KNXBSLHKSA-N	C22H27NO	C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O	2,6-dimethyl-3-benzazocines	186.3362798
Bremazocine|C11791	314.2125294	-1	[M-H]-	ZDXGFIXMPOUDFF-XLIONFOSSA-N	C20H29NO2	CC[C@@]12CCN([C@@H](C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O	4-hydroxy-6,7-benzomorphans	183.4581103
Bremazocine|C11791	336.1945294	-1	[M+Na-2H]-	ZDXGFIXMPOUDFF-XLIONFOSSA-N	C20H29NO2	CC[C@@]12CCN([C@@H](C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O	4-hydroxy-6,7-benzomorphans	183.5018255
Bremazocine|C11791	360.2180294	-1	[M+HCOO]-	ZDXGFIXMPOUDFF-XLIONFOSSA-N	C20H29NO2	CC[C@@]12CCN([C@@H](C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O	4-hydroxy-6,7-benzomorphans	183.6859945
Ketobemidone|C11792	246.1499291	-1	[M-H]-	ALFGKMXHOUSVAD-UHFFFAOYSA-N	C15H21NO2	CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O	Phenylpiperidines	163.8438282
Ketobemidone|C11792	268.1319291	-1	[M+Na-2H]-	ALFGKMXHOUSVAD-UHFFFAOYSA-N	C15H21NO2	CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O	Phenylpiperidines	164.0678193
Ketobemidone|C11792	292.1554291	-1	[M+HCOO]-	ALFGKMXHOUSVAD-UHFFFAOYSA-N	C15H21NO2	CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O	Phenylpiperidines	164.4279806
Etorphine|C11793	410.2336588	-1	[M-H]-	CAHCBJPUTCKATP-NNFUYEGGSA-N	C25H33NO4	CCC[C@@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O	Morphinans	206.2427104
Etorphine|C11793	432.2156588	-1	[M+Na-2H]-	CAHCBJPUTCKATP-NNFUYEGGSA-N	C25H33NO4	CCC[C@@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O	Morphinans	206.9057159
Etorphine|C11793	456.2391588	-1	[M+HCOO]-	CAHCBJPUTCKATP-NNFUYEGGSA-N	C25H33NO4	CCC[C@@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O	Morphinans	207.7894045
Diprenorphine|C11794	424.2493089	-1	[M-H]-	OIJXLIIMXHRJJH-KNLIIKEYSA-N	C26H35NO4	CC(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O	Phenanthrenes and derivatives	204.2089657
Diprenorphine|C11794	446.2313089	-1	[M+Na-2H]-	OIJXLIIMXHRJJH-KNLIIKEYSA-N	C26H35NO4	CC(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O	Phenanthrenes and derivatives	204.780035
Diprenorphine|C11794	470.2548089	-1	[M+HCOO]-	OIJXLIIMXHRJJH-KNLIIKEYSA-N	C26H35NO4	CC(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O	Phenanthrenes and derivatives	205.5619278
Ethylketocyclazocine|C11795	298.1812292	-1	[M-H]-	SEJUQQOPVAUETF-SCTOPSOGSA-N	C19H25NO2	CC[C@@]12CCN([C@@H](C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4	4-hydroxy-6,7-benzomorphans	178.2674104
Ethylketocyclazocine|C11795	320.1632292	-1	[M+Na-2H]-	SEJUQQOPVAUETF-SCTOPSOGSA-N	C19H25NO2	CC[C@@]12CCN([C@@H](C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4	4-hydroxy-6,7-benzomorphans	178.1145464
Ethylketocyclazocine|C11795	344.1867292	-1	[M+HCOO]-	SEJUQQOPVAUETF-SCTOPSOGSA-N	C19H25NO2	CC[C@@]12CCN([C@@H](C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4	4-hydroxy-6,7-benzomorphans	178.0790416
U50488|C11796	367.134919	-1	[M-H]-	VQLPLYSROCPWFF-QZTJIDSGSA-N	C19H26Cl2N2O	CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	Phenylacetamides	184.1464412
U50488|C11796	389.116919	-1	[M+Na-2H]-	VQLPLYSROCPWFF-QZTJIDSGSA-N	C19H26Cl2N2O	CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	Phenylacetamides	184.6898969
U50488|C11796	413.140419	-1	[M+HCOO]-	VQLPLYSROCPWFF-QZTJIDSGSA-N	C19H26Cl2N2O	CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	Phenylacetamides	185.4208087
Tifluadom|C11797	392.1238116	-1	[M-H]-	NPGABYHTDVGGJK-UHFFFAOYSA-N	C22H20FN3OS	CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4	1,4-benzodiazepines	192.3938437
Tifluadom|C11797	414.1058116	-1	[M+Na-2H]-	NPGABYHTDVGGJK-UHFFFAOYSA-N	C22H20FN3OS	CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4	1,4-benzodiazepines	191.9650807
Tifluadom|C11797	438.1293116	-1	[M+HCOO]-	NPGABYHTDVGGJK-UHFFFAOYSA-N	C22H20FN3OS	CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4	1,4-benzodiazepines	191.6475363
Mepyramine|C11798	284.1768125	-1	[M-H]-	YECBIJXISLIIDS-UHFFFAOYSA-N	C17H23N3O	CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2	2-benzylaminopyridines	174.6333342
Mepyramine|C11798	306.1588125	-1	[M+Na-2H]-	YECBIJXISLIIDS-UHFFFAOYSA-N	C17H23N3O	CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2	2-benzylaminopyridines	174.7211757
Mepyramine|C11798	330.1823125	-1	[M+HCOO]-	YECBIJXISLIIDS-UHFFFAOYSA-N	C17H23N3O	CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2	2-benzylaminopyridines	174.9385113
SK&F 91581|C11799	197.0866176	-1	[M-H]-	RGIDMSNTKAZSFO-UHFFFAOYSA-N	C8H14N4S	CNC(=S)NCCCC1=CN=CN1	Imidazoles	145.7893762
SK&F 91581|C11799	219.0686176	-1	[M+Na-2H]-	RGIDMSNTKAZSFO-UHFFFAOYSA-N	C8H14N4S	CNC(=S)NCCCC1=CN=CN1	Imidazoles	146.9567359
SK&F 91581|C11799	243.0921176	-1	[M+HCOO]-	RGIDMSNTKAZSFO-UHFFFAOYSA-N	C8H14N4S	CNC(=S)NCCCC1=CN=CN1	Imidazoles	148.3189841
Thiaburimamide|C11800	229.0586886	-1	[M-H]-	XOJHLCFQADZPHU-UHFFFAOYSA-N	C8H14N4S2	CNC(=S)NCCSCC1=CN=CN1	Imidazoles	150.9320257
Thiaburimamide|C11800	251.0406886	-1	[M+Na-2H]-	XOJHLCFQADZPHU-UHFFFAOYSA-N	C8H14N4S2	CNC(=S)NCCSCC1=CN=CN1	Imidazoles	151.9905036
Thiaburimamide|C11800	275.0641886	-1	[M+HCOO]-	XOJHLCFQADZPHU-UHFFFAOYSA-N	C8H14N4S2	CNC(=S)NCCSCC1=CN=CN1	Imidazoles	153.2365114
4-Methylburimamide|C11801	225.1179177	-1	[M-H]-	UKUMBWIAJWVEDN-UHFFFAOYSA-N	C10H18N4S	CC1=C(N=CN1)CCCCNC(=S)NC	Imidazoles	155.32593
4-Methylburimamide|C11801	247.0999177	-1	[M+Na-2H]-	UKUMBWIAJWVEDN-UHFFFAOYSA-N	C10H18N4S	CC1=C(N=CN1)CCCCNC(=S)NC	Imidazoles	156.2808791
4-Methylburimamide|C11801	271.1234177	-1	[M+HCOO]-	UKUMBWIAJWVEDN-UHFFFAOYSA-N	C10H18N4S	CC1=C(N=CN1)CCCCNC(=S)NC	Imidazoles	157.428281
Oxaburimamide|C11802	213.0815322	-1	[M-H]-	QQUBTDIFERAUKW-UHFFFAOYSA-N	C8H14N4OS	CNC(=S)NCCOCC1=CN=CN1	Imidazoles	148.6427846
Oxaburimamide|C11802	235.0635322	-1	[M+Na-2H]-	QQUBTDIFERAUKW-UHFFFAOYSA-N	C8H14N4OS	CNC(=S)NCCOCC1=CN=CN1	Imidazoles	149.6770075
Oxaburimamide|C11802	259.0870322	-1	[M+HCOO]-	QQUBTDIFERAUKW-UHFFFAOYSA-N	C8H14N4OS	CNC(=S)NCCOCC1=CN=CN1	Imidazoles	150.8937485
Oxmetidine|C11803	398.1292107	-1	[M-H]-	YTBDPHYVGACIPC-UHFFFAOYSA-N	C19H21N5O3S	CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4	Benzodioxoles	191.0582688
Oxmetidine|C11803	420.1112107	-1	[M+Na-2H]-	YTBDPHYVGACIPC-UHFFFAOYSA-N	C19H21N5O3S	CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4	Benzodioxoles	191.0350207
Oxmetidine|C11803	444.1347107	-1	[M+HCOO]-	YTBDPHYVGACIPC-UHFFFAOYSA-N	C19H21N5O3S	CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4	Benzodioxoles	191.1578376
Lamtidine|C11804	343.2251597	-1	[M-H]-	NRIGRKAXOLMTSK-UHFFFAOYSA-N	C18H28N6O	CN1C(=NC(=N1)N)NCCCOC2=CC=CC(=C2)CN3CCCCC3	N-benzylpiperidines	182.8361347
Lamtidine|C11804	365.2071597	-1	[M+Na-2H]-	NRIGRKAXOLMTSK-UHFFFAOYSA-N	C18H28N6O	CN1C(=NC(=N1)N)NCCCOC2=CC=CC(=C2)CN3CCCCC3	N-benzylpiperidines	183.3054606
Lamtidine|C11804	389.2306597	-1	[M+HCOO]-	NRIGRKAXOLMTSK-UHFFFAOYSA-N	C18H28N6O	CN1C(=NC(=N1)N)NCCCOC2=CC=CC(=C2)CN3CCCCC3	N-benzylpiperidines	183.9573347
Loxtidine|C11805	358.2248254	-1	[M-H]-	VTLNPNNUIJHJQB-UHFFFAOYSA-N	C19H29N5O2	CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3	N-benzylpiperidines	184.9124561
Loxtidine|C11805	380.2068254	-1	[M+Na-2H]-	VTLNPNNUIJHJQB-UHFFFAOYSA-N	C19H29N5O2	CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3	N-benzylpiperidines	185.5099104
Loxtidine|C11805	404.2303254	-1	[M+HCOO]-	VTLNPNNUIJHJQB-UHFFFAOYSA-N	C19H29N5O2	CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3	N-benzylpiperidines	186.3045892
Pantoprazole|C11806	382.0678335	-1	[M-H]-	IQPSEEYGBUAQFF-UHFFFAOYSA-N	C16H15F2N3O4S	COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC	Sulfinylbenzimidazoles	182.6525873
Pantoprazole|C11806	404.0498335	-1	[M+Na-2H]-	IQPSEEYGBUAQFF-UHFFFAOYSA-N	C16H15F2N3O4S	COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC	Sulfinylbenzimidazoles	182.251626
Pantoprazole|C11806	428.0733335	-1	[M+HCOO]-	IQPSEEYGBUAQFF-UHFFFAOYSA-N	C16H15F2N3O4S	COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC	Sulfinylbenzimidazoles	181.9510137
Vinorine|C11807	333.1608281	-1	[M-H]-	CLDVMRAEPFQOSD-WEOXKLFPSA-N	C21H22N2O2	C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56	Ajmaline-sarpagine alkaloids	190.6305596
Vinorine|C11807	355.1428281	-1	[M+Na-2H]-	CLDVMRAEPFQOSD-WEOXKLFPSA-N	C21H22N2O2	C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56	Ajmaline-sarpagine alkaloids	190.1760985
Vinorine|C11807	379.1663281	-1	[M+HCOO]-	CLDVMRAEPFQOSD-WEOXKLFPSA-N	C21H22N2O2	C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56	Ajmaline-sarpagine alkaloids	189.8256369
1,2-Dihydrovomilenine|C11808	351.1713928	-1	[M-H]-	DRMGJVPVCAJMDJ-OEJJZAABSA-N	C21H24N2O3	C/C=C/1\[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4	Ajmaline-sarpagine alkaloids	192.6413815
1,2-Dihydrovomilenine|C11808	373.1533928	-1	[M+Na-2H]-	DRMGJVPVCAJMDJ-OEJJZAABSA-N	C21H24N2O3	C/C=C/1\[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4	Ajmaline-sarpagine alkaloids	192.3672166
1,2-Dihydrovomilenine|C11808	397.1768928	-1	[M+HCOO]-	DRMGJVPVCAJMDJ-OEJJZAABSA-N	C21H24N2O3	C/C=C/1\[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4	Ajmaline-sarpagine alkaloids	192.2167379
17-O-Acetylnorajmaline|C11809	353.1870429	-1	[M-H]-	VAOXSMUPPRUEKF-VFHMDEBLSA-N	C21H26N2O3	CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4	Ajmaline-sarpagine alkaloids	192.949955
17-O-Acetylnorajmaline|C11809	375.1690429	-1	[M+Na-2H]-	VAOXSMUPPRUEKF-VFHMDEBLSA-N	C21H26N2O3	CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4	Ajmaline-sarpagine alkaloids	192.7992435
17-O-Acetylnorajmaline|C11809	399.1925429	-1	[M+HCOO]-	VAOXSMUPPRUEKF-VFHMDEBLSA-N	C21H26N2O3	CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4	Ajmaline-sarpagine alkaloids	192.7846633
Norajmaline|C11810	311.1764782	-1	[M-H]-	HIOAYNMZFIHQNS-DKPBEWKJSA-N	C19H24N2O2	CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4	Ajmaline-sarpagine alkaloids	185.1396807
Norajmaline|C11810	333.1584782	-1	[M+Na-2H]-	HIOAYNMZFIHQNS-DKPBEWKJSA-N	C19H24N2O2	CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4	Ajmaline-sarpagine alkaloids	184.6922466
Norajmaline|C11810	357.1819782	-1	[M+HCOO]-	HIOAYNMZFIHQNS-DKPBEWKJSA-N	C19H24N2O2	CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4	Ajmaline-sarpagine alkaloids	184.3464537
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate|C11811	260.9934407	-1	[M-H]-	MDSIZRKJVDMQOQ-GORDUTHDSA-N	C5H12O8P2	C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO	Isoprenoid phosphates	148.2496853
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate|C11811	282.9754407	-1	[M+Na-2H]-	MDSIZRKJVDMQOQ-GORDUTHDSA-N	C5H12O8P2	C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO	Isoprenoid phosphates	149.3346273
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate|C11811	306.9989407	-1	[M+HCOO]-	MDSIZRKJVDMQOQ-GORDUTHDSA-N	C5H12O8P2	C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO	Isoprenoid phosphates	150.6090262
Lochnerinine|C11812	381.1819575	-1	[M-H]-	YKTXUUJZENEUGL-MKHRZCKRSA-N	C22H26N2O4	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC	Aspidospermatan-type alkaloids	197.8380784
Lochnerinine|C11812	403.1639575	-1	[M+Na-2H]-	YKTXUUJZENEUGL-MKHRZCKRSA-N	C22H26N2O4	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC	Aspidospermatan-type alkaloids	197.8216428
Lochnerinine|C11812	427.1874575	-1	[M+HCOO]-	YKTXUUJZENEUGL-MKHRZCKRSA-N	C22H26N2O4	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC	Aspidospermatan-type alkaloids	197.9549026
Demethylalangiside|C11813	490.1718464	-1	[M-H]-	ODZVWJRTEQQVCO-RJRDEGSCSA-N	C24H29NO10	C=C[C@@H]1[C@@H]2C[C@@H]3C4=CC(=C(C=C4CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	O-glycosyl compounds	207.8112527
Demethylalangiside|C11813	512.1538464	-1	[M+Na-2H]-	ODZVWJRTEQQVCO-RJRDEGSCSA-N	C24H29NO10	C=C[C@@H]1[C@@H]2C[C@@H]3C4=CC(=C(C=C4CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	O-glycosyl compounds	208.8000433
Demethylalangiside|C11813	536.1773464	-1	[M+HCOO]-	ODZVWJRTEQQVCO-RJRDEGSCSA-N	C24H29NO10	C=C[C@@H]1[C@@H]2C[C@@H]3C4=CC(=C(C=C4CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	O-glycosyl compounds	210.0396591
Protoemetine|C11816	316.1917939	-1	[M-H]-	BBVFHYCHEWCGBH-ZQIUZPCESA-N	C19H27NO3	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC=O)OC)OC	Quinolizidines	183.6309192
Protoemetine|C11816	338.1737939	-1	[M+Na-2H]-	BBVFHYCHEWCGBH-ZQIUZPCESA-N	C19H27NO3	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC=O)OC)OC	Quinolizidines	183.9829076
Protoemetine|C11816	362.1972939	-1	[M+HCOO]-	BBVFHYCHEWCGBH-ZQIUZPCESA-N	C19H27NO3	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC=O)OC)OC	Quinolizidines	184.5096184
Deoxytubulosine|C11817	458.2812777	-1	[M-H]-	AVJZNOIWPGXYKM-LXFCCGDJSA-N	C29H37N3O2	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC	Harmala alkaloids	216.7564222
Deoxytubulosine|C11817	480.2632777	-1	[M+Na-2H]-	AVJZNOIWPGXYKM-LXFCCGDJSA-N	C29H37N3O2	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC	Harmala alkaloids	218.1498013
Deoxytubulosine|C11817	504.2867777	-1	[M+HCOO]-	AVJZNOIWPGXYKM-LXFCCGDJSA-N	C29H37N3O2	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC	Harmala alkaloids	219.8422223
alpha-Methyl-m-tyrosine|C11820	194.0822434	-1	[M-H]-	CAHPJJJZLQXPKS-UHFFFAOYSA-N	C10H13NO3	CC(CC1=CC(=CC=C1)O)(C(=O)O)N	Phenylpropanoic acids	142.3773252
alpha-Methyl-m-tyrosine|C11820	216.0642434	-1	[M+Na-2H]-	CAHPJJJZLQXPKS-UHFFFAOYSA-N	C10H13NO3	CC(CC1=CC(=CC=C1)O)(C(=O)O)N	Phenylpropanoic acids	143.1079141
alpha-Methyl-m-tyrosine|C11820	240.0877434	-1	[M+HCOO]-	CAHPJJJZLQXPKS-UHFFFAOYSA-N	C10H13NO3	CC(CC1=CC(=CC=C1)O)(C(=O)O)N	Phenylpropanoic acids	143.9956669
5-Hydroxyisourate|C11821	183.0159546	-1	[M-H]-	LTQYPAVLAYVKTK-UHFFFAOYSA-N	C5H4N4O4	C12=NC(=O)NC1(C(=O)NC(=O)N2)O	Xanthines	131.2181479
5-Hydroxyisourate|C11821	204.9979546	-1	[M+Na-2H]-	LTQYPAVLAYVKTK-UHFFFAOYSA-N	C5H4N4O4	C12=NC(=O)NC1(C(=O)NC(=O)N2)O	Xanthines	131.4877739
5-Hydroxyisourate|C11821	229.0214546	-1	[M+HCOO]-	LTQYPAVLAYVKTK-UHFFFAOYSA-N	C5H4N4O4	C12=NC(=O)NC1(C(=O)NC(=O)N2)O	Xanthines	131.8505696
2-Aminomalonate semialdehyde|C11822	102.0196431	-1	[M-H]-	XMTCKNXTTXDPJX-REOHCLBHSA-N	C3H5NO3	C(=O)[C@@H](C(=O)O)N	Alpha amino acids	119.4401835
2-Aminomalonate semialdehyde|C11822	124.0016431	-1	[M+Na-2H]-	XMTCKNXTTXDPJX-REOHCLBHSA-N	C3H5NO3	C(=O)[C@@H](C(=O)O)N	Alpha amino acids	123.2611673
2-Aminomalonate semialdehyde|C11822	148.0251431	-1	[M+HCOO]-	XMTCKNXTTXDPJX-REOHCLBHSA-N	C3H5NO3	C(=O)[C@@H](C(=O)O)N	Alpha amino acids	127.4722859
13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester|C11829	613.2306622	-1	[M-H]-	MVCDIAGKFJFPBB-UHFFFAOYSA-M	C35H34MgN4O5	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)C(CC(=O)OC)O)C)C(=C3C)C=C)C=C.[Mg+2]	NA	244.6916832
13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester|C11829	635.2126622	-1	[M+Na-2H]-	MVCDIAGKFJFPBB-UHFFFAOYSA-M	C35H34MgN4O5	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)C(CC(=O)OC)O)C)C(=C3C)C=C)C=C.[Mg+2]	NA	247.7273391
13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester|C11829	659.2361622	-1	[M+HCOO]-	MVCDIAGKFJFPBB-UHFFFAOYSA-M	C35H34MgN4O5	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)C(CC(=O)OC)O)C)C(=C3C)C=C)C=C.[Mg+2]	NA	251.1962182
13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester|C11830	611.2150121	-1	[M-H]-	IOQIILLGNAOXJE-UHFFFAOYSA-L	C35H32MgN4O5	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)C(=O)CC(=O)OC)C)C(=C3C)C=C)C=C.[Mg+2]	NA	244.5678702
13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester|C11830	633.1970121	-1	[M+Na-2H]-	IOQIILLGNAOXJE-UHFFFAOYSA-L	C35H32MgN4O5	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)C(=O)CC(=O)OC)C)C(=C3C)C=C)C=C.[Mg+2]	NA	247.4997626
13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester|C11830	657.2205121	-1	[M+HCOO]-	IOQIILLGNAOXJE-UHFFFAOYSA-L	C35H32MgN4O5	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)C(=O)CC(=O)OC)C)C(=C3C)C=C)C=C.[Mg+2]	NA	250.8555145
Divinylprotochlorophyllide|C11831	609.199362	-1	[M-H]-	YXBIPIDDNARELO-JSSVAETHSA-L	C35H30MgN4O5	CC1=C(C2=CC3=NC(=CC4=C(C5=C([N-]4)C(=C6C(=C(C(=N6)C=C1[N-]2)C)CCC(=O)O)[C@H](C5=O)C(=O)OC)C)C(=C3C)C=C)C=C.[Mg+2]	NA	243.4629466
Divinylprotochlorophyllide|C11831	631.181362	-1	[M+Na-2H]-	YXBIPIDDNARELO-JSSVAETHSA-L	C35H30MgN4O5	CC1=C(C2=CC3=NC(=CC4=C(C5=C([N-]4)C(=C6C(=C(C(=N6)C=C1[N-]2)C)CCC(=O)O)[C@H](C5=O)C(=O)OC)C)C(=C3C)C=C)C=C.[Mg+2]	NA	245.9838401
Divinylprotochlorophyllide|C11831	655.204862	-1	[M+HCOO]-	YXBIPIDDNARELO-JSSVAETHSA-L	C35H30MgN4O5	CC1=C(C2=CC3=NC(=CC4=C(C5=C([N-]4)C(=C6C(=C(C(=N6)C=C1[N-]2)C)CCC(=O)O)[C@H](C5=O)C(=O)OC)C)C(=C3C)C=C)C=C.[Mg+2]	NA	248.8909273
Divinyl chlorophyllide a|C11832	611.2150121	-1	[M-H]-	IQLDSMIBDORHSF-NYABAGMLSA-L	C35H32MgN4O5	C[C@H]1[C@@H](C2=C3[C@H](C(=O)C4=C3[N-]C(=C4C)C=C5C(=C(C(=N5)C=C6C(=C(C(=CC1=N2)[N-]6)C)C=C)C)C=C)C(=O)OC)CCC(=O)O.[Mg+2]	NA	243.3827802
Divinyl chlorophyllide a|C11832	633.1970121	-1	[M+Na-2H]-	IQLDSMIBDORHSF-NYABAGMLSA-L	C35H32MgN4O5	C[C@H]1[C@@H](C2=C3[C@H](C(=O)C4=C3[N-]C(=C4C)C=C5C(=C(C(=N5)C=C6C(=C(C(=CC1=N2)[N-]6)C)C=C)C)C=C)C(=O)OC)CCC(=O)O.[Mg+2]	NA	245.9662717
Divinyl chlorophyllide a|C11832	657.2205121	-1	[M+HCOO]-	IQLDSMIBDORHSF-NYABAGMLSA-L	C35H32MgN4O5	C[C@H]1[C@@H](C2=C3[C@H](C(=O)C4=C3[N-]C(=C4C)C=C5C(=C(C(=N5)C=C6C(=C(C(=CC1=N2)[N-]6)C)C=C)C)C=C)C(=O)OC)CCC(=O)O.[Mg+2]	NA	248.9420102
4-Benzyloxybenzyl alcohol|C11834	213.0920798	-1	[M-H]-	OEBIVOHKFYSBPE-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)CO	Phenol ethers	153.3458998
4-Benzyloxybenzyl alcohol|C11834	235.0740798	-1	[M+Na-2H]-	OEBIVOHKFYSBPE-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)CO	Phenol ethers	153.2714805
4-Benzyloxybenzyl alcohol|C11834	259.0975798	-1	[M+HCOO]-	OEBIVOHKFYSBPE-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)CO	Phenol ethers	153.288179
N-Butyryl-L-homoserine lactone|C11837	170.0822434	-1	[M-H]-	VFFNZZXXTGXBOG-LURJTMIESA-N	C8H13NO3	CCCC(=O)N[C@H]1CCOC1=O	N-acyl-alpha amino acids and derivatives	137.4649154
N-Butyryl-L-homoserine lactone|C11837	192.0642434	-1	[M+Na-2H]-	VFFNZZXXTGXBOG-LURJTMIESA-N	C8H13NO3	CCCC(=O)N[C@H]1CCOC1=O	N-acyl-alpha amino acids and derivatives	138.6897606
N-Butyryl-L-homoserine lactone|C11837	216.0877434	-1	[M+HCOO]-	VFFNZZXXTGXBOG-LURJTMIESA-N	C8H13NO3	CCCC(=O)N[C@H]1CCOC1=O	N-acyl-alpha amino acids and derivatives	140.1029521
(S)-4,5-Dihydroxypentane-2,3-dione|C11838	131.0349588	-1	[M-H]-	UYTRITJAZOPLCZ-BYPYZUCNSA-N	C5H8O4	CC(=O)C(=O)[C@H](CO)O	Monosaccharides	123.4316881
(S)-4,5-Dihydroxypentane-2,3-dione|C11838	153.0169588	-1	[M+Na-2H]-	UYTRITJAZOPLCZ-BYPYZUCNSA-N	C5H8O4	CC(=O)C(=O)[C@H](CO)O	Monosaccharides	126.0627569
(S)-4,5-Dihydroxypentane-2,3-dione|C11838	177.0404588	-1	[M+HCOO]-	UYTRITJAZOPLCZ-BYPYZUCNSA-N	C5H8O4	CC(=O)C(=O)[C@H](CO)O	Monosaccharides	128.992153
N-(3-Oxohexanoyl)homoserine lactone|C11839	212.0928081	-1	[M-H]-	YRYOXRMDHALAFL-UHFFFAOYSA-N	C10H15NO4	CCCC(=O)CC(=O)NC1CCOC1=O	N-acyl-alpha amino acids and derivatives	149.288049
N-(3-Oxohexanoyl)homoserine lactone|C11839	234.0748081	-1	[M+Na-2H]-	YRYOXRMDHALAFL-UHFFFAOYSA-N	C10H15NO4	CCCC(=O)CC(=O)NC1CCOC1=O	N-acyl-alpha amino acids and derivatives	149.8895029
N-(3-Oxohexanoyl)homoserine lactone|C11839	258.0983081	-1	[M+HCOO]-	YRYOXRMDHALAFL-UHFFFAOYSA-N	C10H15NO4	CCCC(=O)CC(=O)NC1CCOC1=O	N-acyl-alpha amino acids and derivatives	150.6423051
N-(3-Oxododecanoyl)homoserine lactone|C11840	296.1867086	-1	[M-H]-	PHSRRHGYXQCRPU-UHFFFAOYSA-N	C16H27NO4	CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O	N-acyl-alpha amino acids and derivatives	177.4147092
N-(3-Oxododecanoyl)homoserine lactone|C11840	318.1687086	-1	[M+Na-2H]-	PHSRRHGYXQCRPU-UHFFFAOYSA-N	C16H27NO4	CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O	N-acyl-alpha amino acids and derivatives	177.96396
N-(3-Oxododecanoyl)homoserine lactone|C11840	342.1922086	-1	[M+HCOO]-	PHSRRHGYXQCRPU-UHFFFAOYSA-N	C16H27NO4	CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O	N-acyl-alpha amino acids and derivatives	178.7084517
N-(3-Oxooctanoyl)homoserine lactone|C11841	240.1241082	-1	[M-H]-	FXCMGCFNLNFLSH-JTQLQIEISA-N	C12H19NO4	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	N-acyl-alpha amino acids and derivatives	159.2646582
N-(3-Oxooctanoyl)homoserine lactone|C11841	262.1061082	-1	[M+Na-2H]-	FXCMGCFNLNFLSH-JTQLQIEISA-N	C12H19NO4	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	N-acyl-alpha amino acids and derivatives	159.706931
N-(3-Oxooctanoyl)homoserine lactone|C11841	286.1296082	-1	[M+HCOO]-	FXCMGCFNLNFLSH-JTQLQIEISA-N	C12H19NO4	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	N-acyl-alpha amino acids and derivatives	160.3034583
N-(3-(S)-Hydroxybutyryl)homoserine lactone|C11842	186.077158	-1	[M-H]-	FIXDIFPJOFIIEC-ZBHICJROSA-N	C8H13NO4	C[C@@H](CC(=O)NC1CCOC1=O)O	N-acyl-alpha amino acids and derivatives	139.6587075
N-(3-(S)-Hydroxybutyryl)homoserine lactone|C11842	208.059158	-1	[M+Na-2H]-	FIXDIFPJOFIIEC-ZBHICJROSA-N	C8H13NO4	C[C@@H](CC(=O)NC1CCOC1=O)O	N-acyl-alpha amino acids and derivatives	140.6233583
N-(3-(S)-Hydroxybutyryl)homoserine lactone|C11842	232.082658	-1	[M+HCOO]-	FIXDIFPJOFIIEC-ZBHICJROSA-N	C8H13NO4	C[C@@H](CC(=O)NC1CCOC1=O)O	N-acyl-alpha amino acids and derivatives	141.7559343
2 -(Butylamido)-4-hydroxybutanoic acid|C11843	188.0928081	-1	[M-H]-	FWULQXYJOANGSS-UHFFFAOYSA-N	C8H15NO4	CCCC(=O)NC(CCO)C(=O)O	N-acyl-alpha amino acids	141.02198
2 -(Butylamido)-4-hydroxybutanoic acid|C11843	210.0748081	-1	[M+Na-2H]-	FWULQXYJOANGSS-UHFFFAOYSA-N	C8H15NO4	CCCC(=O)NC(CCO)C(=O)O	N-acyl-alpha amino acids	142.4036338
2 -(Butylamido)-4-hydroxybutanoic acid|C11843	234.0983081	-1	[M+HCOO]-	FWULQXYJOANGSS-UHFFFAOYSA-N	C8H15NO4	CCCC(=O)NC(CCO)C(=O)O	N-acyl-alpha amino acids	143.9927605
N-Heptanoylhomoserine lactone|C11844	212.1291936	-1	[M-H]-	FTMZLSDESAOPSZ-VIFPVBQESA-N	C11H19NO3	CCCCCCC(=O)N[C@H]1CCOC1=O	N-acyl-alpha amino acids and derivatives	152.9087044
N-Heptanoylhomoserine lactone|C11844	234.1111936	-1	[M+Na-2H]-	FTMZLSDESAOPSZ-VIFPVBQESA-N	C11H19NO3	CCCCCCC(=O)N[C@H]1CCOC1=O	N-acyl-alpha amino acids and derivatives	153.5878897
N-Heptanoylhomoserine lactone|C11844	258.1346936	-1	[M+HCOO]-	FTMZLSDESAOPSZ-VIFPVBQESA-N	C11H19NO3	CCCCCCC(=O)N[C@H]1CCOC1=O	N-acyl-alpha amino acids and derivatives	154.4325278
N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone|C11845	324.2180087	-1	[M-H]-	GFSFGXWHLLUVRK-UPVLWJCGSA-N	C18H31NO4	CCCCCC/C=C\CCCC(CC(=O)N[C@H]1CCOC1=O)O	N-acyl-alpha amino acids and derivatives	184.6011162
N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone|C11845	346.2000087	-1	[M+Na-2H]-	GFSFGXWHLLUVRK-UPVLWJCGSA-N	C18H31NO4	CCCCCC/C=C\CCCC(CC(=O)N[C@H]1CCOC1=O)O	N-acyl-alpha amino acids and derivatives	185.659851
N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone|C11845	370.2235087	-1	[M+HCOO]-	GFSFGXWHLLUVRK-UPVLWJCGSA-N	C18H31NO4	CCCCCC/C=C\CCCC(CC(=O)N[C@H]1CCOC1=O)O	N-acyl-alpha amino acids and derivatives	186.9732009
Cyclo(deltaAla-L-Val)|C11846	167.0825777	-1	[M-H]-	NFYRGJUKSGFWQF-LURJTMIESA-N	C8H12N2O2	CC(C)[C@H]1C(=O)NC(=C)C(=O)N1	Alpha amino acids and derivatives	136.0840155
Cyclo(deltaAla-L-Val)|C11846	189.0645777	-1	[M+Na-2H]-	NFYRGJUKSGFWQF-LURJTMIESA-N	C8H12N2O2	CC(C)[C@H]1C(=O)NC(=C)C(=O)N1	Alpha amino acids and derivatives	137.3535065
Cyclo(deltaAla-L-Val)|C11846	213.0880777	-1	[M+HCOO]-	NFYRGJUKSGFWQF-LURJTMIESA-N	C8H12N2O2	CC(C)[C@H]1C(=O)NC(=C)C(=O)N1	Alpha amino acids and derivatives	138.8133536
Cyclo(L-Phe-L-Pro)|C11847	243.1138779	-1	[M-H]-	QZBUWPVZSXDWSB-RYUDHWBXSA-N	C14H16N2O2	C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3	Alpha amino acids and derivatives	160.8372537
Cyclo(L-Phe-L-Pro)|C11847	265.0958779	-1	[M+Na-2H]-	QZBUWPVZSXDWSB-RYUDHWBXSA-N	C14H16N2O2	C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3	Alpha amino acids and derivatives	160.5975093
Cyclo(L-Phe-L-Pro)|C11847	289.1193779	-1	[M+HCOO]-	QZBUWPVZSXDWSB-RYUDHWBXSA-N	C14H16N2O2	C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3	Alpha amino acids and derivatives	160.4468075
2-Heptyl-3-hydroxy-quinolone|C11848	258.1499291	-1	[M-H]-	CEIUIHOQDSVZJQ-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	170.4364124
2-Heptyl-3-hydroxy-quinolone|C11848	280.1319291	-1	[M+Na-2H]-	CEIUIHOQDSVZJQ-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	170.7780992
2-Heptyl-3-hydroxy-quinolone|C11848	304.1554291	-1	[M+HCOO]-	CEIUIHOQDSVZJQ-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	171.287796
3-Hydroxy-palmitic acid methyl ester|C11849	285.2434952	-1	[M-H]-	YBTWUESFQWFDMR-UHFFFAOYSA-N	C17H34O3	CCCCCCCCCCCCCC(CC(=O)OC)O	Long-chain fatty alcohols	177.8599985
3-Hydroxy-palmitic acid methyl ester|C11849	307.2254952	-1	[M+Na-2H]-	YBTWUESFQWFDMR-UHFFFAOYSA-N	C17H34O3	CCCCCCCCCCCCCC(CC(=O)OC)O	Long-chain fatty alcohols	179.1258432
3-Hydroxy-palmitic acid methyl ester|C11849	331.2489952	-1	[M+HCOO]-	YBTWUESFQWFDMR-UHFFFAOYSA-N	C17H34O3	CCCCCCCCCCCCCC(CC(=O)OC)O	Long-chain fatty alcohols	180.6640355
Divinylchlorophyll a|C11850	889.5123636	-1	[M-H]-	COQGSKNKQZLZEJ-AENOIHSZSA-M	C55H70MgN4O5	C[C@H]1[C@@H](C2=C3[C@H](C(=O)C4=C3[N-]C(=C4C)C=C5C(=C(C(=N5)C=C6C(=C(C(=CC1=N2)[N-]6)C)C=C)C)C=C)C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Mg+2]	NA	288.8169005
Divinylchlorophyll a|C11850	911.4943636	-1	[M+Na-2H]-	COQGSKNKQZLZEJ-AENOIHSZSA-M	C55H70MgN4O5	C[C@H]1[C@@H](C2=C3[C@H](C(=O)C4=C3[N-]C(=C4C)C=C5C(=C(C(=N5)C=C6C(=C(C(=CC1=N2)[N-]6)C)C=C)C)C=C)C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Mg+2]	NA	294.8489452
Divinylchlorophyll a|C11850	935.5178636	-1	[M+HCOO]-	COQGSKNKQZLZEJ-AENOIHSZSA-M	C55H70MgN4O5	C[C@H]1[C@@H](C2=C3[C@H](C(=O)C4=C3[N-]C(=C4C)C=C5C(=C(C(=N5)C=C6C(=C(C(=CC1=N2)[N-]6)C)C=C)C)C=C)C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Mg+2]	NA	301.4871586
Zn-Bacteriochlorophyll a|C11851	949.4826789	-1	[M-H]-	RIRRBPQKSNZHKW-AGGZHOMASA-M	C55H74N4O6Zn	CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Zn+2]	NA	324.4067808
Zn-Bacteriochlorophyll a|C11851	971.4646789	-1	[M+Na-2H]-	RIRRBPQKSNZHKW-AGGZHOMASA-M	C55H74N4O6Zn	CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Zn+2]	NA	330.6299506
Zn-Bacteriochlorophyll a|C11851	995.4881789	-1	[M+HCOO]-	RIRRBPQKSNZHKW-AGGZHOMASA-M	C55H74N4O6Zn	CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Zn+2]	NA	337.4651523
Gibberellin A14 aldehyde|C11853	331.1914596	-1	[M-H]-	YMDYUWHAQBYOMU-HYAYUQHRSA-N	C20H28O4	C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O	C20-gibberellins	184.0049358
Gibberellin A14 aldehyde|C11853	353.1734596	-1	[M+Na-2H]-	YMDYUWHAQBYOMU-HYAYUQHRSA-N	C20H28O4	C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O	C20-gibberellins	184.0701989
Gibberellin A14 aldehyde|C11853	377.1969596	-1	[M+HCOO]-	YMDYUWHAQBYOMU-HYAYUQHRSA-N	C20H28O4	C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O	C20-gibberellins	184.2794996
Gibberellin A51-catabolite|C11854	329.139424	-1	[M-H]-	JBJGOHHQQSPYTO-BLMVKCSQSA-N	C19H22O5	C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	181.1976011
Gibberellin A51-catabolite|C11854	351.121424	-1	[M+Na-2H]-	JBJGOHHQQSPYTO-BLMVKCSQSA-N	C19H22O5	C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	180.9315709
Gibberellin A51-catabolite|C11854	375.144924	-1	[M+HCOO]-	JBJGOHHQQSPYTO-BLMVKCSQSA-N	C19H22O5	C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	180.7752907
Gibberellin A29-catabolite|C11855	345.1343386	-1	[M-H]-	CFYSKMXAQIWPNE-SBECISRQSA-N	C19H22O6	C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	183.2639024
Gibberellin A29-catabolite|C11855	367.1163386	-1	[M+Na-2H]-	CFYSKMXAQIWPNE-SBECISRQSA-N	C19H22O6	C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	183.0441011
Gibberellin A29-catabolite|C11855	391.1398386	-1	[M+HCOO]-	CFYSKMXAQIWPNE-SBECISRQSA-N	C19H22O6	C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	182.9405343
Gibberellin A6|C11856	345.1343386	-1	[M-H]-	XNBWKKYPKJHUKD-JXHFLFEZSA-N	C19H22O6	CC12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@H]6[C@@H]1O6)OC2=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	184.7399217
Gibberellin A6|C11856	367.1163386	-1	[M+Na-2H]-	XNBWKKYPKJHUKD-JXHFLFEZSA-N	C19H22O6	CC12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@H]6[C@@H]1O6)OC2=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	184.2002756
Gibberellin A6|C11856	391.1398386	-1	[M+HCOO]-	XNBWKKYPKJHUKD-JXHFLFEZSA-N	C19H22O6	CC12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@H]6[C@@H]1O6)OC2=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	183.748906
Gibberellin A12|C11857	331.1914596	-1	[M-H]-	UJFQJDAESQJXTG-UFUZVNNQSA-N	C20H28O4	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O	C20-gibberellin 6-carboxylic acids	184.3137662
Gibberellin A12|C11857	353.1734596	-1	[M+Na-2H]-	UJFQJDAESQJXTG-UFUZVNNQSA-N	C20H28O4	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O	C20-gibberellin 6-carboxylic acids	184.3677819
Gibberellin A12|C11857	377.1969596	-1	[M+HCOO]-	UJFQJDAESQJXTG-UFUZVNNQSA-N	C20H28O4	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O	C20-gibberellin 6-carboxylic acids	184.5648419
Gibberellin A14|C11858	347.1863742	-1	[M-H]-	NJEWNTGSXKRWKA-MJPABCAUSA-N	C20H28O5	C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O	C20-gibberellin 6-carboxylic acids	186.0926062
Gibberellin A14|C11858	369.1683742	-1	[M+Na-2H]-	NJEWNTGSXKRWKA-MJPABCAUSA-N	C20H28O5	C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O	C20-gibberellin 6-carboxylic acids	186.1919865
Gibberellin A14|C11858	393.1918742	-1	[M+HCOO]-	NJEWNTGSXKRWKA-MJPABCAUSA-N	C20H28O5	C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O	C20-gibberellin 6-carboxylic acids	186.4405831
Gibberellin A37 open lactone|C11859	363.1812888	-1	[M-H]-	UAKKWAVFAPTAOA-SQLMURCQSA-N	C20H28O6	C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)O)C(=O)O	C20-gibberellin 6-carboxylic acids	187.6176221
Gibberellin A37 open lactone|C11859	385.1632888	-1	[M+Na-2H]-	UAKKWAVFAPTAOA-SQLMURCQSA-N	C20H28O6	C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)O)C(=O)O	C20-gibberellin 6-carboxylic acids	187.6981288
Gibberellin A37 open lactone|C11859	409.1867888	-1	[M+HCOO]-	UAKKWAVFAPTAOA-SQLMURCQSA-N	C20H28O6	C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)O)C(=O)O	C20-gibberellin 6-carboxylic acids	187.9280567
Gibberellin A15 open lactone|C11860	347.1863742	-1	[M-H]-	TZGXVFYTKTWKCU-CXXOJBQZSA-N	C20H28O5	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O	C20-gibberellin 6-carboxylic acids	185.4195786
Gibberellin A15 open lactone|C11860	369.1683742	-1	[M+Na-2H]-	TZGXVFYTKTWKCU-CXXOJBQZSA-N	C20H28O5	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O	C20-gibberellin 6-carboxylic acids	185.4824019
Gibberellin A15 open lactone|C11860	393.1918742	-1	[M+HCOO]-	TZGXVFYTKTWKCU-CXXOJBQZSA-N	C20H28O5	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O	C20-gibberellin 6-carboxylic acids	185.6910975
Gibberellin A24|C11861	345.1707241	-1	[M-H]-	QQRSSHFHXYSOMF-CXXOJBQZSA-N	C20H26O5	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O	C20-gibberellin 6-carboxylic acids	184.8981196
Gibberellin A24|C11861	367.1527241	-1	[M+Na-2H]-	QQRSSHFHXYSOMF-CXXOJBQZSA-N	C20H26O5	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O	C20-gibberellin 6-carboxylic acids	184.8581852
Gibberellin A24|C11861	391.1762241	-1	[M+HCOO]-	QQRSSHFHXYSOMF-CXXOJBQZSA-N	C20H26O5	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O	C20-gibberellin 6-carboxylic acids	184.953454
Gibberellin A36|C11862	361.1656388	-1	[M-H]-	JZBLVVPDEDCVQA-SQLMURCQSA-N	C20H26O6	C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)O)C(=O)O	C20-gibberellin 6-carboxylic acids	186.9510207
Gibberellin A36|C11862	383.1476388	-1	[M+Na-2H]-	JZBLVVPDEDCVQA-SQLMURCQSA-N	C20H26O6	C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)O)C(=O)O	C20-gibberellin 6-carboxylic acids	186.9356581
Gibberellin A36|C11862	407.1711388	-1	[M+HCOO]-	JZBLVVPDEDCVQA-SQLMURCQSA-N	C20H26O6	C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)O)C(=O)O	C20-gibberellin 6-carboxylic acids	187.0597361
Gibberellin A9|C11863	315.1601594	-1	[M-H]-	MHVYWTXXZIFXDT-MMZROTCTSA-N	C19H24O4	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	180.8358264
Gibberellin A9|C11863	337.1421594	-1	[M+Na-2H]-	MHVYWTXXZIFXDT-MMZROTCTSA-N	C19H24O4	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	180.4756617
Gibberellin A9|C11863	361.1656594	-1	[M+HCOO]-	MHVYWTXXZIFXDT-MMZROTCTSA-N	C19H24O4	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	180.2163523
Gibberellin A4|C11864	331.1550741	-1	[M-H]-	RSQSQJNRHICNNH-WTVOOMFRSA-N	C19H24O5	CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	182.5753534
Gibberellin A4|C11864	353.1370741	-1	[M+Na-2H]-	RSQSQJNRHICNNH-WTVOOMFRSA-N	C19H24O5	CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	182.2473858
Gibberellin A4|C11864	377.1605741	-1	[M+HCOO]-	RSQSQJNRHICNNH-WTVOOMFRSA-N	C19H24O5	CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	182.0255508
Gibberellin A51|C11865	331.1550741	-1	[M-H]-	HHDWSDSMWJQURA-NKHCVNPESA-N	C19H24O5	CC12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	182.6209182
Gibberellin A51|C11865	353.1370741	-1	[M+Na-2H]-	HHDWSDSMWJQURA-NKHCVNPESA-N	C19H24O5	CC12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	182.2938457
Gibberellin A51|C11865	377.1605741	-1	[M+HCOO]-	HHDWSDSMWJQURA-NKHCVNPESA-N	C19H24O5	CC12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	182.0729793
2,3-Dehydro-gibberellin A9|C11866	313.1445094	-1	[M-H]-	NJHXRWOUQCGQAV-MMZROTCTSA-N	C19H22O4	CC12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	180.1916525
2,3-Dehydro-gibberellin A9|C11866	335.1265094	-1	[M+Na-2H]-	NJHXRWOUQCGQAV-MMZROTCTSA-N	C19H22O4	CC12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	179.7125558
2,3-Dehydro-gibberellin A9|C11866	359.1500094	-1	[M+HCOO]-	NJHXRWOUQCGQAV-MMZROTCTSA-N	C19H22O4	CC12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	179.321923
Gibberellin A7|C11867	329.139424	-1	[M-H]-	SEEGHKWOBVVBTQ-WTVOOMFRSA-N	C19H22O5	CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	181.818773
Gibberellin A7|C11867	351.121424	-1	[M+Na-2H]-	SEEGHKWOBVVBTQ-WTVOOMFRSA-N	C19H22O5	CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	181.3853116
Gibberellin A7|C11867	375.144924	-1	[M+HCOO]-	SEEGHKWOBVVBTQ-WTVOOMFRSA-N	C19H22O5	CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O	C19-gibberellin 6-carboxylic acids	181.0469034
Gibberellin A34|C11868	347.1499887	-1	[M-H]-	IGZIQAJJXGRAJF-RXPVNQRESA-N	C19H24O6	CC12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O	C19-gibberellin 6-carboxylic acids	184.4176021
Gibberellin A34|C11868	369.1319887	-1	[M+Na-2H]-	IGZIQAJJXGRAJF-RXPVNQRESA-N	C19H24O6	CC12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O	C19-gibberellin 6-carboxylic acids	184.1217776
Gibberellin A34|C11868	393.1554887	-1	[M+HCOO]-	IGZIQAJJXGRAJF-RXPVNQRESA-N	C19H24O6	CC12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O	C19-gibberellin 6-carboxylic acids	183.9372176
Gibberellin A34-catabolite|C11869	345.1343386	-1	[M-H]-	ZHUFJGRQVHLFRM-ONBGMUNTSA-N	C19H22O6	C[C@@]1([C@H]2[C@@H]([C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	183.0178695
Gibberellin A34-catabolite|C11869	367.1163386	-1	[M+Na-2H]-	ZHUFJGRQVHLFRM-ONBGMUNTSA-N	C19H22O6	C[C@@]1([C@H]2[C@@H]([C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	182.784125
Gibberellin A34-catabolite|C11869	391.1398386	-1	[M+HCOO]-	ZHUFJGRQVHLFRM-ONBGMUNTSA-N	C19H22O6	C[C@@]1([C@H]2[C@@H]([C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	182.6653464
Gibberellin A8-catabolite|C11870	361.1292532	-1	[M-H]-	NAOFYNMJUGRAFS-UWSJOQIXSA-N	C19H22O7	C[C@@]1([C@H]2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@H]4C2=CC(=O)[C@@H]1O)O)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	185.2358442
Gibberellin A8-catabolite|C11870	383.1112532	-1	[M+Na-2H]-	NAOFYNMJUGRAFS-UWSJOQIXSA-N	C19H22O7	C[C@@]1([C@H]2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@H]4C2=CC(=O)[C@@H]1O)O)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	185.0398734
Gibberellin A8-catabolite|C11870	407.1347532	-1	[M+HCOO]-	NAOFYNMJUGRAFS-UWSJOQIXSA-N	C19H22O7	C[C@@]1([C@H]2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@H]4C2=CC(=O)[C@@H]1O)O)C(=O)O)C(=O)O	C19-gibberellin 6-carboxylic acids	184.9644462
Gibberellin A5|C11871	329.139424	-1	[M-H]-	ZOWHLBOPCIHIHW-LUGKBOQRSA-N	C19H22O5	CC12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	182.0711579
Gibberellin A5|C11871	351.121424	-1	[M+Na-2H]-	ZOWHLBOPCIHIHW-LUGKBOQRSA-N	C19H22O5	CC12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	181.64697
Gibberellin A5|C11871	375.144924	-1	[M+HCOO]-	ZOWHLBOPCIHIHW-LUGKBOQRSA-N	C19H22O5	CC12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O	C19-gibberellin 6-carboxylic acids	181.3186893
Kaur-16-en-18-ol|C11872	287.2380159	-1	[M-H]-	TUJQVRFWMWRMIO-XRNRSJMDSA-N	C20H32O	C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)CO	Kaurane diterpenoids	180.3126602
Kaur-16-en-18-ol|C11872	309.2200159	-1	[M+Na-2H]-	TUJQVRFWMWRMIO-XRNRSJMDSA-N	C20H32O	C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)CO	Kaurane diterpenoids	180.5536064
Kaur-16-en-18-ol|C11872	333.2435159	-1	[M+HCOO]-	TUJQVRFWMWRMIO-XRNRSJMDSA-N	C20H32O	C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)CO	Kaurane diterpenoids	180.9540988
Kaur-16-en-18-al|C11873	285.2223658	-1	[M-H]-	JCAVDWHQNFTFBW-XRNRSJMDSA-N	C20H30O	C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)C=O	Kaurane diterpenoids	180.1290709
Kaur-16-en-18-al|C11873	307.2043658	-1	[M+Na-2H]-	JCAVDWHQNFTFBW-XRNRSJMDSA-N	C20H30O	C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)C=O	Kaurane diterpenoids	180.2501905
Kaur-16-en-18-al|C11873	331.2278658	-1	[M+HCOO]-	JCAVDWHQNFTFBW-XRNRSJMDSA-N	C20H30O	C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)C=O	Kaurane diterpenoids	180.5183725
Kaur-16-en-18-oic acid|C11874	301.2172804	-1	[M-H]-	NIKHGUQULKYIGE-OTCXFQBHSA-N	C20H30O2	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O	Kaurane diterpenoids	182.2212014
Kaur-16-en-18-oic acid|C11874	323.1992804	-1	[M+Na-2H]-	NIKHGUQULKYIGE-OTCXFQBHSA-N	C20H30O2	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O	Kaurane diterpenoids	182.3563017
Kaur-16-en-18-oic acid|C11874	347.2227804	-1	[M+HCOO]-	NIKHGUQULKYIGE-OTCXFQBHSA-N	C20H30O2	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O	Kaurane diterpenoids	182.6421578
ent-7alpha-Hydroxykaur-16-en-19-oic acid|C11875	317.2121951	-1	[M-H]-	KMLXVEXJZSTMBV-YDIYEOSVSA-N	C20H30O3	C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O	Kaurane diterpenoids	183.8093159
ent-7alpha-Hydroxykaur-16-en-19-oic acid|C11875	339.1941951	-1	[M+Na-2H]-	KMLXVEXJZSTMBV-YDIYEOSVSA-N	C20H30O3	C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O	Kaurane diterpenoids	183.9955656
ent-7alpha-Hydroxykaur-16-en-19-oic acid|C11875	363.2176951	-1	[M+HCOO]-	KMLXVEXJZSTMBV-YDIYEOSVSA-N	C20H30O3	C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O	Kaurane diterpenoids	184.3394895
6beta,7beta-Dihydroxykaurenoic acid|C11876	333.2071097	-1	[M-H]-	MXCZWKLLVGCJTB-MFOCMZDKSA-N	C20H30O4	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)O)(C)C(=O)O	Kaurane diterpenoids	185.5617541
6beta,7beta-Dihydroxykaurenoic acid|C11876	355.1891097	-1	[M+Na-2H]-	MXCZWKLLVGCJTB-MFOCMZDKSA-N	C20H30O4	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)O)(C)C(=O)O	Kaurane diterpenoids	185.7901567
6beta,7beta-Dihydroxykaurenoic acid|C11876	379.2126097	-1	[M+HCOO]-	MXCZWKLLVGCJTB-MFOCMZDKSA-N	C20H30O4	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)O)(C)C(=O)O	Kaurane diterpenoids	186.1821583
(-)-Abietadiene|C11878	271.2431013	-1	[M-H]-	BBPXZLJCPUPNGH-CMKODMSKSA-N	C20H32	CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCCC3(C)C)C	Diterpenoids	180.5087905
(-)-Abietadiene|C11878	293.2251013	-1	[M+Na-2H]-	BBPXZLJCPUPNGH-CMKODMSKSA-N	C20H32	CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCCC3(C)C)C	Diterpenoids	180.957987
(-)-Abietadiene|C11878	317.2486013	-1	[M+HCOO]-	BBPXZLJCPUPNGH-CMKODMSKSA-N	C20H32	CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCCC3(C)C)C	Diterpenoids	181.5850607
Levopimaradiene|C11879	271.2431013	-1	[M-H]-	ASPVQUYRFYUDSC-CMKODMSKSA-N	C20H32	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C	Diterpenoids	180.5087905
Levopimaradiene|C11879	293.2251013	-1	[M+Na-2H]-	ASPVQUYRFYUDSC-CMKODMSKSA-N	C20H32	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C	Diterpenoids	180.957987
Levopimaradiene|C11879	317.2486013	-1	[M+HCOO]-	ASPVQUYRFYUDSC-CMKODMSKSA-N	C20H32	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C	Diterpenoids	181.5850607
Neoabietadiene|C11880	271.2431013	-1	[M-H]-	MRRHSEMHYVQUFK-CMKODMSKSA-N	C20H32	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C	Diterpenoids	181.3263605
Neoabietadiene|C11880	293.2251013	-1	[M+Na-2H]-	MRRHSEMHYVQUFK-CMKODMSKSA-N	C20H32	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C	Diterpenoids	181.6754534
Neoabietadiene|C11880	317.2486013	-1	[M+HCOO]-	MRRHSEMHYVQUFK-CMKODMSKSA-N	C20H32	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C	Diterpenoids	182.1931457
Palustradiene|C11881	271.2431013	-1	[M-H]-	KEQXEEMBFONZBL-AZUAARDMSA-N	C20H32	CC(C)C1=CC2=C(CC1)[C@]3(CCCC([C@@H]3CC2)(C)C)C	Diterpenoids	180.654458
Palustradiene|C11881	293.2251013	-1	[M+Na-2H]-	KEQXEEMBFONZBL-AZUAARDMSA-N	C20H32	CC(C)C1=CC2=C(CC1)[C@]3(CCCC([C@@H]3CC2)(C)C)C	Diterpenoids	181.1095799
Palustradiene|C11881	317.2486013	-1	[M+HCOO]-	KEQXEEMBFONZBL-AZUAARDMSA-N	C20H32	CC(C)C1=CC2=C(CC1)[C@]3(CCCC([C@@H]3CC2)(C)C)C	Diterpenoids	181.7431691
Abietinol|C11882	287.2380159	-1	[M-H]-	GQRUHVMVWNKUFW-LWYYNNOASA-N	C20H32O	CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)CO	Diterpenoids	181.2164253
Abietinol|C11882	309.2200159	-1	[M+Na-2H]-	GQRUHVMVWNKUFW-LWYYNNOASA-N	C20H32O	CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)CO	Diterpenoids	181.7588286
Abietinol|C11882	333.2435159	-1	[M+HCOO]-	GQRUHVMVWNKUFW-LWYYNNOASA-N	C20H32O	CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)CO	Diterpenoids	182.4912938
Levopimarinol|C11883	287.2380159	-1	[M-H]-	CYOURYOZWLIJFB-LWYYNNOASA-N	C20H32O	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C	Diterpenoids	181.2164253
Levopimarinol|C11883	309.2200159	-1	[M+Na-2H]-	CYOURYOZWLIJFB-LWYYNNOASA-N	C20H32O	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C	Diterpenoids	181.7588286
Levopimarinol|C11883	333.2435159	-1	[M+HCOO]-	CYOURYOZWLIJFB-LWYYNNOASA-N	C20H32O	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C	Diterpenoids	182.4912938
Neoabietinol|C11884	287.2380159	-1	[M-H]-	MUBMRBNHMHINMF-LWYYNNOASA-N	C20H32O	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C	Diterpenoids	181.9923516
Neoabietinol|C11884	309.2200159	-1	[M+Na-2H]-	MUBMRBNHMHINMF-LWYYNNOASA-N	C20H32O	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C	Diterpenoids	182.4821078
Neoabietinol|C11884	333.2435159	-1	[M+HCOO]-	MUBMRBNHMHINMF-LWYYNNOASA-N	C20H32O	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C	Diterpenoids	183.1570579
Neoabietal|C11885	285.2223658	-1	[M-H]-	JPCTZWFFRZZTMM-LWYYNNOASA-N	C20H30O	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C)C	Diterpenoids	181.6558107
Neoabietal|C11885	307.2043658	-1	[M+Na-2H]-	JPCTZWFFRZZTMM-LWYYNNOASA-N	C20H30O	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C)C	Diterpenoids	182.0125255
Neoabietal|C11885	331.2278658	-1	[M+HCOO]-	JPCTZWFFRZZTMM-LWYYNNOASA-N	C20H30O	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C)C	Diterpenoids	182.5407695
Levopimarinal|C11886	285.2223658	-1	[M-H]-	QAOPEXQKBQUUSQ-LWYYNNOASA-N	C20H30O	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C	Diterpenoids	180.9373371
Levopimarinal|C11886	307.2043658	-1	[M+Na-2H]-	QAOPEXQKBQUUSQ-LWYYNNOASA-N	C20H30O	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C	Diterpenoids	181.3587516
Levopimarinal|C11886	331.2278658	-1	[M+HCOO]-	QAOPEXQKBQUUSQ-LWYYNNOASA-N	C20H30O	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C	Diterpenoids	181.957666
Abietal|C11887	285.2223658	-1	[M-H]-	HOFSYSONRIGEAC-LWYYNNOASA-N	C20H30O	CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O	Diterpenoids	180.9373371
Abietal|C11887	307.2043658	-1	[M+Na-2H]-	HOFSYSONRIGEAC-LWYYNNOASA-N	C20H30O	CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O	Diterpenoids	181.3587516
Abietal|C11887	331.2278658	-1	[M+HCOO]-	HOFSYSONRIGEAC-LWYYNNOASA-N	C20H30O	CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O	Diterpenoids	181.957666
Levopimaric acid|C11888	301.2172804	-1	[M-H]-	RWWVEQKPFPXLGL-ONCXSQPRSA-N	C20H30O2	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C	Diterpenoids	183.2053171
Levopimaric acid|C11888	323.1992804	-1	[M+Na-2H]-	RWWVEQKPFPXLGL-ONCXSQPRSA-N	C20H30O2	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C	Diterpenoids	183.6375274
Levopimaric acid|C11888	347.2227804	-1	[M+HCOO]-	RWWVEQKPFPXLGL-ONCXSQPRSA-N	C20H30O2	CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C	Diterpenoids	184.250553
Neoabietic acid|C11889	301.2172804	-1	[M-H]-	KGMSWPSAVZAMKR-ONCXSQPRSA-N	C20H30O2	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C	Diterpenoids	183.9772517
Neoabietic acid|C11889	323.1992804	-1	[M+Na-2H]-	KGMSWPSAVZAMKR-ONCXSQPRSA-N	C20H30O2	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C	Diterpenoids	184.3464694
Neoabietic acid|C11889	347.2227804	-1	[M+HCOO]-	KGMSWPSAVZAMKR-ONCXSQPRSA-N	C20H30O2	CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C	Diterpenoids	184.8907266
Aphidicolan-16beta-ol|C11890	289.253666	-1	[M-H]-	ODCPNBCPLWJVQI-NHWXPXPKSA-N	C20H34O	C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(C)O)(C)C	Aphidicolane and stemodane diterpenoids	181.7915101
Aphidicolan-16beta-ol|C11890	311.235666	-1	[M+Na-2H]-	ODCPNBCPLWJVQI-NHWXPXPKSA-N	C20H34O	C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(C)O)(C)C	Aphidicolane and stemodane diterpenoids	182.1748332
Aphidicolan-16beta-ol|C11890	335.259166	-1	[M+HCOO]-	ODCPNBCPLWJVQI-NHWXPXPKSA-N	C20H34O	C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(C)O)(C)C	Aphidicolane and stemodane diterpenoids	182.7312749
Aphidicol-16-ene|C11891	271.2431013	-1	[M-H]-	GNNRCBBKCVNPSC-TXTPUJOMSA-N	C20H32	C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CCC(=C)[C@@H](C3)C4)(C)C	Aphidicolane and stemodane diterpenoids	179.1514116
Aphidicol-16-ene|C11891	293.2251013	-1	[M+Na-2H]-	GNNRCBBKCVNPSC-TXTPUJOMSA-N	C20H32	C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CCC(=C)[C@@H](C3)C4)(C)C	Aphidicolane and stemodane diterpenoids	179.3710692
Aphidicol-16-ene|C11891	317.2486013	-1	[M+HCOO]-	GNNRCBBKCVNPSC-TXTPUJOMSA-N	C20H32	C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CCC(=C)[C@@H](C3)C4)(C)C	Aphidicolane and stemodane diterpenoids	179.7446985
Aphidicol-15-ene|C11892	271.2431013	-1	[M-H]-	OQLQRDAXEXXZKZ-ORZNMBHWSA-N	C20H32	CC1=CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C	Aphidicolane and stemodane diterpenoids	180.1927266
Aphidicol-15-ene|C11892	293.2251013	-1	[M+Na-2H]-	OQLQRDAXEXXZKZ-ORZNMBHWSA-N	C20H32	CC1=CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C	Aphidicolane and stemodane diterpenoids	180.382758
Aphidicol-15-ene|C11892	317.2486013	-1	[M+HCOO]-	OQLQRDAXEXXZKZ-ORZNMBHWSA-N	C20H32	CC1=CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C	Aphidicolane and stemodane diterpenoids	180.7240755
Cembrene|C11893	271.2431013	-1	[M-H]-	DMHADBQKVWXPPM-HPKGDXISSA-N	C20H32	C/C/1=C\CC/C(=C/C/C=C(\C=C\C(CC1)C(C)C)/C)/C	Cembrane diterpenoids	179.0362872
Cembrene|C11893	293.2251013	-1	[M+Na-2H]-	DMHADBQKVWXPPM-HPKGDXISSA-N	C20H32	C/C/1=C\CC/C(=C/C/C=C(\C=C\C(CC1)C(C)C)/C)/C	Cembrane diterpenoids	179.6262145
Cembrene|C11893	317.2486013	-1	[M+HCOO]-	DMHADBQKVWXPPM-HPKGDXISSA-N	C20H32	C/C/1=C\CC/C(=C/C/C=C(\C=C\C(CC1)C(C)C)/C)/C	Cembrane diterpenoids	180.4083421
Taxa-4(5),11(12)-diene|C11894	271.2431013	-1	[M-H]-	FRJSECSOXKQMOD-HQRMLTQVSA-N	C20H32	CC1=C2CC[C@@]3(CCC=C([C@H]3C[C@@H](C2(C)C)CC1)C)C	Taxanes and derivatives	180.8834087
Taxa-4(5),11(12)-diene|C11894	293.2251013	-1	[M+Na-2H]-	FRJSECSOXKQMOD-HQRMLTQVSA-N	C20H32	CC1=C2CC[C@@]3(CCC=C([C@H]3C[C@@H](C2(C)C)CC1)C)C	Taxanes and derivatives	181.1546076
Taxa-4(5),11(12)-diene|C11894	317.2486013	-1	[M+HCOO]-	FRJSECSOXKQMOD-HQRMLTQVSA-N	C20H32	CC1=C2CC[C@@]3(CCC=C([C@H]3C[C@@H](C2(C)C)CC1)C)C	Taxanes and derivatives	181.5837335
Taxa-4(20),11(12)-dien-5alpha-ol|C11895	287.2380159	-1	[M-H]-	QHDGSWAXTYWVOP-ZNWBIBPKSA-N	C20H32O	CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)O)C	Taxanes and derivatives	181.041027
Taxa-4(20),11(12)-dien-5alpha-ol|C11895	309.2200159	-1	[M+Na-2H]-	QHDGSWAXTYWVOP-ZNWBIBPKSA-N	C20H32O	CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)O)C	Taxanes and derivatives	181.5052287
Taxa-4(20),11(12)-dien-5alpha-ol|C11895	333.2435159	-1	[M+HCOO]-	QHDGSWAXTYWVOP-ZNWBIBPKSA-N	C20H32O	CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)O)C	Taxanes and derivatives	182.1488766
Taxa-4(20),11(12)-dien-5alpha-yl acetate|C11896	329.2485806	-1	[M-H]-	APIZAZFFQBVSJA-ZJDLJICXSA-N	C22H34O2	CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C	Taxanes and derivatives	189.9536515
Taxa-4(20),11(12)-dien-5alpha-yl acetate|C11896	351.2305806	-1	[M+Na-2H]-	APIZAZFFQBVSJA-ZJDLJICXSA-N	C22H34O2	CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C	Taxanes and derivatives	190.6231875
Taxa-4(20),11(12)-dien-5alpha-yl acetate|C11896	375.2540806	-1	[M+HCOO]-	APIZAZFFQBVSJA-ZJDLJICXSA-N	C22H34O2	CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C	Taxanes and derivatives	191.5008974
Taxa-4(20),11(12)-dien-5alpha,13alpha-diol|C11897	303.2329305	-1	[M-H]-	VTDWDDILICLAEK-RDGCENLJSA-N	C20H32O2	CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1O)O)C	Taxanes and derivatives	182.7242062
Taxa-4(20),11(12)-dien-5alpha,13alpha-diol|C11897	325.2149305	-1	[M+Na-2H]-	VTDWDDILICLAEK-RDGCENLJSA-N	C20H32O2	CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1O)O)C	Taxanes and derivatives	183.236012
Taxa-4(20),11(12)-dien-5alpha,13alpha-diol|C11897	349.2384305	-1	[M+HCOO]-	VTDWDDILICLAEK-RDGCENLJSA-N	C20H32O2	CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1O)O)C	Taxanes and derivatives	183.9339309
Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol|C11898	345.2434952	-1	[M-H]-	BMPKIAPYMZISRD-PQTWGXLHSA-N	C22H34O3	CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C)O	Taxanes and derivatives	191.352216
Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol|C11898	367.2254952	-1	[M+Na-2H]-	BMPKIAPYMZISRD-PQTWGXLHSA-N	C22H34O3	CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C)O	Taxanes and derivatives	192.1166696
Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol|C11898	391.2489952	-1	[M+HCOO]-	BMPKIAPYMZISRD-PQTWGXLHSA-N	C22H34O3	CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C)O	Taxanes and derivatives	193.0996102
10-Deacetyl-2-debenzoylbaccatin III|C11899	439.1973329	-1	[M-H]-	LHXBWTCSJBQSGI-QOBCYHTASA-N	C22H32O9	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)O)(CO4)OC(=O)C)O)C)O	Taxanes and derivatives	205.617666
10-Deacetyl-2-debenzoylbaccatin III|C11899	461.1793329	-1	[M+Na-2H]-	LHXBWTCSJBQSGI-QOBCYHTASA-N	C22H32O9	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)O)(CO4)OC(=O)C)O)C)O	Taxanes and derivatives	206.4240899
10-Deacetyl-2-debenzoylbaccatin III|C11899	485.2028329	-1	[M+HCOO]-	LHXBWTCSJBQSGI-QOBCYHTASA-N	C22H32O9	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)O)(CO4)OC(=O)C)O)C)O	Taxanes and derivatives	207.4584007
Baccatin III|C11900	585.2341123	-1	[M-H]-	OVMSOCFBDVBLFW-VHLOTGQHSA-N	C31H38O11	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C	Taxanes and derivatives	227.5865462
Baccatin III|C11900	607.2161123	-1	[M+Na-2H]-	OVMSOCFBDVBLFW-VHLOTGQHSA-N	C31H38O11	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C	Taxanes and derivatives	229.8903367
Baccatin III|C11900	631.2396123	-1	[M+HCOO]-	OVMSOCFBDVBLFW-VHLOTGQHSA-N	C31H38O11	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C	Taxanes and derivatives	232.5546807
Methanophenazine|C11903	537.3850146	-1	[M-H]-	VRHMBACMYZITGD-QAAQOENVSA-N	C37H50N2O	CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOC1=CC2=NC3=CC=CC=C3N=C2C=C1	Sesterterpenoids	221.5865472
Methanophenazine|C11903	559.3670146	-1	[M+Na-2H]-	VRHMBACMYZITGD-QAAQOENVSA-N	C37H50N2O	CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOC1=CC2=NC3=CC=CC=C3N=C2C=C1	Sesterterpenoids	223.8013569
Methanophenazine|C11903	583.3905146	-1	[M+HCOO]-	VRHMBACMYZITGD-QAAQOENVSA-N	C37H50N2O	CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOC1=CC2=NC3=CC=CC=C3N=C2C=C1	Sesterterpenoids	226.3999826
Dihydromethanophenazine|C11904	539.4006647	-1	[M-H]-	LNCNNIYZOUNGMU-QAAQOENVSA-N	C37H52N2O	CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOC1=CC2=C(C=C1)NC3=CC=CC=C3N2	Sesterterpenoids	223.6709131
Dihydromethanophenazine|C11904	561.3826647	-1	[M+Na-2H]-	LNCNNIYZOUNGMU-QAAQOENVSA-N	C37H52N2O	CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOC1=CC2=C(C=C1)NC3=CC=CC=C3N2	Sesterterpenoids	225.869041
Dihydromethanophenazine|C11904	585.4061647	-1	[M+HCOO]-	LNCNNIYZOUNGMU-QAAQOENVSA-N	C37H52N2O	CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOC1=CC2=C(C=C1)NC3=CC=CC=C3N2	Sesterterpenoids	228.449614
Gibberellin A53 aldehyde|C11905	331.1914596	-1	[M-H]-	DHEPJQQWDJWPJY-XQIDNCIUSA-N	C20H28O4	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C=O)(C)C(=O)O	C20-gibberellins	184.2505227
Gibberellin A53 aldehyde|C11905	353.1734596	-1	[M+Na-2H]-	DHEPJQQWDJWPJY-XQIDNCIUSA-N	C20H28O4	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C=O)(C)C(=O)O	C20-gibberellins	184.3249751
Gibberellin A53 aldehyde|C11905	377.1969596	-1	[M+HCOO]-	DHEPJQQWDJWPJY-XQIDNCIUSA-N	C20H28O4	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C=O)(C)C(=O)O	C20-gibberellins	184.5443122
Sodium arsenite|C11906	128.893895	-1	[M-H]-	PVBJVDJVFYMTGS-UHFFFAOYSA-N	AsNaO2	[O-][As]=O.[Na+]	NA	195.098257
Sodium arsenite|C11906	150.875895	-1	[M+Na-2H]-	PVBJVDJVFYMTGS-UHFFFAOYSA-N	AsNaO2	[O-][As]=O.[Na+]	NA	203.5174276
Sodium arsenite|C11906	174.899395	-1	[M+HCOO]-	PVBJVDJVFYMTGS-UHFFFAOYSA-N	AsNaO2	[O-][As]=O.[Na+]	NA	212.703738
3,6-Dideoxy-3-oxo-dTDP-D-glucose|C11908	545.0578915	-1	[M-H]-	GTUIYEAZCHHLMA-BGLXAFIRSA-N	C16H24N2O15P2	C[C@@H]1[C@H](C(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O	Pyrimidine nucleotide sugars	206.3838295
3,6-Dideoxy-3-oxo-dTDP-D-glucose|C11908	567.0398915	-1	[M+Na-2H]-	GTUIYEAZCHHLMA-BGLXAFIRSA-N	C16H24N2O15P2	C[C@@H]1[C@H](C(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O	Pyrimidine nucleotide sugars	207.550991
3,6-Dideoxy-3-oxo-dTDP-D-glucose|C11908	591.0633915	-1	[M+HCOO]-	GTUIYEAZCHHLMA-BGLXAFIRSA-N	C16H24N2O15P2	C[C@@H]1[C@H](C(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O	Pyrimidine nucleotide sugars	208.9736322
dTDP-3-oxo-4,6-dideoxy-D-glucose|C11909	529.0629769	-1	[M-H]-	RZMOCWAVIGQAOB-DIRLFQLBSA-N	C16H24N2O14P2	C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	203.5285252
dTDP-3-oxo-4,6-dideoxy-D-glucose|C11909	551.0449769	-1	[M+Na-2H]-	RZMOCWAVIGQAOB-DIRLFQLBSA-N	C16H24N2O14P2	C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	204.6354579
dTDP-3-oxo-4,6-dideoxy-D-glucose|C11909	575.0684769	-1	[M+HCOO]-	RZMOCWAVIGQAOB-DIRLFQLBSA-N	C16H24N2O14P2	C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	205.9918958
dTDP-3-amino-3,4,6-trideoxy-D-glucose|C11910	530.0946114	-1	[M-H]-	MXOBHOLDACULIR-YIQYKESKSA-N	C16H27N3O13P2	C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N	Pyrimidine nucleotide sugars	205.3274653
dTDP-3-amino-3,4,6-trideoxy-D-glucose|C11910	552.0766114	-1	[M+Na-2H]-	MXOBHOLDACULIR-YIQYKESKSA-N	C16H27N3O13P2	C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N	Pyrimidine nucleotide sugars	206.528411
dTDP-3-amino-3,4,6-trideoxy-D-glucose|C11910	576.1001114	-1	[M+HCOO]-	MXOBHOLDACULIR-YIQYKESKSA-N	C16H27N3O13P2	C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N	Pyrimidine nucleotide sugars	207.988547
dTDP-D-desosamine|C11911	558.1259116	-1	[M-H]-	FFPCARSBUVGIOB-BKRCCOPCSA-N	C18H31N3O13P2	C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C	Pyrimidine nucleotide sugars	212.7504465
dTDP-D-desosamine|C11911	580.1079116	-1	[M+Na-2H]-	FFPCARSBUVGIOB-BKRCCOPCSA-N	C18H31N3O13P2	C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C	Pyrimidine nucleotide sugars	214.5697938
dTDP-D-desosamine|C11911	604.1314116	-1	[M+HCOO]-	FFPCARSBUVGIOB-BKRCCOPCSA-N	C18H31N3O13P2	C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C	Pyrimidine nucleotide sugars	216.7027249
D-Mycinose|C11913	191.0924737	-1	[M-H]-	SXWBIRCAXZNEGK-RTRLPJTCSA-N	C8H16O5	C[C@@H]1[C@H]([C@H]([C@H](C(O1)O)OC)OC)O	Hexoses	141.5813528
D-Mycinose|C11913	213.0744737	-1	[M+Na-2H]-	SXWBIRCAXZNEGK-RTRLPJTCSA-N	C8H16O5	C[C@@H]1[C@H]([C@H]([C@H](C(O1)O)OC)OC)O	Hexoses	142.7075578
D-Mycinose|C11913	237.0979737	-1	[M+HCOO]-	SXWBIRCAXZNEGK-RTRLPJTCSA-N	C8H16O5	C[C@@H]1[C@H]([C@H]([C@H](C(O1)O)OC)OC)O	Hexoses	144.0231785
dTDP-3-methyl-4-oxo-2,6-dideoxy-L-allose|C11915	543.078627	-1	[M-H]-	JOZTVKXGCLUNKC-DHBRWODKSA-N	C17H26N2O14P2	C[C@H]1C(=O)[C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O	Pyrimidine nucleotide sugars	208.043699
dTDP-3-methyl-4-oxo-2,6-dideoxy-L-allose|C11915	565.060627	-1	[M+Na-2H]-	JOZTVKXGCLUNKC-DHBRWODKSA-N	C17H26N2O14P2	C[C@H]1C(=O)[C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O	Pyrimidine nucleotide sugars	209.4239751
dTDP-3-methyl-4-oxo-2,6-dideoxy-L-allose|C11915	589.084127	-1	[M+HCOO]-	JOZTVKXGCLUNKC-DHBRWODKSA-N	C17H26N2O14P2	C[C@H]1C(=O)[C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O	Pyrimidine nucleotide sugars	211.0785732
dTDP-L-mycarose|C11916	545.0942771	-1	[M-H]-	WILFWCJMOXHLEQ-ORWDRJNOSA-N	C17H28N2O14P2	C[C@H]1[C@@H]([C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O	Pyrimidine nucleotide sugars	208.8102723
dTDP-L-mycarose|C11916	567.0762771	-1	[M+Na-2H]-	WILFWCJMOXHLEQ-ORWDRJNOSA-N	C17H28N2O14P2	C[C@H]1[C@@H]([C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O	Pyrimidine nucleotide sugars	210.2951728
dTDP-L-mycarose|C11916	591.0997771	-1	[M+HCOO]-	WILFWCJMOXHLEQ-ORWDRJNOSA-N	C17H28N2O14P2	C[C@H]1[C@@H]([C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O	Pyrimidine nucleotide sugars	212.0642606
L-Cladinose|C11917	175.0975591	-1	[M-H]-	AJSDVNKVGFVAQU-BIIVOSGPSA-N	C8H16O4	C[C@@H]([C@@H]([C@@](C)(CC=O)OC)O)O	Medium-chain aldehydes	138.7642092
L-Cladinose|C11917	197.0795591	-1	[M+Na-2H]-	AJSDVNKVGFVAQU-BIIVOSGPSA-N	C8H16O4	C[C@@H]([C@@H]([C@@](C)(CC=O)OC)O)O	Medium-chain aldehydes	140.547508
L-Cladinose|C11917	221.1030591	-1	[M+HCOO]-	AJSDVNKVGFVAQU-BIIVOSGPSA-N	C8H16O4	C[C@@H]([C@@H]([C@@](C)(CC=O)OC)O)O	Medium-chain aldehydes	142.5750588
Maltol|C11918	125.0243941	-1	[M-H]-	XPCTZQVDEJYUGT-UHFFFAOYSA-N	C6H6O3	CC1=C(C(=O)C=CO1)O	Pyranones and derivatives	119.8698868
Maltol|C11918	147.0063941	-1	[M+Na-2H]-	XPCTZQVDEJYUGT-UHFFFAOYSA-N	C6H6O3	CC1=C(C(=O)C=CO1)O	Pyranones and derivatives	121.8773858
Maltol|C11918	171.0298941	-1	[M+HCOO]-	XPCTZQVDEJYUGT-UHFFFAOYSA-N	C6H6O3	CC1=C(C(=O)C=CO1)O	Pyranones and derivatives	124.1276816
dTDP-L-megosamine|C11919	558.1259116	-1	[M-H]-	XPIWJCQKSXFPJI-AUZYSZHDSA-N	C18H31N3O13P2	C[C@H]1[C@@H]([C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N(C)C)O	Pyrimidine nucleotide sugars	212.7504465
dTDP-L-megosamine|C11919	580.1079116	-1	[M+Na-2H]-	XPIWJCQKSXFPJI-AUZYSZHDSA-N	C18H31N3O13P2	C[C@H]1[C@@H]([C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N(C)C)O	Pyrimidine nucleotide sugars	214.5697938
dTDP-L-megosamine|C11919	604.1314116	-1	[M+HCOO]-	XPIWJCQKSXFPJI-AUZYSZHDSA-N	C18H31N3O13P2	C[C@H]1[C@@H]([C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N(C)C)O	Pyrimidine nucleotide sugars	216.7027249
dTDP-L-olivose|C11920	531.078627	-1	[M-H]-	GLUZBIYLBPDBPE-LITXJTQSSA-N	C16H26N2O14P2	C[C@H]1[C@@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O	Pyrimidine nucleotide sugars	204.6003697
dTDP-L-olivose|C11920	553.060627	-1	[M+Na-2H]-	GLUZBIYLBPDBPE-LITXJTQSSA-N	C16H26N2O14P2	C[C@H]1[C@@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O	Pyrimidine nucleotide sugars	205.820301
dTDP-L-olivose|C11920	577.084127	-1	[M+HCOO]-	GLUZBIYLBPDBPE-LITXJTQSSA-N	C16H26N2O14P2	C[C@H]1[C@@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O	Pyrimidine nucleotide sugars	207.300909
dTDP-L-oleandrose|C11921	545.0942771	-1	[M-H]-	KXTSABXLDGUXAE-BNESJGNISA-N	C17H28N2O14P2	C[C@H]1[C@@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)OC)O	Pyrimidine nucleotide sugars	208.6917088
dTDP-L-oleandrose|C11921	567.0762771	-1	[M+Na-2H]-	KXTSABXLDGUXAE-BNESJGNISA-N	C17H28N2O14P2	C[C@H]1[C@@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)OC)O	Pyrimidine nucleotide sugars	210.1983371
dTDP-L-oleandrose|C11921	591.0997771	-1	[M+HCOO]-	KXTSABXLDGUXAE-BNESJGNISA-N	C17H28N2O14P2	C[C@H]1[C@@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)OC)O	Pyrimidine nucleotide sugars	211.9909463
Perillic acid|C11924	165.0920798	-1	[M-H]-	CDSMSBUVCWHORP-UHFFFAOYSA-N	C10H14O2	CC(=C)C1CCC(=CC1)C(=O)O	Menthane monoterpenoids	138.4200847
Perillic acid|C11924	187.0740798	-1	[M+Na-2H]-	CDSMSBUVCWHORP-UHFFFAOYSA-N	C10H14O2	CC(=C)C1CCC(=CC1)C(=O)O	Menthane monoterpenoids	139.609265
Perillic acid|C11924	211.0975798	-1	[M+HCOO]-	CDSMSBUVCWHORP-UHFFFAOYSA-N	C10H14O2	CC(=C)C1CCC(=CC1)C(=O)O	Menthane monoterpenoids	140.991348
dTDP-3-amino-3,6-dideoxy-D-glucose|C11925	546.089526	-1	[M-H]-	KVYJLJOGNUNRJK-HALQBZCBSA-N	C16H27N3O14P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N)O	Pyrimidine nucleotide sugars	208.053289
dTDP-3-amino-3,6-dideoxy-D-glucose|C11925	568.071526	-1	[M+Na-2H]-	KVYJLJOGNUNRJK-HALQBZCBSA-N	C16H27N3O14P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N)O	Pyrimidine nucleotide sugars	209.3523758
dTDP-3-amino-3,6-dideoxy-D-glucose|C11925	592.095026	-1	[M+HCOO]-	KVYJLJOGNUNRJK-HALQBZCBSA-N	C16H27N3O14P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N)O	Pyrimidine nucleotide sugars	210.9196857
Perillyl-CoA|C11929	914.1967243	-1	[M-H]-	OXKCUIYSFSJEKA-GIOVMEBGSA-N	C31H48N7O17P3S	CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	260.5838785
Perillyl-CoA|C11929	936.1787243	-1	[M+Na-2H]-	OXKCUIYSFSJEKA-GIOVMEBGSA-N	C31H48N7O17P3S	CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	265.4869258
Perillyl-CoA|C11929	960.2022243	-1	[M+HCOO]-	OXKCUIYSFSJEKA-GIOVMEBGSA-N	C31H48N7O17P3S	CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	270.8815036
dTDP-2,6-dideoxy-D-glycero-hex-2-enos-4-ulose|C11930	527.0473268	-1	[M-H]-	QWDIAMULKXKCNE-NJIBTWPXSA-N	C16H22N2O14P2	C[C@@H]1C(=O)C(=C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine 2'-deoxyribonucleoside diphosphates	202.9273282
dTDP-2,6-dideoxy-D-glycero-hex-2-enos-4-ulose|C11930	549.0293268	-1	[M+Na-2H]-	QWDIAMULKXKCNE-NJIBTWPXSA-N	C16H22N2O14P2	C[C@@H]1C(=O)C(=C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine 2'-deoxyribonucleoside diphosphates	203.9842085
dTDP-2,6-dideoxy-D-glycero-hex-2-enos-4-ulose|C11930	573.0528268	-1	[M+HCOO]-	QWDIAMULKXKCNE-NJIBTWPXSA-N	C16H22N2O14P2	C[C@@H]1C(=O)C(=C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine 2'-deoxyribonucleoside diphosphates	205.2857298
dTDP-2,6-dideoxy-L-erythro-hexos-3-ulose|C11932	529.0629769	-1	[M-H]-	CZNNQWMLAHSKRA-NVAFIHLTSA-N	C16H24N2O14P2	C[C@H]1[C@@H](C(=O)C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	203.635036
dTDP-2,6-dideoxy-L-erythro-hexos-3-ulose|C11932	551.0449769	-1	[M+Na-2H]-	CZNNQWMLAHSKRA-NVAFIHLTSA-N	C16H24N2O14P2	C[C@H]1[C@@H](C(=O)C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	204.7839512
dTDP-2,6-dideoxy-L-erythro-hexos-3-ulose|C11932	575.0684769	-1	[M+HCOO]-	CZNNQWMLAHSKRA-NVAFIHLTSA-N	C16H24N2O14P2	C[C@H]1[C@@H](C(=O)C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	206.186404
dTDP-D-mycaminose|C11933	574.1208262	-1	[M-H]-	IJJNPDQFXCRKOA-WHRNYZGVSA-N	C18H31N3O14P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O	Pyrimidine nucleotide sugars	215.5797896
dTDP-D-mycaminose|C11933	596.1028262	-1	[M+Na-2H]-	IJJNPDQFXCRKOA-WHRNYZGVSA-N	C18H31N3O14P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O	Pyrimidine nucleotide sugars	217.4743087
dTDP-D-mycaminose|C11933	620.1263262	-1	[M+HCOO]-	IJJNPDQFXCRKOA-WHRNYZGVSA-N	C18H31N3O14P2	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O	Pyrimidine nucleotide sugars	219.6883827
2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA|C11934	932.207289	-1	[M-H]-	MHSFKYBKMYLOCI-IFBDJYIYSA-N	C31H50N7O18P3S	CC(=C)C1CCC(C(C1)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	263.2464153
2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA|C11934	954.189289	-1	[M+Na-2H]-	MHSFKYBKMYLOCI-IFBDJYIYSA-N	C31H50N7O18P3S	CC(=C)C1CCC(C(C1)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	268.237632
2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA|C11934	978.212789	-1	[M+HCOO]-	MHSFKYBKMYLOCI-IFBDJYIYSA-N	C31H50N7O18P3S	CC(=C)C1CCC(C(C1)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	273.7218134
4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA|C11935	930.191639	-1	[M-H]-	RTPWRCREAVUAOI-KSYPWXJLSA-N	C31H48N7O18P3S	CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	262.6697761
4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA|C11935	952.173639	-1	[M+Na-2H]-	RTPWRCREAVUAOI-KSYPWXJLSA-N	C31H48N7O18P3S	CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	267.5743157
4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA|C11935	976.197139	-1	[M+HCOO]-	RTPWRCREAVUAOI-KSYPWXJLSA-N	C31H48N7O18P3S	CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	Acyl CoAs	272.9657428
3-Isopropenylpimelyl-CoA|C11936	948.2022037	-1	[M-H]-	AAKIIQMDPGWYFD-IHEBCORQSA-N	C31H50N7O19P3S	CC(=C)C(CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)CC(=O)O	2,3,4-saturated fatty acyl CoAs	271.5478806
3-Isopropenylpimelyl-CoA|C11936	970.1842037	-1	[M+Na-2H]-	AAKIIQMDPGWYFD-IHEBCORQSA-N	C31H50N7O19P3S	CC(=C)C(CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)CC(=O)O	2,3,4-saturated fatty acyl CoAs	276.6291539
3-Isopropenylpimelyl-CoA|C11936	994.2077037	-1	[M+HCOO]-	AAKIIQMDPGWYFD-IHEBCORQSA-N	C31H50N7O19P3S	CC(=C)C(CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)CC(=O)O	2,3,4-saturated fatty acyl CoAs	282.2037629
(1S,4R)-1-Hydroxy-2-oxolimonene|C11937	167.1077299	-1	[M-H]-	JEQLRDRDFLXSHY-SCZZXKLOSA-N	C10H16O2	CC(=C)[C@@H]1CC[C@](C(=O)C1)(C)O	Menthane monoterpenoids	139.8714242
(1S,4R)-1-Hydroxy-2-oxolimonene|C11937	189.0897299	-1	[M+Na-2H]-	JEQLRDRDFLXSHY-SCZZXKLOSA-N	C10H16O2	CC(=C)[C@@H]1CC[C@](C(=O)C1)(C)O	Menthane monoterpenoids	141.1836471
(1S,4R)-1-Hydroxy-2-oxolimonene|C11937	213.1132299	-1	[M+HCOO]-	JEQLRDRDFLXSHY-SCZZXKLOSA-N	C10H16O2	CC(=C)[C@@H]1CC[C@](C(=O)C1)(C)O	Menthane monoterpenoids	142.7009312
Myrtenol|C11938	151.1128153	-1	[M-H]-	RXBQNMWIQKOSCS-UHFFFAOYSA-N	C10H16O	CC1(C2CC=C(C1C2)CO)C	Bicyclic monoterpenoids	136.5963158
Myrtenol|C11938	173.0948153	-1	[M+Na-2H]-	RXBQNMWIQKOSCS-UHFFFAOYSA-N	C10H16O	CC1(C2CC=C(C1C2)CO)C	Bicyclic monoterpenoids	137.8230695
Myrtenol|C11938	197.1183153	-1	[M+HCOO]-	RXBQNMWIQKOSCS-UHFFFAOYSA-N	C10H16O	CC1(C2CC=C(C1C2)CO)C	Bicyclic monoterpenoids	139.2387724
Myrtenal|C11939	149.0971652	-1	[M-H]-	KMRMUZKLFIEVAO-UHFFFAOYSA-N	C10H14O	CC1(C2CC=C(C1C2)C=O)C	Bicyclic monoterpenoids	135.2305877
Myrtenal|C11939	171.0791652	-1	[M+Na-2H]-	KMRMUZKLFIEVAO-UHFFFAOYSA-N	C10H14O	CC1(C2CC=C(C1C2)C=O)C	Bicyclic monoterpenoids	136.3810615
Myrtenal|C11939	195.1026652	-1	[M+HCOO]-	KMRMUZKLFIEVAO-UHFFFAOYSA-N	C10H14O	CC1(C2CC=C(C1C2)C=O)C	Bicyclic monoterpenoids	137.7116854
Myrtenic acid|C11940	165.0920798	-1	[M-H]-	XPHVDOXZJRTIMV-UHFFFAOYSA-N	C10H14O2	CC1(C2CC=C(C1C2)C(=O)O)C	Bicyclic monoterpenoids	137.9433973
Myrtenic acid|C11940	187.0740798	-1	[M+Na-2H]-	XPHVDOXZJRTIMV-UHFFFAOYSA-N	C10H14O2	CC1(C2CC=C(C1C2)C(=O)O)C	Bicyclic monoterpenoids	138.8438982
Myrtenic acid|C11940	211.0975798	-1	[M+HCOO]-	XPHVDOXZJRTIMV-UHFFFAOYSA-N	C10H14O2	CC1(C2CC=C(C1C2)C(=O)O)C	Bicyclic monoterpenoids	139.9052546
Pinocarveol|C11941	151.1128153	-1	[M-H]-	LCYXQUJDODZYIJ-UHFFFAOYSA-N	C10H16O	CC1(C2CC1C(=C)C(C2)O)C	Bicyclic monoterpenoids	136.3571407
Pinocarveol|C11941	173.0948153	-1	[M+Na-2H]-	LCYXQUJDODZYIJ-UHFFFAOYSA-N	C10H16O	CC1(C2CC1C(=C)C(C2)O)C	Bicyclic monoterpenoids	137.5798088
Pinocarveol|C11941	197.1183153	-1	[M+HCOO]-	LCYXQUJDODZYIJ-UHFFFAOYSA-N	C10H16O	CC1(C2CC1C(=C)C(C2)O)C	Bicyclic monoterpenoids	138.9909693
trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid|C11943	167.1077299	-1	[M-H]-	HZNKOKJSWBRPRJ-RMKNXTFCSA-N	C10H16O2	CC(C)C(=C)C/C=C(\C)/C(=O)O	Acyclic monoterpenoids	138.5648025
trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid|C11943	189.0897299	-1	[M+Na-2H]-	HZNKOKJSWBRPRJ-RMKNXTFCSA-N	C10H16O2	CC(C)C(=C)C/C=C(\C)/C(=O)O	Acyclic monoterpenoids	140.2357028
trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid|C11943	213.1132299	-1	[M+HCOO]-	HZNKOKJSWBRPRJ-RMKNXTFCSA-N	C10H16O2	CC(C)C(=C)C/C=C(\C)/C(=O)O	Acyclic monoterpenoids	142.1441997
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA|C11945	916.2123744	-1	[M-H]-	MPYXOYHSKAAPLW-AVJOVGNRSA-N	C31H50N7O17P3S	CC(C)C(=C)C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	267.9059544
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA|C11945	938.1943744	-1	[M+Na-2H]-	MPYXOYHSKAAPLW-AVJOVGNRSA-N	C31H50N7O17P3S	CC(C)C(=C)C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	273.0301769
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA|C11945	962.2178744	-1	[M+HCOO]-	MPYXOYHSKAAPLW-AVJOVGNRSA-N	C31H50N7O17P3S	CC(C)C(=C)C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	Acyl CoAs	278.6613067
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA|C11947	934.2229391	-1	[M-H]-	LQMGDAUBYDSVAK-VEQIRKQXSA-N	C31H52N7O18P3S	CC(C)C(=C)CC(C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxyacyl CoAs	270.8880319
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA|C11947	956.2049391	-1	[M+Na-2H]-	LQMGDAUBYDSVAK-VEQIRKQXSA-N	C31H52N7O18P3S	CC(C)C(=C)CC(C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxyacyl CoAs	276.0787536
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA|C11947	980.2284391	-1	[M+HCOO]-	LQMGDAUBYDSVAK-VEQIRKQXSA-N	C31H52N7O18P3S	CC(C)C(=C)CC(C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	3-hydroxyacyl CoAs	281.7761943
2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA|C11948	932.207289	-1	[M-H]-	ZDNHBFFDLIHLER-GIOVMEBGSA-N	C31H50N7O18P3S	CC(C)C(=C)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	270.0041017
2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA|C11948	954.189289	-1	[M+Na-2H]-	ZDNHBFFDLIHLER-GIOVMEBGSA-N	C31H50N7O18P3S	CC(C)C(=C)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	275.1173777
2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA|C11948	978.212789	-1	[M+HCOO]-	ZDNHBFFDLIHLER-GIOVMEBGSA-N	C31H50N7O18P3S	CC(C)C(=C)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	3-oxo-acyl CoAs	280.7318727
3-Isopropylbut-3-enoyl-CoA|C11949	876.1810743	-1	[M-H]-	WVYOQRLDVNRMEW-SVHODSNWSA-N	C28H46N7O17P3S	CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	257.440454
3-Isopropylbut-3-enoyl-CoA|C11949	898.1630743	-1	[M+Na-2H]-	WVYOQRLDVNRMEW-SVHODSNWSA-N	C28H46N7O17P3S	CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	262.0354238
3-Isopropylbut-3-enoyl-CoA|C11949	922.1865743	-1	[M+HCOO]-	WVYOQRLDVNRMEW-SVHODSNWSA-N	C28H46N7O17P3S	CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	2,3,4-saturated fatty acyl CoAs	267.1100497
3-Isopropyl-3-butenoic acid|C11950	127.0764297	-1	[M-H]-	WAQITWDITIAIFA-UHFFFAOYSA-N	C7H12O2	CC(C)C(=C)CC(=O)O	Methyl-branched fatty acids	128.690533
3-Isopropyl-3-butenoic acid|C11950	149.0584297	-1	[M+Na-2H]-	WAQITWDITIAIFA-UHFFFAOYSA-N	C7H12O2	CC(C)C(=C)CC(=O)O	Methyl-branched fatty acids	131.4928083
3-Isopropyl-3-butenoic acid|C11950	173.0819297	-1	[M+HCOO]-	WAQITWDITIAIFA-UHFFFAOYSA-N	C7H12O2	CC(C)C(=C)CC(=O)O	Methyl-branched fatty acids	134.6133919
(+)-cis-Isopulegone|C11951	151.1128153	-1	[M-H]-	RMIANEGNSBUGDJ-RKDXNWHRSA-N	C10H16O	C[C@@H]1CC[C@@H](C(=O)C1)C(=C)C	Menthane monoterpenoids	137.0498204
(+)-cis-Isopulegone|C11951	173.0948153	-1	[M+Na-2H]-	RMIANEGNSBUGDJ-RKDXNWHRSA-N	C10H16O	C[C@@H]1CC[C@@H](C(=O)C1)C(=C)C	Menthane monoterpenoids	138.5928308
(+)-cis-Isopulegone|C11951	197.1183153	-1	[M+HCOO]-	RMIANEGNSBUGDJ-RKDXNWHRSA-N	C10H16O	C[C@@H]1CC[C@@H](C(=O)C1)C(=C)C	Menthane monoterpenoids	140.3582189
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone|C11953	571.3276189	-1	[M-H]-	SAJJUKVDFSFJNK-LJMQVFQTSA-N	C33H48O8	C[C@H]1/C=C/C=C(/[C@@]2(CC(=O)C(=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]4(C3)C[C@@H]([C@@H]([C@H](O4)C(C)C)C)O)C)O)\C	Milbemycins	249.7112172
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone|C11953	593.3096189	-1	[M+Na-2H]-	SAJJUKVDFSFJNK-LJMQVFQTSA-N	C33H48O8	C[C@H]1/C=C/C=C(/[C@@]2(CC(=O)C(=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]4(C3)C[C@@H]([C@@H]([C@H](O4)C(C)C)C)O)C)O)\C	Milbemycins	253.7115266
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone|C11953	617.3331189	-1	[M+HCOO]-	SAJJUKVDFSFJNK-LJMQVFQTSA-N	C33H48O8	C[C@H]1/C=C/C=C(/[C@@]2(CC(=O)C(=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]4(C3)C[C@@H]([C@@H]([C@H](O4)C(C)C)C)O)C)O)\C	Milbemycins	258.2390937
5-Oxoavermectin ''2b'' aglycone|C11954	585.3068834	-1	[M-H]-	XPKKFLVMJSAYAI-MEQIXVRQSA-N	C33H46O9	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C(C3=O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C[C@@H]([C@@H]([C@H](O5)C(C)C)C)O)O	Milbemycins	252.6863083
5-Oxoavermectin ''2b'' aglycone|C11954	607.2888834	-1	[M+Na-2H]-	XPKKFLVMJSAYAI-MEQIXVRQSA-N	C33H46O9	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C(C3=O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C[C@@H]([C@@H]([C@H](O5)C(C)C)C)O)O	Milbemycins	256.5823941
5-Oxoavermectin ''2b'' aglycone|C11954	631.3123834	-1	[M+HCOO]-	XPKKFLVMJSAYAI-MEQIXVRQSA-N	C33H46O9	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C(C3=O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C[C@@H]([C@@H]([C@H](O5)C(C)C)C)O)O	Milbemycins	260.9937961
Avermectin B2b aglycone|C11955	587.3225335	-1	[M-H]-	CZMBJLNTFCNLGQ-QJEXIZKGSA-N	C33H48O9	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C[C@@H]([C@@H]([C@H](O5)C(C)C)C)O)O	Milbemycins	251.6390169
Avermectin B2b aglycone|C11955	609.3045335	-1	[M+Na-2H]-	CZMBJLNTFCNLGQ-QJEXIZKGSA-N	C33H48O9	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C[C@@H]([C@@H]([C@H](O5)C(C)C)C)O)O	Milbemycins	255.6376622
Avermectin B2b aglycone|C11955	633.3280335	-1	[M+HCOO]-	CZMBJLNTFCNLGQ-QJEXIZKGSA-N	C33H48O9	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C[C@@H]([C@@H]([C@H](O5)C(C)C)C)O)O	Milbemycins	260.1609166
Avermectin A2b aglycone|C11956	601.3381836	-1	[M-H]-	COVVXXPWZYVADP-JVRRXQMPSA-N	C34H50O9	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C[C@@H]([C@@H]([C@H](O5)C(C)C)C)O)O	Milbemycins	251.9967113
Avermectin A2b aglycone|C11956	623.3201836	-1	[M+Na-2H]-	COVVXXPWZYVADP-JVRRXQMPSA-N	C34H50O9	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C[C@@H]([C@@H]([C@H](O5)C(C)C)C)O)O	Milbemycins	256.319306
Avermectin A2b aglycone|C11956	647.3436836	-1	[M+HCOO]-	COVVXXPWZYVADP-JVRRXQMPSA-N	C34H50O9	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C[C@@H]([C@@H]([C@H](O5)C(C)C)C)O)O	Milbemycins	261.1927394
Avermectin B2b monosaccharide|C11957	731.4011778	-1	[M-H]-	YIPLIYLHPUXRMG-XUSSLDSFSA-N	C40H60O12	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C[C@@H]([C@@H]([C@H](O6)C(C)C)C)O)O	Milbemycins	259.2711144
Avermectin B2b monosaccharide|C11957	753.3831778	-1	[M+Na-2H]-	YIPLIYLHPUXRMG-XUSSLDSFSA-N	C40H60O12	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C[C@@H]([C@@H]([C@H](O6)C(C)C)C)O)O	Milbemycins	265.0241213
Avermectin B2b monosaccharide|C11957	777.4066778	-1	[M+HCOO]-	YIPLIYLHPUXRMG-XUSSLDSFSA-N	C40H60O12	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C[C@@H]([C@@H]([C@H](O6)C(C)C)C)O)O	Milbemycins	271.4203183
Avermectin A2b monosaccharide|C11958	745.4168279	-1	[M-H]-	GXBZQGMJJGJFFX-XDVLZLKUSA-N	C41H62O12	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C[C@@H]([C@@H]([C@H](O6)C(C)C)C)O)O	Milbemycins	259.017532
Avermectin A2b monosaccharide|C11958	767.3988279	-1	[M+Na-2H]-	GXBZQGMJJGJFFX-XDVLZLKUSA-N	C41H62O12	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C[C@@H]([C@@H]([C@H](O6)C(C)C)C)O)O	Milbemycins	264.9844899
Avermectin A2b monosaccharide|C11958	791.4223279	-1	[M+HCOO]-	GXBZQGMJJGJFFX-XDVLZLKUSA-N	C41H62O12	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C[C@@H]([C@@H]([C@H](O6)C(C)C)C)O)O	Milbemycins	271.6079915
Avermectin B2b|C11959	875.4798222	-1	[M-H]-	ZPAKHHSWIYDSBJ-YAGODIQJSA-N	C47H72O15	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C[C@@H]([C@@H]([C@H](O7)C(C)C)C)O)O	Milbemycins	259.851125
Avermectin B2b|C11959	897.4618222	-1	[M+Na-2H]-	ZPAKHHSWIYDSBJ-YAGODIQJSA-N	C47H72O15	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C[C@@H]([C@@H]([C@H](O7)C(C)C)C)O)O	Milbemycins	266.8812444
Avermectin B2b|C11959	921.4853222	-1	[M+HCOO]-	ZPAKHHSWIYDSBJ-YAGODIQJSA-N	C47H72O15	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C[C@@H]([C@@H]([C@H](O7)C(C)C)C)O)O	Milbemycins	274.6062766
Avermectin A2b|C11960	889.4954723	-1	[M-H]-	QUTFLJHOCPQPEW-WUSILSRKSA-N	C48H74O15	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C[C@@H]([C@@H]([C@H](O7)C(C)C)C)O)O	Milbemycins	257.989773
Avermectin A2b|C11960	911.4774723	-1	[M+Na-2H]-	QUTFLJHOCPQPEW-WUSILSRKSA-N	C48H74O15	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C[C@@H]([C@@H]([C@H](O7)C(C)C)C)O)O	Milbemycins	265.1490667
Avermectin A2b|C11960	935.5009723	-1	[M+HCOO]-	QUTFLJHOCPQPEW-WUSILSRKSA-N	C48H74O15	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C[C@@H]([C@@H]([C@H](O7)C(C)C)C)O)O	Milbemycins	273.0072561
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone|C11961	553.3170542	-1	[M-H]-	LJZCBZHTBRRKCW-HJKYXOAMSA-N	C33H46O7	C[C@H]1/C=C/C=C(/[C@@]2(CC(=O)C(=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]4(C3)C=C[C@@H]([C@H](O4)C(C)C)C)C)O)\C	Macrolides and analogues	247.660158
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone|C11961	575.2990542	-1	[M+Na-2H]-	LJZCBZHTBRRKCW-HJKYXOAMSA-N	C33H46O7	C[C@H]1/C=C/C=C(/[C@@]2(CC(=O)C(=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]4(C3)C=C[C@@H]([C@H](O4)C(C)C)C)C)O)\C	Macrolides and analogues	251.3837961
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone|C11961	599.3225542	-1	[M+HCOO]-	LJZCBZHTBRRKCW-HJKYXOAMSA-N	C33H46O7	C[C@H]1/C=C/C=C(/[C@@]2(CC(=O)C(=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]4(C3)C=C[C@@H]([C@H](O4)C(C)C)C)C)O)\C	Macrolides and analogues	255.6133085
5-Oxoavermectin ''1b'' aglycone|C11962	567.2963187	-1	[M-H]-	BEEFSSUBEICEFL-AWCHRDHNSA-N	C33H44O8	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C(C3=O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C=C[C@@H]([C@H](O5)C(C)C)C)O	Macrolides and analogues	250.9241394
5-Oxoavermectin ''1b'' aglycone|C11962	589.2783187	-1	[M+Na-2H]-	BEEFSSUBEICEFL-AWCHRDHNSA-N	C33H44O8	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C(C3=O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C=C[C@@H]([C@H](O5)C(C)C)C)O	Macrolides and analogues	254.5790521
5-Oxoavermectin ''1b'' aglycone|C11962	613.3018187	-1	[M+HCOO]-	BEEFSSUBEICEFL-AWCHRDHNSA-N	C33H44O8	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C(C3=O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C=C[C@@H]([C@H](O5)C(C)C)C)O	Macrolides and analogues	258.73057
Avermectin B1b aglycone|C11963	569.3119688	-1	[M-H]-	IVLVHFFFOVKPKM-XMGCMGKSSA-N	C33H46O8	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C=C[C@@H]([C@H](O5)C(C)C)C)O	Macrolides and analogues	250.0245922
Avermectin B1b aglycone|C11963	591.2939688	-1	[M+Na-2H]-	IVLVHFFFOVKPKM-XMGCMGKSSA-N	C33H46O8	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C=C[C@@H]([C@H](O5)C(C)C)C)O	Macrolides and analogues	253.7873984
Avermectin B1b aglycone|C11963	615.3174688	-1	[M+HCOO]-	IVLVHFFFOVKPKM-XMGCMGKSSA-N	C33H46O8	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C=C[C@@H]([C@H](O5)C(C)C)C)O	Macrolides and analogues	258.0565592
Avermectin A1b aglycone|C11964	583.3276189	-1	[M-H]-	CMVQGLOOVJQBJX-JZSZVTLOSA-N	C34H48O8	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C=C[C@@H]([C@H](O5)C(C)C)C)O	Macrolides and analogues	250.5354466
Avermectin A1b aglycone|C11964	605.3096189	-1	[M+Na-2H]-	CMVQGLOOVJQBJX-JZSZVTLOSA-N	C34H48O8	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C=C[C@@H]([C@H](O5)C(C)C)C)O	Macrolides and analogues	254.6102893
Avermectin A1b aglycone|C11964	629.3331189	-1	[M+HCOO]-	CMVQGLOOVJQBJX-JZSZVTLOSA-N	C34H48O8	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O)\C)O[C@]5(C4)C=C[C@@H]([C@H](O5)C(C)C)C)O	Macrolides and analogues	259.2173898
Avermectin B1b monosaccharide|C11965	713.3906131	-1	[M-H]-	NJTGMYOUKBELLQ-SVNGNTECSA-N	C40H58O11	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C=C[C@@H]([C@H](O6)C(C)C)C)O	Macrolides and analogues	258.347591
Avermectin B1b monosaccharide|C11965	735.3726131	-1	[M+Na-2H]-	NJTGMYOUKBELLQ-SVNGNTECSA-N	C40H58O11	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C=C[C@@H]([C@H](O6)C(C)C)C)O	Macrolides and analogues	263.9206785
Avermectin B1b monosaccharide|C11965	759.3961131	-1	[M+HCOO]-	NJTGMYOUKBELLQ-SVNGNTECSA-N	C40H58O11	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C=C[C@@H]([C@H](O6)C(C)C)C)O	Macrolides and analogues	270.1261833
Avermectin A1b monosaccharide|C11966	727.4062632	-1	[M-H]-	MNFOHFDPWDCPHJ-UIQVAGRUSA-N	C41H60O11	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C=C[C@@H]([C@H](O6)C(C)C)C)O	Macrolides and analogues	258.6887338
Avermectin A1b monosaccharide|C11966	749.3882632	-1	[M+Na-2H]-	MNFOHFDPWDCPHJ-UIQVAGRUSA-N	C41H60O11	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C=C[C@@H]([C@H](O6)C(C)C)C)O	Macrolides and analogues	264.4735403
Avermectin A1b monosaccharide|C11966	773.4117632	-1	[M+HCOO]-	MNFOHFDPWDCPHJ-UIQVAGRUSA-N	C41H60O11	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C=C[C@@H]([C@H](O6)C(C)C)C)O	Macrolides and analogues	270.9044853
Avermectin B1b|C11967	857.4692575	-1	[M-H]-	ZFUKERYTFURFGA-PVVXTEPVSA-N	C47H70O14	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O	Macrolides and analogues	257.9907223
Avermectin B1b|C11967	879.4512575	-1	[M+Na-2H]-	ZFUKERYTFURFGA-PVVXTEPVSA-N	C47H70O14	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O	Macrolides and analogues	264.9258094
Avermectin B1b|C11967	903.4747575	-1	[M+HCOO]-	ZFUKERYTFURFGA-PVVXTEPVSA-N	C47H70O14	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O	Macrolides and analogues	272.5540915
Avermectin A1b|C11968	871.4849076	-1	[M-H]-	MNRHCELBXZARFX-OVBDMLLUSA-N	C48H72O14	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O	Macrolides and analogues	256.98076
Avermectin A1b|C11968	893.4669076	-1	[M+Na-2H]-	MNRHCELBXZARFX-OVBDMLLUSA-N	C48H72O14	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O	Macrolides and analogues	264.0476093
Avermectin A1b|C11968	917.4904076	-1	[M+HCOO]-	MNRHCELBXZARFX-OVBDMLLUSA-N	C48H72O14	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O	Macrolides and analogues	271.812278
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone|C11969	585.343269	-1	[M-H]-	QCSFFKFCYQTXGW-ZGLBEODDSA-N	C34H50O8	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/[C@@]4(CC(=O)C(=C[C@H]4C(=O)O3)C)O)\C)C)O)\C)O)C	Milbemycins	251.7381699
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone|C11969	607.325269	-1	[M+Na-2H]-	QCSFFKFCYQTXGW-ZGLBEODDSA-N	C34H50O8	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/[C@@]4(CC(=O)C(=C[C@H]4C(=O)O3)C)O)\C)C)O)\C)O)C	Milbemycins	256.0824575
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone|C11969	631.348769	-1	[M+HCOO]-	QCSFFKFCYQTXGW-ZGLBEODDSA-N	C34H50O8	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/[C@@]4(CC(=O)C(=C[C@H]4C(=O)O3)C)O)\C)C)O)\C)O)C	Milbemycins	260.9819092
5-Oxoavermectin ''2a'' aglycone|C11970	599.3225335	-1	[M-H]-	AWFYDDCOWUMYCB-ILCSDPHRSA-N	C34H48O9	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O)\C)O)C	Milbemycins	254.775785
5-Oxoavermectin ''2a'' aglycone|C11970	621.3045335	-1	[M+Na-2H]-	AWFYDDCOWUMYCB-ILCSDPHRSA-N	C34H48O9	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O)\C)O)C	Milbemycins	259.0013933
5-Oxoavermectin ''2a'' aglycone|C11970	645.3280335	-1	[M+HCOO]-	AWFYDDCOWUMYCB-ILCSDPHRSA-N	C34H48O9	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O)\C)O)C	Milbemycins	263.7690621
Avermectin B2a aglycone|C11971	601.3381836	-1	[M-H]-	OHOQCCGOWLRCOH-BWHVHRGVSA-N	C34H50O9	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)\C)O)C	Milbemycins	253.6530115
Avermectin B2a aglycone|C11971	623.3201836	-1	[M+Na-2H]-	OHOQCCGOWLRCOH-BWHVHRGVSA-N	C34H50O9	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)\C)O)C	Milbemycins	257.9777145
Avermectin B2a aglycone|C11971	647.3436836	-1	[M+HCOO]-	OHOQCCGOWLRCOH-BWHVHRGVSA-N	C34H50O9	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)\C)O)C	Milbemycins	262.8534156
Avermectin A2a aglycone|C11972	615.3538337	-1	[M-H]-	LYBOOCMZYUURMK-IYDKXMBSSA-N	C35H52O9	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O)\C)O)C	Milbemycins	253.7809137
Avermectin A2a aglycone|C11972	637.3358337	-1	[M+Na-2H]-	LYBOOCMZYUURMK-IYDKXMBSSA-N	C35H52O9	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O)\C)O)C	Milbemycins	258.4307348
Avermectin A2a aglycone|C11972	661.3593337	-1	[M+HCOO]-	LYBOOCMZYUURMK-IYDKXMBSSA-N	C35H52O9	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O)\C)O)C	Milbemycins	263.6571967
Avermectin B2a monosaccharide|C11973	745.4168279	-1	[M-H]-	AIAMVBSMPZPBPX-QPBPBONSSA-N	C41H62O12	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O)C	Milbemycins	260.4223601
Avermectin B2a monosaccharide|C11973	767.3988279	-1	[M+Na-2H]-	AIAMVBSMPZPBPX-QPBPBONSSA-N	C41H62O12	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O)C	Milbemycins	266.4355752
Avermectin B2a monosaccharide|C11973	791.4223279	-1	[M+HCOO]-	AIAMVBSMPZPBPX-QPBPBONSSA-N	C41H62O12	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O)C	Milbemycins	273.1092406
Avermectin A2a monosaccharide|C11974	759.432478	-1	[M-H]-	WYNHYWYYKJUGGV-KDLGWSGBSA-N	C42H64O12	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O)C	Milbemycins	259.7288988
Avermectin A2a monosaccharide|C11974	781.414478	-1	[M+Na-2H]-	WYNHYWYYKJUGGV-KDLGWSGBSA-N	C42H64O12	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O)C	Milbemycins	265.9511739
Avermectin A2a monosaccharide|C11974	805.437978	-1	[M+HCOO]-	WYNHYWYYKJUGGV-KDLGWSGBSA-N	C42H64O12	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O)C	Milbemycins	272.8463843
Avermectin B2a|C11975	889.4954723	-1	[M-H]-	CWGATOJEFAKFBK-QJDTYEMPSA-N	C48H74O15	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O)C	Milbemycins	261.1984719
Avermectin B2a|C11975	911.4774723	-1	[M+Na-2H]-	CWGATOJEFAKFBK-QJDTYEMPSA-N	C48H74O15	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O)C	Milbemycins	268.372926
Avermectin B2a|C11975	935.5009723	-1	[M+HCOO]-	CWGATOJEFAKFBK-QJDTYEMPSA-N	C48H74O15	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O)C	Milbemycins	276.247306
Avermectin A2a|C11976	903.5111223	-1	[M-H]-	JVGWUGTWQIAGHJ-DFAYUBCLSA-N	C49H76O15	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O)C	Milbemycins	258.8539275
Avermectin A2a|C11976	925.4931223	-1	[M+Na-2H]-	JVGWUGTWQIAGHJ-DFAYUBCLSA-N	C49H76O15	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O)C	Milbemycins	266.1490355
Avermectin A2a|C11976	949.5166223	-1	[M+HCOO]-	JVGWUGTWQIAGHJ-DFAYUBCLSA-N	C49H76O15	CCC(C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O)C	Milbemycins	274.1470468
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone|C11977	567.3327043	-1	[M-H]-	WMIUFIWIPJRLMD-AUPSCVIISA-N	C34H48O7	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/[C@@]4(CC(=O)C(=C[C@H]4C(=O)O3)C)O)\C)C)O)\C)C	Macrolides and analogues	250.0035541
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone|C11977	589.3147043	-1	[M+Na-2H]-	WMIUFIWIPJRLMD-AUPSCVIISA-N	C34H48O7	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/[C@@]4(CC(=O)C(=C[C@H]4C(=O)O3)C)O)\C)C)O)\C)C	Macrolides and analogues	254.1012482
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone|C11977	613.3382043	-1	[M+HCOO]-	WMIUFIWIPJRLMD-AUPSCVIISA-N	C34H48O7	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/[C@@]4(CC(=O)C(=C[C@H]4C(=O)O3)C)O)\C)C)O)\C)C	Macrolides and analogues	258.7354333
5-Oxoavermectin ''1a'' aglycone|C11978	581.3119688	-1	[M-H]-	ZSPNNRIPLTXTIF-ZJHNFQRCSA-N	C34H46O8	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O)\C)C	Macrolides and analogues	253.2961583
5-Oxoavermectin ''1a'' aglycone|C11978	603.2939688	-1	[M+Na-2H]-	ZSPNNRIPLTXTIF-ZJHNFQRCSA-N	C34H46O8	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O)\C)C	Macrolides and analogues	257.3070188
5-Oxoavermectin ''1a'' aglycone|C11978	627.3174688	-1	[M+HCOO]-	ZSPNNRIPLTXTIF-ZJHNFQRCSA-N	C34H46O8	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O)\C)C	Macrolides and analogues	261.8435444
Avermectin B1a aglycone|C11979	583.3276189	-1	[M-H]-	XLEUIYGDSWMLCR-NIDSZCIBSA-N	C34H48O8	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)\C)C	Macrolides and analogues	252.2214264
Avermectin B1a aglycone|C11979	605.3096189	-1	[M+Na-2H]-	XLEUIYGDSWMLCR-NIDSZCIBSA-N	C34H48O8	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)\C)C	Macrolides and analogues	256.3361558
Avermectin B1a aglycone|C11979	629.3331189	-1	[M+HCOO]-	XLEUIYGDSWMLCR-NIDSZCIBSA-N	C34H48O8	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)\C)C	Macrolides and analogues	260.9859027
Avermectin A1a aglycone|C11980	597.343269	-1	[M-H]-	FZZBQPABSWVSND-UBDJLKLUSA-N	C35H50O8	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O)\C)C	Macrolides and analogues	252.4175783
Avermectin A1a aglycone|C11980	619.325269	-1	[M+Na-2H]-	FZZBQPABSWVSND-UBDJLKLUSA-N	C35H50O8	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O)\C)C	Macrolides and analogues	256.8474146
Avermectin A1a aglycone|C11980	643.348769	-1	[M+HCOO]-	FZZBQPABSWVSND-UBDJLKLUSA-N	C35H50O8	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O)\C)C	Macrolides and analogues	261.8377521
Avermectin B1a monosaccharide|C11981	727.4062632	-1	[M-H]-	ZBVWYDMYMRLKIV-QRPTXGNISA-N	C41H60O11	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)C	Macrolides and analogues	258.9151255
Avermectin B1a monosaccharide|C11981	749.3882632	-1	[M+Na-2H]-	ZBVWYDMYMRLKIV-QRPTXGNISA-N	C41H60O11	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)C	Macrolides and analogues	264.7725594
Avermectin B1a monosaccharide|C11981	773.4117632	-1	[M+HCOO]-	ZBVWYDMYMRLKIV-QRPTXGNISA-N	C41H60O11	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)C	Macrolides and analogues	271.2816244
Avermectin A1a monosaccharide|C11982	741.4219133	-1	[M-H]-	UFXJUDTUTIFNOY-DXLDPMLMSA-N	C42H62O11	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)C	Macrolides and analogues	258.689505
Avermectin A1a monosaccharide|C11982	763.4039133	-1	[M+Na-2H]-	UFXJUDTUTIFNOY-DXLDPMLMSA-N	C42H62O11	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)C	Macrolides and analogues	264.753493
Avermectin A1a monosaccharide|C11982	787.4274133	-1	[M+HCOO]-	UFXJUDTUTIFNOY-DXLDPMLMSA-N	C42H62O11	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)C	Macrolides and analogues	271.4819359
Avermectin B1a|C11983	871.4849076	-1	[M-H]-	RRZXIRBKKLTSOM-VDYLCOMISA-N	C48H72O14	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C	Macrolides and analogues	258.2305469
Avermectin B1a|C11983	893.4669076	-1	[M+Na-2H]-	RRZXIRBKKLTSOM-VDYLCOMISA-N	C48H72O14	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C	Macrolides and analogues	265.3329954
Avermectin B1a|C11983	917.4904076	-1	[M+HCOO]-	RRZXIRBKKLTSOM-VDYLCOMISA-N	C48H72O14	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C	Macrolides and analogues	273.1353127
Avermectin A1a|C11984	885.5005576	-1	[M-H]-	AFSHKCWTGFDXJR-BWFQMGBFSA-N	C49H74O14	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C	Macrolides and analogues	256.5740379
Avermectin A1a|C11984	907.4825576	-1	[M+Na-2H]-	AFSHKCWTGFDXJR-BWFQMGBFSA-N	C49H74O14	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C	Macrolides and analogues	263.7984542
Avermectin A1a|C11984	931.5060576	-1	[M+HCOO]-	AFSHKCWTGFDXJR-BWFQMGBFSA-N	C49H74O14	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C	Macrolides and analogues	271.7262539
Megalomicin A|C11985	875.5485705	-1	[M-H]-	LRWRQTMTYVZKQW-WWDNQWNISA-N	C44H80N2O15	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	269.4814111
Megalomicin A|C11985	897.5305705	-1	[M+Na-2H]-	LRWRQTMTYVZKQW-WWDNQWNISA-N	C44H80N2O15	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	276.1657002
Megalomicin A|C11985	921.5540705	-1	[M+HCOO]-	LRWRQTMTYVZKQW-WWDNQWNISA-N	C44H80N2O15	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	283.5185554
Megalomicin B|C11986	917.5591352	-1	[M-H]-	WJOASKOPJZDBAH-WKBCHECCSA-N	C46H82N2O16	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	269.4240056
Megalomicin B|C11986	939.5411352	-1	[M+Na-2H]-	WJOASKOPJZDBAH-WKBCHECCSA-N	C46H82N2O16	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	276.3626906
Megalomicin B|C11986	963.5646352	-1	[M+HCOO]-	WJOASKOPJZDBAH-WKBCHECCSA-N	C46H82N2O16	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	283.9707893
Megalomicin C1|C11987	959.5696999	-1	[M-H]-	NGOSGEYHKQYUTN-XIBKBKGSSA-N	C48H84N2O17	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	268.0626574
Megalomicin C1|C11987	981.5516999	-1	[M+Na-2H]-	NGOSGEYHKQYUTN-XIBKBKGSSA-N	C48H84N2O17	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	275.1084823
Megalomicin C1|C11987	1005.5752	-1	[M+HCOO]-	NGOSGEYHKQYUTN-XIBKBKGSSA-N	C48H84N2O17	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	282.8140582
Megalomicin C2|C11988	973.58535	-1	[M-H]-	UAXBWJGWBJFVPK-ADJRBOKUSA-N	C49H86N2O17	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CC)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	264.4078699
Megalomicin C2|C11988	995.56735	-1	[M+Na-2H]-	UAXBWJGWBJFVPK-ADJRBOKUSA-N	C49H86N2O17	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CC)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	271.5206225
Megalomicin C2|C11988	1019.59085	-1	[M+HCOO]-	UAXBWJGWBJFVPK-ADJRBOKUSA-N	C49H86N2O17	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CC)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O	Aminoglycosides	279.2909162
8,8a-Deoxyoleandolide|C11989	371.2438892	-1	[M-H]-	OLPAVFVRSHWADO-KYEFFAPUSA-N	C20H36O6	C[C@H]1C[C@H](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C)C	Macrolides and analogues	198.3641061
8,8a-Deoxyoleandolide|C11989	393.2258892	-1	[M+Na-2H]-	OLPAVFVRSHWADO-KYEFFAPUSA-N	C20H36O6	C[C@H]1C[C@H](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C)C	Macrolides and analogues	199.8052754
8,8a-Deoxyoleandolide|C11989	417.2493892	-1	[M+HCOO]-	OLPAVFVRSHWADO-KYEFFAPUSA-N	C20H36O6	C[C@H]1C[C@H](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C)C	Macrolides and analogues	201.535649
Oleandolide|C11990	385.2231537	-1	[M-H]-	PFDLUBNRHMFBGI-HRVFELILSA-N	C20H34O7	C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C	Macrolides and analogues	200.9572975
Oleandolide|C11990	407.2051537	-1	[M+Na-2H]-	PFDLUBNRHMFBGI-HRVFELILSA-N	C20H34O7	C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C	Macrolides and analogues	202.137282
Oleandolide|C11990	431.2286537	-1	[M+HCOO]-	PFDLUBNRHMFBGI-HRVFELILSA-N	C20H34O7	C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C	Macrolides and analogues	203.5835114
L-Olivosyl-oleandolide|C11991	515.286148	-1	[M-H]-	SBBLTTCUMKGRJI-GYHYDPCPSA-N	C26H44O10	C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)O)C)C)C)O)C	Macrolides and analogues	223.6590631
L-Olivosyl-oleandolide|C11991	537.268148	-1	[M+Na-2H]-	SBBLTTCUMKGRJI-GYHYDPCPSA-N	C26H44O10	C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)O)C)C)C)O)C	Macrolides and analogues	226.2052735
L-Olivosyl-oleandolide|C11991	561.291648	-1	[M+HCOO]-	SBBLTTCUMKGRJI-GYHYDPCPSA-N	C26H44O10	C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)O)C)C)C)O)C	Macrolides and analogues	229.1502298
L-Oleandrosyl-oleandolide|C11992	529.301798	-1	[M-H]-	WBLQSDZLJBWRPL-WQMXQYMNSA-N	C27H46O10	C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)C)C)C)O)C	Macrolides and analogues	226.0645508
L-Oleandrosyl-oleandolide|C11992	551.283798	-1	[M+Na-2H]-	WBLQSDZLJBWRPL-WQMXQYMNSA-N	C27H46O10	C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)C)C)C)O)C	Macrolides and analogues	228.9154655
L-Oleandrosyl-oleandolide|C11992	575.307298	-1	[M+HCOO]-	WBLQSDZLJBWRPL-WQMXQYMNSA-N	C27H46O10	C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)C)C)C)O)C	Macrolides and analogues	232.1911671
10-Deoxymethynolide|C11993	295.1914596	-1	[M-H]-	NZUJVBSYQXETNF-PQWITYJESA-N	C17H28O4	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C	Macrolides and analogues	179.9887966
10-Deoxymethynolide|C11993	317.1734596	-1	[M+Na-2H]-	NZUJVBSYQXETNF-PQWITYJESA-N	C17H28O4	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C	Macrolides and analogues	180.8273145
10-Deoxymethynolide|C11993	341.1969596	-1	[M+HCOO]-	NZUJVBSYQXETNF-PQWITYJESA-N	C17H28O4	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C	Macrolides and analogues	181.8825612
10-Deoxymethymycin|C11994	452.3017384	-1	[M-H]-	DZGHWPQKGWXOHD-NHLONWFASA-N	C25H43NO6	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C	Aminoglycosides	212.5671298
10-Deoxymethymycin|C11994	474.2837384	-1	[M+Na-2H]-	DZGHWPQKGWXOHD-NHLONWFASA-N	C25H43NO6	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C	Aminoglycosides	214.7795028
10-Deoxymethymycin|C11994	498.3072384	-1	[M+HCOO]-	DZGHWPQKGWXOHD-NHLONWFASA-N	C25H43NO6	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C	Aminoglycosides	217.3590212
Neomethymycin|C11995	468.2966531	-1	[M-H]-	UEIVQYHYALXCBD-OTUJEKPESA-N	C25H43NO7	C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)C)C	Aminoglycosides	215.3142758
Neomethymycin|C11995	490.2786531	-1	[M+Na-2H]-	UEIVQYHYALXCBD-OTUJEKPESA-N	C25H43NO7	C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)C)C	Aminoglycosides	217.6201207
Neomethymycin|C11995	514.3021531	-1	[M+HCOO]-	UEIVQYHYALXCBD-OTUJEKPESA-N	C25H43NO7	C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)C)C	Aminoglycosides	220.3012659
Methymycin|C11996	468.2966531	-1	[M-H]-	HUKYPYXOBINMND-HYUJHOPRSA-N	C25H43NO7	CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O	Aminoglycosides	215.6235328
Methymycin|C11996	490.2786531	-1	[M+Na-2H]-	HUKYPYXOBINMND-HYUJHOPRSA-N	C25H43NO7	CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O	Aminoglycosides	217.9319834
Methymycin|C11996	514.3021531	-1	[M+HCOO]-	HUKYPYXOBINMND-HYUJHOPRSA-N	C25H43NO7	CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O	Aminoglycosides	220.6159598
Narbonolide|C11997	351.2176744	-1	[M-H]-	YFFOFFWSBYZSOI-HQWJGCFGSA-N	C20H32O5	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)C	Macrolides and analogues	194.7487211
Narbonolide|C11997	373.1996744	-1	[M+Na-2H]-	YFFOFFWSBYZSOI-HQWJGCFGSA-N	C20H32O5	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)C	Macrolides and analogues	195.9967333
Narbonolide|C11997	397.2231744	-1	[M+HCOO]-	YFFOFFWSBYZSOI-HQWJGCFGSA-N	C20H32O5	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)C	Macrolides and analogues	197.5155001
Narbomycin|C11998	508.3279532	-1	[M-H]-	OXFYAOOMMKGGAI-JLTOUBQASA-N	C28H47NO7	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C	Aminoglycosides	223.0155671
Narbomycin|C11998	530.3099532	-1	[M+Na-2H]-	OXFYAOOMMKGGAI-JLTOUBQASA-N	C28H47NO7	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C	Aminoglycosides	226.0790489
Narbomycin|C11998	554.3334532	-1	[M+HCOO]-	OXFYAOOMMKGGAI-JLTOUBQASA-N	C28H47NO7	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C	Aminoglycosides	229.5885756
Pikromycin|C11999	524.3228678	-1	[M-H]-	UZQBOFAUUTZOQE-VSLWXVDYSA-N	C28H47NO8	CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O	Aminoglycosides	226.2980816
Pikromycin|C11999	546.3048678	-1	[M+Na-2H]-	UZQBOFAUUTZOQE-VSLWXVDYSA-N	C28H47NO8	CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O	Aminoglycosides	229.4739903
Pikromycin|C11999	570.3283678	-1	[M+HCOO]-	UZQBOFAUUTZOQE-VSLWXVDYSA-N	C28H47NO8	CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O	Aminoglycosides	233.1046684
Tylactone|C12000	393.2646246	-1	[M-H]-	YJSXTLYNFBFHAT-HJOMEYPASA-N	C23H38O5	CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)C)O)CC)C)/C)C	Macrolides and analogues	205.9859646
Tylactone|C12000	415.2466246	-1	[M+Na-2H]-	YJSXTLYNFBFHAT-HJOMEYPASA-N	C23H38O5	CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)C)O)CC)C)/C)C	Macrolides and analogues	207.8294303
Tylactone|C12000	439.2701246	-1	[M+HCOO]-	YJSXTLYNFBFHAT-HJOMEYPASA-N	C23H38O5	CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)C)O)CC)C)/C)C	Macrolides and analogues	210.0083022
5-O-beta-D-Mycaminosyltylactone|C12001	566.3698181	-1	[M-H]-	BMKVJAXXBOWJEE-BPFVPZITSA-N	C31H53NO8	CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C)O)CC)C)/C)C	Aminoglycosides	233.3014523
5-O-beta-D-Mycaminosyltylactone|C12001	588.3518181	-1	[M+Na-2H]-	BMKVJAXXBOWJEE-BPFVPZITSA-N	C31H53NO8	CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C)O)CC)C)/C)C	Aminoglycosides	237.2198072
5-O-beta-D-Mycaminosyltylactone|C12001	612.3753181	-1	[M+HCOO]-	BMKVJAXXBOWJEE-BPFVPZITSA-N	C31H53NO8	CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C)O)CC)C)/C)C	Aminoglycosides	241.6572569
5-O-beta-D-Mycaminosyltylonolide|C12002	596.3439972	-1	[M-H]-	WGUJDBLMJBJUQU-VKRLOHBMSA-N	C31H51NO10	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO	Aminoglycosides	239.2304822
5-O-beta-D-Mycaminosyltylonolide|C12002	618.3259972	-1	[M+Na-2H]-	WGUJDBLMJBJUQU-VKRLOHBMSA-N	C31H51NO10	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO	Aminoglycosides	243.2268407
5-O-beta-D-Mycaminosyltylonolide|C12002	642.3494972	-1	[M+HCOO]-	WGUJDBLMJBJUQU-VKRLOHBMSA-N	C31H51NO10	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO	Aminoglycosides	247.7453647
Demethyllactenocin|C12003	742.4019061	-1	[M-H]-	QZCOVMJUGCBXHV-AVCFMDPFSA-N	C37H61NO14	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O	Aminoglycosides	260.6835617
Demethyllactenocin|C12003	764.3839061	-1	[M+Na-2H]-	QZCOVMJUGCBXHV-AVCFMDPFSA-N	C37H61NO14	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O	Aminoglycosides	266.2891745
Demethyllactenocin|C12003	788.4074061	-1	[M+HCOO]-	QZCOVMJUGCBXHV-AVCFMDPFSA-N	C37H61NO14	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O	Aminoglycosides	272.5215061
Liposidomycin B|C12006	1008.397626	-1	[M-H]-	LGBOBVYRTQDYBA-ZUGGQKJLSA-N	C42H67N5O21S	CC(C)CCCCCCCCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)O)OS(=O)(=O)O)C)OC(=O)CC(C)CC(=O)O	Dipeptides	301.8954501
Liposidomycin B|C12006	1030.379626	-1	[M+Na-2H]-	LGBOBVYRTQDYBA-ZUGGQKJLSA-N	C42H67N5O21S	CC(C)CCCCCCCCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)O)OS(=O)(=O)O)C)OC(=O)CC(C)CC(=O)O	Dipeptides	308.0003155
Liposidomycin B|C12006	1054.403126	-1	[M+HCOO]-	LGBOBVYRTQDYBA-ZUGGQKJLSA-N	C42H67N5O21S	CC(C)CCCCCCCCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)O)OS(=O)(=O)O)C)OC(=O)CC(C)CC(=O)O	Dipeptides	314.6748239
Mureidomycin A|C12007	839.3039404	-1	[M-H]-	LLINEOOFHRQODR-QQCWUGGYSA-N	C38H48N8O12S	CC(C(C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N	Dipeptides	243.6098878
Mureidomycin A|C12007	861.2859404	-1	[M+Na-2H]-	LLINEOOFHRQODR-QQCWUGGYSA-N	C38H48N8O12S	CC(C(C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N	Dipeptides	248.1707452
Mureidomycin A|C12007	885.3094404	-1	[M+HCOO]-	LLINEOOFHRQODR-QQCWUGGYSA-N	C38H48N8O12S	CC(C(C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N	Dipeptides	253.2260306
Telithromycin|C12009	810.4658438	-1	[M-H]-	LJVAJPDWBABPEJ-UJTBCPHMSA-N	C43H65N5O10	CC[C@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	Aminoglycosides	250.6000147
Telithromycin|C12009	832.4478438	-1	[M+Na-2H]-	LJVAJPDWBABPEJ-UJTBCPHMSA-N	C43H65N5O10	CC[C@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	Aminoglycosides	256.7664888
Telithromycin|C12009	856.4713438	-1	[M+HCOO]-	LJVAJPDWBABPEJ-UJTBCPHMSA-N	C43H65N5O10	CC[C@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	Aminoglycosides	263.5715416
DMG-MINO|C12011	556.2412634	-1	[M-H]-	HZACOPMRVHUEFI-ISIOAQNYSA-N	C27H35N5O8	CN(C)CC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	NA	230.1340498
DMG-MINO|C12011	578.2232634	-1	[M+Na-2H]-	HZACOPMRVHUEFI-ISIOAQNYSA-N	C27H35N5O8	CN(C)CC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	NA	232.3637738
DMG-MINO|C12011	602.2467634	-1	[M+HCOO]-	HZACOPMRVHUEFI-ISIOAQNYSA-N	C27H35N5O8	CN(C)CC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	NA	234.9543139
Tigecycline|C12012	584.2725635	-1	[M-H]-	SOVUOXKZCCAWOJ-HJYUBDRYSA-N	C29H39N5O8	CC(C)(C)NCC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	Tetracyclines	234.3117019
Tigecycline|C12012	606.2545635	-1	[M+Na-2H]-	SOVUOXKZCCAWOJ-HJYUBDRYSA-N	C29H39N5O8	CC(C)(C)NCC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	Tetracyclines	237.0920185
Tigecycline|C12012	630.2780635	-1	[M+HCOO]-	SOVUOXKZCCAWOJ-HJYUBDRYSA-N	C29H39N5O8	CC(C)(C)NCC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	Tetracyclines	240.2792443
MK826|C12017	492.0904423	-1	[M-H]-	WQQHQJCEAFGLEA-UHFFFAOYSA-N	C21H23N3O7S2	CC1C2C(C(=O)N2C(=C1SC3NC(CS3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O	Acylaminobenzoic acid and derivatives	201.5356279
MK826|C12017	514.0724423	-1	[M+Na-2H]-	WQQHQJCEAFGLEA-UHFFFAOYSA-N	C21H23N3O7S2	CC1C2C(C(=O)N2C(=C1SC3NC(CS3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O	Acylaminobenzoic acid and derivatives	202.418009
MK826|C12017	538.0959423	-1	[M+HCOO]-	WQQHQJCEAFGLEA-UHFFFAOYSA-N	C21H23N3O7S2	CC1C2C(C(=O)N2C(=C1SC3NC(CS3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O	Acylaminobenzoic acid and derivatives	203.5333616
SM-17466|C12018	460.0880369	-1	[M-H]-	RRTBMNWYYYTAEH-XEQNPHJVSA-O	C20H21N4O5S2	C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3=NC(=CS3)C4=CC=[N+](C=C4)CC(=O)N)C(=O)O)[C@@H](C)O	Carbapenems	198.4150793
SM-17466|C12018	482.0700369	-1	[M+Na-2H]-	RRTBMNWYYYTAEH-XEQNPHJVSA-O	C20H21N4O5S2	C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3=NC(=CS3)C4=CC=[N+](C=C4)CC(=O)N)C(=O)O)[C@@H](C)O	Carbapenems	198.9439949
SM-17466|C12018	506.0935369	-1	[M+HCOO]-	RRTBMNWYYYTAEH-XEQNPHJVSA-O	C20H21N4O5S2	C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3=NC(=CS3)C4=CC=[N+](C=C4)CC(=O)N)C(=O)O)[C@@H](C)O	Carbapenems	199.6731177
2-(Biaryl)carbapenems|C12019	348.1241082	-1	[M-H]-	ANDVEUKOOBWYKC-UHFFFAOYSA-N	C21H19NO4	CC(C1C2CC(=C(N2C1=O)C(=O)O)C3=CC=C(C=C3)C4=CC=CC=C4)O	Biphenyls and derivatives	189.6526689
2-(Biaryl)carbapenems|C12019	370.1061082	-1	[M+Na-2H]-	ANDVEUKOOBWYKC-UHFFFAOYSA-N	C21H19NO4	CC(C1C2CC(=C(N2C1=O)C(=O)O)C3=CC=C(C=C3)C4=CC=CC=C4)O	Biphenyls and derivatives	189.6041174
2-(Biaryl)carbapenems|C12019	394.1296082	-1	[M+HCOO]-	ANDVEUKOOBWYKC-UHFFFAOYSA-N	C21H19NO4	CC(C1C2CC(=C(N2C1=O)C(=O)O)C3=CC=C(C=C3)C4=CC=CC=C4)O	Biphenyls and derivatives	189.7048733
Cethromycin|C12020	764.4127456	-1	[M-H]-	PENDGIOBPJLVBT-HMMOOPTJSA-N	C42H59N3O10	CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C	Aminoglycosides	251.2794649
Cethromycin|C12020	786.3947456	-1	[M+Na-2H]-	PENDGIOBPJLVBT-HMMOOPTJSA-N	C42H59N3O10	CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C	Aminoglycosides	256.7165848
Cethromycin|C12020	810.4182456	-1	[M+HCOO]-	PENDGIOBPJLVBT-HMMOOPTJSA-N	C42H59N3O10	CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C	Aminoglycosides	262.7533934
Alanylphosphate|C12021	168.0067091	-1	[M-H]-	HNBPGMZUKDCQEE-UWTATZPHSA-N	C3H8NO5P	C[C@H](C(=O)OP(=O)(O)O)N	Alanine and derivatives	128.4554482
Alanylphosphate|C12021	189.9887091	-1	[M+Na-2H]-	HNBPGMZUKDCQEE-UWTATZPHSA-N	C3H8NO5P	C[C@H](C(=O)OP(=O)(O)O)N	Alanine and derivatives	130.7697576
Alanylphosphate|C12021	214.0122091	-1	[M+HCOO]-	HNBPGMZUKDCQEE-UWTATZPHSA-N	C3H8NO5P	C[C@H](C(=O)OP(=O)(O)O)N	Alanine and derivatives	133.3536892
Phosphophosphinate|C12022	274.0250752	-1	[M-H]-	BAIYWTZQRMCJBV-FMMPLYQGSA-N	C6H15NO7P2	C[C@@H](CP(=O)([C@@H](C)N)OP(=O)(O)O)C(=O)O	Organic phosphoric acids and derivatives	150.8654085
Phosphophosphinate|C12022	296.0070752	-1	[M+Na-2H]-	BAIYWTZQRMCJBV-FMMPLYQGSA-N	C6H15NO7P2	C[C@@H](CP(=O)([C@@H](C)N)OP(=O)(O)O)C(=O)O	Organic phosphoric acids and derivatives	151.8851842
Phosphophosphinate|C12022	320.0305752	-1	[M+HCOO]-	BAIYWTZQRMCJBV-FMMPLYQGSA-N	C6H15NO7P2	C[C@@H](CP(=O)([C@@H](C)N)OP(=O)(O)O)C(=O)O	Organic phosphoric acids and derivatives	153.089824
Undecylprodigiosin|C12023	392.270713	-1	[M-H]-	ISFCPXILUVJVOC-PSNBQBPLSA-N	C25H35N3O	CCCCCCCCCCCC1=CC=C(N1)/C=C/2\C(=C/C(=C/3\C=CC=N3)/N2)OC	Dipyrrins	211.6648717
Undecylprodigiosin|C12023	414.252713	-1	[M+Na-2H]-	ISFCPXILUVJVOC-PSNBQBPLSA-N	C25H35N3O	CCCCCCCCCCCC1=CC=C(N1)/C=C/2\C(=C/C(=C/3\C=CC=N3)/N2)OC	Dipyrrins	213.9003434
Undecylprodigiosin|C12023	438.276213	-1	[M+HCOO]-	ISFCPXILUVJVOC-PSNBQBPLSA-N	C25H35N3O	CCCCCCCCCCCC1=CC=C(N1)/C=C/2\C(=C/C(=C/3\C=CC=N3)/N2)OC	Dipyrrins	216.5193219
2,6-Diamino-7-hydroxy-azelaic acid|C12025	233.1142718	-1	[M-H]-	XMYUTJGBCFJNFF-UHFFFAOYSA-N	C9H18N2O5	C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N	Gamma amino acids and derivatives	149.7628182
2,6-Diamino-7-hydroxy-azelaic acid|C12025	255.0962718	-1	[M+Na-2H]-	XMYUTJGBCFJNFF-UHFFFAOYSA-N	C9H18N2O5	C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N	Gamma amino acids and derivatives	150.3296873
2,6-Diamino-7-hydroxy-azelaic acid|C12025	279.1197718	-1	[M+HCOO]-	XMYUTJGBCFJNFF-UHFFFAOYSA-N	C9H18N2O5	C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N	Gamma amino acids and derivatives	151.0566699
3,5-Dihydroxy-phenylglycine|C12026	182.0458578	-1	[M-H]-	HOOWCUZPEFNHDT-ZETCQYMHSA-N	C8H9NO4	C1=C(C=C(C=C1O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	134.7091981
3,5-Dihydroxy-phenylglycine|C12026	204.0278578	-1	[M+Na-2H]-	HOOWCUZPEFNHDT-ZETCQYMHSA-N	C8H9NO4	C1=C(C=C(C=C1O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	135.5183723
3,5-Dihydroxy-phenylglycine|C12026	228.0513578	-1	[M+HCOO]-	HOOWCUZPEFNHDT-ZETCQYMHSA-N	C8H9NO4	C1=C(C=C(C=C1O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	136.4806596
2-Amino-9,10-epoxy-8-oxodecanoic acid|C12027	214.1084582	-1	[M-H]-	PFDHVDFPTKSEKN-JAVCKPHESA-N	C10H17NO4	C1C(O1)C(=O)CCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	149.5062112
2-Amino-9,10-epoxy-8-oxodecanoic acid|C12027	236.0904582	-1	[M+Na-2H]-	PFDHVDFPTKSEKN-JAVCKPHESA-N	C10H17NO4	C1C(O1)C(=O)CCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	149.988861
2-Amino-9,10-epoxy-8-oxodecanoic acid|C12027	260.1139582	-1	[M+HCOO]-	PFDHVDFPTKSEKN-JAVCKPHESA-N	C10H17NO4	C1C(O1)C(=O)CCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	150.6238075
(E)-2-Butenyl-4-methyl-threonine|C12029	186.1135435	-1	[M-H]-	RPALEGQGCGCFCX-FIWMUJSFSA-N	C9H17NO3	C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	143.4619846
(E)-2-Butenyl-4-methyl-threonine|C12029	208.0955435	-1	[M+Na-2H]-	RPALEGQGCGCFCX-FIWMUJSFSA-N	C9H17NO3	C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	144.9335327
(E)-2-Butenyl-4-methyl-threonine|C12029	232.1190435	-1	[M+HCOO]-	RPALEGQGCGCFCX-FIWMUJSFSA-N	C9H17NO3	C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	146.6325921
Clorobiocin|C12032	695.201288	-1	[M-H]-	FJAQNRBDVKIIKK-LFLQOBSNSA-N	C35H37ClN2O11	CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O	Coumarin glycosides	242.328148
Clorobiocin|C12032	717.183288	-1	[M+Na-2H]-	FJAQNRBDVKIIKK-LFLQOBSNSA-N	C35H37ClN2O11	CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O	Coumarin glycosides	244.8717177
Clorobiocin|C12032	741.206788	-1	[M+HCOO]-	FJAQNRBDVKIIKK-LFLQOBSNSA-N	C35H37ClN2O11	CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O	Coumarin glycosides	247.7905142
4-Aminophenylalanine|C12033	179.0825777	-1	[M-H]-	CMUHFUGDYMFHEI-QMMMGPOBSA-N	C9H12N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N	Phenylalanine and derivatives	139.4421808
4-Aminophenylalanine|C12033	201.0645777	-1	[M+Na-2H]-	CMUHFUGDYMFHEI-QMMMGPOBSA-N	C9H12N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N	Phenylalanine and derivatives	140.3329541
4-Aminophenylalanine|C12033	225.0880777	-1	[M+HCOO]-	CMUHFUGDYMFHEI-QMMMGPOBSA-N	C9H12N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N	Phenylalanine and derivatives	141.3919805
Pyochelin|C12037	323.0529345	-1	[M-H]-	VRTHPBIMOLQLGL-MXZFKARLSA-N	C14H16N2O3S2	CN1[C@@H](CSC1[C@H]2CS/C(=C/3\C=CC=CC3=O)/N2)C(=O)O	L-alpha-amino acids	170.6618213
Pyochelin|C12037	345.0349345	-1	[M+Na-2H]-	VRTHPBIMOLQLGL-MXZFKARLSA-N	C14H16N2O3S2	CN1[C@@H](CSC1[C@H]2CS/C(=C/3\C=CC=CC3=O)/N2)C(=O)O	L-alpha-amino acids	170.5096347
Pyochelin|C12037	369.0584345	-1	[M+HCOO]-	VRTHPBIMOLQLGL-MXZFKARLSA-N	C14H16N2O3S2	CN1[C@@H](CSC1[C@H]2CS/C(=C/3\C=CC=CC3=O)/N2)C(=O)O	L-alpha-amino acids	170.465666
Yersiniabactin|C12038	480.1090696	-1	[M-H]-	CARQCAHMXWHUIE-NRMQOZBLSA-N	C21H27N3O4S3	C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CS/C(=C/4\C=CC=CC4=O)/N3)O)C(=O)O	Alpha amino acids and derivatives	193.2594524
Yersiniabactin|C12038	502.0910696	-1	[M+Na-2H]-	CARQCAHMXWHUIE-NRMQOZBLSA-N	C21H27N3O4S3	C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CS/C(=C/4\C=CC=CC4=O)/N3)O)C(=O)O	Alpha amino acids and derivatives	194.0829293
Yersiniabactin|C12038	526.1145696	-1	[M+HCOO]-	CARQCAHMXWHUIE-NRMQOZBLSA-N	C21H27N3O4S3	C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CS/C(=C/4\C=CC=CC4=O)/N3)O)C(=O)O	Alpha amino acids and derivatives	195.1287918
Epothilone D|C12039	490.2632447	-1	[M-H]-	XOZIUKBZLSUILX-GIQCAXHBSA-N	C27H41NO5S	C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C	Epothilones and analogues	226.4322664
Epothilone D|C12039	512.2452447	-1	[M+Na-2H]-	XOZIUKBZLSUILX-GIQCAXHBSA-N	C27H41NO5S	C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C	Epothilones and analogues	229.201438
Epothilone D|C12039	536.2687447	-1	[M+HCOO]-	XOZIUKBZLSUILX-GIQCAXHBSA-N	C27H41NO5S	C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C	Epothilones and analogues	232.3951498
Telomestatin|C12040	581.0633159	-1	[M-H]-	YVSQVYZBDXIXCC-UHFFFAOYSA-N	C26H14N8O7S	CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1	Imidothiolactones	197.247947
Telomestatin|C12040	603.0453159	-1	[M+Na-2H]-	YVSQVYZBDXIXCC-UHFFFAOYSA-N	C26H14N8O7S	CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1	Imidothiolactones	196.6102393
Telomestatin|C12040	627.0688159	-1	[M+HCOO]-	YVSQVYZBDXIXCC-UHFFFAOYSA-N	C26H14N8O7S	CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1	Imidothiolactones	196.0717388
Surfactin|C12043	1034.675837	-1	[M-H]-	NJGWOFRZMQRKHT-WGVNQGGSSA-N	C53H93N7O13	CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O	Cyclic depsipeptides	277.2441981
Surfactin|C12043	1056.657837	-1	[M+Na-2H]-	NJGWOFRZMQRKHT-WGVNQGGSSA-N	C53H93N7O13	CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O	Cyclic depsipeptides	284.3771632
Surfactin|C12043	1080.681337	-1	[M+HCOO]-	NJGWOFRZMQRKHT-WGVNQGGSSA-N	C53H93N7O13	CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O	Cyclic depsipeptides	292.1318999
Rifamycin|C12044	696.3025263	-1	[M-H]-	HJYYPODYNSCCOU-ODRIEIDWSA-N	C37H47NO12	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C	Macrolactams	257.4188417
Rifamycin|C12044	718.2845263	-1	[M+Na-2H]-	HJYYPODYNSCCOU-ODRIEIDWSA-N	C37H47NO12	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C	Macrolactams	261.7107191
Rifamycin|C12044	742.3080263	-1	[M+HCOO]-	HJYYPODYNSCCOU-ODRIEIDWSA-N	C37H47NO12	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C	Macrolactams	266.5270257
Ansamitocin P-3|C12045	633.258409	-1	[M-H]-	OPQNCARIZFLNLF-JBHFWYGFSA-N	C32H43ClN2O9	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)\C)OC)(NC(=O)O2)O	Macrolactams	255.8850071
Ansamitocin P-3|C12045	655.240409	-1	[M+Na-2H]-	OPQNCARIZFLNLF-JBHFWYGFSA-N	C32H43ClN2O9	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)\C)OC)(NC(=O)O2)O	Macrolactams	259.6648542
Ansamitocin P-3|C12045	679.263909	-1	[M+HCOO]-	OPQNCARIZFLNLF-JBHFWYGFSA-N	C32H43ClN2O9	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)\C)OC)(NC(=O)O2)O	Macrolactams	263.9422183
Nanchangmycin|C12047	888.5216271	-1	[M-H]-	UFQXFJJSBICVNO-BMSLWYEYSA-N	C47H78NaO14	C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@]3(O2)[C@@H]([C@H](C[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)/C=C(\C)/C(=O)[C@H](C)C[C@H](C)C(=O)O)C)O)C)O[C@@H]6CC[C@@H]([C@@H](O6)C)OC)C)C)(CO)O)C.[Na]	NA	265.8838209
Nanchangmycin|C12047	910.5036271	-1	[M+Na-2H]-	UFQXFJJSBICVNO-BMSLWYEYSA-N	C47H78NaO14	C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@]3(O2)[C@@H]([C@H](C[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)/C=C(\C)/C(=O)[C@H](C)C[C@H](C)C(=O)O)C)O)C)O[C@@H]6CC[C@@H]([C@@H](O6)C)OC)C)C)(CO)O)C.[Na]	NA	273.6687125
Nanchangmycin|C12047	934.5271271	-1	[M+HCOO]-	UFQXFJJSBICVNO-BMSLWYEYSA-N	C47H78NaO14	C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@]3(O2)[C@@H]([C@H](C[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)/C=C(\C)/C(=O)[C@H](C)C[C@H](C)C(=O)O)C)O)C)O[C@@H]6CC[C@@H]([C@@H](O6)C)OC)C)C)(CO)O)C.[Na]	NA	282.1945676
Griseorhodin A|C12048	507.0568761	-1	[M-H]-	MRNNMFMPNANLHB-UHFFFAOYSA-N	C25H16O12	CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(C5C3O5)C(C6=C(C7=C(C(=C6O4)O)C(=O)C(=CC7=O)OC)O)O	Pyranochromenes	218.8376754
Griseorhodin A|C12048	529.0388761	-1	[M+Na-2H]-	MRNNMFMPNANLHB-UHFFFAOYSA-N	C25H16O12	CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(C5C3O5)C(C6=C(C7=C(C(=C6O4)O)C(=O)C(=CC7=O)OC)O)O	Pyranochromenes	219.6283319
Griseorhodin A|C12048	553.0623761	-1	[M+HCOO]-	MRNNMFMPNANLHB-UHFFFAOYSA-N	C25H16O12	CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(C5C3O5)C(C6=C(C7=C(C(=C6O4)O)C(=O)C(=CC7=O)OC)O)O	Pyranochromenes	220.6582187
Neocarzinostatin chromophore|C12049	658.1929758	-1	[M-H]-	QZGIWPZCWHMVQL-UIYAJPBUSA-N	C35H33NO12	C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\2[C@@H](C=C3/C2=C\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C(C=C(C=C76)OC)C)O)NC)O)O	Aminoglycosides	233.9805364
Neocarzinostatin chromophore|C12049	680.1749758	-1	[M+Na-2H]-	QZGIWPZCWHMVQL-UIYAJPBUSA-N	C35H33NO12	C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\2[C@@H](C=C3/C2=C\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C(C=C(C=C76)OC)C)O)NC)O)O	Aminoglycosides	236.2947625
Neocarzinostatin chromophore|C12049	704.1984758	-1	[M+HCOO]-	QZGIWPZCWHMVQL-UIYAJPBUSA-N	C35H33NO12	C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\2[C@@H](C=C3/C2=C\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C(C=C(C=C76)OC)C)O)NC)O)O	Aminoglycosides	238.9615094
Micrococcin|C12051	1142.202747	-1	[M-H]-	MQGFYNRGFWXAKA-GXSYYHJRSA-N	C48H49N13O9S6	C/C=C\1/C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C	Macrolactams	194.952597
Micrococcin|C12051	1164.184747	-1	[M+Na-2H]-	MQGFYNRGFWXAKA-GXSYYHJRSA-N	C48H49N13O9S6	C/C=C\1/C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C	Macrolactams	199.20859
Micrococcin|C12051	1188.208247	-1	[M+HCOO]-	MQGFYNRGFWXAKA-GXSYYHJRSA-N	C48H49N13O9S6	C/C=C\1/C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C	Macrolactams	203.82819
Thiocillin|C12052	1140.223482	-1	[M-H]-	IXZWXEVFYZMXCG-ZRBNMRFGSA-N	C49H51N13O8S6	C/C=C\1/C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C)C(C)C	Macrolactams	197.2445222
Thiocillin|C12052	1162.205482	-1	[M+Na-2H]-	IXZWXEVFYZMXCG-ZRBNMRFGSA-N	C49H51N13O8S6	C/C=C\1/C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C)C(C)C	Macrolactams	201.5524189
Thiocillin|C12052	1186.228982	-1	[M+HCOO]-	IXZWXEVFYZMXCG-ZRBNMRFGSA-N	C49H51N13O8S6	C/C=C\1/C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C)C(C)C	Macrolactams	206.2312936
Actinonin|C12056	384.2503715	-1	[M-H]-	XJLATMLVMSFZBN-VYDXJSESSA-N	C19H35N3O5	CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO	N-acyl-alpha amino acids and derivatives	196.0597029
Actinonin|C12056	406.2323715	-1	[M+Na-2H]-	XJLATMLVMSFZBN-VYDXJSESSA-N	C19H35N3O5	CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO	N-acyl-alpha amino acids and derivatives	196.9168122
Actinonin|C12056	430.2558715	-1	[M+HCOO]-	XJLATMLVMSFZBN-VYDXJSESSA-N	C19H35N3O5	CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO	N-acyl-alpha amino acids and derivatives	198.0031947
Cyclothialidine|C12057	640.1929928	-1	[M-H]-	HMHQWJDFNVJCHA-ZPGBQQFCSA-N	C26H35N5O12S	CC1=C(C=C(C2=C1C(=O)OC[C@@H](C(=O)N[C@@H](CSC2)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]3[C@@H](CCN3C(=O)C(CO)N)O)O)O	Oligopeptides	225.9049686
Cyclothialidine|C12057	662.1749928	-1	[M+Na-2H]-	HMHQWJDFNVJCHA-ZPGBQQFCSA-N	C26H35N5O12S	CC1=C(C=C(C2=C1C(=O)OC[C@@H](C(=O)N[C@@H](CSC2)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]3[C@@H](CCN3C(=O)C(CO)N)O)O)O	Oligopeptides	227.9856202
Cyclothialidine|C12057	686.1984928	-1	[M+HCOO]-	HMHQWJDFNVJCHA-ZPGBQQFCSA-N	C26H35N5O12S	CC1=C(C=C(C2=C1C(=O)OC[C@@H](C(=O)N[C@@H](CSC2)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]3[C@@H](CCN3C(=O)C(CO)N)O)O)O	Oligopeptides	230.397637
Cerulenin|C12058	222.1135435	-1	[M-H]-	GVEZIHKRYBHEFX-NQQPLRFYSA-N	C12H17NO3	C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N	Oxirane carboxylic acids and derivatives	155.3558716
Cerulenin|C12058	244.0955435	-1	[M+Na-2H]-	GVEZIHKRYBHEFX-NQQPLRFYSA-N	C12H17NO3	C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N	Oxirane carboxylic acids and derivatives	155.9758884
Cerulenin|C12058	268.1190435	-1	[M+HCOO]-	GVEZIHKRYBHEFX-NQQPLRFYSA-N	C12H17NO3	C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N	Oxirane carboxylic acids and derivatives	156.7721187
Triclosan|C12059	286.9438626	-1	[M-H]-	XEFQLINVKFYRCS-UHFFFAOYSA-N	C12H7Cl3O2	C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	145.0056283
Triclosan|C12059	308.9258626	-1	[M+Na-2H]-	XEFQLINVKFYRCS-UHFFFAOYSA-N	C12H7Cl3O2	C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	144.2872262
Triclosan|C12059	332.9493626	-1	[M+HCOO]-	XEFQLINVKFYRCS-UHFFFAOYSA-N	C12H7Cl3O2	C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	143.6044432
Naphthyl dipeptide|C12062	417.2295764	-1	[M-H]-	WTQHFOVGYYYXQG-GOTSBHOMSA-N	C25H30N4O2	CN([C@@H](CCCN)C(=O)NC1=CC2=CC=CC=C2C=C1)C(=O)[C@H](CC3=CC=CC=C3)N	Dipeptides	197.2714063
Naphthyl dipeptide|C12062	439.2115764	-1	[M+Na-2H]-	WTQHFOVGYYYXQG-GOTSBHOMSA-N	C25H30N4O2	CN([C@@H](CCCN)C(=O)NC1=CC2=CC=CC=C2C=C1)C(=O)[C@H](CC3=CC=CC=C3)N	Dipeptides	198.1293802
Naphthyl dipeptide|C12062	463.2350764	-1	[M+HCOO]-	WTQHFOVGYYYXQG-GOTSBHOMSA-N	C25H30N4O2	CN([C@@H](CCCN)C(=O)NC1=CC2=CC=CC=C2C=C1)C(=O)[C@H](CC3=CC=CC=C3)N	Dipeptides	199.2184282
Resorcinol monoacetate|C12064	151.0400442	-1	[M-H]-	ZZPKZRHERLGEKA-UHFFFAOYSA-N	C8H8O3	CC(=O)OC1=CC=CC(=C1)O	Phenol esters	129.0773818
Resorcinol monoacetate|C12064	173.0220442	-1	[M+Na-2H]-	ZZPKZRHERLGEKA-UHFFFAOYSA-N	C8H8O3	CC(=O)OC1=CC=CC(=C1)O	Phenol esters	130.4439756
Resorcinol monoacetate|C12064	197.0455442	-1	[M+HCOO]-	ZZPKZRHERLGEKA-UHFFFAOYSA-N	C8H8O3	CC(=O)OC1=CC=CC(=C1)O	Phenol esters	132.0018865
Tiamulin|C12065	492.3152804	-1	[M-H]-	UURAUHCOJAIIRQ-QGLSALSOSA-N	C28H47NO4S	CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C	Pleuromutilin and derivatives	206.11947
Tiamulin|C12065	514.2972804	-1	[M+Na-2H]-	UURAUHCOJAIIRQ-QGLSALSOSA-N	C28H47NO4S	CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C	Pleuromutilin and derivatives	208.3924154
Tiamulin|C12065	538.3207804	-1	[M+HCOO]-	UURAUHCOJAIIRQ-QGLSALSOSA-N	C28H47NO4S	CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C	Pleuromutilin and derivatives	211.0299122
Valnemulin|C12066	563.3523942	-1	[M-H]-	LLYYNOVSVPBRGV-NFQTWZMKSA-N	C31H52N2O5S	C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)(C)C=C)O	Pleuromutilin and derivatives	215.2167637
Valnemulin|C12066	585.3343942	-1	[M+Na-2H]-	LLYYNOVSVPBRGV-NFQTWZMKSA-N	C31H52N2O5S	C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)(C)C=C)O	Pleuromutilin and derivatives	218.4772425
Valnemulin|C12066	609.3578942	-1	[M+HCOO]-	LLYYNOVSVPBRGV-NFQTWZMKSA-N	C31H52N2O5S	C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)(C)C=C)O	Pleuromutilin and derivatives	222.184531
2-Deoxy-2-dimethylamino-alpha-D-Glucose|C12067	206.1033728	-1	[M-H]-	UNIOAPGQAGSMOR-PVFLNQBWSA-N	C8H17NO5	CN(C)[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O	Hexoses	144.8719066
2-Deoxy-2-dimethylamino-alpha-D-Glucose|C12067	228.0853728	-1	[M+Na-2H]-	UNIOAPGQAGSMOR-PVFLNQBWSA-N	C8H17NO5	CN(C)[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O	Hexoses	145.7474926
2-Deoxy-2-dimethylamino-alpha-D-Glucose|C12067	252.1088728	-1	[M+HCOO]-	UNIOAPGQAGSMOR-PVFLNQBWSA-N	C8H17NO5	CN(C)[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O	Hexoses	146.7947316
3-Hydroxypropenoate|C12069	87.00874402	-1	[M-H]-	ZJKIBABOSPFBNO-OWOJBTEDSA-N	C3H4O3	C(=C/O)\C(=O)O	Acrylic acids and derivatives	122.9928905
3-Hydroxypropenoate|C12069	108.990744	-1	[M+Na-2H]-	ZJKIBABOSPFBNO-OWOJBTEDSA-N	C3H4O3	C(=C/O)\C(=O)O	Acrylic acids and derivatives	127.5759156
3-Hydroxypropenoate|C12069	133.014244	-1	[M+HCOO]-	ZJKIBABOSPFBNO-OWOJBTEDSA-N	C3H4O3	C(=C/O)\C(=O)O	Acrylic acids and derivatives	132.6135717
Pulvomycin|C12070	837.4430427	-1	[M-H]-	FXSFWUNCIOIMAC-YHQXOMPPSA-N	C47H66O13	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(C)C(/C=C/C=C/C=C/C(=O)C(C)C(C(C)C2C/C=C/C=C/C=C/C(C(=O)/C(=C/C=C/C(=C/C(/C(=C\CC(=O)O2)/C)O)/C)/C)O)O)O)OC)O)OC	Fatty acyl glycosides of mono- and disaccharides	297.378446
Pulvomycin|C12070	859.4250427	-1	[M+Na-2H]-	FXSFWUNCIOIMAC-YHQXOMPPSA-N	C47H66O13	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(C)C(/C=C/C=C/C=C/C(=O)C(C)C(C(C)C2C/C=C/C=C/C=C/C(C(=O)/C(=C/C=C/C(=C/C(/C(=C\CC(=O)O2)/C)O)/C)/C)O)O)O)OC)O)OC	Fatty acyl glycosides of mono- and disaccharides	305.0260415
Pulvomycin|C12070	883.4485427	-1	[M+HCOO]-	FXSFWUNCIOIMAC-YHQXOMPPSA-N	C47H66O13	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(C)C(/C=C/C=C/C=C/C(=O)C(C)C(C(C)C2C/C=C/C=C/C=C/C(C(=O)/C(=C/C=C/C(=C/C(/C(=C\CC(=O)O2)/C)O)/C)/C)O)O)O)OC)O)OC	Fatty acyl glycosides of mono- and disaccharides	313.4206641
Gardneral|C12072	321.1608281	-1	[M-H]-	FYFYFFSSNSDDOY-DINRHSDHSA-N	C20H22N2O2	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=C4C=CC(=C5)OC)C=O	Macroline alkaloids	187.5494021
Gardneral|C12072	343.1428281	-1	[M+Na-2H]-	FYFYFFSSNSDDOY-DINRHSDHSA-N	C20H22N2O2	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=C4C=CC(=C5)OC)C=O	Macroline alkaloids	187.207437
Gardneral|C12072	367.1663281	-1	[M+HCOO]-	FYFYFFSSNSDDOY-DINRHSDHSA-N	C20H22N2O2	C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=C4C=CC(=C5)OC)C=O	Macroline alkaloids	186.9816532
11-Methoxy-vinorine|C12073	363.1713928	-1	[M-H]-	CJRRQMKNRICNIF-NYDYYXIISA-N	C22H24N2O3	C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=C5C=CC(=C6)OC	Ajmaline-sarpagine alkaloids	195.7937081
11-Methoxy-vinorine|C12073	385.1533928	-1	[M+Na-2H]-	CJRRQMKNRICNIF-NYDYYXIISA-N	C22H24N2O3	C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=C5C=CC(=C6)OC	Ajmaline-sarpagine alkaloids	195.6889912
11-Methoxy-vinorine|C12073	409.1768928	-1	[M+HCOO]-	CJRRQMKNRICNIF-NYDYYXIISA-N	C22H24N2O3	C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=C5C=CC(=C6)OC	Ajmaline-sarpagine alkaloids	195.7271706
Tetraphyllicine|C12075	307.1815636	-1	[M-H]-	VBEQZFNVRMPLSM-DTIPLSSUSA-N	C20H24N2O	C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O	Ajmaline-sarpagine alkaloids	186.6307186
Tetraphyllicine|C12075	329.1635636	-1	[M+Na-2H]-	VBEQZFNVRMPLSM-DTIPLSSUSA-N	C20H24N2O	C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O	Ajmaline-sarpagine alkaloids	186.1889346
Tetraphyllicine|C12075	353.1870636	-1	[M+HCOO]-	VBEQZFNVRMPLSM-DTIPLSSUSA-N	C20H24N2O	C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O	Ajmaline-sarpagine alkaloids	185.84929
Deoxyanisatin|C12076	311.1136031	-1	[M-H]-	LHLMFHLJVCWKPV-RHVHFUDDSA-N	C15H20O7	C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)C3)O)O	Terpene lactones	174.3525891
Deoxyanisatin|C12076	333.0956031	-1	[M+Na-2H]-	LHLMFHLJVCWKPV-RHVHFUDDSA-N	C15H20O7	C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)C3)O)O	Terpene lactones	173.8910516
Deoxyanisatin|C12076	357.1191031	-1	[M+HCOO]-	LHLMFHLJVCWKPV-RHVHFUDDSA-N	C15H20O7	C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)C3)O)O	Terpene lactones	173.5121718
Palustric acid|C12077	301.2172804	-1	[M-H]-	MLBYBBUZURKHAW-MISYRCLQSA-N	C20H30O2	CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C	Diterpenoids	183.3561065
Palustric acid|C12077	323.1992804	-1	[M+Na-2H]-	MLBYBBUZURKHAW-MISYRCLQSA-N	C20H30O2	CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C	Diterpenoids	183.7942467
Palustric acid|C12077	347.2227804	-1	[M+HCOO]-	MLBYBBUZURKHAW-MISYRCLQSA-N	C20H30O2	CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C	Diterpenoids	184.4137793
Dehydroabietic acid|C12078	299.2016304	-1	[M-H]-	NFWKVWVWBFBAOV-MISYRCLQSA-N	C20H28O2	CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C	Diterpenoids	183.1336447
Dehydroabietic acid|C12078	321.1836304	-1	[M+Na-2H]-	NFWKVWVWBFBAOV-MISYRCLQSA-N	C20H28O2	CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C	Diterpenoids	183.3786905
Dehydroabietic acid|C12078	345.2071304	-1	[M+HCOO]-	NFWKVWVWBFBAOV-MISYRCLQSA-N	C20H28O2	CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C	Diterpenoids	183.7859352
Resistomycin|C12080	375.0873884	-1	[M-H]-	ABLACSIRCKEUOB-UHFFFAOYSA-N	C22H16O6	CC1=CC(=C2C3=C4C(=CC(=C13)O)C(C(=O)C5=C(C=C(C(=C45)C2=O)O)O)(C)C)O	Phenanthrols	191.3996127
Resistomycin|C12080	397.0693884	-1	[M+Na-2H]-	ABLACSIRCKEUOB-UHFFFAOYSA-N	C22H16O6	CC1=CC(=C2C3=C4C(=CC(=C13)O)C(C(=O)C5=C(C=C(C(=C45)C2=O)O)O)(C)C)O	Phenanthrols	190.4967279
Resistomycin|C12080	421.0928884	-1	[M+HCOO]-	ABLACSIRCKEUOB-UHFFFAOYSA-N	C22H16O6	CC1=CC(=C2C3=C4C(=CC(=C13)O)C(C(=O)C5=C(C=C(C(=C45)C2=O)O)O)(C)C)O	Phenanthrols	189.6539163
Soyasaponin II|C12081	911.5009516	-1	[M-H]-	IBZLICPLPYSFNZ-IVWMTKFPSA-N	C47H76O17	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O	Triterpene saponins	246.9565995
Soyasaponin II|C12081	933.4829516	-1	[M+Na-2H]-	IBZLICPLPYSFNZ-IVWMTKFPSA-N	C47H76O17	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O	Triterpene saponins	253.1453233
Soyasaponin II|C12081	957.5064516	-1	[M+HCOO]-	IBZLICPLPYSFNZ-IVWMTKFPSA-N	C47H76O17	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O	Triterpene saponins	259.9395534
alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucuronopyranoside|C12082	501.1460851	-1	[M-H]-	NDHWVPLSWYRBNC-HNQAFTETSA-N	C18H30O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)C(=O)O)O)O)CO)O)O)O)O)O	Oligosaccharides	206.635657
alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucuronopyranoside|C12082	523.1280851	-1	[M+Na-2H]-	NDHWVPLSWYRBNC-HNQAFTETSA-N	C18H30O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)C(=O)O)O)O)CO)O)O)O)O)O	Oligosaccharides	206.7691435
alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucuronopyranoside|C12082	547.1515851	-1	[M+HCOO]-	NDHWVPLSWYRBNC-HNQAFTETSA-N	C18H30O16	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)C(=O)O)O)O)CO)O)O)O)O)O	Oligosaccharides	207.0721461
(5Z,7E,9E,14Z,17Z)-Icosapentaenoate|C12083	301.2172804	-1	[M-H]-	XGTCGDUVXWLURC-FZNBEQTOSA-N	C20H30O2	CC/C=C\C/C=C\CCC/C=C/C=C/C=C\CCCC(=O)O	Long-chain fatty acids	180.5576392
(5Z,7E,9E,14Z,17Z)-Icosapentaenoate|C12083	323.1992804	-1	[M+Na-2H]-	XGTCGDUVXWLURC-FZNBEQTOSA-N	C20H30O2	CC/C=C\C/C=C\CCC/C=C/C=C/C=C\CCCC(=O)O	Long-chain fatty acids	182.1138
(5Z,7E,9E,14Z,17Z)-Icosapentaenoate|C12083	347.2227804	-1	[M+HCOO]-	XGTCGDUVXWLURC-FZNBEQTOSA-N	C20H30O2	CC/C=C\C/C=C\CCC/C=C/C=C/C=C\CCCC(=O)O	Long-chain fatty acids	183.9793345
Bis-noryangonin|C12085	229.0506089	-1	[M-H]-	ORVQWHLMVLOZPX-ZZXKWVIFSA-N	C13H10O4	C1=CC(=CC=C1/C=C/C2=CC(=CC(=O)O2)O)O	Styrenes	149.8442795
Bis-noryangonin|C12085	251.0326089	-1	[M+Na-2H]-	ORVQWHLMVLOZPX-ZZXKWVIFSA-N	C13H10O4	C1=CC(=CC=C1/C=C/C2=CC(=CC(=O)O2)O)O	Styrenes	149.5318346
Bis-noryangonin|C12085	275.0561089	-1	[M+HCOO]-	ORVQWHLMVLOZPX-ZZXKWVIFSA-N	C13H10O4	C1=CC(=CC=C1/C=C/C2=CC(=CC(=O)O2)O)O	Styrenes	149.3030426
p-Coumaroyltriacetic acid lactone|C12087	271.0611736	-1	[M-H]-	ZUILKEWVWUKSAO-ZZXKWVIFSA-N	C15H12O5	C1=CC(=CC=C1/C=C/C(=O)CC2=CC(=CC(=O)O2)O)O	Hydroxycinnamic acids and derivatives	161.8895307
p-Coumaroyltriacetic acid lactone|C12087	293.0431736	-1	[M+Na-2H]-	ZUILKEWVWUKSAO-ZZXKWVIFSA-N	C15H12O5	C1=CC(=CC=C1/C=C/C(=O)CC2=CC(=CC(=O)O2)O)O	Hydroxycinnamic acids and derivatives	161.6094909
p-Coumaroyltriacetic acid lactone|C12087	317.0666736	-1	[M+HCOO]-	ZUILKEWVWUKSAO-ZZXKWVIFSA-N	C15H12O5	C1=CC(=CC=C1/C=C/C(=O)CC2=CC(=CC(=O)O2)O)O	Hydroxycinnamic acids and derivatives	161.434605
4-Hydroxycinnamoylmethane|C12088	161.0607796	-1	[M-H]-	OCNIKEFATSKIBE-NSCUHMNNSA-N	C10H10O2	CC(=O)/C=C/C1=CC=C(C=C1)O	Hydroxycinnamic acids and derivatives	134.8362247
4-Hydroxycinnamoylmethane|C12088	183.0427796	-1	[M+Na-2H]-	OCNIKEFATSKIBE-NSCUHMNNSA-N	C10H10O2	CC(=O)/C=C/C1=CC=C(C=C1)O	Hydroxycinnamic acids and derivatives	135.8420206
4-Hydroxycinnamoylmethane|C12088	207.0662796	-1	[M+HCOO]-	OCNIKEFATSKIBE-NSCUHMNNSA-N	C10H10O2	CC(=O)/C=C/C1=CC=C(C=C1)O	Hydroxycinnamic acids and derivatives	137.0237324
NAC-Diketide|C12089	306.0805292	-1	[M-H]-	LZTXIEWMBZRCDP-QPJJXVBHSA-N	C15H17NO4S	CC(=O)NCCSC(=O)CC(=O)/C=C/C1=CC=C(C=C1)O	Hydroxycinnamic acids and derivatives	172.6864653
NAC-Diketide|C12089	328.0625292	-1	[M+Na-2H]-	LZTXIEWMBZRCDP-QPJJXVBHSA-N	C15H17NO4S	CC(=O)NCCSC(=O)CC(=O)/C=C/C1=CC=C(C=C1)O	Hydroxycinnamic acids and derivatives	173.0667377
NAC-Diketide|C12089	352.0860292	-1	[M+HCOO]-	LZTXIEWMBZRCDP-QPJJXVBHSA-N	C15H17NO4S	CC(=O)NCCSC(=O)CC(=O)/C=C/C1=CC=C(C=C1)O	Hydroxycinnamic acids and derivatives	173.6144802
Methylstyrylpyron|C12090	243.066259	-1	[M-H]-	DDJMTYQKHHPPOP-QPJJXVBHSA-N	C14H12O4	CC1=C(C=C(OC1=O)/C=C/C2=CC=C(C=C2)O)O	Styrenes	154.9688769
Methylstyrylpyron|C12090	265.048259	-1	[M+Na-2H]-	DDJMTYQKHHPPOP-QPJJXVBHSA-N	C14H12O4	CC1=C(C=C(OC1=O)/C=C/C2=CC=C(C=C2)O)O	Styrenes	154.6001549
Methylstyrylpyron|C12090	289.071759	-1	[M+HCOO]-	DDJMTYQKHHPPOP-QPJJXVBHSA-N	C14H12O4	CC1=C(C=C(OC1=O)/C=C/C2=CC=C(C=C2)O)O	Styrenes	154.3162622
Cerberoside|C12091	857.4176158	-1	[M-H]-	QWNHCYWCKDKDMK-RCGKHZRRSA-N	C42H66O18	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O	Cardenolide glycosides and derivatives	256.9334662
Cerberoside|C12091	879.3996158	-1	[M+Na-2H]-	QWNHCYWCKDKDMK-RCGKHZRRSA-N	C42H66O18	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O	Cardenolide glycosides and derivatives	262.4000055
Cerberoside|C12091	903.4231158	-1	[M+HCOO]-	QWNHCYWCKDKDMK-RCGKHZRRSA-N	C42H66O18	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O	Cardenolide glycosides and derivatives	268.437177
N-Methylanthraniloyl-CoA|C12092	899.1606732	-1	[M-H]-	DYCZFHXLKCLDQL-SXQYHYLKSA-N	C29H43N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4NC)O	Acyl CoAs	255.3244194
N-Methylanthraniloyl-CoA|C12092	921.1426732	-1	[M+Na-2H]-	DYCZFHXLKCLDQL-SXQYHYLKSA-N	C29H43N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4NC)O	Acyl CoAs	259.7634977
N-Methylanthraniloyl-CoA|C12092	945.1661732	-1	[M+HCOO]-	DYCZFHXLKCLDQL-SXQYHYLKSA-N	C29H43N8O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4NC)O	Acyl CoAs	264.663133
1,3-Dihydroxy-N-methylacridone|C12093	240.0665933	-1	[M-H]-	GDALETGZDYOOGB-UHFFFAOYSA-N	C14H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C(C=C31)O)O	Acridones	155.8234558
1,3-Dihydroxy-N-methylacridone|C12093	262.0485933	-1	[M+Na-2H]-	GDALETGZDYOOGB-UHFFFAOYSA-N	C14H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C(C=C31)O)O	Acridones	155.1827529
1,3-Dihydroxy-N-methylacridone|C12093	286.0720933	-1	[M+HCOO]-	GDALETGZDYOOGB-UHFFFAOYSA-N	C14H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C(C=C31)O)O	Acridones	154.5934002
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside|C12095	594.1378661	-1	[M-H]-	QAOBEOXFSUJDJL-SHPGVJHPSA-O	C30H27O13	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	226.5250981
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside|C12095	616.1198661	-1	[M+Na-2H]-	QAOBEOXFSUJDJL-SHPGVJHPSA-O	C30H27O13	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	228.3109327
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside|C12095	640.1433661	-1	[M+HCOO]-	QAOBEOXFSUJDJL-SHPGVJHPSA-O	C30H27O13	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	230.4177866
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside|C12096	756.1906896	-1	[M-H]-	YPXWWSJGANMFFQ-AQAMAIGXSA-O	C36H37O18	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	247.915964
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside|C12096	778.1726896	-1	[M+Na-2H]-	YPXWWSJGANMFFQ-AQAMAIGXSA-O	C36H37O18	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	251.7199941
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside|C12096	802.1961896	-1	[M+HCOO]-	YPXWWSJGANMFFQ-AQAMAIGXSA-O	C36H37O18	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	255.988433
Ansatrienin A|C12098	635.3337669	-1	[M-H]-	WWUVMHRJRCRFSL-UOZMSBJPSA-N	C36H48N2O8	C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(\[C@@H]1O)/C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3	N-acyl-alpha amino acids and derivatives	246.0472569
Ansatrienin A|C12098	657.3157669	-1	[M+Na-2H]-	WWUVMHRJRCRFSL-UOZMSBJPSA-N	C36H48N2O8	C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(\[C@@H]1O)/C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3	N-acyl-alpha amino acids and derivatives	250.6820165
Ansatrienin A|C12098	681.3392669	-1	[M+HCOO]-	WWUVMHRJRCRFSL-UOZMSBJPSA-N	C36H48N2O8	C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(\[C@@H]1O)/C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3	N-acyl-alpha amino acids and derivatives	255.8874111
Asukamycin|C12099	545.2293017	-1	[M-H]-	SSHVAUUEPNULMP-JHWDTTIQSA-N	C31H34N2O7	C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C[C@]([C@H]3[C@@H](C2=O)O3)(/C=C/C=C/C=C/C(=O)NC4=C(CCC4=O)O)O	Cyclohexenones	216.5956275
Asukamycin|C12099	567.2113017	-1	[M+Na-2H]-	SSHVAUUEPNULMP-JHWDTTIQSA-N	C31H34N2O7	C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C[C@]([C@H]3[C@@H](C2=O)O3)(/C=C/C=C/C=C/C(=O)NC4=C(CCC4=O)O)O	Cyclohexenones	218.97123
Asukamycin|C12099	591.2348017	-1	[M+HCOO]-	SSHVAUUEPNULMP-JHWDTTIQSA-N	C31H34N2O7	C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C[C@]([C@H]3[C@@H](C2=O)O3)(/C=C/C=C/C=C/C(=O)NC4=C(CCC4=O)O)O	Cyclohexenones	221.722067
omega-Cyclohexylundecanoic acid|C12100	267.2329305	-1	[M-H]-	WFTPSUGFEZHCGU-UHFFFAOYSA-N	C17H32O2	C1CCC(CC1)CCCCCCCCCCC(=O)O	Long-chain fatty acids	176.5001343
omega-Cyclohexylundecanoic acid|C12100	289.2149305	-1	[M+Na-2H]-	WFTPSUGFEZHCGU-UHFFFAOYSA-N	C17H32O2	C1CCC(CC1)CCCCCCCCCCC(=O)O	Long-chain fatty acids	177.4483475
omega-Cyclohexylundecanoic acid|C12100	313.2384305	-1	[M+HCOO]-	WFTPSUGFEZHCGU-UHFFFAOYSA-N	C17H32O2	C1CCC(CC1)CCCCCCCCCCC(=O)O	Long-chain fatty acids	178.6325255
1-Cyclohexenecarboxylic acid|C12101	125.0607796	-1	[M-H]-	NMEZJSDUZQOPFE-UHFFFAOYSA-N	C7H10O2	C1CCC(=CC1)C(=O)O	Carboxylic acids	126.4135852
1-Cyclohexenecarboxylic acid|C12101	147.0427796	-1	[M+Na-2H]-	NMEZJSDUZQOPFE-UHFFFAOYSA-N	C7H10O2	C1CCC(=CC1)C(=O)O	Carboxylic acids	128.540475
1-Cyclohexenecarboxylic acid|C12101	171.0662796	-1	[M+HCOO]-	NMEZJSDUZQOPFE-UHFFFAOYSA-N	C7H10O2	C1CCC(=CC1)C(=O)O	Carboxylic acids	130.9236192
Immunomycin|C12102	790.4746772	-1	[M-H]-	ZDQSOHOQTUFQEM-NURRSENYSA-N	C43H69NO12	CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C	Macrolide lactams	258.9159441
Immunomycin|C12102	812.4566772	-1	[M+Na-2H]-	ZDQSOHOQTUFQEM-NURRSENYSA-N	C43H69NO12	CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C	Macrolide lactams	265.6462342
Immunomycin|C12102	836.4801772	-1	[M+HCOO]-	ZDQSOHOQTUFQEM-NURRSENYSA-N	C43H69NO12	CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C	Macrolide lactams	273.0808118
omega-Cycloheptylundecanoic acid|C12103	281.2485806	-1	[M-H]-	OMZUUGOYASJZKP-UHFFFAOYSA-N	C18H34O2	C1CCCC(CC1)CCCCCCCCCCC(=O)O	Long-chain fatty acids	180.2734239
omega-Cycloheptylundecanoic acid|C12103	303.2305806	-1	[M+Na-2H]-	OMZUUGOYASJZKP-UHFFFAOYSA-N	C18H34O2	C1CCCC(CC1)CCCCCCCCCCC(=O)O	Long-chain fatty acids	181.2489151
omega-Cycloheptylundecanoic acid|C12103	327.2540806	-1	[M+HCOO]-	OMZUUGOYASJZKP-UHFFFAOYSA-N	C18H34O2	C1CCCC(CC1)CCCCCCCCCCC(=O)O	Long-chain fatty acids	182.4666647
Cycloheptanecarboxylic acid|C12104	141.0920798	-1	[M-H]-	VZFUCHSFHOYXIS-UHFFFAOYSA-N	C8H14O2	C1CCCC(CC1)C(=O)O	Carboxylic acids	131.5508287
Cycloheptanecarboxylic acid|C12104	163.0740798	-1	[M+Na-2H]-	VZFUCHSFHOYXIS-UHFFFAOYSA-N	C8H14O2	C1CCCC(CC1)C(=O)O	Carboxylic acids	133.3723632
Cycloheptanecarboxylic acid|C12104	187.0975798	-1	[M+HCOO]-	VZFUCHSFHOYXIS-UHFFFAOYSA-N	C8H14O2	C1CCCC(CC1)C(=O)O	Carboxylic acids	135.429696
Thiotropocin|C12105	210.952886	-1	[M-H]-	RWJXTYSZCDAMCD-UHFFFAOYSA-N	C8H4O3S2	C1=CC(=O)C2=C(C(=C1)S)SOC2=O	Tropones	135.1381106
Thiotropocin|C12105	232.934886	-1	[M+Na-2H]-	RWJXTYSZCDAMCD-UHFFFAOYSA-N	C8H4O3S2	C1=CC(=O)C2=C(C(=C1)S)SOC2=O	Tropones	135.4676165
Thiotropocin|C12105	256.958386	-1	[M+HCOO]-	RWJXTYSZCDAMCD-UHFFFAOYSA-N	C8H4O3S2	C1=CC(=O)C2=C(C(=C1)S)SOC2=O	Tropones	135.9054196
AminoDAHP|C12106	286.0333178	-1	[M-H]-	ZGCVXINXGQLNFK-PUFIMZNGSA-N	C7H14NO9P	C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)N)C(=O)C(=O)O	Gamma amino acids and derivatives	154.1463152
AminoDAHP|C12106	308.0153178	-1	[M+Na-2H]-	ZGCVXINXGQLNFK-PUFIMZNGSA-N	C7H14NO9P	C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)N)C(=O)C(=O)O	Gamma amino acids and derivatives	154.5350767
AminoDAHP|C12106	332.0388178	-1	[M+HCOO]-	ZGCVXINXGQLNFK-PUFIMZNGSA-N	C7H14NO9P	C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)N)C(=O)C(=O)O	Gamma amino acids and derivatives	155.0686043
3-Amino-5-hydroxybenzoate|C12107	152.0352931	-1	[M-H]-	QPEJHSFTZVMSJH-UHFFFAOYSA-N	C7H7NO3	C1=C(C=C(C=C1N)O)C(=O)O	Hydroxybenzoic acid derivatives	126.8147823
3-Amino-5-hydroxybenzoate|C12107	174.0172931	-1	[M+Na-2H]-	QPEJHSFTZVMSJH-UHFFFAOYSA-N	C7H7NO3	C1=C(C=C(C=C1N)O)C(=O)O	Hydroxybenzoic acid derivatives	128.1400098
3-Amino-5-hydroxybenzoate|C12107	198.0407931	-1	[M+HCOO]-	QPEJHSFTZVMSJH-UHFFFAOYSA-N	C7H7NO3	C1=C(C=C(C=C1N)O)C(=O)O	Hydroxybenzoic acid derivatives	129.6525746
5-Amino-5-deoxy-3-dehydroshikimate|C12108	170.0458578	-1	[M-H]-	NTKDYXWKDJOXSZ-XINAWCOVSA-N	C7H9NO4	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)N	Gamma amino acids and derivatives	131.4791966
5-Amino-5-deoxy-3-dehydroshikimate|C12108	192.0278578	-1	[M+Na-2H]-	NTKDYXWKDJOXSZ-XINAWCOVSA-N	C7H9NO4	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)N	Gamma amino acids and derivatives	132.495783
5-Amino-5-deoxy-3-dehydroshikimate|C12108	216.0513578	-1	[M+HCOO]-	NTKDYXWKDJOXSZ-XINAWCOVSA-N	C7H9NO4	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)N	Gamma amino acids and derivatives	133.6781879
AminoDHQ|C12109	188.0564225	-1	[M-H]-	WEKGHNWYEFXAQP-SYTVJDICSA-N	C7H11NO5	C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)N	Gamma amino acids and derivatives	134.853879
AminoDHQ|C12109	210.0384225	-1	[M+Na-2H]-	WEKGHNWYEFXAQP-SYTVJDICSA-N	C7H11NO5	C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)N	Gamma amino acids and derivatives	135.6145855
AminoDHQ|C12109	234.0619225	-1	[M+HCOO]-	WEKGHNWYEFXAQP-SYTVJDICSA-N	C7H11NO5	C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)N	Gamma amino acids and derivatives	136.5229715
Gabaculine|C12110	138.0560286	-1	[M-H]-	KFNRJXCQEJIBER-UHFFFAOYSA-N	C7H9NO2	C1C(C=CC=C1C(=O)O)N	Gamma amino acids and derivatives	126.6218183
Gabaculine|C12110	160.0380286	-1	[M+Na-2H]-	KFNRJXCQEJIBER-UHFFFAOYSA-N	C7H9NO2	C1C(C=CC=C1C(=O)O)N	Gamma amino acids and derivatives	128.3413631
Gabaculine|C12110	184.0615286	-1	[M+HCOO]-	KFNRJXCQEJIBER-UHFFFAOYSA-N	C7H9NO2	C1C(C=CC=C1C(=O)O)N	Gamma amino acids and derivatives	130.2824314
Manumycin A|C12111	549.2606019	-1	[M-H]-	TWWQHCKLTXDWBD-MVTGTTCWSA-N	C31H38N2O7	CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O	Cyclohexenones	220.5234238
Manumycin A|C12111	571.2426019	-1	[M+Na-2H]-	TWWQHCKLTXDWBD-MVTGTTCWSA-N	C31H38N2O7	CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O	Cyclohexenones	223.4037316
Manumycin A|C12111	595.2661019	-1	[M+HCOO]-	TWWQHCKLTXDWBD-MVTGTTCWSA-N	C31H38N2O7	CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O	Cyclohexenones	226.7032102
Validamycin A|C12112	496.2035405	-1	[M-H]-	JARYYMUOCXVXNK-CSLFJTBJSA-N	C20H35NO13	C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO	O-glycosyl compounds	208.4988357
Validamycin A|C12112	518.1855405	-1	[M+Na-2H]-	JARYYMUOCXVXNK-CSLFJTBJSA-N	C20H35NO13	C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO	O-glycosyl compounds	208.6713941
Validamycin A|C12112	542.2090405	-1	[M+HCOO]-	JARYYMUOCXVXNK-CSLFJTBJSA-N	C20H35NO13	C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO	O-glycosyl compounds	209.020589
Valiolone|C12113	191.0560882	-1	[M-H]-	JCZFNXYQGNLHDQ-VZFHVOOUSA-N	C7H12O6	C1C(=O)[C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O	Cyclitols and derivatives	134.1574021
Valiolone|C12113	213.0380882	-1	[M+Na-2H]-	JCZFNXYQGNLHDQ-VZFHVOOUSA-N	C7H12O6	C1C(=O)[C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O	Cyclitols and derivatives	134.8509326
Valiolone|C12113	237.0615882	-1	[M+HCOO]-	JCZFNXYQGNLHDQ-VZFHVOOUSA-N	C7H12O6	C1C(=O)[C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O	Cyclitols and derivatives	135.6864302
4-Hydroxy-3-nitrosobenzamide|C12114	165.0305421	-1	[M-H]-	GUWUNALKOAAXJC-UHFFFAOYSA-N	C7H6N2O3	C1=CC(=C(C=C1C(=O)N)N=O)O	Benzamides	129.7321773
4-Hydroxy-3-nitrosobenzamide|C12114	187.0125421	-1	[M+Na-2H]-	GUWUNALKOAAXJC-UHFFFAOYSA-N	C7H6N2O3	C1=CC(=C(C=C1C(=O)N)N=O)O	Benzamides	130.7011369
4-Hydroxy-3-nitrosobenzamide|C12114	211.0360421	-1	[M+HCOO]-	GUWUNALKOAAXJC-UHFFFAOYSA-N	C7H6N2O3	C1=CC(=C(C=C1C(=O)N)N=O)O	Benzamides	131.8290653
3-Amino-4-hydroxybenzoate|C12115	152.0352931	-1	[M-H]-	MRBKRZAPGUCWOS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1C(=O)O)N)O	Hydroxybenzoic acid derivatives	128.1352556
3-Amino-4-hydroxybenzoate|C12115	174.0172931	-1	[M+Na-2H]-	MRBKRZAPGUCWOS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1C(=O)O)N)O	Hydroxybenzoic acid derivatives	129.455542
3-Amino-4-hydroxybenzoate|C12115	198.0407931	-1	[M+HCOO]-	MRBKRZAPGUCWOS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1C(=O)O)N)O	Hydroxybenzoic acid derivatives	130.9640075
Esmeraldic acid|C12116	517.15172	-1	[M-H]-	WTSDJSFJEHPIOD-UHFFFAOYSA-N	C30H22N4O5	CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)O)C(=O)O	Triarylamines	215.422547
Esmeraldic acid|C12116	539.13372	-1	[M+Na-2H]-	WTSDJSFJEHPIOD-UHFFFAOYSA-N	C30H22N4O5	CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)O)C(=O)O	Triarylamines	215.3970435
Esmeraldic acid|C12116	563.15722	-1	[M+HCOO]-	WTSDJSFJEHPIOD-UHFFFAOYSA-N	C30H22N4O5	CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)O)C(=O)O	Triarylamines	215.5347163
Saphenic acid|C12117	267.0774923	-1	[M-H]-	OWDPOEGUZYTAJW-MRVPVSSYSA-N	C15H12N2O3	C[C@H](C1=CC=CC2=NC3=C(C=CC=C3N=C21)C(=O)O)O	Phenazines and derivatives	163.4570562
Saphenic acid|C12117	289.0594923	-1	[M+Na-2H]-	OWDPOEGUZYTAJW-MRVPVSSYSA-N	C15H12N2O3	C[C@H](C1=CC=CC2=NC3=C(C=CC=C3N=C21)C(=O)O)O	Phenazines and derivatives	162.8488088
Saphenic acid|C12117	313.0829923	-1	[M+HCOO]-	OWDPOEGUZYTAJW-MRVPVSSYSA-N	C15H12N2O3	C[C@H](C1=CC=CC2=NC3=C(C=CC=C3N=C21)C(=O)O)O	Phenazines and derivatives	162.2961133
Saphenic acid methyl ester|C12118	281.0931424	-1	[M-H]-	CMJFOBNRYRSQGE-UHFFFAOYSA-N	C16H14N2O3	CC(C1=CC=CC2=NC3=C(C=CC=C3N=C21)C(=O)OC)O	Phenazines and derivatives	168.9287868
Saphenic acid methyl ester|C12118	303.0751424	-1	[M+Na-2H]-	CMJFOBNRYRSQGE-UHFFFAOYSA-N	C16H14N2O3	CC(C1=CC=CC2=NC3=C(C=CC=C3N=C21)C(=O)OC)O	Phenazines and derivatives	168.4034326
Saphenic acid methyl ester|C12118	327.0986424	-1	[M+HCOO]-	CMJFOBNRYRSQGE-UHFFFAOYSA-N	C16H14N2O3	CC(C1=CC=CC2=NC3=C(C=CC=C3N=C21)C(=O)OC)O	Phenazines and derivatives	167.947052
Phenazine-1,6-dicarboxylic acid|C12119	267.0411068	-1	[M-H]-	MJALVONLCNWZHK-UHFFFAOYSA-N	C14H8N2O4	C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)O)C(=O)O	Phenazines and derivatives	159.5471092
Phenazine-1,6-dicarboxylic acid|C12119	289.0231068	-1	[M+Na-2H]-	MJALVONLCNWZHK-UHFFFAOYSA-N	C14H8N2O4	C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)O)C(=O)O	Phenazines and derivatives	158.7152529
Phenazine-1,6-dicarboxylic acid|C12119	313.0466068	-1	[M+HCOO]-	MJALVONLCNWZHK-UHFFFAOYSA-N	C14H8N2O4	C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)O)C(=O)O	Phenazines and derivatives	157.912713
6-Acetophenazine-1-carboxylic acid|C12120	265.0618423	-1	[M-H]-	VRKHKGIAJQUVOY-UHFFFAOYSA-N	C15H10N2O3	CC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O	Phenazines and derivatives	162.3092195
6-Acetophenazine-1-carboxylic acid|C12120	287.0438423	-1	[M+Na-2H]-	VRKHKGIAJQUVOY-UHFFFAOYSA-N	C15H10N2O3	CC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O	Phenazines and derivatives	161.5809749
6-Acetophenazine-1-carboxylic acid|C12120	311.0673423	-1	[M+HCOO]-	VRKHKGIAJQUVOY-UHFFFAOYSA-N	C15H10N2O3	CC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O	Phenazines and derivatives	160.8957032
5-Deoxy-5-aminoshikimic acid|C12121	172.0615079	-1	[M-H]-	GSAKPGCLECHWSP-PBXRRBTRSA-N	C7H11NO4	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)N	Gamma amino acids and derivatives	132.8650658
5-Deoxy-5-aminoshikimic acid|C12121	194.0435079	-1	[M+Na-2H]-	GSAKPGCLECHWSP-PBXRRBTRSA-N	C7H11NO4	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)N	Gamma amino acids and derivatives	133.9433634
5-Deoxy-5-aminoshikimic acid|C12121	218.0670079	-1	[M+HCOO]-	GSAKPGCLECHWSP-PBXRRBTRSA-N	C7H11NO4	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)N	Gamma amino acids and derivatives	135.1947474
Luteoliflavan|C12122	273.0768237	-1	[M-H]-	GWCPBEMISACTHQ-AWEZNQCLSA-N	C15H14O5	C1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O	7-hydroxyflavonoids	165.1596557
Luteoliflavan|C12122	295.0588237	-1	[M+Na-2H]-	GWCPBEMISACTHQ-AWEZNQCLSA-N	C15H14O5	C1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O	7-hydroxyflavonoids	164.7167916
Luteoliflavan|C12122	319.0823237	-1	[M+HCOO]-	GWCPBEMISACTHQ-AWEZNQCLSA-N	C15H14O5	C1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O	7-hydroxyflavonoids	164.359482
7,4'-Dihydroxyflavone|C12123	253.0506089	-1	[M-H]-	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O	Flavones	157.505052
7,4'-Dihydroxyflavone|C12123	275.0326089	-1	[M+Na-2H]-	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O	Flavones	156.7028469
7,4'-Dihydroxyflavone|C12123	299.0561089	-1	[M+HCOO]-	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O	Flavones	155.946703
Apiforol|C12124	273.0768237	-1	[M-H]-	RPKUCYSGAXIESU-ABLWVSNPSA-N	C15H14O5	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O	Flavan-4-ols	165.0155339
Apiforol|C12124	295.0588237	-1	[M+Na-2H]-	RPKUCYSGAXIESU-ABLWVSNPSA-N	C15H14O5	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O	Flavan-4-ols	164.5870682
Apiforol|C12124	319.0823237	-1	[M+HCOO]-	RPKUCYSGAXIESU-ABLWVSNPSA-N	C15H14O5	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O	Flavan-4-ols	164.2454358
Isoformononetin|C12125	267.066259	-1	[M-H]-	LNIQZRIHAMVRJA-UHFFFAOYSA-N	C16H12O4	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O	7-O-methylisoflavones	164.2767717
Isoformononetin|C12125	289.048259	-1	[M+Na-2H]-	LNIQZRIHAMVRJA-UHFFFAOYSA-N	C16H12O4	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O	7-O-methylisoflavones	163.5610383
Isoformononetin|C12125	313.071759	-1	[M+HCOO]-	LNIQZRIHAMVRJA-UHFFFAOYSA-N	C16H12O4	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O	7-O-methylisoflavones	162.9041786
(+)-Gallocatechin|C12127	305.0666529	-1	[M-H]-	XMOCLSLCDHWDHP-SWLSCSKDSA-N	C15H14O7	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O	Epigallocatechins	169.6317111
(+)-Gallocatechin|C12127	327.0486529	-1	[M+Na-2H]-	XMOCLSLCDHWDHP-SWLSCSKDSA-N	C15H14O7	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O	Epigallocatechins	169.2029141
(+)-Gallocatechin|C12127	351.0721529	-1	[M+HCOO]-	XMOCLSLCDHWDHP-SWLSCSKDSA-N	C15H14O7	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O	Epigallocatechins	168.8669332
2'-Hydroxygenistein|C12134	285.0404381	-1	[M-H]-	GSSOWCUOWLMMRJ-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O	Isoflavones	164.0879512
2'-Hydroxygenistein|C12134	307.0224381	-1	[M+Na-2H]-	GSSOWCUOWLMMRJ-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O	Isoflavones	163.3468335
2'-Hydroxygenistein|C12134	331.0459381	-1	[M+HCOO]-	GSSOWCUOWLMMRJ-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O	Isoflavones	162.6628594
2'-Hydroxybiochanin A|C12135	299.0560882	-1	[M-H]-	OZEVXMDBOINMTC-UHFFFAOYSA-N	C16H12O6	COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylisoflavones	169.4141648
2'-Hydroxybiochanin A|C12135	321.0380882	-1	[M+Na-2H]-	OZEVXMDBOINMTC-UHFFFAOYSA-N	C16H12O6	COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylisoflavones	168.7557268
2'-Hydroxybiochanin A|C12135	345.0615882	-1	[M+HCOO]-	OZEVXMDBOINMTC-UHFFFAOYSA-N	C16H12O6	COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylisoflavones	168.1676663
Pelargonidin 3-O-glucoside|C12137	432.106172	-1	[M-H]-	ABVCUBUIXWJYSE-GQUPQBGVSA-O	C21H21O10	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthocyanidin-3-O-glycosides	198.4672348
Pelargonidin 3-O-glucoside|C12137	454.088172	-1	[M+Na-2H]-	ABVCUBUIXWJYSE-GQUPQBGVSA-O	C21H21O10	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthocyanidin-3-O-glycosides	198.7299368
Pelargonidin 3-O-glucoside|C12137	478.111672	-1	[M+HCOO]-	ABVCUBUIXWJYSE-GQUPQBGVSA-O	C21H21O10	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthocyanidin-3-O-glycosides	199.1722678
Delphinidin 3-O-glucoside|C12138	464.0960013	-1	[M-H]-	XENHPQQLDPAYIJ-PEVLUNPASA-O	C21H21O12	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthocyanidin-3-O-glycosides	202.8058631
Delphinidin 3-O-glucoside|C12138	486.0780013	-1	[M+Na-2H]-	XENHPQQLDPAYIJ-PEVLUNPASA-O	C21H21O12	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthocyanidin-3-O-glycosides	203.2710149
Delphinidin 3-O-glucoside|C12138	510.1015013	-1	[M+HCOO]-	XENHPQQLDPAYIJ-PEVLUNPASA-O	C21H21O12	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthocyanidin-3-O-glycosides	203.9358311
Petunidin 3-O-glucoside|C12139	478.1116514	-1	[M-H]-	CCQDWIRWKWIUKK-QKYBYQKWSA-O	C22H23O12	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthocyanidin-3-O-glycosides	207.459879
Petunidin 3-O-glucoside|C12139	500.0936514	-1	[M+Na-2H]-	CCQDWIRWKWIUKK-QKYBYQKWSA-O	C22H23O12	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthocyanidin-3-O-glycosides	208.1591801
Petunidin 3-O-glucoside|C12139	524.1171514	-1	[M+HCOO]-	CCQDWIRWKWIUKK-QKYBYQKWSA-O	C22H23O12	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthocyanidin-3-O-glycosides	209.0804563
Malvidin 3-O-glucoside|C12140	492.1273014	-1	[M-H]-	PXUQTDZNOHRWLI-OXUVVOBNSA-O	C23H25O12	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthocyanidin-3-O-glycosides	212.095611
Malvidin 3-O-glucoside|C12140	514.1093014	-1	[M+Na-2H]-	PXUQTDZNOHRWLI-OXUVVOBNSA-O	C23H25O12	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthocyanidin-3-O-glycosides	213.0341893
Malvidin 3-O-glucoside|C12140	538.1328014	-1	[M+HCOO]-	PXUQTDZNOHRWLI-OXUVVOBNSA-O	C23H25O12	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	Anthocyanidin-3-O-glycosides	214.2171216
Peonidin 3-O-glucoside|C12141	462.1167367	-1	[M-H]-	ZZWPMFROUHHAKY-OUUKCGNVSA-O	C22H23O11	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthocyanidin-3-O-glycosides	205.221051
Peonidin 3-O-glucoside|C12141	484.0987367	-1	[M+Na-2H]-	ZZWPMFROUHHAKY-OUUKCGNVSA-O	C22H23O11	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthocyanidin-3-O-glycosides	205.8087078
Peonidin 3-O-glucoside|C12141	508.1222367	-1	[M+HCOO]-	ZZWPMFROUHHAKY-OUUKCGNVSA-O	C22H23O11	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Anthocyanidin-3-O-glycosides	206.607806
Vetispiradiene|C12142	203.180501	-1	[M-H]-	WEZDOYDDKIHCLM-RBSFLKMASA-N	C15H24	C[C@@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	157.3185773
Vetispiradiene|C12142	225.162501	-1	[M+Na-2H]-	WEZDOYDDKIHCLM-RBSFLKMASA-N	C15H24	C[C@@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	157.8522545
Vetispiradiene|C12142	249.186001	-1	[M+HCOO]-	WEZDOYDDKIHCLM-RBSFLKMASA-N	C15H24	C[C@@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	158.5418403
2-Aminoacridone|C12143	209.072013	-1	[M-H]-	PIGCSKVALLVWKU-UHFFFAOYSA-N	C13H10N2O	C1=CC=C2C(=C1)C(=O)C3=C(N2)C=CC(=C3)N	Acridones	149.121432
2-Aminoacridone|C12143	231.054013	-1	[M+Na-2H]-	PIGCSKVALLVWKU-UHFFFAOYSA-N	C13H10N2O	C1=CC=C2C(=C1)C(=O)C3=C(N2)C=CC(=C3)N	Acridones	148.6362449
2-Aminoacridone|C12143	255.077513	-1	[M+HCOO]-	PIGCSKVALLVWKU-UHFFFAOYSA-N	C13H10N2O	C1=CC=C2C(=C1)C(=O)C3=C(N2)C=CC(=C3)N	Acridones	148.20851
Phytosphingosine|C12144	316.2856944	-1	[M-H]-	AERBNCYCJBRYDG-KSZLIROESA-N	C18H39NO3	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O	1,3-aminoalcohols	183.9475231
Phytosphingosine|C12144	338.2676944	-1	[M+Na-2H]-	AERBNCYCJBRYDG-KSZLIROESA-N	C18H39NO3	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O	1,3-aminoalcohols	184.9335679
Phytosphingosine|C12144	362.2911944	-1	[M+HCOO]-	AERBNCYCJBRYDG-KSZLIROESA-N	C18H39NO3	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O	1,3-aminoalcohols	186.1769026
L-Threonine O-3-phosphate|C12147	198.0172738	-1	[M-H]-	USRGIUJOYOXOQJ-GBXIJSLDSA-N	C4H10NO6P	C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	134.4199379
L-Threonine O-3-phosphate|C12147	219.9992738	-1	[M+Na-2H]-	USRGIUJOYOXOQJ-GBXIJSLDSA-N	C4H10NO6P	C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	136.0214865
L-Threonine O-3-phosphate|C12147	244.0227738	-1	[M+HCOO]-	USRGIUJOYOXOQJ-GBXIJSLDSA-N	C4H10NO6P	C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	137.8408941
Stigmatellin A|C12148	513.285754	-1	[M-H]-	UZHDGDDPOPDJGM-CVOZLMQJSA-N	C30H42O7	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC	Chromones	229.2851923
Stigmatellin A|C12148	535.267754	-1	[M+Na-2H]-	UZHDGDDPOPDJGM-CVOZLMQJSA-N	C30H42O7	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC	Chromones	232.2076368
Stigmatellin A|C12148	559.291254	-1	[M+HCOO]-	UZHDGDDPOPDJGM-CVOZLMQJSA-N	C30H42O7	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC	Chromones	235.5739941
Stigmatellin X|C12149	469.2595392	-1	[M-H]-	BPELVOOPJCBAGM-GEJNJBTGSA-N	C28H38O6	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C)OC)OC	Chromones	218.6873401
Stigmatellin X|C12149	491.2415392	-1	[M+Na-2H]-	BPELVOOPJCBAGM-GEJNJBTGSA-N	C28H38O6	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C)OC)OC	Chromones	220.9809318
Stigmatellin X|C12149	515.2650392	-1	[M+HCOO]-	BPELVOOPJCBAGM-GEJNJBTGSA-N	C28H38O6	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C)OC)OC	Chromones	223.6633603
Stigmatellin Y|C12150	483.2751893	-1	[M-H]-	BXPDHYNAAYOQOQ-XBBODHJJSA-N	C29H40O6	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(C=C(C=C2O1)O)OC)C)OC)OC	Chromones	221.9326821
Stigmatellin Y|C12150	505.2571893	-1	[M+Na-2H]-	BXPDHYNAAYOQOQ-XBBODHJJSA-N	C29H40O6	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(C=C(C=C2O1)O)OC)C)OC)OC	Chromones	224.4789785
Stigmatellin Y|C12150	529.2806893	-1	[M+HCOO]-	BXPDHYNAAYOQOQ-XBBODHJJSA-N	C29H40O6	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(C=C(C=C2O1)O)OC)C)OC)OC	Chromones	227.4372271
Mycolactone|C12151	741.4946844	-1	[M-H]-	WKTLNJXZVDLRTJ-QRRXZRELSA-N	C44H70O9	C[C@H]1C/C(=C/C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C	Diterpene lactones	265.451299
Mycolactone|C12151	763.4766844	-1	[M+Na-2H]-	WKTLNJXZVDLRTJ-QRRXZRELSA-N	C44H70O9	C[C@H]1C/C(=C/C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C	Diterpene lactones	272.3551034
Mycolactone|C12151	787.5001844	-1	[M+HCOO]-	WKTLNJXZVDLRTJ-QRRXZRELSA-N	C44H70O9	C[C@H]1C/C(=C/C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C	Diterpene lactones	279.9800025
Niddamycin|C12152	768.4175562	-1	[M-H]-	REPPNUPKOJKPSP-ZZNWINOMSA-N	C39H63NO14	C[C@@H]1C/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C(C)C)(C)O)N(C)C)O)CC=O)C	Aminoglycosides	257.5467965
Niddamycin|C12152	790.3995562	-1	[M+Na-2H]-	REPPNUPKOJKPSP-ZZNWINOMSA-N	C39H63NO14	C[C@@H]1C/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C(C)C)(C)O)N(C)C)O)CC=O)C	Aminoglycosides	263.592228
Niddamycin|C12152	814.4230562	-1	[M+HCOO]-	REPPNUPKOJKPSP-ZZNWINOMSA-N	C39H63NO14	C[C@@H]1C/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C(C)C)(C)O)N(C)C)O)CC=O)C	Aminoglycosides	270.2871535
Epothilone A|C12153	492.2425093	-1	[M-H]-	HESCAJZNRMSMJG-KKQRBIROSA-N	C26H39NO6S	C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C	Epothilones and analogues	225.8087661
Epothilone A|C12153	514.2245093	-1	[M+Na-2H]-	HESCAJZNRMSMJG-KKQRBIROSA-N	C26H39NO6S	C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C	Epothilones and analogues	228.4744388
Epothilone A|C12153	538.2480093	-1	[M+HCOO]-	HESCAJZNRMSMJG-KKQRBIROSA-N	C26H39NO6S	C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C	Epothilones and analogues	231.5534645
Epothilone B|C12154	506.2581594	-1	[M-H]-	QXRSDHAAWVKZLJ-PVYNADRNSA-N	C27H41NO6S	C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C	Epothilones and analogues	228.7197521
Epothilone B|C12154	528.2401594	-1	[M+Na-2H]-	QXRSDHAAWVKZLJ-PVYNADRNSA-N	C27H41NO6S	C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C	Epothilones and analogues	231.6066977
Epothilone B|C12154	552.2636594	-1	[M+HCOO]-	QXRSDHAAWVKZLJ-PVYNADRNSA-N	C27H41NO6S	C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C	Epothilones and analogues	234.9265462
Nystatin A1|C12155	924.4962005	-1	[M-H]-	VQOXZBDYSJBXMA-NQTDYLQESA-N	C47H75NO17	C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O	Aminoglycosides	300.6374338
Nystatin A1|C12155	946.4782005	-1	[M+Na-2H]-	VQOXZBDYSJBXMA-NQTDYLQESA-N	C47H75NO17	C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O	Aminoglycosides	308.2009235
Nystatin A1|C12155	970.5017005	-1	[M+HCOO]-	VQOXZBDYSJBXMA-NQTDYLQESA-N	C47H75NO17	C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O	Aminoglycosides	316.478056
Nystatin A3|C12156	1054.559195	-1	[M-H]-	IKYMLQOHQLVORI-PLAPNZKPSA-N	C53H85NO20	C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1OC3C[C@H]([C@H]([C@@H](O3)C)O)O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O	Aminoglycosides	300.0084448
Nystatin A3|C12156	1076.541195	-1	[M+Na-2H]-	IKYMLQOHQLVORI-PLAPNZKPSA-N	C53H85NO20	C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1OC3C[C@H]([C@H]([C@@H](O3)C)O)O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O	Aminoglycosides	307.4142312
Nystatin A3|C12156	1100.564695	-1	[M+HCOO]-	IKYMLQOHQLVORI-PLAPNZKPSA-N	C53H85NO20	C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1OC3C[C@H]([C@H]([C@@H](O3)C)O)O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O	Aminoglycosides	315.4652435
Myxalamid S|C12157	418.2962591	-1	[M-H]-	GADFOYPOADGIMS-NWAXCZKQSA-N	C25H41NO4	C[C@@H](CO)NC(=O)/C(=C/C=C/CC(/C=C/C(=C/[C@@H](C)[C@H](/C(=C/C(C)C)/C)O)/C)O)/C	Acyclic monoterpenoids	206.2093865
Myxalamid S|C12157	440.2782591	-1	[M+Na-2H]-	GADFOYPOADGIMS-NWAXCZKQSA-N	C25H41NO4	C[C@@H](CO)NC(=O)/C(=C/C=C/CC(/C=C/C(=C/[C@@H](C)[C@H](/C(=C/C(C)C)/C)O)/C)O)/C	Acyclic monoterpenoids	208.8476986
Myxalamid S|C12157	464.3017591	-1	[M+HCOO]-	GADFOYPOADGIMS-NWAXCZKQSA-N	C25H41NO4	C[C@@H](CO)NC(=O)/C(=C/C=C/CC(/C=C/C(=C/[C@@H](C)[C@H](/C(=C/C(C)C)/C)O)/C)O)/C	Acyclic monoterpenoids	211.9025772
Myxalamid A|C12158	414.3013445	-1	[M-H]-	GDEZZTBHSFKRJN-PWOULSLOSA-N	C26H41NO3	CCC(C)/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O	Acyclic monoterpenoids	205.8195682
Myxalamid A|C12158	436.2833445	-1	[M+Na-2H]-	GDEZZTBHSFKRJN-PWOULSLOSA-N	C26H41NO3	CCC(C)/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O	Acyclic monoterpenoids	208.5424907
Myxalamid A|C12158	460.3068445	-1	[M+HCOO]-	GDEZZTBHSFKRJN-PWOULSLOSA-N	C26H41NO3	CCC(C)/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O	Acyclic monoterpenoids	211.6915758
Myxalamid B|C12159	400.2856944	-1	[M-H]-	QQZJCNSHAVQKIC-DDKJXSSXSA-N	C25H39NO3	C[C@@H](CO)NC(=O)/C(=C/C=C/C=C\C=C\C(=C\[C@@H](C)[C@H](/C(=C/C(C)C)/C)O)\C)/C	Acyclic monoterpenoids	203.1948465
Myxalamid B|C12159	422.2676944	-1	[M+Na-2H]-	QQZJCNSHAVQKIC-DDKJXSSXSA-N	C25H39NO3	C[C@@H](CO)NC(=O)/C(=C/C=C/C=C\C=C\C(=C\[C@@H](C)[C@H](/C(=C/C(C)C)/C)O)\C)/C	Acyclic monoterpenoids	205.5125702
Myxalamid B|C12159	446.2911944	-1	[M+HCOO]-	QQZJCNSHAVQKIC-DDKJXSSXSA-N	C25H39NO3	C[C@@H](CO)NC(=O)/C(=C/C=C/C=C\C=C\C(=C\[C@@H](C)[C@H](/C(=C/C(C)C)/C)O)\C)/C	Acyclic monoterpenoids	208.2175317
Myxalamid C|C12160	386.2700443	-1	[M-H]-	QGJPEZISMDKYLK-HSSWLXNDSA-N	C24H37NO3	CC/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O	Acyclic monoterpenoids	198.9573825
Myxalamid C|C12160	408.2520443	-1	[M+Na-2H]-	QGJPEZISMDKYLK-HSSWLXNDSA-N	C24H37NO3	CC/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O	Acyclic monoterpenoids	201.1786217
Myxalamid C|C12160	432.2755443	-1	[M+HCOO]-	QGJPEZISMDKYLK-HSSWLXNDSA-N	C24H37NO3	CC/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O	Acyclic monoterpenoids	203.7767986
Myxalamid D|C12161	372.2543943	-1	[M-H]-	SJFXXCHPVOUCOT-GWBIGIMOSA-N	C23H35NO3	C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O	Acyclic monoterpenoids	195.9254263
Myxalamid D|C12161	394.2363943	-1	[M+Na-2H]-	SJFXXCHPVOUCOT-GWBIGIMOSA-N	C23H35NO3	C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O	Acyclic monoterpenoids	197.7697053
Myxalamid D|C12161	418.2598943	-1	[M+HCOO]-	SJFXXCHPVOUCOT-GWBIGIMOSA-N	C23H35NO3	C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O	Acyclic monoterpenoids	199.9531936
Crinine|C12162	270.1135435	-1	[M-H]-	RPAORVSEYNOMBR-IUIKQTSFSA-N	C16H17NO3	C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	170.0081744
Crinine|C12162	292.0955435	-1	[M+Na-2H]-	RPAORVSEYNOMBR-IUIKQTSFSA-N	C16H17NO3	C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	169.3106721
Crinine|C12162	316.1190435	-1	[M+HCOO]-	RPAORVSEYNOMBR-IUIKQTSFSA-N	C16H17NO3	C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	168.670968
Powelline|C12163	300.1241082	-1	[M-H]-	VXTCKUJRGBGTEH-NCAQKEMTSA-N	C17H19NO4	COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	176.4251546
Powelline|C12163	322.1061082	-1	[M+Na-2H]-	VXTCKUJRGBGTEH-NCAQKEMTSA-N	C17H19NO4	COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	175.8570083
Powelline|C12163	346.1296082	-1	[M+HCOO]-	VXTCKUJRGBGTEH-NCAQKEMTSA-N	C17H19NO4	COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	175.3657772
Hamayne|C12164	286.1084582	-1	[M-H]-	KWAOMPWGIIXDPH-MVWHLILJSA-N	C16H17NO4	C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=CC5=C(C=C34)OCO5)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	171.7687274
Hamayne|C12164	308.0904582	-1	[M+Na-2H]-	KWAOMPWGIIXDPH-MVWHLILJSA-N	C16H17NO4	C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=CC5=C(C=C34)OCO5)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	171.0825094
Hamayne|C12164	332.1139582	-1	[M+HCOO]-	KWAOMPWGIIXDPH-MVWHLILJSA-N	C16H17NO4	C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=CC5=C(C=C34)OCO5)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	170.4580791
3-O-Acetylhamayne|C12165	328.1190229	-1	[M-H]-	NWAYYOQRSAEORM-JUKXBJQTSA-N	C18H19NO5	CC(=O)O[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	181.0744018
3-O-Acetylhamayne|C12165	350.1010229	-1	[M+Na-2H]-	NWAYYOQRSAEORM-JUKXBJQTSA-N	C18H19NO5	CC(=O)O[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	180.6113493
3-O-Acetylhamayne|C12165	374.1245229	-1	[M+HCOO]-	NWAYYOQRSAEORM-JUKXBJQTSA-N	C18H19NO5	CC(=O)O[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	180.2419347
1-O-Acetyllycorine|C12166	328.1190229	-1	[M-H]-	BIGUPJIJZYZJMV-VIBAHUMZSA-N	C18H19NO5	CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O	Lycorine-type amaryllidaceae alkaloids	181.8883627
1-O-Acetyllycorine|C12166	350.1010229	-1	[M+Na-2H]-	BIGUPJIJZYZJMV-VIBAHUMZSA-N	C18H19NO5	CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O	Lycorine-type amaryllidaceae alkaloids	181.3685468
1-O-Acetyllycorine|C12166	374.1245229	-1	[M+HCOO]-	BIGUPJIJZYZJMV-VIBAHUMZSA-N	C18H19NO5	CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O	Lycorine-type amaryllidaceae alkaloids	180.9372827
Cherylline|C12167	284.1291936	-1	[M-H]-	VXXVFIKKBBVGIR-HNNXBMFYSA-N	C17H19NO3	CN1C[C@H](C2=CC(=C(C=C2C1)O)OC)C3=CC=C(C=C3)O	4-phenyltetrahydroisoquinolines	172.9081017
Cherylline|C12167	306.1111936	-1	[M+Na-2H]-	VXXVFIKKBBVGIR-HNNXBMFYSA-N	C17H19NO3	CN1C[C@H](C2=CC(=C(C=C2C1)O)OC)C3=CC=C(C=C3)O	4-phenyltetrahydroisoquinolines	172.5946317
Cherylline|C12167	330.1346936	-1	[M+HCOO]-	VXXVFIKKBBVGIR-HNNXBMFYSA-N	C17H19NO3	CN1C[C@H](C2=CC(=C(C=C2C1)O)OC)C3=CC=C(C=C3)O	4-phenyltetrahydroisoquinolines	172.3805369
Crinamidine|C12168	316.1190229	-1	[M-H]-	HHEOZJCKMANJQV-CUQLUGJVSA-N	C17H19NO5	COC1=C2CN3CC[C@@]4([C@H]3C[C@H]([C@H]5[C@@H]4O5)O)C2=CC6=C1OCO6	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	179.4238109
Crinamidine|C12168	338.1010229	-1	[M+Na-2H]-	HHEOZJCKMANJQV-CUQLUGJVSA-N	C17H19NO5	COC1=C2CN3CC[C@@]4([C@H]3C[C@H]([C@H]5[C@@H]4O5)O)C2=CC6=C1OCO6	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	178.7258158
Crinamidine|C12168	362.1245229	-1	[M+HCOO]-	HHEOZJCKMANJQV-CUQLUGJVSA-N	C17H19NO5	COC1=C2CN3CC[C@@]4([C@H]3C[C@H]([C@H]5[C@@H]4O5)O)C2=CC6=C1OCO6	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	178.0961594
1-Epideacetylbowdensine|C12169	360.1452376	-1	[M-H]-	DTTIPGMCFAKXCP-UAFONNFLSA-N	C19H23NO6	CC(=O)O[C@H]1CC[C@@H]2[C@]3([C@H]1O)CCN2CC4=C(C5=C(C=C34)OCO5)OC	Phenanthridines and derivatives	187.806444
1-Epideacetylbowdensine|C12169	382.1272376	-1	[M+Na-2H]-	DTTIPGMCFAKXCP-UAFONNFLSA-N	C19H23NO6	CC(=O)O[C@H]1CC[C@@H]2[C@]3([C@H]1O)CCN2CC4=C(C5=C(C=C34)OCO5)OC	Phenanthridines and derivatives	187.6460577
1-Epideacetylbowdensine|C12169	406.1507376	-1	[M+HCOO]-	DTTIPGMCFAKXCP-UAFONNFLSA-N	C19H23NO6	CC(=O)O[C@H]1CC[C@@H]2[C@]3([C@H]1O)CCN2CC4=C(C5=C(C=C34)OCO5)OC	Phenanthridines and derivatives	187.6127594
Zephyranthine|C12170	288.1241082	-1	[M-H]-	VJILFEGOWCJNIK-YDJYNKLNSA-N	C16H19NO4	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2[C@H]1C[C@H]([C@H]5O)O)OCO4	Lycorine-type amaryllidaceae alkaloids	173.5396431
Zephyranthine|C12170	310.1061082	-1	[M+Na-2H]-	VJILFEGOWCJNIK-YDJYNKLNSA-N	C16H19NO4	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2[C@H]1C[C@H]([C@H]5O)O)OCO4	Lycorine-type amaryllidaceae alkaloids	172.9232979
Zephyranthine|C12170	334.1296082	-1	[M+HCOO]-	VJILFEGOWCJNIK-YDJYNKLNSA-N	C16H19NO4	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2[C@H]1C[C@H]([C@H]5O)O)OCO4	Lycorine-type amaryllidaceae alkaloids	172.3777771
1,2-O-Diacetylzephyranthine|C12171	372.1452376	-1	[M-H]-	IUKYXZADSGGCJJ-UJXPUUNTSA-N	C20H23NO6	CC(=O)O[C@@H]1C[C@H]2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)C)C4=CC5=C(C=C4C3)OCO5	Lycorine-type amaryllidaceae alkaloids	191.2136246
1,2-O-Diacetylzephyranthine|C12171	394.1272376	-1	[M+Na-2H]-	IUKYXZADSGGCJJ-UJXPUUNTSA-N	C20H23NO6	CC(=O)O[C@@H]1C[C@H]2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)C)C4=CC5=C(C=C4C3)OCO5	Lycorine-type amaryllidaceae alkaloids	191.1090094
1,2-O-Diacetylzephyranthine|C12171	418.1507376	-1	[M+HCOO]-	IUKYXZADSGGCJJ-UJXPUUNTSA-N	C20H23NO6	CC(=O)O[C@@H]1C[C@H]2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)C)C4=CC5=C(C=C4C3)OCO5	Lycorine-type amaryllidaceae alkaloids	191.1404704
11alpha-Hydroxygalanthamine|C12172	302.1397583	-1	[M-H]-	YLFKDWVECRVHGB-ABYLEIOUSA-N	C17H21NO4	CN1C[C@@H]([C@]23C=C[C@H](C[C@H]2OC4=C(C=CC(=C34)C1)OC)O)O	Galanthamine-type amaryllidaceae alkaloids	176.1892541
11alpha-Hydroxygalanthamine|C12172	324.1217583	-1	[M+Na-2H]-	YLFKDWVECRVHGB-ABYLEIOUSA-N	C17H21NO4	CN1C[C@@H]([C@]23C=C[C@H](C[C@H]2OC4=C(C=CC(=C34)C1)OC)O)O	Galanthamine-type amaryllidaceae alkaloids	175.9236793
11alpha-Hydroxygalanthamine|C12172	348.1452583	-1	[M+HCOO]-	YLFKDWVECRVHGB-ABYLEIOUSA-N	C17H21NO4	CN1C[C@@H]([C@]23C=C[C@H](C[C@H]2OC4=C(C=CC(=C34)C1)OC)O)O	Galanthamine-type amaryllidaceae alkaloids	175.762357
Norgalanthamine|C12173	272.1291936	-1	[M-H]-	AIXQQSTVOSFSMO-RBOXIYTFSA-N	C16H19NO3	COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1	Galanthamine-type amaryllidaceae alkaloids	169.7013262
Norgalanthamine|C12173	294.1111936	-1	[M+Na-2H]-	AIXQQSTVOSFSMO-RBOXIYTFSA-N	C16H19NO3	COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1	Galanthamine-type amaryllidaceae alkaloids	169.313797
Norgalanthamine|C12173	318.1346936	-1	[M+HCOO]-	AIXQQSTVOSFSMO-RBOXIYTFSA-N	C16H19NO3	COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1	Galanthamine-type amaryllidaceae alkaloids	169.0122563
Haemanthidine|C12174	316.1190229	-1	[M-H]-	ZSTPNQLNQBRLQF-MTJLQIHRSA-N	C17H19NO5	CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	178.1637621
Haemanthidine|C12174	338.1010229	-1	[M+Na-2H]-	ZSTPNQLNQBRLQF-MTJLQIHRSA-N	C17H19NO5	CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	177.6572849
Haemanthidine|C12174	362.1245229	-1	[M+HCOO]-	ZSTPNQLNQBRLQF-MTJLQIHRSA-N	C17H19NO5	CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	177.2370616
Proansamycin X|C12176	640.3126971	-1	[M-H]-	FCJSKLXVEWURBD-UUBJLVLJSA-N	C35H47NO10	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C\3=C(C2=O)C(C(C(=O)/C3=C(\C(=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)\C)/O)C)O)/C	Cyclohexenones	256.4268431
Proansamycin X|C12176	662.2946971	-1	[M+Na-2H]-	FCJSKLXVEWURBD-UUBJLVLJSA-N	C35H47NO10	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C\3=C(C2=O)C(C(C(=O)/C3=C(\C(=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)\C)/O)C)O)/C	Cyclohexenones	260.8537371
Proansamycin X|C12176	686.3181971	-1	[M+HCOO]-	FCJSKLXVEWURBD-UUBJLVLJSA-N	C35H47NO10	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C\3=C(C2=O)C(C(C(=O)/C3=C(\C(=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)\C)/O)C)O)/C	Cyclohexenones	265.8333553
Proansamitocin|C12177	442.223488	-1	[M-H]-	YGIOUPVSUFMGBC-DTHPZREMSA-N	C25H33NO6	C[C@H]1/C=C(/[C@H](CC(=O)NC2=CC(=CC(=C2)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1O)OC)/C)O)O)\C	Macrolactams	216.0995194
Proansamitocin|C12177	464.205488	-1	[M+Na-2H]-	YGIOUPVSUFMGBC-DTHPZREMSA-N	C25H33NO6	C[C@H]1/C=C(/[C@H](CC(=O)NC2=CC(=CC(=C2)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1O)OC)/C)O)O)\C	Macrolactams	217.8874286
Proansamitocin|C12177	488.228988	-1	[M+HCOO]-	YGIOUPVSUFMGBC-DTHPZREMSA-N	C25H33NO6	C[C@H]1/C=C(/[C@H](CC(=O)NC2=CC(=CC(=C2)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1O)OC)/C)O)O)\C	Macrolactams	220.0099687
3-Epimacronine|C12178	328.1190229	-1	[M-H]-	YEISBJOTHHFANE-NJVUAGGXSA-N	C18H19NO5	CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4C(=O)O2)OCO5	Tazettine-type amaryllidaceae alkaloids	181.9796358
3-Epimacronine|C12178	350.1010229	-1	[M+Na-2H]-	YEISBJOTHHFANE-NJVUAGGXSA-N	C18H19NO5	CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4C(=O)O2)OCO5	Tazettine-type amaryllidaceae alkaloids	181.5150286
3-Epimacronine|C12178	374.1245229	-1	[M+HCOO]-	YEISBJOTHHFANE-NJVUAGGXSA-N	C18H19NO5	CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4C(=O)O2)OCO5	Tazettine-type amaryllidaceae alkaloids	181.1429399
Tazettine|C12179	330.1346729	-1	[M-H]-	YLWAQARRNQVEHD-IEGACIPQSA-N	C18H21NO5	CN1C[C@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O	Tazettine-type amaryllidaceae alkaloids	182.6308453
Tazettine|C12179	352.1166729	-1	[M+Na-2H]-	YLWAQARRNQVEHD-IEGACIPQSA-N	C18H21NO5	CN1C[C@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O	Tazettine-type amaryllidaceae alkaloids	182.29811
Tazettine|C12179	376.1401729	-1	[M+HCOO]-	YLWAQARRNQVEHD-IEGACIPQSA-N	C18H21NO5	CN1C[C@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O	Tazettine-type amaryllidaceae alkaloids	182.0712627
(-)-8-Demethylmaritidine|C12180	272.1291936	-1	[M-H]-	TZTBAJFJEZRQCV-RLCCDNCMSA-N	C16H19NO3	COC1=C(C=C2CN3CC[C@]4([C@@H]3C[C@@H](C=C4)O)C2=C1)O	Phenanthridines and derivatives	170.0091869
(-)-8-Demethylmaritidine|C12180	294.1111936	-1	[M+Na-2H]-	TZTBAJFJEZRQCV-RLCCDNCMSA-N	C16H19NO3	COC1=C(C=C2CN3CC[C@]4([C@@H]3C[C@@H](C=C4)O)C2=C1)O	Phenanthridines and derivatives	169.6343624
(-)-8-Demethylmaritidine|C12180	318.1346936	-1	[M+HCOO]-	TZTBAJFJEZRQCV-RLCCDNCMSA-N	C16H19NO3	COC1=C(C=C2CN3CC[C@]4([C@@H]3C[C@@H](C=C4)O)C2=C1)O	Phenanthridines and derivatives	169.3478827
Ismine|C12181	256.0978935	-1	[M-H]-	GSEKYIWUAPZIEF-UHFFFAOYSA-N	C15H15NO3	CNC1=CC=CC=C1C2=CC3=C(C=C2CO)OCO3	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	162.690477
Ismine|C12181	278.0798935	-1	[M+Na-2H]-	GSEKYIWUAPZIEF-UHFFFAOYSA-N	C15H15NO3	CNC1=CC=CC=C1C2=CC3=C(C=C2CO)OCO3	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	162.2246551
Ismine|C12181	302.1033935	-1	[M+HCOO]-	GSEKYIWUAPZIEF-UHFFFAOYSA-N	C15H15NO3	CNC1=CC=CC=C1C2=CC3=C(C=C2CO)OCO3	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	161.8303502
Trisphaeridine|C12182	222.0560286	-1	[M-H]-	RFILRSDHWIIIMN-UHFFFAOYSA-N	C14H9NO2	C1OC2=C(O1)C=C3C4=CC=CC=C4N=CC3=C2	Phenanthridines and derivatives	153.3102902
Trisphaeridine|C12182	244.0380286	-1	[M+Na-2H]-	RFILRSDHWIIIMN-UHFFFAOYSA-N	C14H9NO2	C1OC2=C(O1)C=C3C4=CC=CC=C4N=CC3=C2	Phenanthridines and derivatives	152.3755659
Trisphaeridine|C12182	268.0615286	-1	[M+HCOO]-	RFILRSDHWIIIMN-UHFFFAOYSA-N	C14H9NO2	C1OC2=C(O1)C=C3C4=CC=CC=C4N=CC3=C2	Phenanthridines and derivatives	151.4581411
Obliquine|C12183	447.1925222	-1	[M-H]-	MNZZTIOCKJEHEP-XVZHEKKHSA-N	C26H28N2O5	CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)N(CC4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC	Tetrahydroisoquinolines	204.6263911
Obliquine|C12183	469.1745222	-1	[M+Na-2H]-	MNZZTIOCKJEHEP-XVZHEKKHSA-N	C26H28N2O5	CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)N(CC4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC	Tetrahydroisoquinolines	205.0889636
Obliquine|C12183	493.1980222	-1	[M+HCOO]-	MNZZTIOCKJEHEP-XVZHEKKHSA-N	C26H28N2O5	CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)N(CC4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC	Tetrahydroisoquinolines	205.7496526
Narcissidine|C12184	332.150323	-1	[M-H]-	OHZXJDOKMFHAFO-PNKHAZJDSA-N	C18H23NO5	CO[C@@H]1[C@H]([C@@H]2[C@H]3C(=CCN3CC4=CC(=C(C=C24)OC)OC)[C@H]1O)O	Phenanthridines and derivatives	183.6282284
Narcissidine|C12184	354.132323	-1	[M+Na-2H]-	OHZXJDOKMFHAFO-PNKHAZJDSA-N	C18H23NO5	CO[C@@H]1[C@H]([C@@H]2[C@H]3C(=CCN3CC4=CC(=C(C=C24)OC)OC)[C@H]1O)O	Phenanthridines and derivatives	183.6173006
Narcissidine|C12184	378.155823	-1	[M+HCOO]-	OHZXJDOKMFHAFO-PNKHAZJDSA-N	C18H23NO5	CO[C@@H]1[C@H]([C@@H]2[C@H]3C(=CCN3CC4=CC(=C(C=C24)OC)OC)[C@H]1O)O	Phenanthridines and derivatives	183.7447045
Nangustine|C12185	286.1084582	-1	[M-H]-	SZJIAQIHDKIFGC-NOXHYTERSA-N	C16H17NO4	C1C=C2[C@H]3CN([C@H]2[C@@H]([C@H]1O)O)CC4=CC5=C(C=C34)OCO5	Alkaloids and derivatives	172.958156
Nangustine|C12185	308.0904582	-1	[M+Na-2H]-	SZJIAQIHDKIFGC-NOXHYTERSA-N	C16H17NO4	C1C=C2[C@H]3CN([C@H]2[C@@H]([C@H]1O)O)CC4=CC5=C(C=C34)OCO5	Alkaloids and derivatives	172.2934072
Nangustine|C12185	332.1139582	-1	[M+HCOO]-	SZJIAQIHDKIFGC-NOXHYTERSA-N	C16H17NO4	C1C=C2[C@H]3CN([C@H]2[C@@H]([C@H]1O)O)CC4=CC5=C(C=C34)OCO5	Alkaloids and derivatives	171.695882
Pseudolycorine|C12187	288.1241082	-1	[M-H]-	CKAHWDNDUGDSLE-ARLBYUKCSA-N	C16H19NO4	COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O	Phenanthridines and derivatives	172.6776429
Pseudolycorine|C12187	310.1061082	-1	[M+Na-2H]-	CKAHWDNDUGDSLE-ARLBYUKCSA-N	C16H19NO4	COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O	Phenanthridines and derivatives	172.3132959
Pseudolycorine|C12187	334.1296082	-1	[M+HCOO]-	CKAHWDNDUGDSLE-ARLBYUKCSA-N	C16H19NO4	COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O	Phenanthridines and derivatives	172.0434493
Vasconine|C12188	265.1108039	-1	[M-H]-	DYLVVAHQPYKZRX-UHFFFAOYSA-N	C17H16NO2	COC1=C(C=C2C3=C4C(=CC=C3)CC[N+]4=CC2=C1)OC	Phenanthridines and derivatives	171.4835986
Vasconine|C12188	287.0928039	-1	[M+Na-2H]-	DYLVVAHQPYKZRX-UHFFFAOYSA-N	C17H16NO2	COC1=C(C=C2C3=C4C(=CC=C3)CC[N+]4=CC2=C1)OC	Phenanthridines and derivatives	170.9711668
Vasconine|C12188	311.1163039	-1	[M+HCOO]-	DYLVVAHQPYKZRX-UHFFFAOYSA-N	C17H16NO2	COC1=C(C=C2C3=C4C(=CC=C3)CC[N+]4=CC2=C1)OC	Phenanthridines and derivatives	170.5346919
Ungeremine|C12189	265.0744183	-1	[M-H]-	DFQOXFIPAAMFAU-UHFFFAOYSA-O	C16H12NO3	C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4	Phenanthridines and derivatives	168.7549264
Ungeremine|C12189	287.0564183	-1	[M+Na-2H]-	DFQOXFIPAAMFAU-UHFFFAOYSA-O	C16H12NO3	C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4	Phenanthridines and derivatives	167.8117489
Ungeremine|C12189	311.0799183	-1	[M+HCOO]-	DFQOXFIPAAMFAU-UHFFFAOYSA-O	C16H12NO3	C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4	Phenanthridines and derivatives	166.9012149
9-O-Demethylhomolycorine|C12190	300.1241082	-1	[M-H]-	VLDOBKJPRUQEEC-FVQBIDKESA-N	C17H19NO4	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC	Homolycorine-type amaryllidaceae alkaloids	176.5837842
9-O-Demethylhomolycorine|C12190	322.1061082	-1	[M+Na-2H]-	VLDOBKJPRUQEEC-FVQBIDKESA-N	C17H19NO4	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC	Homolycorine-type amaryllidaceae alkaloids	176.1607171
9-O-Demethylhomolycorine|C12190	346.1296082	-1	[M+HCOO]-	VLDOBKJPRUQEEC-FVQBIDKESA-N	C17H19NO4	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC	Homolycorine-type amaryllidaceae alkaloids	175.828364
ent-6beta-Hydroxybuphanisine|C12191	300.1241082	-1	[M-H]-	VCFGXYUXSWZFDE-GEMNNEOKSA-N	C17H19NO4	CO[C@H]1C[C@H]2[C@]3(CCN2[C@H](C4=CC5=C(C=C43)OCO5)O)C=C1	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	176.4721249
ent-6beta-Hydroxybuphanisine|C12191	322.1061082	-1	[M+Na-2H]-	VCFGXYUXSWZFDE-GEMNNEOKSA-N	C17H19NO4	CO[C@H]1C[C@H]2[C@]3(CCN2[C@H](C4=CC5=C(C=C43)OCO5)O)C=C1	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	175.9267063
ent-6beta-Hydroxybuphanisine|C12191	346.1296082	-1	[M+HCOO]-	VCFGXYUXSWZFDE-GEMNNEOKSA-N	C17H19NO4	CO[C@H]1C[C@H]2[C@]3(CCN2[C@H](C4=CC5=C(C=C43)OCO5)O)C=C1	Crinine- and Haemanthamine-type amaryllidaceae alkaloids	175.4613955
Zephyramine|C12195	286.1448437	-1	[M-H]-	RAWVDDAJSCCYHU-CSJRWYNFSA-N	C17H21NO3	COC1=C(C=C2C(=C1)CN3CC[C@@]24C3CC[C@H]5[C@@H]4O5)OC	Phenanthridines and derivatives	175.8647013
Zephyramine|C12195	308.1268437	-1	[M+Na-2H]-	RAWVDDAJSCCYHU-CSJRWYNFSA-N	C17H21NO3	COC1=C(C=C2C(=C1)CN3CC[C@@]24C3CC[C@H]5[C@@H]4O5)OC	Phenanthridines and derivatives	175.433517
Zephyramine|C12195	332.1503437	-1	[M+HCOO]-	RAWVDDAJSCCYHU-CSJRWYNFSA-N	C17H21NO3	COC1=C(C=C2C(=C1)CN3CC[C@@]24C3CC[C@H]5[C@@H]4O5)OC	Phenanthridines and derivatives	175.0907518
Bocconarborine A|C12196	735.234781	-1	[M-H]-	MQZDOSAHCDNWQT-JHOUSYSJSA-N	C44H36N2O9	CN1[C@H](C2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3)CC(=O)C[C@@H]7C8=C(C=CC(=C8OC)OC)C9=C(N7C)C1=CC2=C(C=C1C=C9)OCO2	Dihydrobenzophenanthridine alkaloids	244.3167829
Bocconarborine A|C12196	757.216781	-1	[M+Na-2H]-	MQZDOSAHCDNWQT-JHOUSYSJSA-N	C44H36N2O9	CN1[C@H](C2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3)CC(=O)C[C@@H]7C8=C(C=CC(=C8OC)OC)C9=C(N7C)C1=CC2=C(C=C1C=C9)OCO2	Dihydrobenzophenanthridine alkaloids	247.5292917
Bocconarborine A|C12196	781.240281	-1	[M+HCOO]-	MQZDOSAHCDNWQT-JHOUSYSJSA-N	C44H36N2O9	CN1[C@H](C2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3)CC(=O)C[C@@H]7C8=C(C=CC(=C8OC)OC)C9=C(N7C)C1=CC2=C(C=C1C=C9)OCO2	Dihydrobenzophenanthridine alkaloids	251.1862891
6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine|C12198	376.1190229	-1	[M-H]-	GSEHWAORUDPHTL-UHFFFAOYSA-N	C22H19NO5	CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CCO	Dihydrobenzophenanthridine alkaloids	194.9809508
6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine|C12198	398.1010229	-1	[M+Na-2H]-	GSEHWAORUDPHTL-UHFFFAOYSA-N	C22H19NO5	CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CCO	Dihydrobenzophenanthridine alkaloids	194.3829936
6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine|C12198	422.1245229	-1	[M+HCOO]-	GSEHWAORUDPHTL-UHFFFAOYSA-N	C22H19NO5	CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CCO	Dihydrobenzophenanthridine alkaloids	193.881628
3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine|C12199	254.0822434	-1	[M-H]-	OIOVDHXEPUXTQZ-UHFFFAOYSA-N	C15H13NO3	COC1CC2=C(C=C1)C3=CC4=C(C=C3C=N2)OCO4	Phenanthridines and derivatives	164.4750663
3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine|C12199	276.0642434	-1	[M+Na-2H]-	OIOVDHXEPUXTQZ-UHFFFAOYSA-N	C15H13NO3	COC1CC2=C(C=C1)C3=CC4=C(C=C3C=N2)OCO4	Phenanthridines and derivatives	163.796422
3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine|C12199	300.0877434	-1	[M+HCOO]-	OIOVDHXEPUXTQZ-UHFFFAOYSA-N	C15H13NO3	COC1CC2=C(C=C1)C3=CC4=C(C=C3C=N2)OCO4	Phenanthridines and derivatives	163.1716349
(+/-)-6-Acetonyldihydrochelerythrine|C12200	404.150323	-1	[M-H]-	VGTQLFWIJIABSU-UHFFFAOYSA-N	C24H23NO5	CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5	Dihydrobenzophenanthridine alkaloids	203.849166
(+/-)-6-Acetonyldihydrochelerythrine|C12200	426.132323	-1	[M+Na-2H]-	VGTQLFWIJIABSU-UHFFFAOYSA-N	C24H23NO5	CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5	Dihydrobenzophenanthridine alkaloids	203.8244292
(+/-)-6-Acetonyldihydrochelerythrine|C12200	450.155823	-1	[M+HCOO]-	VGTQLFWIJIABSU-UHFFFAOYSA-N	C24H23NO5	CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5	Dihydrobenzophenanthridine alkaloids	203.9564625
(+/-)-6-Acetonyldihydrosanguinarine|C12201	388.1190229	-1	[M-H]-	ONEHMWWDDDSJBB-UHFFFAOYSA-N	C23H19NO5	CC(=O)CC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	198.6982432
(+/-)-6-Acetonyldihydrosanguinarine|C12201	410.1010229	-1	[M+Na-2H]-	ONEHMWWDDDSJBB-UHFFFAOYSA-N	C23H19NO5	CC(=O)CC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	198.1597098
(+/-)-6-Acetonyldihydrosanguinarine|C12201	434.1245229	-1	[M+HCOO]-	ONEHMWWDDDSJBB-UHFFFAOYSA-N	C23H19NO5	CC(=O)CC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	197.7271938
Platenolide A|C12202	367.212589	-1	[M-H]-	VWVDRJWACDDRKD-SECFAUQFSA-N	C20H32O6	CC[C@H]1C[C@H](C(=O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)OC)O)C)C	Macrolides and analogues	196.8818576
Platenolide A|C12202	389.194589	-1	[M+Na-2H]-	VWVDRJWACDDRKD-SECFAUQFSA-N	C20H32O6	CC[C@H]1C[C@H](C(=O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)OC)O)C)C	Macrolides and analogues	198.1622975
Platenolide A|C12202	413.218089	-1	[M+HCOO]-	VWVDRJWACDDRKD-SECFAUQFSA-N	C20H32O6	CC[C@H]1C[C@H](C(=O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)OC)O)C)C	Macrolides and analogues	199.719421
5-Hydroxyferuloyl-CoA|C12203	958.1501681	-1	[M-H]-	ILSPFIPSQSFPCN-VYBUCKLUSA-N	C31H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)O)O	2-enoyl CoAs	271.5929494
5-Hydroxyferuloyl-CoA|C12203	980.1321681	-1	[M+Na-2H]-	ILSPFIPSQSFPCN-VYBUCKLUSA-N	C31H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)O)O	2-enoyl CoAs	276.427492
5-Hydroxyferuloyl-CoA|C12203	1004.155668	-1	[M+HCOO]-	ILSPFIPSQSFPCN-VYBUCKLUSA-N	C31H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)O)O	2-enoyl CoAs	281.7333191
5-Hydroxyconiferaldehyde|C12204	193.0506089	-1	[M-H]-	IEHPLRVWOHZKCS-NSCUHMNNSA-N	C10H10O4	COC1=CC(=CC(=C1O)O)/C=C/C=O	Methoxyphenols	140.4802942
5-Hydroxyconiferaldehyde|C12204	215.0326089	-1	[M+Na-2H]-	IEHPLRVWOHZKCS-NSCUHMNNSA-N	C10H10O4	COC1=CC(=CC(=C1O)O)/C=C/C=O	Methoxyphenols	141.0783898
5-Hydroxyconiferaldehyde|C12204	239.0561089	-1	[M+HCOO]-	IEHPLRVWOHZKCS-NSCUHMNNSA-N	C10H10O4	COC1=CC(=CC(=C1O)O)/C=C/C=O	Methoxyphenols	141.8201928
5-Hydroxyconiferyl alcohol|C12205	195.066259	-1	[M-H]-	NPNAJGCZQBQWQZ-NSCUHMNNSA-N	C10H12O4	COC1=CC(=CC(=C1O)O)/C=C/CO	Methoxyphenols	142.0965259
5-Hydroxyconiferyl alcohol|C12205	217.048259	-1	[M+Na-2H]-	NPNAJGCZQBQWQZ-NSCUHMNNSA-N	C10H12O4	COC1=CC(=CC(=C1O)O)/C=C/CO	Methoxyphenols	142.7828248
5-Hydroxyconiferyl alcohol|C12205	241.071759	-1	[M+HCOO]-	NPNAJGCZQBQWQZ-NSCUHMNNSA-N	C10H12O4	COC1=CC(=CC(=C1O)O)/C=C/CO	Methoxyphenols	143.6226627
Caffeyl alcohol|C12206	165.0556943	-1	[M-H]-	ZCKDCRKBURQZPT-OWOJBTEDSA-N	C9H10O3	C1=CC(=C(C=C1/C=C/CO)O)O	Cinnamyl alcohols	134.7133966
Caffeyl alcohol|C12206	187.0376943	-1	[M+Na-2H]-	ZCKDCRKBURQZPT-OWOJBTEDSA-N	C9H10O3	C1=CC(=C(C=C1/C=C/CO)O)O	Cinnamyl alcohols	135.7424103
Caffeyl alcohol|C12206	211.0611943	-1	[M+HCOO]-	ZCKDCRKBURQZPT-OWOJBTEDSA-N	C9H10O3	C1=CC(=C(C=C1/C=C/CO)O)O	Cinnamyl alcohols	136.9466914
p-Coumaroyl quinic acid|C12208	337.0928677	-1	[M-H]-	BMRSEYFENKXDIS-OTCYKTEZSA-N	C16H18O8	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O	Quinic acids and derivatives	175.7130304
p-Coumaroyl quinic acid|C12208	359.0748677	-1	[M+Na-2H]-	BMRSEYFENKXDIS-OTCYKTEZSA-N	C16H18O8	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O	Quinic acids and derivatives	175.7275876
p-Coumaroyl quinic acid|C12208	383.0983677	-1	[M+HCOO]-	BMRSEYFENKXDIS-OTCYKTEZSA-N	C16H18O8	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O	Quinic acids and derivatives	175.8764362
UDP-3-ketoglucose|C12210	563.0320707	-1	[M-H]-	VRDZHCNPFRUVRQ-SZNRHJFNSA-N	C15H22N2O17P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O	Pyrimidine nucleotide sugars	206.24412
UDP-3-ketoglucose|C12210	585.0140707	-1	[M+Na-2H]-	VRDZHCNPFRUVRQ-SZNRHJFNSA-N	C15H22N2O17P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O	Pyrimidine nucleotide sugars	207.116812
UDP-3-ketoglucose|C12210	609.0375707	-1	[M+HCOO]-	VRDZHCNPFRUVRQ-SZNRHJFNSA-N	C15H22N2O17P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O	Pyrimidine nucleotide sugars	208.2200692
UDP-kanosamine|C12211	564.0637052	-1	[M-H]-	KGGAKOCPPBMRSA-SAINOKEESA-N	C15H25N3O16P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O	Pyrimidine nucleotide sugars	208.3357862
UDP-kanosamine|C12211	586.0457052	-1	[M+Na-2H]-	KGGAKOCPPBMRSA-SAINOKEESA-N	C15H25N3O16P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O	Pyrimidine nucleotide sugars	209.3154321
UDP-kanosamine|C12211	610.0692052	-1	[M+HCOO]-	KGGAKOCPPBMRSA-SAINOKEESA-N	C15H25N3O16P2	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O	Pyrimidine nucleotide sugars	210.5362719
Kanosamine|C12212	178.0720726	-1	[M-H]-	BQCCAEOLPYCBAE-CBPJZXOFSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)N)O)O	Hexoses	132.0311709
Kanosamine|C12212	200.0540726	-1	[M+Na-2H]-	BQCCAEOLPYCBAE-CBPJZXOFSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)N)O)O	Hexoses	133.0322189
Kanosamine|C12212	224.0775726	-1	[M+HCOO]-	BQCCAEOLPYCBAE-CBPJZXOFSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)N)O)O	Hexoses	134.2028881
Kanosamine 6-phosphate|C12213	258.0384032	-1	[M-H]-	FNLHPZUNSZDBLN-CBPJZXOFSA-N	C6H14NO8P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)N)O)OP(=O)(O)O	Hexose phosphates	147.7582167
Kanosamine 6-phosphate|C12213	280.0204032	-1	[M+Na-2H]-	FNLHPZUNSZDBLN-CBPJZXOFSA-N	C6H14NO8P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)N)O)OP(=O)(O)O	Hexose phosphates	148.076407
Kanosamine 6-phosphate|C12213	304.0439032	-1	[M+HCOO]-	FNLHPZUNSZDBLN-CBPJZXOFSA-N	C6H14NO8P	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)N)O)OP(=O)(O)O	Hexose phosphates	148.5221798
Aminofructose 6-phosphate|C12214	258.0384032	-1	[M-H]-	KYORZMSTOXVELJ-VRPWFDPXSA-N	C6H14NO8P	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)N)O)OP(=O)(O)O	Pentose phosphates	147.8073398
Aminofructose 6-phosphate|C12214	280.0204032	-1	[M+Na-2H]-	KYORZMSTOXVELJ-VRPWFDPXSA-N	C6H14NO8P	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)N)O)OP(=O)(O)O	Pentose phosphates	148.1283917
Aminofructose 6-phosphate|C12214	304.0439032	-1	[M+HCOO]-	KYORZMSTOXVELJ-VRPWFDPXSA-N	C6H14NO8P	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)N)O)OP(=O)(O)O	Pentose phosphates	148.5773171
Iminoerythrose 4-phosphate|C12215	198.0172738	-1	[M-H]-	PXPUXFCEGUOIKX-IUYQGCFVSA-N	C4H10NO6P	C([C@H]([C@H](C=N)O)O)OP(=O)(O)O	Monoalkyl phosphates	135.01996
Iminoerythrose 4-phosphate|C12215	219.9992738	-1	[M+Na-2H]-	PXPUXFCEGUOIKX-IUYQGCFVSA-N	C4H10NO6P	C([C@H]([C@H](C=N)O)O)OP(=O)(O)O	Monoalkyl phosphates	136.5919166
Iminoerythrose 4-phosphate|C12215	244.0227738	-1	[M+HCOO]-	PXPUXFCEGUOIKX-IUYQGCFVSA-N	C4H10NO6P	C([C@H]([C@H](C=N)O)O)OP(=O)(O)O	Monoalkyl phosphates	138.3798727
Mycobactin S|C12216	826.497144	-1	[M-H]-	ZELHSFCGRQNBNU-OEGYWQOXSA-N	C44H69N5O10	CCCCCCCCCCCCCCC/C=C/C(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2CO/C(=C/3\C=CC=CC3=O)/N2)O	Peptides	272.4606562
Mycobactin S|C12216	848.479144	-1	[M+Na-2H]-	ZELHSFCGRQNBNU-OEGYWQOXSA-N	C44H69N5O10	CCCCCCCCCCCCCCC/C=C/C(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2CO/C(=C/3\C=CC=CC3=O)/N2)O	Peptides	277.6932353
Mycobactin S|C12216	872.502644	-1	[M+HCOO]-	ZELHSFCGRQNBNU-OEGYWQOXSA-N	C44H69N5O10	CCCCCCCCCCCCCCC/C=C/C(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2CO/C(=C/3\C=CC=CC3=O)/N2)O	Peptides	283.498502
Fe(CN)3|C12217	132.9368595	-1	[M-H]-	XYZXOFUXTBSQQI-UHFFFAOYSA-N	C3FeN3	[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	160.1927369
Fe(CN)3|C12217	154.9188595	-1	[M+Na-2H]-	XYZXOFUXTBSQQI-UHFFFAOYSA-N	C3FeN3	[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	167.05134
Fe(CN)3|C12217	178.9423595	-1	[M+HCOO]-	XYZXOFUXTBSQQI-UHFFFAOYSA-N	C3FeN3	[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	174.5469504
Fe(CN)2|C12218	106.9337855	-1	[M-H]-	OXNSNGFUWQVOKD-UHFFFAOYSA-N	C2FeN2	[C-]#N.[C-]#N.[Fe+2]	NA	188.462
Fe(CN)2|C12218	128.9157855	-1	[M+Na-2H]-	OXNSNGFUWQVOKD-UHFFFAOYSA-N	C2FeN2	[C-]#N.[C-]#N.[Fe+2]	NA	196.8777382
Fe(CN)2|C12218	152.9392855	-1	[M+HCOO]-	OXNSNGFUWQVOKD-UHFFFAOYSA-N	C2FeN2	[C-]#N.[C-]#N.[Fe+2]	NA	206.0626107
Corynebactin|C12219	881.2482588	-1	[M-H]-	RCQTVEFBFUNTGM-BDVHUIKKSA-N	C39H42N6O18	C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O	Cyclic depsipeptides	263.7018294
Corynebactin|C12219	903.2302588	-1	[M+Na-2H]-	RCQTVEFBFUNTGM-BDVHUIKKSA-N	C39H42N6O18	C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O	Cyclic depsipeptides	267.9867686
Corynebactin|C12219	927.2537588	-1	[M+HCOO]-	RCQTVEFBFUNTGM-BDVHUIKKSA-N	C39H42N6O18	C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O	Cyclic depsipeptides	272.7309682
Myxochelin A|C12220	403.1510513	-1	[M-H]-	WNBVGSNESTZACV-LBPRGKRZSA-N	C20H24N2O7	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CO)NC(=O)C2=C(C(=CC=C2)O)O	Catechols	189.6196385
Myxochelin A|C12220	425.1330513	-1	[M+Na-2H]-	WNBVGSNESTZACV-LBPRGKRZSA-N	C20H24N2O7	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CO)NC(=O)C2=C(C(=CC=C2)O)O	Catechols	190.1578894
Myxochelin A|C12220	449.1565513	-1	[M+HCOO]-	WNBVGSNESTZACV-LBPRGKRZSA-N	C20H24N2O7	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CO)NC(=O)C2=C(C(=CC=C2)O)O	Catechols	190.8904993
Myxochelin B|C12221	402.1670357	-1	[M-H]-	QTARRKFUMCSVOF-LBPRGKRZSA-N	C20H25N3O6	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CN)NC(=O)C2=C(C(=CC=C2)O)O	Salicylamides	190.0679004
Myxochelin B|C12221	424.1490357	-1	[M+Na-2H]-	QTARRKFUMCSVOF-LBPRGKRZSA-N	C20H25N3O6	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CN)NC(=O)C2=C(C(=CC=C2)O)O	Salicylamides	190.6498347
Myxochelin B|C12221	448.1725357	-1	[M+HCOO]-	QTARRKFUMCSVOF-LBPRGKRZSA-N	C20H25N3O6	C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CN)NC(=O)C2=C(C(=CC=C2)O)O	Salicylamides	191.4305899
Hydroxysanguinarine|C12222	346.0720726	-1	[M-H]-	UFHGABBBZRPRJV-UHFFFAOYSA-N	C20H13NO5	CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6	Phenanthridines and derivatives	184.7619512
Hydroxysanguinarine|C12222	368.0540726	-1	[M+Na-2H]-	UFHGABBBZRPRJV-UHFFFAOYSA-N	C20H13NO5	CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6	Phenanthridines and derivatives	183.5139743
Hydroxysanguinarine|C12222	392.0775726	-1	[M+HCOO]-	UFHGABBBZRPRJV-UHFFFAOYSA-N	C20H13NO5	CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6	Phenanthridines and derivatives	182.294227
N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6-ethanoic acid|C12223	422.1608877	-1	[M-H]-	ITTVQFYNAAJGHT-KRWDZBQOSA-N	C24H25NO6	CN1[C@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC(=C(C=C4C=C3)OC)OC)CC(=O)O	Dihydrobenzophenanthridine alkaloids	206.7966211
N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6-ethanoic acid|C12223	444.1428877	-1	[M+Na-2H]-	ITTVQFYNAAJGHT-KRWDZBQOSA-N	C24H25NO6	CN1[C@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC(=C(C=C4C=C3)OC)OC)CC(=O)O	Dihydrobenzophenanthridine alkaloids	207.0821587
N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6-ethanoic acid|C12223	468.1663877	-1	[M+HCOO]-	ITTVQFYNAAJGHT-KRWDZBQOSA-N	C24H25NO6	CN1[C@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC(=C(C=C4C=C3)OC)OC)CC(=O)O	Dihydrobenzophenanthridine alkaloids	207.5533205
N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one|C12224	378.1346729	-1	[M-H]-	OTYYIACHHIZJSL-UHFFFAOYSA-N	C22H21NO5	CN1C2=C(C=CC3=CC(=C(C=C32)OC)OC)C4=C(C1=O)C(=C(C=C4)OC)OC	Phenanthridines and derivatives	196.2932131
N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one|C12224	400.1166729	-1	[M+Na-2H]-	OTYYIACHHIZJSL-UHFFFAOYSA-N	C22H21NO5	CN1C2=C(C=CC3=CC(=C(C=C32)OC)OC)C4=C(C1=O)C(=C(C=C4)OC)OC	Phenanthridines and derivatives	196.0158025
N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one|C12224	424.1401729	-1	[M+HCOO]-	OTYYIACHHIZJSL-UHFFFAOYSA-N	C22H21NO5	CN1C2=C(C=CC3=CC(=C(C=C32)OC)OC)C4=C(C1=O)C(=C(C=C4)OC)OC	Phenanthridines and derivatives	195.865002
6-Oxochelerythrine|C12225	362.1033728	-1	[M-H]-	IHTXRYTWDARUKX-UHFFFAOYSA-N	C21H17NO5	CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC	Phenanthridines and derivatives	190.4271891
6-Oxochelerythrine|C12225	384.0853728	-1	[M+Na-2H]-	IHTXRYTWDARUKX-UHFFFAOYSA-N	C21H17NO5	CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC	Phenanthridines and derivatives	189.6577499
6-Oxochelerythrine|C12225	408.1088728	-1	[M+HCOO]-	IHTXRYTWDARUKX-UHFFFAOYSA-N	C21H17NO5	CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC	Phenanthridines and derivatives	188.9654602
Norchelerythrine|C12226	332.0928081	-1	[M-H]-	JGUNQXPMULKFNY-UHFFFAOYSA-N	C20H15NO4	COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC	Phenanthridines and derivatives	183.8598459
Norchelerythrine|C12226	354.0748081	-1	[M+Na-2H]-	JGUNQXPMULKFNY-UHFFFAOYSA-N	C20H15NO4	COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC	Phenanthridines and derivatives	182.9214357
Norchelerythrine|C12226	378.0983081	-1	[M+HCOO]-	JGUNQXPMULKFNY-UHFFFAOYSA-N	C20H15NO4	COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC	Phenanthridines and derivatives	182.0386947
Chelerythrine|C12227	347.1162832	-1	[M-H]-	LLEJIEBFSOEYIV-UHFFFAOYSA-N	C21H18NO4	C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5	Quaternary benzophenanthridine alkaloids	190.2778525
Chelerythrine|C12227	369.0982832	-1	[M+Na-2H]-	LLEJIEBFSOEYIV-UHFFFAOYSA-N	C21H18NO4	C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5	Quaternary benzophenanthridine alkaloids	189.8770161
Chelerythrine|C12227	393.1217832	-1	[M+HCOO]-	LLEJIEBFSOEYIV-UHFFFAOYSA-N	C21H18NO4	C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5	Quaternary benzophenanthridine alkaloids	189.5845806
Sanguilutine|C12228	393.1581481	-1	[M-H]-	QXVJDCUNQFSDBQ-UHFFFAOYSA-N	C23H24NO5	C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC(=C(C=C42)OC)OC	Quaternary benzophenanthridine alkaloids	201.4526508
Sanguilutine|C12228	415.1401481	-1	[M+Na-2H]-	QXVJDCUNQFSDBQ-UHFFFAOYSA-N	C23H24NO5	C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC(=C(C=C42)OC)OC	Quaternary benzophenanthridine alkaloids	201.8513535
Sanguilutine|C12228	439.1636481	-1	[M+HCOO]-	QXVJDCUNQFSDBQ-UHFFFAOYSA-N	C23H24NO5	C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC(=C(C=C42)OC)OC	Quaternary benzophenanthridine alkaloids	202.4398192
Chelilutine|C12229	377.1268479	-1	[M-H]-	LZJHNXHYKRKCDZ-UHFFFAOYSA-N	C22H20NO5	C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5	Quaternary benzophenanthridine alkaloids	196.588505
Chelilutine|C12229	399.1088479	-1	[M+Na-2H]-	LZJHNXHYKRKCDZ-UHFFFAOYSA-N	C22H20NO5	C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5	Quaternary benzophenanthridine alkaloids	196.4627382
Chelilutine|C12229	423.1323479	-1	[M+HCOO]-	LZJHNXHYKRKCDZ-UHFFFAOYSA-N	C22H20NO5	C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5	Quaternary benzophenanthridine alkaloids	196.4751378
Sanguirubine|C12230	377.1268479	-1	[M-H]-	FUAPOWMHFINSMM-UHFFFAOYSA-N	C22H20NO5	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC(=C(C=C5C=C4)OC)OC)OC)OCO3	Quaternary benzophenanthridine alkaloids	196.588505
Sanguirubine|C12230	399.1088479	-1	[M+Na-2H]-	FUAPOWMHFINSMM-UHFFFAOYSA-N	C22H20NO5	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC(=C(C=C5C=C4)OC)OC)OC)OCO3	Quaternary benzophenanthridine alkaloids	196.4627382
Sanguirubine|C12230	423.1323479	-1	[M+HCOO]-	FUAPOWMHFINSMM-UHFFFAOYSA-N	C22H20NO5	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC(=C(C=C5C=C4)OC)OC)OC)OCO3	Quaternary benzophenanthridine alkaloids	196.4751378
Anhalamine|C12231	208.0978935	-1	[M-H]-	DVQVXTPSJBCBJI-UHFFFAOYSA-N	C11H15NO3	COC1=C(C(=C2CNCCC2=C1)O)OC	Tetrahydroisoquinolines	148.9972294
Anhalamine|C12231	230.0798935	-1	[M+Na-2H]-	DVQVXTPSJBCBJI-UHFFFAOYSA-N	C11H15NO3	COC1=C(C(=C2CNCCC2=C1)O)OC	Tetrahydroisoquinolines	149.3621231
Anhalamine|C12231	254.1033935	-1	[M+HCOO]-	DVQVXTPSJBCBJI-UHFFFAOYSA-N	C11H15NO3	COC1=C(C(=C2CNCCC2=C1)O)OC	Tetrahydroisoquinolines	149.8552344
Sanguinine|C12232	272.1291936	-1	[M-H]-	OYSGWKOGUVOGFQ-RBOXIYTFSA-N	C16H19NO3	CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)O)O	Galanthamine-type amaryllidaceae alkaloids	169.6979465
Sanguinine|C12232	294.1111936	-1	[M+Na-2H]-	OYSGWKOGUVOGFQ-RBOXIYTFSA-N	C16H19NO3	CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)O)O	Galanthamine-type amaryllidaceae alkaloids	169.2974281
Sanguinine|C12232	318.1346936	-1	[M+HCOO]-	OYSGWKOGUVOGFQ-RBOXIYTFSA-N	C16H19NO3	CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)O)O	Galanthamine-type amaryllidaceae alkaloids	168.9816702
Lycoramine|C12233	288.1604938	-1	[M-H]-	GJRMHIXYLGOZSE-JDFRZJQESA-N	C17H23NO3	CN1CC[C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O	Galanthamine-type amaryllidaceae alkaloids	175.2461832
Lycoramine|C12233	310.1424938	-1	[M+Na-2H]-	GJRMHIXYLGOZSE-JDFRZJQESA-N	C17H23NO3	CN1CC[C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O	Galanthamine-type amaryllidaceae alkaloids	175.0775687
Lycoramine|C12233	334.1659938	-1	[M+HCOO]-	GJRMHIXYLGOZSE-JDFRZJQESA-N	C17H23NO3	CN1CC[C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O	Galanthamine-type amaryllidaceae alkaloids	175.0210396
Epinorlycoramine|C12234	274.1448437	-1	[M-H]-	LBIHNERKYNXGRF-FFSVYQOJSA-N	C16H21NO3	COC1=C2C3=C(CNCC[C@]34CC[C@H](C[C@@H]4O2)O)C=C1	Galanthamine-type amaryllidaceae alkaloids	170.8803306
Epinorlycoramine|C12234	296.1268437	-1	[M+Na-2H]-	LBIHNERKYNXGRF-FFSVYQOJSA-N	C16H21NO3	COC1=C2C3=C(CNCC[C@]34CC[C@H](C[C@@H]4O2)O)C=C1	Galanthamine-type amaryllidaceae alkaloids	170.595881
Epinorlycoramine|C12234	320.1503437	-1	[M+HCOO]-	LBIHNERKYNXGRF-FFSVYQOJSA-N	C16H21NO3	COC1=C2C3=C(CNCC[C@]34CC[C@H](C[C@@H]4O2)O)C=C1	Galanthamine-type amaryllidaceae alkaloids	170.4085563
Assoanine|C12235	266.1186289	-1	[M-H]-	JSGDAMUNBMFHFH-UHFFFAOYSA-N	C17H17NO2	COC1=C(C=C2C(=C1)CN3CCC4=CC=CC2=C43)OC	Phenanthridines and derivatives	170.4517994
Assoanine|C12235	288.1006289	-1	[M+Na-2H]-	JSGDAMUNBMFHFH-UHFFFAOYSA-N	C17H17NO2	COC1=C(C=C2C(=C1)CN3CCC4=CC=CC2=C43)OC	Phenanthridines and derivatives	169.7255314
Assoanine|C12235	312.1241289	-1	[M+HCOO]-	JSGDAMUNBMFHFH-UHFFFAOYSA-N	C17H17NO2	COC1=C(C=C2C(=C1)CN3CCC4=CC=CC2=C43)OC	Phenanthridines and derivatives	169.0558534
Oxoassoanine|C12236	280.0978935	-1	[M-H]-	PENHARRUWVHIOQ-UHFFFAOYSA-N	C17H15NO3	COC1=C(C=C2C(=C1)C3=C4C(=CC=C3)CCN4C2=O)OC	Phenanthridines and derivatives	171.4352649
Oxoassoanine|C12236	302.0798935	-1	[M+Na-2H]-	PENHARRUWVHIOQ-UHFFFAOYSA-N	C17H15NO3	COC1=C(C=C2C(=C1)C3=C4C(=CC=C3)CCN4C2=O)OC	Phenanthridines and derivatives	170.5988092
Oxoassoanine|C12236	326.1033935	-1	[M+HCOO]-	PENHARRUWVHIOQ-UHFFFAOYSA-N	C17H15NO3	COC1=C(C=C2C(=C1)C3=C4C(=CC=C3)CCN4C2=O)OC	Phenanthridines and derivatives	169.8104783
2-O-Acetylpseudolycorine|C12237	330.1346729	-1	[M-H]-	GLXYETATWBSVGO-WNRNVDISSA-N	C18H21NO5	CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)O	Phenanthridines and derivatives	182.3408287
2-O-Acetylpseudolycorine|C12237	352.1166729	-1	[M+Na-2H]-	GLXYETATWBSVGO-WNRNVDISSA-N	C18H21NO5	CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)O	Phenanthridines and derivatives	182.1907188
2-O-Acetylpseudolycorine|C12237	376.1401729	-1	[M+HCOO]-	GLXYETATWBSVGO-WNRNVDISSA-N	C18H21NO5	CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)O	Phenanthridines and derivatives	182.1659418
Papyramine|C12238	316.1554084	-1	[M-H]-	JFWCEOZJEWNPOW-GQOQCBKBSA-N	C18H23NO4	CO[C@H]1CC2[C@]3(CCN2C(C4=CC(=C(C=C43)OC)OC)O)C=C1	Phenanthridines and derivatives	181.1616233
Papyramine|C12238	338.1374084	-1	[M+Na-2H]-	JFWCEOZJEWNPOW-GQOQCBKBSA-N	C18H23NO4	CO[C@H]1CC2[C@]3(CCN2C(C4=CC(=C(C=C43)OC)OC)O)C=C1	Phenanthridines and derivatives	181.1040908
Papyramine|C12238	362.1609084	-1	[M+HCOO]-	JFWCEOZJEWNPOW-GQOQCBKBSA-N	C18H23NO4	CO[C@H]1CC2[C@]3(CCN2C(C4=CC(=C(C=C43)OC)OC)O)C=C1	Phenanthridines and derivatives	181.1771771
9-O-Demethyl-2alpha-hydroxyhomolycorine|C12239	316.1190229	-1	[M-H]-	QOGSPMDZSUNSAJ-ARLBYUKCSA-N	C17H19NO5	CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)O)O	Homolycorine-type amaryllidaceae alkaloids	178.5739599
9-O-Demethyl-2alpha-hydroxyhomolycorine|C12239	338.1010229	-1	[M+Na-2H]-	QOGSPMDZSUNSAJ-ARLBYUKCSA-N	C17H19NO5	CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)O)O	Homolycorine-type amaryllidaceae alkaloids	178.2433466
9-O-Demethyl-2alpha-hydroxyhomolycorine|C12239	362.1245229	-1	[M+HCOO]-	QOGSPMDZSUNSAJ-ARLBYUKCSA-N	C17H19NO5	CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)O)O	Homolycorine-type amaryllidaceae alkaloids	178.0157044
Dubiusine|C12240	444.166367	-1	[M-H]-	FBWQZJWDTGIERI-MIYFKOFASA-N	C23H27NO8	CC(CC(=O)OC1=C(C=C2C(=C1)[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)C)OC(=O)C)OC2=O)OC)O	Homolycorine-type amaryllidaceae alkaloids	204.5670475
Dubiusine|C12240	466.148367	-1	[M+Na-2H]-	FBWQZJWDTGIERI-MIYFKOFASA-N	C23H27NO8	CC(CC(=O)OC1=C(C=C2C(=C1)[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)C)OC(=O)C)OC2=O)OC)O	Homolycorine-type amaryllidaceae alkaloids	205.3361684
Dubiusine|C12240	490.171867	-1	[M+HCOO]-	FBWQZJWDTGIERI-MIYFKOFASA-N	C23H27NO8	CC(CC(=O)OC1=C(C=C2C(=C1)[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)C)OC(=O)C)OC2=O)OC)O	Homolycorine-type amaryllidaceae alkaloids	206.3303561
O-Methyllycorenine|C12241	330.1710585	-1	[M-H]-	ABEASKLJNCROIZ-AXUOBQJMSA-N	C19H25NO4	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)OC)OC)OC	Homolycorine-type amaryllidaceae alkaloids	186.7665914
O-Methyllycorenine|C12241	352.1530585	-1	[M+Na-2H]-	ABEASKLJNCROIZ-AXUOBQJMSA-N	C19H25NO4	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)OC)OC)OC	Homolycorine-type amaryllidaceae alkaloids	186.7593283
O-Methyllycorenine|C12241	376.1765585	-1	[M+HCOO]-	ABEASKLJNCROIZ-AXUOBQJMSA-N	C19H25NO4	CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)OC)OC)OC	Homolycorine-type amaryllidaceae alkaloids	186.8909754
Chelidonine|C12242	352.1190229	-1	[M-H]-	GHKISGDRQRSCII-ZOCIIQOWSA-N	C20H19NO5	CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6	Hexahydrobenzophenanthridine alkaloids	189.1569877
Chelidonine|C12242	374.1010229	-1	[M+Na-2H]-	GHKISGDRQRSCII-ZOCIIQOWSA-N	C20H19NO5	CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6	Hexahydrobenzophenanthridine alkaloids	188.5770187
Chelidonine|C12242	398.1245229	-1	[M+HCOO]-	GHKISGDRQRSCII-ZOCIIQOWSA-N	C20H19NO5	CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6	Hexahydrobenzophenanthridine alkaloids	188.0891547
(+/-)-gamma-Lycorane|C12243	256.134279	-1	[M-H]-	UPCSAMZZCYKRAB-BKSIRQEFSA-N	C16H19NO2	C1C[C@@H]2CCN3[C@@H]2C(C1)C4=CC5=C(C=C4C3)OCO5	Lycorine-type amaryllidaceae alkaloids	169.8793325
(+/-)-gamma-Lycorane|C12243	278.116279	-1	[M+Na-2H]-	UPCSAMZZCYKRAB-BKSIRQEFSA-N	C16H19NO2	C1C[C@@H]2CCN3[C@@H]2C(C1)C4=CC5=C(C=C4C3)OCO5	Lycorine-type amaryllidaceae alkaloids	169.2787102
(+/-)-gamma-Lycorane|C12243	302.139779	-1	[M+HCOO]-	UPCSAMZZCYKRAB-BKSIRQEFSA-N	C16H19NO2	C1C[C@@H]2CCN3[C@@H]2C(C1)C4=CC5=C(C=C4C3)OCO5	Lycorine-type amaryllidaceae alkaloids	168.7444585
3-Buten-1-amine|C12244	70.06619936	-1	[M-H]-	ASVKKRLMJCWVQF-UHFFFAOYSA-N	C4H9N	C=CCCN	Monoalkylamines	133.578337
3-Buten-1-amine|C12244	92.04819936	-1	[M+Na-2H]-	ASVKKRLMJCWVQF-UHFFFAOYSA-N	C4H9N	C=CCCN	Monoalkylamines	139.1269148
3-Buten-1-amine|C12244	116.0716994	-1	[M+HCOO]-	ASVKKRLMJCWVQF-UHFFFAOYSA-N	C4H9N	C=CCCN	Monoalkylamines	145.2200809
Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate|C12245	196.0727413	-1	[M-H]-	RYZCYLNZNIEFLI-UHFFFAOYSA-N	C8H11N3O3	COC(=O)C1=NN=C(O1)NCCC=C	Secondary alkylarylamines	144.6811445
Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate|C12245	218.0547413	-1	[M+Na-2H]-	RYZCYLNZNIEFLI-UHFFFAOYSA-N	C8H11N3O3	COC(=O)C1=NN=C(O1)NCCC=C	Secondary alkylarylamines	145.4589074
Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate|C12245	242.0782413	-1	[M+HCOO]-	RYZCYLNZNIEFLI-UHFFFAOYSA-N	C8H11N3O3	COC(=O)C1=NN=C(O1)NCCC=C	Secondary alkylarylamines	146.3932479
Protorifamycin I|C12246	638.297047	-1	[M-H]-	DWSNNJANRGBGNU-SMGNAMCTSA-N	C35H45NO10	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C=C3C2=O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)/C	Naphthoquinones	256.8964125
Protorifamycin I|C12246	660.279047	-1	[M+Na-2H]-	DWSNNJANRGBGNU-SMGNAMCTSA-N	C35H45NO10	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C=C3C2=O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)/C	Naphthoquinones	261.2100692
Protorifamycin I|C12246	684.302547	-1	[M+HCOO]-	DWSNNJANRGBGNU-SMGNAMCTSA-N	C35H45NO10	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C=C3C2=O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)/C	Naphthoquinones	266.0668144
Rifamycin W|C12247	654.2919616	-1	[M-H]-	PHKOJKSYBBXXED-OCENJLCRSA-N	C35H45NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)/C	Macrolactams	259.8723479
Rifamycin W|C12247	676.2739616	-1	[M+Na-2H]-	PHKOJKSYBBXXED-OCENJLCRSA-N	C35H45NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)/C	Macrolactams	264.3048664
Rifamycin W|C12247	700.2974616	-1	[M+HCOO]-	PHKOJKSYBBXXED-OCENJLCRSA-N	C35H45NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)/C	Macrolactams	269.2876783
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate|C12248	201.0265193	-1	[M-H]-	WHKYNCPIXMNTRQ-UHFFFAOYSA-N	C5H6N4O5	C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N	Alpha amino acids and derivatives	134.1915984
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate|C12248	223.0085193	-1	[M+Na-2H]-	WHKYNCPIXMNTRQ-UHFFFAOYSA-N	C5H6N4O5	C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N	Alpha amino acids and derivatives	134.6568378
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate|C12248	247.0320193	-1	[M+HCOO]-	WHKYNCPIXMNTRQ-UHFFFAOYSA-N	C5H6N4O5	C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N	Alpha amino acids and derivatives	135.2371493
Kaempferol 3-O-glucoside|C12249	447.0932616	-1	[M-H]-	JPUKWEQWGBDDQB-QSOFNFLRSA-N	C21H20O11	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Flavonoid-3-O-glycosides	199.6625881
Kaempferol 3-O-glucoside|C12249	469.0752616	-1	[M+Na-2H]-	JPUKWEQWGBDDQB-QSOFNFLRSA-N	C21H20O11	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Flavonoid-3-O-glycosides	199.9576344
Kaempferol 3-O-glucoside|C12249	493.0987616	-1	[M+HCOO]-	JPUKWEQWGBDDQB-QSOFNFLRSA-N	C21H20O11	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Flavonoid-3-O-glycosides	200.4358231
Anhydrolycorinone|C12250	264.0665933	-1	[M-H]-	UJOHABFHKQHIKS-UHFFFAOYSA-N	C16H11NO3	C1CN2C3=C(C=CC=C31)C4=CC5=C(C=C4C2=O)OCO5	Phenanthridines and derivatives	165.6749747
Anhydrolycorinone|C12250	286.0485933	-1	[M+Na-2H]-	UJOHABFHKQHIKS-UHFFFAOYSA-N	C16H11NO3	C1CN2C3=C(C=CC=C31)C4=CC5=C(C=C4C2=O)OCO5	Phenanthridines and derivatives	164.4160775
Anhydrolycorinone|C12250	310.0720933	-1	[M+HCOO]-	UJOHABFHKQHIKS-UHFFFAOYSA-N	C16H11NO3	C1CN2C3=C(C=CC=C31)C4=CC5=C(C=C4C2=O)OCO5	Phenanthridines and derivatives	163.1596442
2-Iodo-6-methoxyphenol|C12251	248.9417775	-1	[M-H]-	WPCCNGLWDCQRSM-UHFFFAOYSA-N	C7H7IO2	COC1=C(C(=CC=C1)I)O	Methoxyphenols	138.1047591
2-Iodo-6-methoxyphenol|C12251	270.9237775	-1	[M+Na-2H]-	WPCCNGLWDCQRSM-UHFFFAOYSA-N	C7H7IO2	COC1=C(C(=CC=C1)I)O	Methoxyphenols	140.1390607
2-Iodo-6-methoxyphenol|C12251	294.9472775	-1	[M+HCOO]-	WPCCNGLWDCQRSM-UHFFFAOYSA-N	C7H7IO2	COC1=C(C(=CC=C1)I)O	Methoxyphenols	142.4282462
2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide|C12252	378.0346203	-1	[M-H]-	CRZBVPSGSPBXEZ-UHFFFAOYSA-N	C17H18BrNO4	CN(CCC1=CC=C(C=C1)O)C(=O)C2=CC(=C(C=C2Br)OC)O	Norbelladine-type amaryllidaceae alkaloids	180.7956538
2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide|C12252	400.0166203	-1	[M+Na-2H]-	CRZBVPSGSPBXEZ-UHFFFAOYSA-N	C17H18BrNO4	CN(CCC1=CC=C(C=C1)O)C(=O)C2=CC(=C(C=C2Br)OC)O	Norbelladine-type amaryllidaceae alkaloids	181.0414939
2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide|C12252	424.0401203	-1	[M+HCOO]-	CRZBVPSGSPBXEZ-UHFFFAOYSA-N	C17H18BrNO4	CN(CCC1=CC=C(C=C1)O)C(=O)C2=CC(=C(C=C2Br)OC)O	Norbelladine-type amaryllidaceae alkaloids	181.4432902
Norsanguinine|C12253	258.1135435	-1	[M-H]-	UAJBMQOTHJIJOI-WBIUFABUSA-N	C15H17NO3	C1CNCC2=C3[C@@]14C=C[C@@H](C[C@@H]4OC3=C(C=C2)O)O	Galanthamine-type amaryllidaceae alkaloids	164.6609578
Norsanguinine|C12253	280.0955435	-1	[M+Na-2H]-	UAJBMQOTHJIJOI-WBIUFABUSA-N	C15H17NO3	C1CNCC2=C3[C@@]14C=C[C@@H](C[C@@H]4OC3=C(C=C2)O)O	Galanthamine-type amaryllidaceae alkaloids	164.1581675
Norsanguinine|C12253	304.1190435	-1	[M+HCOO]-	UAJBMQOTHJIJOI-WBIUFABUSA-N	C15H17NO3	C1CNCC2=C3[C@@]14C=C[C@@H](C[C@@H]4OC3=C(C=C2)O)O	Galanthamine-type amaryllidaceae alkaloids	163.7248115
(+)-Plicamine|C12254	461.1717868	-1	[M-H]-	SWPVBBHHDCMHLN-IRJLPVGZSA-N	C26H26N2O6	CN1[C@H]2C[C@H](C=C[C@@]23[C@@H](C1=O)N(C(=O)C4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC	Isoquinolones and derivatives	205.4782981
(+)-Plicamine|C12254	483.1537868	-1	[M+Na-2H]-	SWPVBBHHDCMHLN-IRJLPVGZSA-N	C26H26N2O6	CN1[C@H]2C[C@H](C=C[C@@]23[C@@H](C1=O)N(C(=O)C4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC	Isoquinolones and derivatives	205.9830795
(+)-Plicamine|C12254	507.1772868	-1	[M+HCOO]-	SWPVBBHHDCMHLN-IRJLPVGZSA-N	C26H26N2O6	CN1[C@H]2C[C@H](C=C[C@@]23[C@@H](C1=O)N(C(=O)C4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC	Isoquinolones and derivatives	206.6891872
7-Deoxypancratistatin|C12255	308.0775519	-1	[M-H]-	GVGWJJOWWDRYOF-DZDPUUJWSA-N	C14H15NO7	C1OC2=C(O1)C=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	170.2022734
7-Deoxypancratistatin|C12255	330.0595519	-1	[M+Na-2H]-	GVGWJJOWWDRYOF-DZDPUUJWSA-N	C14H15NO7	C1OC2=C(O1)C=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	169.5383192
7-Deoxypancratistatin|C12255	354.0830519	-1	[M+HCOO]-	GVGWJJOWWDRYOF-DZDPUUJWSA-N	C14H15NO7	C1OC2=C(O1)C=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	168.9392034
(+)-2,7-Dideoxypancratistatin|C12256	292.0826373	-1	[M-H]-	DAJUDMPFTLBNMJ-SVUNVAICSA-N	C14H15NO6	C1[C@@H]([C@H]2[C@H]([C@@H]([C@@H]1O)O)NC(=O)C3=CC4=C(C=C23)OCO4)O	Phenanthridines and derivatives	168.2873357
(+)-2,7-Dideoxypancratistatin|C12256	314.0646373	-1	[M+Na-2H]-	DAJUDMPFTLBNMJ-SVUNVAICSA-N	C14H15NO6	C1[C@@H]([C@H]2[C@H]([C@@H]([C@@H]1O)O)NC(=O)C3=CC4=C(C=C23)OCO4)O	Phenanthridines and derivatives	167.629397
(+)-2,7-Dideoxypancratistatin|C12256	338.0881373	-1	[M+HCOO]-	DAJUDMPFTLBNMJ-SVUNVAICSA-N	C14H15NO6	C1[C@@H]([C@H]2[C@H]([C@@H]([C@@H]1O)O)NC(=O)C3=CC4=C(C=C23)OCO4)O	Phenanthridines and derivatives	167.0339342
Homochelidonine|C12257	368.150323	-1	[M-H]-	MADYLZJCRKUBIK-RYGJVYDSSA-N	C21H23NO5	CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5	Hexahydrobenzophenanthridine alkaloids	193.8837143
Homochelidonine|C12257	390.132323	-1	[M+Na-2H]-	MADYLZJCRKUBIK-RYGJVYDSSA-N	C21H23NO5	CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5	Hexahydrobenzophenanthridine alkaloids	193.8157501
Homochelidonine|C12257	414.155823	-1	[M+HCOO]-	MADYLZJCRKUBIK-RYGJVYDSSA-N	C21H23NO5	CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5	Hexahydrobenzophenanthridine alkaloids	193.8913361
Arnottin II|C12258	365.0666529	-1	[M-H]-	JEHSMJTYFMMHKE-HXUWFJFHSA-N	C20H14O7	COC1=C(C2=C(C=C1)[C@@]3(C=CC4=CC5=C(C=C4C3=O)OCO5)OC2=O)OC	Benzofuranones	188.0586188
Arnottin II|C12258	387.0486529	-1	[M+Na-2H]-	JEHSMJTYFMMHKE-HXUWFJFHSA-N	C20H14O7	COC1=C(C2=C(C=C1)[C@@]3(C=CC4=CC5=C(C=C4C3=O)OCO5)OC2=O)OC	Benzofuranones	187.3562727
Arnottin II|C12258	411.0721529	-1	[M+HCOO]-	JEHSMJTYFMMHKE-HXUWFJFHSA-N	C20H14O7	COC1=C(C2=C(C=C1)[C@@]3(C=CC4=CC5=C(C=C4C3=O)OCO5)OC2=O)OC	Benzofuranones	186.7350108
(+)-Sceletium A4|C12259	323.1764782	-1	[M-H]-	VDUITLSRHOBYKB-PMACEKPBSA-N	C20H24N2O2	CN1CC[C@]2([C@@H]1C3=C(CC2)N=CC=C3)C4=CC(=C(C=C4)OC)OC	Phenylquinolines	187.0665974
(+)-Sceletium A4|C12259	345.1584782	-1	[M+Na-2H]-	VDUITLSRHOBYKB-PMACEKPBSA-N	C20H24N2O2	CN1CC[C@]2([C@@H]1C3=C(CC2)N=CC=C3)C4=CC(=C(C=C4)OC)OC	Phenylquinolines	186.9434612
(+)-Sceletium A4|C12259	369.1819782	-1	[M+HCOO]-	VDUITLSRHOBYKB-PMACEKPBSA-N	C20H24N2O2	CN1CC[C@]2([C@@H]1C3=C(CC2)N=CC=C3)C4=CC(=C(C=C4)OC)OC	Phenylquinolines	186.9521619
(-)-Tortuosamine|C12260	325.1921283	-1	[M-H]-	QFRVOGLOHJOHAY-HXUWFJFHSA-N	C20H26N2O2	CNCC[C@@]1(CCC2=C(C1)C=CC=N2)C3=CC(=C(C=C3)OC)OC	Phenylquinolines	186.987689
(-)-Tortuosamine|C12260	347.1741283	-1	[M+Na-2H]-	QFRVOGLOHJOHAY-HXUWFJFHSA-N	C20H26N2O2	CNCC[C@@]1(CCC2=C(C1)C=CC=N2)C3=CC(=C(C=C3)OC)OC	Phenylquinolines	187.1294634
(-)-Tortuosamine|C12260	371.1976283	-1	[M+HCOO]-	QFRVOGLOHJOHAY-HXUWFJFHSA-N	C20H26N2O2	CNCC[C@@]1(CCC2=C(C1)C=CC=N2)C3=CC(=C(C=C3)OC)OC	Phenylquinolines	187.4280155
2,3,4-Trioxycyclopentanone|C12261	285.1527361	-1	[M-H]-	KXGMFTLLBZTKAO-UTUOFQBUSA-N	C14H26O4Si	CC1(O[C@H]2[C@@H](CC(=O)[C@H]2O1)O[Si](C)(C)C(C)(C)C)C	Ketals	165.8954953
2,3,4-Trioxycyclopentanone|C12261	307.1347361	-1	[M+Na-2H]-	KXGMFTLLBZTKAO-UTUOFQBUSA-N	C14H26O4Si	CC1(O[C@H]2[C@@H](CC(=O)[C@H]2O1)O[Si](C)(C)C(C)(C)C)C	Ketals	166.3117735
2,3,4-Trioxycyclopentanone|C12261	331.1582361	-1	[M+HCOO]-	KXGMFTLLBZTKAO-UTUOFQBUSA-N	C14H26O4Si	CC1(O[C@H]2[C@@H](CC(=O)[C@H]2O1)O[Si](C)(C)C(C)(C)C)C	Ketals	166.8814747
4,4-Disubstituted cyclohexenone|C12262	346.1659731	-1	[M-H]-	CKDCKFZTWLVMGR-LJQANCHMSA-N	C19H25NO5	CN(CC[C@@]1(CCC(=O)C=C1)C2=CC(=C(C=C2)OC)OC)C(=O)OC	Dimethoxybenzenes	187.0731946
4,4-Disubstituted cyclohexenone|C12262	368.1479731	-1	[M+Na-2H]-	CKDCKFZTWLVMGR-LJQANCHMSA-N	C19H25NO5	CN(CC[C@@]1(CCC(=O)C=C1)C2=CC(=C(C=C2)OC)OC)C(=O)OC	Dimethoxybenzenes	187.5326135
4,4-Disubstituted cyclohexenone|C12262	392.1714731	-1	[M+HCOO]-	CKDCKFZTWLVMGR-LJQANCHMSA-N	C19H25NO5	CN(CC[C@@]1(CCC(=O)C=C1)C2=CC(=C(C=C2)OC)OC)C(=O)OC	Dimethoxybenzenes	188.1751706
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene|C12263	219.1026445	-1	[M-H]-	LLOQMOYWWWKULV-VQHVLOKHSA-N	C13H16O3	COC1=C(C=C(C=C1)/C=C/OCC=C)OC	Dimethoxybenzenes	154.0823045
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene|C12263	241.0846445	-1	[M+Na-2H]-	LLOQMOYWWWKULV-VQHVLOKHSA-N	C13H16O3	COC1=C(C=C(C=C1)/C=C/OCC=C)OC	Dimethoxybenzenes	154.5871343
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene|C12263	265.1081445	-1	[M+HCOO]-	LLOQMOYWWWKULV-VQHVLOKHSA-N	C13H16O3	COC1=C(C=C(C=C1)/C=C/OCC=C)OC	Dimethoxybenzenes	155.2406154
6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid|C12264	221.0455235	-1	[M-H]-	VMSMVFCULXKAAA-NSCUHMNNSA-N	C11H10O5	CO/C=C/C1=CC2=C(C=C1C(=O)O)OCO2	Benzodioxoles	148.3197174
6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid|C12264	243.0275235	-1	[M+Na-2H]-	VMSMVFCULXKAAA-NSCUHMNNSA-N	C11H10O5	CO/C=C/C1=CC2=C(C=C1C(=O)O)OCO2	Benzodioxoles	148.3463609
6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid|C12264	267.0510235	-1	[M+HCOO]-	VMSMVFCULXKAAA-NSCUHMNNSA-N	C11H10O5	CO/C=C/C1=CC2=C(C=C1C(=O)O)OCO2	Benzodioxoles	148.4705325
N-Methyl-D-aspartic acid|C12269	146.0458578	-1	[M-H]-	HOKKHZGPKSLGJE-GSVOUGTGSA-N	C5H9NO4	CN[C@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	127.1605166
N-Methyl-D-aspartic acid|C12269	168.0278578	-1	[M+Na-2H]-	HOKKHZGPKSLGJE-GSVOUGTGSA-N	C5H9NO4	CN[C@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	129.4476606
N-Methyl-D-aspartic acid|C12269	192.0513578	-1	[M+HCOO]-	HOKKHZGPKSLGJE-GSVOUGTGSA-N	C5H9NO4	CN[C@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	132.004328
N-Acetylaspartylglutamate|C12270	303.0833656	-1	[M-H]-	OPVPGKGADVGKTG-BQBZGAKWSA-N	C11H16N2O8	CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Dipeptides	164.8435959
N-Acetylaspartylglutamate|C12270	325.0653656	-1	[M+Na-2H]-	OPVPGKGADVGKTG-BQBZGAKWSA-N	C11H16N2O8	CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Dipeptides	165.0260765
N-Acetylaspartylglutamate|C12270	349.0888656	-1	[M+HCOO]-	OPVPGKGADVGKTG-BQBZGAKWSA-N	C11H16N2O8	CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	Dipeptides	165.3390148
N-Arachidonyl dopamine|C12271	438.3013445	-1	[M-H]-	MVVPIAAVGAWJNQ-DOFZRALJSA-N	C28H41NO3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(=C(C=C1)O)O	N-acyldopamines	210.3251578
N-Arachidonyl dopamine|C12271	460.2833445	-1	[M+Na-2H]-	MVVPIAAVGAWJNQ-DOFZRALJSA-N	C28H41NO3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(=C(C=C1)O)O	N-acyldopamines	213.3038457
N-Arachidonyl dopamine|C12271	484.3068445	-1	[M+HCOO]-	MVVPIAAVGAWJNQ-DOFZRALJSA-N	C28H41NO3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(=C(C=C1)O)O	N-acyldopamines	216.7335968
N-Oleoyl dopamine|C12272	416.3169946	-1	[M-H]-	QQBPLXNESPTPNU-KTKRTIGZSA-N	C26H43NO3	CCCCCCCC/C=C\CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O	N-acyldopamines	204.441036
N-Oleoyl dopamine|C12272	438.2989946	-1	[M+Na-2H]-	QQBPLXNESPTPNU-KTKRTIGZSA-N	C26H43NO3	CCCCCCCC/C=C\CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O	N-acyldopamines	207.221339
N-Oleoyl dopamine|C12272	462.3224946	-1	[M+HCOO]-	QQBPLXNESPTPNU-KTKRTIGZSA-N	C26H43NO3	CCCCCCCC/C=C\CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O	N-acyldopamines	210.4335182
Calcium pantothenate|C12276	475.1609865	-1	[M-H]-	FAPWYRCQGJNNSJ-UBKPKTQASA-L	C18H32CaN2O10	CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2]	NA	198.8476269
Calcium pantothenate|C12276	497.1429865	-1	[M+Na-2H]-	FAPWYRCQGJNNSJ-UBKPKTQASA-L	C18H32CaN2O10	CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2]	NA	200.3387067
Calcium pantothenate|C12276	521.1664865	-1	[M+HCOO]-	FAPWYRCQGJNNSJ-UBKPKTQASA-L	C18H32CaN2O10	CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2]	NA	202.1026581
Calcium hydroxide|C12277	72.9607703	-1	[M-H]-	AXCZMVOFGPJBDE-UHFFFAOYSA-L	CaH2O2	[OH-].[OH-].[Ca+2]	NA	334.0062435
Calcium hydroxide|C12277	94.9427703	-1	[M+Na-2H]-	AXCZMVOFGPJBDE-UHFFFAOYSA-L	CaH2O2	[OH-].[OH-].[Ca+2]	NA	346.226327
Calcium hydroxide|C12277	118.9662703	-1	[M+HCOO]-	AXCZMVOFGPJBDE-UHFFFAOYSA-L	CaH2O2	[OH-].[OH-].[Ca+2]	NA	359.5249541
Copper gluconate|C12278	452.0232531	-1	[M-H]-	OCUCCJIRFHNWBP-IYEMJOQQSA-L	C12H22CuO14	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cu+2]	NA	176.7312181
Copper gluconate|C12278	474.0052531	-1	[M+Na-2H]-	OCUCCJIRFHNWBP-IYEMJOQQSA-L	C12H22CuO14	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cu+2]	NA	177.5897665
Copper gluconate|C12278	498.0287531	-1	[M+HCOO]-	OCUCCJIRFHNWBP-IYEMJOQQSA-L	C12H22CuO14	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cu+2]	NA	178.6570936
Methyl acetyl ricinoleate|C12280	353.26971	-1	[M-H]-	CMOYPQWMTBSLJK-KAMYIIQDSA-N	C21H38O4	CCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC(=O)C	Fatty alcohol esters	193.5259112
Methyl acetyl ricinoleate|C12280	375.25171	-1	[M+Na-2H]-	CMOYPQWMTBSLJK-KAMYIIQDSA-N	C21H38O4	CCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC(=O)C	Fatty alcohol esters	195.6160682
Methyl acetyl ricinoleate|C12280	399.27521	-1	[M+HCOO]-	CMOYPQWMTBSLJK-KAMYIIQDSA-N	C21H38O4	CCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC(=O)C	Fatty alcohol esters	198.0693999
Saccharin|C12283	181.9917141	-1	[M-H]-	CVHZOJJKTDOEJC-UHFFFAOYSA-N	C7H5NO3S	C1=CC=C2C(=C1)C(=O)NS2(=O)=O	Benzothiazoles	130.6027867
Saccharin|C12283	203.9737141	-1	[M+Na-2H]-	CVHZOJJKTDOEJC-UHFFFAOYSA-N	C7H5NO3S	C1=CC=C2C(=C1)C(=O)NS2(=O)=O	Benzothiazoles	131.2068339
Saccharin|C12283	227.9972141	-1	[M+HCOO]-	CVHZOJJKTDOEJC-UHFFFAOYSA-N	C7H5NO3S	C1=CC=C2C(=C1)C(=O)NS2(=O)=O	Benzothiazoles	131.9377019
Saccharin sodium anhydrous|C12284	203.9736583	-1	[M-H]-	WINXNKPZLFISPD-UHFFFAOYSA-M	C7H4NNaO3S	C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]	NA	128.3971944
Saccharin sodium anhydrous|C12284	225.9556583	-1	[M+Na-2H]-	WINXNKPZLFISPD-UHFFFAOYSA-M	C7H4NNaO3S	C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]	NA	129.0298633
Saccharin sodium anhydrous|C12284	249.9791583	-1	[M+HCOO]-	WINXNKPZLFISPD-UHFFFAOYSA-M	C7H4NNaO3S	C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]	NA	129.7924584
Sucralose|C12285	395.0072508	-1	[M-H]-	BAQAVOSOZGMPRM-QBMZZYIRSA-N	C12H19Cl3O8	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O	C-glycosyl compounds	178.0619732
Sucralose|C12285	416.9892508	-1	[M+Na-2H]-	BAQAVOSOZGMPRM-QBMZZYIRSA-N	C12H19Cl3O8	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O	C-glycosyl compounds	178.5279895
Sucralose|C12285	441.0127508	-1	[M+HCOO]-	BAQAVOSOZGMPRM-QBMZZYIRSA-N	C12H19Cl3O8	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O	C-glycosyl compounds	179.1669007
alpha-Ionone|C12286	191.1441154	-1	[M-H]-	UZFLPKAIBPNNCA-BQYQJAHWSA-N	C13H20O	CC1=CCCC(C1/C=C/C(=O)C)(C)C	Sesquiterpenoids	149.7119122
alpha-Ionone|C12286	213.1261154	-1	[M+Na-2H]-	UZFLPKAIBPNNCA-BQYQJAHWSA-N	C13H20O	CC1=CCCC(C1/C=C/C(=O)C)(C)C	Sesquiterpenoids	150.6584851
alpha-Ionone|C12286	237.1496154	-1	[M+HCOO]-	UZFLPKAIBPNNCA-BQYQJAHWSA-N	C13H20O	CC1=CCCC(C1/C=C/C(=O)C)(C)C	Sesquiterpenoids	151.7912501
beta-Ionone|C12287	191.1441154	-1	[M-H]-	PSQYTAPXSHCGMF-BQYQJAHWSA-N	C13H20O	CC1=C(C(CCC1)(C)C)/C=C/C(=O)C	Sesquiterpenoids	150.4746923
beta-Ionone|C12287	213.1261154	-1	[M+Na-2H]-	PSQYTAPXSHCGMF-BQYQJAHWSA-N	C13H20O	CC1=C(C(CCC1)(C)C)/C=C/C(=O)C	Sesquiterpenoids	151.4893392
beta-Ionone|C12287	237.1496154	-1	[M+HCOO]-	PSQYTAPXSHCGMF-BQYQJAHWSA-N	C13H20O	CC1=C(C(CCC1)(C)C)/C=C/C(=O)C	Sesquiterpenoids	152.6967387
alpha-Amylcinnamaldehyde|C12288	201.1284653	-1	[M-H]-	HMKKIXGYKWDQSV-KAMYIIQDSA-N	C14H18O	CCCCC/C(=C/C1=CC=CC=C1)/C=O	Cinnamaldehydes	153.6028444
alpha-Amylcinnamaldehyde|C12288	223.1104653	-1	[M+Na-2H]-	HMKKIXGYKWDQSV-KAMYIIQDSA-N	C14H18O	CCCCC/C(=C/C1=CC=CC=C1)/C=O	Cinnamaldehydes	154.3025994
alpha-Amylcinnamaldehyde|C12288	247.1339653	-1	[M+HCOO]-	HMKKIXGYKWDQSV-KAMYIIQDSA-N	C14H18O	CCCCC/C(=C/C1=CC=CC=C1)/C=O	Cinnamaldehydes	155.1780851
Isoamyl isovalerate|C12289	171.13903	-1	[M-H]-	XINCECQTMHSORG-UHFFFAOYSA-N	C10H20O2	CC(C)CCOC(=O)CC(C)C	Fatty acid esters	143.8276016
Isoamyl isovalerate|C12289	193.12103	-1	[M+Na-2H]-	XINCECQTMHSORG-UHFFFAOYSA-N	C10H20O2	CC(C)CCOC(=O)CC(C)C	Fatty acid esters	145.8293525
Isoamyl isovalerate|C12289	217.14453	-1	[M+HCOO]-	XINCECQTMHSORG-UHFFFAOYSA-N	C10H20O2	CC(C)CCOC(=O)CC(C)C	Fatty acid esters	148.0978537
Ethyl isovalerate|C12290	129.0920798	-1	[M-H]-	PPXUHEORWJQRHJ-UHFFFAOYSA-N	C7H14O2	CCOC(=O)CC(C)C	Fatty acid esters	132.0918363
Ethyl isovalerate|C12290	151.0740798	-1	[M+Na-2H]-	PPXUHEORWJQRHJ-UHFFFAOYSA-N	C7H14O2	CCOC(=O)CC(C)C	Fatty acid esters	135.0008649
Ethyl isovalerate|C12290	175.0975798	-1	[M+HCOO]-	PPXUHEORWJQRHJ-UHFFFAOYSA-N	C7H14O2	CCOC(=O)CC(C)C	Fatty acid esters	138.239485
Ethyl octanoate|C12292	171.13903	-1	[M-H]-	YYZUSRORWSJGET-UHFFFAOYSA-N	C10H20O2	CCCCCCCC(=O)OCC	Fatty acid esters	146.3902033
Ethyl octanoate|C12292	193.12103	-1	[M+Na-2H]-	YYZUSRORWSJGET-UHFFFAOYSA-N	C10H20O2	CCCCCCCC(=O)OCC	Fatty acid esters	148.2060947
Ethyl octanoate|C12292	217.14453	-1	[M+HCOO]-	YYZUSRORWSJGET-UHFFFAOYSA-N	C10H20O2	CCCCCCCC(=O)OCC	Fatty acid esters	150.2832595
Isoamyl formate|C12293	115.0764297	-1	[M-H]-	XKYICAQFSCFURC-UHFFFAOYSA-N	C6H12O2	CC(C)CCOC=O	Carboxylic acid esters	130.0375073
Isoamyl formate|C12293	137.0584297	-1	[M+Na-2H]-	XKYICAQFSCFURC-UHFFFAOYSA-N	C6H12O2	CC(C)CCOC=O	Carboxylic acid esters	133.4014218
Isoamyl formate|C12293	161.0819297	-1	[M+HCOO]-	XKYICAQFSCFURC-UHFFFAOYSA-N	C6H12O2	CC(C)CCOC=O	Carboxylic acid esters	137.1301788
Geranyl formate|C12294	181.12338	-1	[M-H]-	FQMZVFJYMPNUCT-YRNVUSSQSA-N	C11H18O2	CC(=CCC/C(=C/COC=O)/C)C	Fatty alcohol esters	144.406719
Geranyl formate|C12294	203.10538	-1	[M+Na-2H]-	FQMZVFJYMPNUCT-YRNVUSSQSA-N	C11H18O2	CC(=CCC/C(=C/COC=O)/C)C	Fatty alcohol esters	145.8125631
Geranyl formate|C12294	227.12888	-1	[M+HCOO]-	FQMZVFJYMPNUCT-YRNVUSSQSA-N	C11H18O2	CC(=CCC/C(=C/COC=O)/C)C	Fatty alcohol esters	147.4435913
Citronellyl formate|C12295	183.13903	-1	[M-H]-	DZNVIZQPWLDQHI-UHFFFAOYSA-N	C11H20O2	CC(CCC=C(C)C)CCOC=O	Fatty alcohol esters	147.515268
Citronellyl formate|C12295	205.12103	-1	[M+Na-2H]-	DZNVIZQPWLDQHI-UHFFFAOYSA-N	C11H20O2	CC(CCC=C(C)C)CCOC=O	Fatty alcohol esters	149.0828989
Citronellyl formate|C12295	229.14453	-1	[M+HCOO]-	DZNVIZQPWLDQHI-UHFFFAOYSA-N	C11H20O2	CC(CCC=C(C)C)CCOC=O	Fatty alcohol esters	150.8927563
Isoamyl acetate|C12296	129.0920798	-1	[M-H]-	MLFHJEHSLIIPHL-UHFFFAOYSA-N	C7H14O2	CC(C)CCOC(=O)C	Carboxylic acid esters	132.4602711
Isoamyl acetate|C12296	151.0740798	-1	[M+Na-2H]-	MLFHJEHSLIIPHL-UHFFFAOYSA-N	C7H14O2	CC(C)CCOC(=O)C	Carboxylic acid esters	135.3902081
Isoamyl acetate|C12296	175.0975798	-1	[M+HCOO]-	MLFHJEHSLIIPHL-UHFFFAOYSA-N	C7H14O2	CC(C)CCOC(=O)C	Carboxylic acid esters	138.6516777
Cyclohexyl acetate|C12297	141.0920798	-1	[M-H]-	YYLLIJHXUHJATK-UHFFFAOYSA-N	C8H14O2	CC(=O)OC1CCCCC1	Carboxylic acid esters	131.8618045
Cyclohexyl acetate|C12297	163.0740798	-1	[M+Na-2H]-	YYLLIJHXUHJATK-UHFFFAOYSA-N	C8H14O2	CC(=O)OC1CCCCC1	Carboxylic acid esters	133.7260601
Cyclohexyl acetate|C12297	187.0975798	-1	[M+HCOO]-	YYLLIJHXUHJATK-UHFFFAOYSA-N	C8H14O2	CC(=O)OC1CCCCC1	Carboxylic acid esters	135.8294132
Citronellyl acetate|C12298	197.1546801	-1	[M-H]-	JOZKFWLRHCDGJA-UHFFFAOYSA-N	C12H22O2	CC(CCC=C(C)C)CCOC(=O)C	Fatty alcohol esters	152.0288402
Citronellyl acetate|C12298	219.1366801	-1	[M+Na-2H]-	JOZKFWLRHCDGJA-UHFFFAOYSA-N	C12H22O2	CC(CCC=C(C)C)CCOC(=O)C	Fatty alcohol esters	153.4831792
Citronellyl acetate|C12298	243.1601801	-1	[M+HCOO]-	JOZKFWLRHCDGJA-UHFFFAOYSA-N	C12H22O2	CC(CCC=C(C)C)CCOC(=O)C	Fatty alcohol esters	155.1750844
Cinnamyl acetate|C12299	175.0764297	-1	[M-H]-	WJSDHUCWMSHDCR-VMPITWQZSA-N	C11H12O2	CC(=O)OC/C=C/C1=CC=CC=C1	Styrenes	140.2471694
Cinnamyl acetate|C12299	197.0584297	-1	[M+Na-2H]-	WJSDHUCWMSHDCR-VMPITWQZSA-N	C11H12O2	CC(=O)OC/C=C/C1=CC=CC=C1	Styrenes	141.0569195
Cinnamyl acetate|C12299	221.0819297	-1	[M+HCOO]-	WJSDHUCWMSHDCR-VMPITWQZSA-N	C11H12O2	CC(=O)OC/C=C/C1=CC=CC=C1	Styrenes	142.0289045
alpha-Terpinyl acetate|C12300	195.13903	-1	[M-H]-	IGODOXYLBBXFDW-UHFFFAOYSA-N	C12H20O2	CC1=CCC(CC1)C(C)(C)OC(=O)C	Menthane monoterpenoids	150.6562682
alpha-Terpinyl acetate|C12300	217.12103	-1	[M+Na-2H]-	IGODOXYLBBXFDW-UHFFFAOYSA-N	C12H20O2	CC1=CCC(CC1)C(C)(C)OC(=O)C	Menthane monoterpenoids	151.7105708
alpha-Terpinyl acetate|C12300	241.14453	-1	[M+HCOO]-	IGODOXYLBBXFDW-UHFFFAOYSA-N	C12H20O2	CC1=CCC(CC1)C(C)(C)OC(=O)C	Menthane monoterpenoids	152.9603853
beta-Terpinyl acetate|C12301	195.13903	-1	[M-H]-	URVNHQCLMBMWIW-UHFFFAOYSA-N	C12H20O2	CC(=C)C1CCC(CC1)(C)OC(=O)C	Menthane monoterpenoids	150.0829669
beta-Terpinyl acetate|C12301	217.12103	-1	[M+Na-2H]-	URVNHQCLMBMWIW-UHFFFAOYSA-N	C12H20O2	CC(=C)C1CCC(CC1)(C)OC(=O)C	Menthane monoterpenoids	151.0742188
beta-Terpinyl acetate|C12301	241.14453	-1	[M+HCOO]-	URVNHQCLMBMWIW-UHFFFAOYSA-N	C12H20O2	CC(=C)C1CCC(CC1)(C)OC(=O)C	Menthane monoterpenoids	152.2548045
gamma-Terpinyl acetate|C12302	195.13903	-1	[M-H]-	ZKKBZSOYCMSYRW-UHFFFAOYSA-N	C12H20O2	CC(=C1CCC(CC1)(C)OC(=O)C)C	Menthane monoterpenoids	150.4657929
gamma-Terpinyl acetate|C12302	217.12103	-1	[M+Na-2H]-	ZKKBZSOYCMSYRW-UHFFFAOYSA-N	C12H20O2	CC(=C1CCC(CC1)(C)OC(=O)C)C	Menthane monoterpenoids	151.4742474
gamma-Terpinyl acetate|C12302	241.14453	-1	[M+HCOO]-	ZKKBZSOYCMSYRW-UHFFFAOYSA-N	C12H20O2	CC(=C1CCC(CC1)(C)OC(=O)C)C	Menthane monoterpenoids	152.6738865
Phenethyl acetate|C12303	163.0764297	-1	[M-H]-	MDHYEMXUFSJLGV-UHFFFAOYSA-N	C10H12O2	CC(=O)OCCC1=CC=CC=C1	Benzene and substituted derivatives	136.9827092
Phenethyl acetate|C12303	185.0584297	-1	[M+Na-2H]-	MDHYEMXUFSJLGV-UHFFFAOYSA-N	C10H12O2	CC(=O)OCCC1=CC=CC=C1	Benzene and substituted derivatives	138.0813139
Phenethyl acetate|C12303	209.0819297	-1	[M+HCOO]-	MDHYEMXUFSJLGV-UHFFFAOYSA-N	C10H12O2	CC(=O)OCCC1=CC=CC=C1	Benzene and substituted derivatives	139.3613928
Butyl acetate|C12304	115.0764297	-1	[M-H]-	DKPFZGUDAPQIHT-UHFFFAOYSA-N	C6H12O2	CCCCOC(=O)C	Carboxylic acid esters	130.0231301
Butyl acetate|C12304	137.0584297	-1	[M+Na-2H]-	DKPFZGUDAPQIHT-UHFFFAOYSA-N	C6H12O2	CCCCOC(=O)C	Carboxylic acid esters	133.3774952
Butyl acetate|C12304	161.0819297	-1	[M+HCOO]-	DKPFZGUDAPQIHT-UHFFFAOYSA-N	C6H12O2	CCCCOC(=O)C	Carboxylic acid esters	137.0959438
Methyl salicylate|C12305	151.0400442	-1	[M-H]-	OSWPMRLSEDHDFF-UHFFFAOYSA-N	C8H8O3	COC(=O)C1=CC=CC=C1O	o-Hydroxybenzoic acid esters	128.829496
Methyl salicylate|C12305	173.0220442	-1	[M+Na-2H]-	OSWPMRLSEDHDFF-UHFFFAOYSA-N	C8H8O3	COC(=O)C1=CC=CC=C1O	o-Hydroxybenzoic acid esters	130.1671427
Methyl salicylate|C12305	197.0455442	-1	[M+HCOO]-	OSWPMRLSEDHDFF-UHFFFAOYSA-N	C8H8O3	COC(=O)C1=CC=CC=C1O	o-Hydroxybenzoic acid esters	131.6958273
Allyl cyclohexylpropionate|C12306	195.13903	-1	[M-H]-	TWXUTZNBHUWMKJ-UHFFFAOYSA-N	C12H20O2	C=CCOC(=O)CCC1CCCCC1	Fatty acid esters	151.0331593
Allyl cyclohexylpropionate|C12306	217.12103	-1	[M+Na-2H]-	TWXUTZNBHUWMKJ-UHFFFAOYSA-N	C12H20O2	C=CCOC(=O)CCC1CCCCC1	Fatty acid esters	152.024774
Allyl cyclohexylpropionate|C12306	241.14453	-1	[M+HCOO]-	TWXUTZNBHUWMKJ-UHFFFAOYSA-N	C12H20O2	C=CCOC(=O)CCC1CCCCC1	Fatty acid esters	153.2080457
Decanal|C12307	155.1441154	-1	[M-H]-	KSMVZQYAVGTKIV-UHFFFAOYSA-N	C10H20O	CCCCCCCCCC=O	Medium-chain aldehydes	143.0258238
Decanal|C12307	177.1261154	-1	[M+Na-2H]-	KSMVZQYAVGTKIV-UHFFFAOYSA-N	C10H20O	CCCCCCCCCC=O	Medium-chain aldehydes	144.9745661
Decanal|C12307	201.1496154	-1	[M+HCOO]-	KSMVZQYAVGTKIV-UHFFFAOYSA-N	C10H20O	CCCCCCCCCC=O	Medium-chain aldehydes	147.1966634
Gibberellin A44|C12308	345.1707241	-1	[M-H]-	KSBJAONOPKRVRR-LTBFQOKQSA-N	C20H26O5	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O	C19-gibberellin 6-carboxylic acids	185.7769405
Gibberellin A44|C12308	367.1527241	-1	[M+Na-2H]-	KSBJAONOPKRVRR-LTBFQOKQSA-N	C20H26O5	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O	C19-gibberellin 6-carboxylic acids	185.5910197
Gibberellin A44|C12308	391.1762241	-1	[M+HCOO]-	KSBJAONOPKRVRR-LTBFQOKQSA-N	C20H26O5	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O	C19-gibberellin 6-carboxylic acids	185.5275787
Esmeraldin B|C12310	651.1884995	-1	[M-H]-	UFEIYIBAKOKKBK-UHFFFAOYSA-N	C38H28N4O7	CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)OC(=O)C8=C(C=CC=C8O)C)C(=O)O	Triarylamines	217.4977596
Esmeraldin B|C12310	673.1704995	-1	[M+Na-2H]-	UFEIYIBAKOKKBK-UHFFFAOYSA-N	C38H28N4O7	CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)OC(=O)C8=C(C=CC=C8O)C)C(=O)O	Triarylamines	218.5059229
Esmeraldin B|C12310	697.1939995	-1	[M+HCOO]-	UFEIYIBAKOKKBK-UHFFFAOYSA-N	C38H28N4O7	CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)OC(=O)C8=C(C=CC=C8O)C)C(=O)O	Triarylamines	219.7758735
Saphenamycin|C12311	401.1142718	-1	[M-H]-	AXHGAUSFRHOIGV-UHFFFAOYSA-N	C23H18N2O5	CC1=C(C(=CC=C1)O)C(=O)OC(C)C2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)O	Phenazines and derivatives	193.8480447
Saphenamycin|C12311	423.0962718	-1	[M+Na-2H]-	AXHGAUSFRHOIGV-UHFFFAOYSA-N	C23H18N2O5	CC1=C(C(=CC=C1)O)C(=O)OC(C)C2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)O	Phenazines and derivatives	193.1705431
Saphenamycin|C12311	447.1197718	-1	[M+HCOO]-	AXHGAUSFRHOIGV-UHFFFAOYSA-N	C23H18N2O5	CC1=C(C(=CC=C1)O)C(=O)OC(C)C2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)O	Phenazines and derivatives	192.5766775
Indolin-2-one|C12312	132.0454639	-1	[M-H]-	JYGFTBXVXVMTGB-UHFFFAOYSA-N	C8H7NO	C1C2=CC=CC=C2NC1=O	Indolines	125.2400141
Indolin-2-one|C12312	154.0274639	-1	[M+Na-2H]-	JYGFTBXVXVMTGB-UHFFFAOYSA-N	C8H7NO	C1C2=CC=CC=C2NC1=O	Indolines	126.3786013
Indolin-2-one|C12312	178.0509639	-1	[M+HCOO]-	JYGFTBXVXVMTGB-UHFFFAOYSA-N	C8H7NO	C1C2=CC=CC=C2NC1=O	Indolines	127.6875998
1-Oxa-2-oxo-3-hydroxycycloheptane|C12314	129.0556943	-1	[M-H]-	HUFRMAUWIZDZIJ-UHFFFAOYSA-N	C6H10O3	C1CCOC(=O)C(C1)O	Lactones	123.5356998
1-Oxa-2-oxo-3-hydroxycycloheptane|C12314	151.0376943	-1	[M+Na-2H]-	HUFRMAUWIZDZIJ-UHFFFAOYSA-N	C6H10O3	C1CCOC(=O)C(C1)O	Lactones	125.5862668
1-Oxa-2-oxo-3-hydroxycycloheptane|C12314	175.0611943	-1	[M+HCOO]-	HUFRMAUWIZDZIJ-UHFFFAOYSA-N	C6H10O3	C1CCOC(=O)C(C1)O	Lactones	127.8867523
dTDP-3-amino-2,3,6-trideoxy-4-keto-D-glucose|C12318	528.0789613	-1	[M-H]-	IVWGOICUSBJICO-OJEZURLMSA-N	C16H25N3O13P2	C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N	Pyrimidine nucleotide sugars	204.6666087
dTDP-3-amino-2,3,6-trideoxy-4-keto-D-glucose|C12318	550.0609613	-1	[M+Na-2H]-	IVWGOICUSBJICO-OJEZURLMSA-N	C16H25N3O13P2	C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N	Pyrimidine nucleotide sugars	205.7972431
dTDP-3-amino-2,3,6-trideoxy-4-keto-D-glucose|C12318	574.0844613	-1	[M+HCOO]-	IVWGOICUSBJICO-OJEZURLMSA-N	C16H25N3O13P2	C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N	Pyrimidine nucleotide sugars	207.1805027
dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose|C12319	542.0946114	-1	[M-H]-	LXNLHPYBLNFMEH-XXXNSVIPSA-N	C17H27N3O13P2	C[C@@H]1C(=O)[C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N	Pyrimidine nucleotide sugars	208.8456137
dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose|C12319	564.0766114	-1	[M+Na-2H]-	LXNLHPYBLNFMEH-XXXNSVIPSA-N	C17H27N3O13P2	C[C@@H]1C(=O)[C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N	Pyrimidine nucleotide sugars	210.2570135
dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose|C12319	588.1001114	-1	[M+HCOO]-	LXNLHPYBLNFMEH-XXXNSVIPSA-N	C17H27N3O13P2	C[C@@H]1C(=O)[C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N	Pyrimidine nucleotide sugars	211.9459345
dTDP-L-epivancosamine|C12321	544.1102615	-1	[M-H]-	HRODALWRJULFHW-FMVYZHRWSA-N	C17H29N3O13P2	C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N)O	Pyrimidine nucleotide sugars	209.650625
dTDP-L-epivancosamine|C12321	566.0922615	-1	[M+Na-2H]-	HRODALWRJULFHW-FMVYZHRWSA-N	C17H29N3O13P2	C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N)O	Pyrimidine nucleotide sugars	211.1644108
dTDP-L-epivancosamine|C12321	590.1157615	-1	[M+HCOO]-	HRODALWRJULFHW-FMVYZHRWSA-N	C17H29N3O13P2	C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N)O	Pyrimidine nucleotide sugars	212.9653944
3,5-Dihydroxyphenylacetyl-CoA|C12324	916.1396034	-1	[M-H]-	MAFTTXQJASXWBB-CECATXLMSA-N	C29H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC(=CC(=C4)O)O)O	Acyl CoAs	260.6896615
3,5-Dihydroxyphenylacetyl-CoA|C12324	938.1216034	-1	[M+Na-2H]-	MAFTTXQJASXWBB-CECATXLMSA-N	C29H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC(=CC(=C4)O)O)O	Acyl CoAs	265.2090215
3,5-Dihydroxyphenylacetyl-CoA|C12324	962.1451034	-1	[M+HCOO]-	MAFTTXQJASXWBB-CECATXLMSA-N	C29H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC(=CC(=C4)O)O)O	Acyl CoAs	270.191761
3,5-Dihydroxyphenylglyoxylate|C12325	181.0142233	-1	[M-H]-	IXVSXZQERGYQTA-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C=C1O)O)C(=O)C(=O)O	Resorcinols	132.2013995
3,5-Dihydroxyphenylglyoxylate|C12325	202.9962233	-1	[M+Na-2H]-	IXVSXZQERGYQTA-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C=C1O)O)C(=O)C(=O)O	Resorcinols	132.8922506
3,5-Dihydroxyphenylglyoxylate|C12325	227.0197233	-1	[M+HCOO]-	IXVSXZQERGYQTA-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C=C1O)O)C(=O)C(=O)O	Resorcinols	133.7229238
Laudanosoline|C12327	300.1241082	-1	[M-H]-	VHRSWCTVFBWHKE-UHFFFAOYSA-N	C17H19NO4	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O	Benzylisoquinolines	175.1320874
Laudanosoline|C12327	322.1061082	-1	[M+Na-2H]-	VHRSWCTVFBWHKE-UHFFFAOYSA-N	C17H19NO4	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O	Benzylisoquinolines	174.8468081
Laudanosoline|C12327	346.1296082	-1	[M+HCOO]-	VHRSWCTVFBWHKE-UHFFFAOYSA-N	C17H19NO4	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O	Benzylisoquinolines	174.6696482
2,3,9,10-Tetrahydroxyberbine|C12330	298.1084582	-1	[M-H]-	TVKAUFJQMRSZFH-UHFFFAOYSA-N	C17H17NO4	C1CN2CC3=C(CC2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O	Protoberberine alkaloids and derivatives	174.9019841
2,3,9,10-Tetrahydroxyberbine|C12330	320.0904582	-1	[M+Na-2H]-	TVKAUFJQMRSZFH-UHFFFAOYSA-N	C17H17NO4	C1CN2CC3=C(CC2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O	Protoberberine alkaloids and derivatives	174.3246087
2,3,9,10-Tetrahydroxyberbine|C12330	344.1139582	-1	[M+HCOO]-	TVKAUFJQMRSZFH-UHFFFAOYSA-N	C17H17NO4	C1CN2CC3=C(CC2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O	Protoberberine alkaloids and derivatives	173.8277249
2,3,9,10-Tetrahydroxyberberine|C12331	295.084983	-1	[M-H]-	DAHMYCXNJSCLGA-UHFFFAOYSA-O	C17H14NO4	C1C[N+]2=C(C=C3C=CC(=C(C3=C2)O)O)C4=CC(=C(C=C41)O)O	Protoberberine alkaloids and derivatives	174.2327046
2,3,9,10-Tetrahydroxyberberine|C12331	317.066983	-1	[M+Na-2H]-	DAHMYCXNJSCLGA-UHFFFAOYSA-O	C17H14NO4	C1C[N+]2=C(C=C3C=CC(=C(C3=C2)O)O)C4=CC(=C(C=C41)O)O	Protoberberine alkaloids and derivatives	173.6225081
2,3,9,10-Tetrahydroxyberberine|C12331	341.090483	-1	[M+HCOO]-	DAHMYCXNJSCLGA-UHFFFAOYSA-O	C17H14NO4	C1C[N+]2=C(C=C3C=CC(=C(C3=C2)O)O)C4=CC(=C(C=C41)O)O	Protoberberine alkaloids and derivatives	173.0878155
Militarinone D|C12332	420.2180087	-1	[M-H]-	GBZJQQUISHXMFL-YNFQZBBQSA-N	C26H31NO4	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O	Phenylpyridines	206.5451546
Militarinone D|C12332	442.2000087	-1	[M+Na-2H]-	GBZJQQUISHXMFL-YNFQZBBQSA-N	C26H31NO4	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O	Phenylpyridines	208.1932641
Militarinone D|C12332	466.2235087	-1	[M+HCOO]-	GBZJQQUISHXMFL-YNFQZBBQSA-N	C26H31NO4	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O	Phenylpyridines	210.1684682
Militarinone A|C12333	458.2547882	-1	[M-H]-	TURMFSNDIZERMD-ZUOACUPQSA-N	C26H37NO6	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2(CCC(CC2)O)O)O	Aromatic monoterpenoids	215.0812113
Militarinone A|C12333	480.2367882	-1	[M+Na-2H]-	TURMFSNDIZERMD-ZUOACUPQSA-N	C26H37NO6	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2(CCC(CC2)O)O)O	Aromatic monoterpenoids	217.6218136
Militarinone A|C12333	504.2602882	-1	[M+HCOO]-	TURMFSNDIZERMD-ZUOACUPQSA-N	C26H37NO6	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2(CCC(CC2)O)O)O	Aromatic monoterpenoids	220.5693703
Militarinone B|C12334	438.2285734	-1	[M-H]-	NKHVQSJVSMTQID-YNUTZCEOSA-N	C26H33NO5	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=C\1/C(=O)C(NC1=O)C(C2=CC=C(C=C2)O)O)/O	Aromatic monoterpenoids	211.5523318
Militarinone B|C12334	460.2105734	-1	[M+Na-2H]-	NKHVQSJVSMTQID-YNUTZCEOSA-N	C26H33NO5	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=C\1/C(=O)C(NC1=O)C(C2=CC=C(C=C2)O)O)/O	Aromatic monoterpenoids	213.8273614
Militarinone B|C12334	484.2340734	-1	[M+HCOO]-	NKHVQSJVSMTQID-YNUTZCEOSA-N	C26H33NO5	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=C\1/C(=O)C(NC1=O)C(C2=CC=C(C=C2)O)O)/O	Aromatic monoterpenoids	216.4865906
Militarinone C|C12335	422.2336588	-1	[M-H]-	OHRSQSHXRITGEV-WNHHMECXSA-N	C26H33NO4	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=C\1/C(=O)C(NC1=O)CC2=CC=C(C=C2)O)/O	Aromatic monoterpenoids	208.7941663
Militarinone C|C12335	444.2156588	-1	[M+Na-2H]-	OHRSQSHXRITGEV-WNHHMECXSA-N	C26H33NO4	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=C\1/C(=O)C(NC1=O)CC2=CC=C(C=C2)O)/O	Aromatic monoterpenoids	210.9154025
Militarinone C|C12335	468.2391588	-1	[M+HCOO]-	OHRSQSHXRITGEV-WNHHMECXSA-N	C26H33NO4	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=C\1/C(=O)C(NC1=O)CC2=CC=C(C=C2)O)/O	Aromatic monoterpenoids	213.4074287
Dioncophylline A|C12336	376.1917939	-1	[M-H]-	MXIZZLBQRBAZEX-HUUCEWRRSA-N	C24H27NO3	C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O	Naphthylisoquinolines	200.8751455
Dioncophylline A|C12336	398.1737939	-1	[M+Na-2H]-	MXIZZLBQRBAZEX-HUUCEWRRSA-N	C24H27NO3	C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O	Naphthylisoquinolines	201.055963
Dioncophylline A|C12336	422.1972939	-1	[M+HCOO]-	MXIZZLBQRBAZEX-HUUCEWRRSA-N	C24H27NO3	C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O	Naphthylisoquinolines	201.4109535
Dioncophylline C|C12337	362.1761439	-1	[M-H]-	NALOMJPIDNQZKW-ZIAGYGMSSA-N	C23H25NO3	C[C@@H]1CC2=C(C=CC(=C2[C@H](N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)O	Naphthylisoquinolines	195.9441096
Dioncophylline C|C12337	384.1581439	-1	[M+Na-2H]-	NALOMJPIDNQZKW-ZIAGYGMSSA-N	C23H25NO3	C[C@@H]1CC2=C(C=CC(=C2[C@H](N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)O	Naphthylisoquinolines	195.792128
Dioncophylline C|C12337	408.1816439	-1	[M+HCOO]-	NALOMJPIDNQZKW-ZIAGYGMSSA-N	C23H25NO3	C[C@@H]1CC2=C(C=CC(=C2[C@H](N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)O	Naphthylisoquinolines	195.7750205
Korupensamine A|C12338	378.1710585	-1	[M-H]-	JOXWHCNNDTWJPX-CHWSQXEVSA-N	C23H25NO4	C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)O)O)C3=C4C=C(C=C(C4=C(C=C3)O)OC)C	Naphthylisoquinolines	198.1349882
Korupensamine A|C12338	400.1530585	-1	[M+Na-2H]-	JOXWHCNNDTWJPX-CHWSQXEVSA-N	C23H25NO4	C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)O)O)C3=C4C=C(C=C(C4=C(C=C3)O)OC)C	Naphthylisoquinolines	198.1016002
Korupensamine A|C12338	424.1765585	-1	[M+HCOO]-	JOXWHCNNDTWJPX-CHWSQXEVSA-N	C23H25NO4	C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)O)O)C3=C4C=C(C=C(C4=C(C=C3)O)OC)C	Naphthylisoquinolines	198.2155213
Dioncopeltine A|C12339	378.1710585	-1	[M-H]-	ZQSUAGVTKAZDJV-CHWSQXEVSA-N	C23H25NO4	C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)O)O	Naphthylisoquinolines	197.7186691
Dioncopeltine A|C12339	400.1530585	-1	[M+Na-2H]-	ZQSUAGVTKAZDJV-CHWSQXEVSA-N	C23H25NO4	C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)O)O	Naphthylisoquinolines	197.9567275
Dioncopeltine A|C12339	424.1765585	-1	[M+HCOO]-	ZQSUAGVTKAZDJV-CHWSQXEVSA-N	C23H25NO4	C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)O)O	Naphthylisoquinolines	198.372409
Ancistrotectorine|C12340	420.2180087	-1	[M-H]-	BHQAJMGEYYHIGV-JKSUJKDBSA-N	C26H31NO4	C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C=C4C=CC=C(C4=C3O)OC)C)OC	Naphthylisoquinolines	212.7079892
Ancistrotectorine|C12340	442.2000087	-1	[M+Na-2H]-	BHQAJMGEYYHIGV-JKSUJKDBSA-N	C26H31NO4	C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C=C4C=CC=C(C4=C3O)OC)C)OC	Naphthylisoquinolines	213.391638
Ancistrotectorine|C12340	466.2235087	-1	[M+HCOO]-	BHQAJMGEYYHIGV-JKSUJKDBSA-N	C26H31NO4	C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C=C4C=CC=C(C4=C3O)OC)C)OC	Naphthylisoquinolines	214.3027073
Dioncophyllinol B|C12341	378.1710585	-1	[M-H]-	NNCITNDNYQWFCU-ZNLKAECVSA-N	C23H25NO4	C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C(C=C4C=C3)C)OC)O)O)O	Naphthylisoquinolines	199.0094968
Dioncophyllinol B|C12341	400.1530585	-1	[M+Na-2H]-	NNCITNDNYQWFCU-ZNLKAECVSA-N	C23H25NO4	C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C(C=C4C=C3)C)OC)O)O)O	Naphthylisoquinolines	199.3506074
Dioncophyllinol B|C12341	424.1765585	-1	[M+HCOO]-	NNCITNDNYQWFCU-ZNLKAECVSA-N	C23H25NO4	C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C(C=C4C=C3)C)OC)O)O)O	Naphthylisoquinolines	199.8836979
Ancistrobrevine A|C12342	434.2336588	-1	[M-H]-	PMARDQMILVWQBL-DLBZAZTESA-N	C27H33NO4	C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC	Naphthylisoquinolines	217.1371693
Ancistrobrevine A|C12342	456.2156588	-1	[M+Na-2H]-	PMARDQMILVWQBL-DLBZAZTESA-N	C27H33NO4	C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC	Naphthylisoquinolines	217.9457313
Ancistrobrevine A|C12342	480.2391588	-1	[M+HCOO]-	PMARDQMILVWQBL-DLBZAZTESA-N	C27H33NO4	C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC	Naphthylisoquinolines	218.9928707
Isoshinanolone|C12343	191.0713443	-1	[M-H]-	YUPNHTWYVBHLMG-KSBSHMNSSA-N	C11H12O3	C[C@@H]1CC(=O)C2=C([C@@H]1O)C=CC=C2O	Tetralins	142.8667249
Isoshinanolone|C12343	213.0533443	-1	[M+Na-2H]-	YUPNHTWYVBHLMG-KSBSHMNSSA-N	C11H12O3	C[C@@H]1CC(=O)C2=C([C@@H]1O)C=CC=C2O	Tetralins	143.2050711
Isoshinanolone|C12343	237.0768443	-1	[M+HCOO]-	YUPNHTWYVBHLMG-KSBSHMNSSA-N	C11H12O3	C[C@@H]1CC(=O)C2=C([C@@H]1O)C=CC=C2O	Tetralins	143.6637732
1,8-Dihydroxy-3-methylnaphthalene|C12344	173.0607796	-1	[M-H]-	MXAXVWCKFBLVSU-UHFFFAOYSA-N	C11H10O2	CC1=CC(=C2C(=C1)C=CC=C2O)O	Naphthols and derivatives	135.5239807
1,8-Dihydroxy-3-methylnaphthalene|C12344	195.0427796	-1	[M+Na-2H]-	MXAXVWCKFBLVSU-UHFFFAOYSA-N	C11H10O2	CC1=CC(=C2C(=C1)C=CC=C2O)O	Naphthols and derivatives	135.8160186
1,8-Dihydroxy-3-methylnaphthalene|C12344	219.0662796	-1	[M+HCOO]-	MXAXVWCKFBLVSU-UHFFFAOYSA-N	C11H10O2	CC1=CC(=C2C(=C1)C=CC=C2O)O	Naphthols and derivatives	136.2178893
1,3-Dimethyl-6,8-isoquinolinediol|C12345	188.0716787	-1	[M-H]-	NEUCODBRTLNQCI-UHFFFAOYSA-N	C11H11NO2	CC1=CC2=CC(=O)C=C(C2=C(N1)C)O	NA	140.6125249
1,3-Dimethyl-6,8-isoquinolinediol|C12345	210.0536787	-1	[M+Na-2H]-	NEUCODBRTLNQCI-UHFFFAOYSA-N	C11H11NO2	CC1=CC2=CC(=O)C=C(C2=C(N1)C)O	NA	140.8019154
1,3-Dimethyl-6,8-isoquinolinediol|C12345	234.0771787	-1	[M+HCOO]-	NEUCODBRTLNQCI-UHFFFAOYSA-N	C11H11NO2	CC1=CC2=CC(=O)C=C(C2=C(N1)C)O	NA	141.0967929
1,3-Dimethyl-8-isoquinolinol|C12346	172.0767641	-1	[M-H]-	XFCQCMOOXBGIPZ-UHFFFAOYSA-N	C11H11NO	CC1=CC2=CC=CC(=O)C2=C(N1)C	NA	137.0525421
1,3-Dimethyl-8-isoquinolinol|C12346	194.0587641	-1	[M+Na-2H]-	XFCQCMOOXBGIPZ-UHFFFAOYSA-N	C11H11NO	CC1=CC2=CC=CC(=O)C2=C(N1)C	NA	137.3897041
1,3-Dimethyl-8-isoquinolinol|C12346	218.0822641	-1	[M+HCOO]-	XFCQCMOOXBGIPZ-UHFFFAOYSA-N	C11H11NO	CC1=CC2=CC=CC(=O)C2=C(N1)C	NA	137.8420784
Deoxyribose triphosphate|C12347	372.9496005	-1	[M-H]-	VGYGUKCLUFVVQO-VPENINKCSA-N	C5H13O13P3	C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pentose phosphates	163.1324185
Deoxyribose triphosphate|C12347	394.9316005	-1	[M+Na-2H]-	VGYGUKCLUFVVQO-VPENINKCSA-N	C5H13O13P3	C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pentose phosphates	163.260426
Deoxyribose triphosphate|C12347	418.9551005	-1	[M+HCOO]-	VGYGUKCLUFVVQO-VPENINKCSA-N	C5H13O13P3	C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	Pentose phosphates	163.5188543
Tetracenomycin F2|C12366	383.0772176	-1	[M-H]-	DHOSUPJHLBTMAV-YIXHJXPBSA-N	C20H16O8	CC(=O)C1=C(C2=C(C3=C(C=C(C=C3C=C2C=C1/C=C(\CC(=O)O)/O)O)O)O)O	Anthracenes	189.1283109
Tetracenomycin F2|C12366	405.0592176	-1	[M+Na-2H]-	DHOSUPJHLBTMAV-YIXHJXPBSA-N	C20H16O8	CC(=O)C1=C(C2=C(C3=C(C=C(C=C3C=C2C=C1/C=C(\CC(=O)O)/O)O)O)O)O	Anthracenes	189.0611966
Tetracenomycin F2|C12366	429.0827176	-1	[M+HCOO]-	DHOSUPJHLBTMAV-YIXHJXPBSA-N	C20H16O8	CC(=O)C1=C(C2=C(C3=C(C=C(C=C3C=C2C=C1/C=C(\CC(=O)O)/O)O)O)O)O	Anthracenes	189.138819
Tetracenomycin F1|C12367	365.0666529	-1	[M-H]-	BJSNGVYBQJIGRT-UHFFFAOYSA-N	C20H14O7	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O)C(=O)O	Naphthacenes	185.5015456
Tetracenomycin F1|C12367	387.0486529	-1	[M+Na-2H]-	BJSNGVYBQJIGRT-UHFFFAOYSA-N	C20H14O7	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O)C(=O)O	Naphthacenes	184.8298749
Tetracenomycin F1|C12367	411.0721529	-1	[M+HCOO]-	BJSNGVYBQJIGRT-UHFFFAOYSA-N	C20H14O7	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O)C(=O)O	Naphthacenes	184.2438689
Tetracenomycin D3|C12368	379.0459174	-1	[M-H]-	OXCNORDLEQIUCT-UHFFFAOYSA-N	C20H12O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)O)O)O)C(=O)O	Tetracenequinones	186.7814721
Tetracenomycin D3|C12368	401.0279174	-1	[M+Na-2H]-	OXCNORDLEQIUCT-UHFFFAOYSA-N	C20H12O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)O)O)O)C(=O)O	Tetracenequinones	186.1701534
Tetracenomycin D3|C12368	425.0514174	-1	[M+HCOO]-	OXCNORDLEQIUCT-UHFFFAOYSA-N	C20H12O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)O)O)O)C(=O)O	Tetracenequinones	185.6506736
Tetracenomycin B3|C12369	393.0615675	-1	[M-H]-	NSKLWYCTXNPUBB-UHFFFAOYSA-N	C21H14O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)O)C(=O)O	Tetracenequinones	191.5941173
Tetracenomycin B3|C12369	415.0435675	-1	[M+Na-2H]-	NSKLWYCTXNPUBB-UHFFFAOYSA-N	C21H14O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)O)C(=O)O	Tetracenequinones	191.185329
Tetracenomycin B3|C12369	439.0670675	-1	[M+HCOO]-	NSKLWYCTXNPUBB-UHFFFAOYSA-N	C21H14O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)O)C(=O)O	Tetracenequinones	190.8907229
Tetracenomycin E|C12370	407.0772176	-1	[M-H]-	UBGPMJPFKHUCCA-UHFFFAOYSA-N	C22H16O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)OC)C(=O)O	Tetracenequinones	196.4117065
Tetracenomycin E|C12370	429.0592176	-1	[M+Na-2H]-	UBGPMJPFKHUCCA-UHFFFAOYSA-N	C22H16O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)OC)C(=O)O	Tetracenequinones	196.1802957
Tetracenomycin E|C12370	453.0827176	-1	[M+HCOO]-	UBGPMJPFKHUCCA-UHFFFAOYSA-N	C22H16O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)OC)C(=O)O	Tetracenequinones	196.0818877
Tetracenomycin A2|C12371	421.0928677	-1	[M-H]-	BXLGPMDGOMEFBX-UHFFFAOYSA-N	C23H18O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)OC)C(=O)OC	Tetracenequinones	200.9710621
Tetracenomycin A2|C12371	443.0748677	-1	[M+Na-2H]-	BXLGPMDGOMEFBX-UHFFFAOYSA-N	C23H18O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)OC)C(=O)OC	Tetracenequinones	200.9580226
Tetracenomycin A2|C12371	467.0983677	-1	[M+HCOO]-	BXLGPMDGOMEFBX-UHFFFAOYSA-N	C23H18O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)OC)C(=O)OC	Tetracenequinones	201.1009854
Tetracenomycin M|C12372	355.082303	-1	[M-H]-	WBICYHCOBLVBMM-UHFFFAOYSA-N	C19H16O7	CC1(CC(CC2=C1C(=C3C(=C2)C(=O)C4=CC(=CC(=C4C3=O)O)O)O)O)O	Tetracenequinones	184.2712453
Tetracenomycin M|C12372	377.064303	-1	[M+Na-2H]-	WBICYHCOBLVBMM-UHFFFAOYSA-N	C19H16O7	CC1(CC(CC2=C1C(=C3C(=C2)C(=O)C4=CC(=CC(=C4C3=O)O)O)O)O)O	Tetracenequinones	183.8582657
Tetracenomycin M|C12372	401.087803	-1	[M+HCOO]-	WBICYHCOBLVBMM-UHFFFAOYSA-N	C19H16O7	CC1(CC(CC2=C1C(=C3C(=C2)C(=O)C4=CC(=CC(=C4C3=O)O)O)O)O)O	Tetracenequinones	183.5488395
Tetracenomycin F1 methylester|C12373	379.082303	-1	[M-H]-	FHUWFKLKKCQTOL-UHFFFAOYSA-N	C21H16O7	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O)C(=O)OC	Naphthacenes	190.2444554
Tetracenomycin F1 methylester|C12373	401.064303	-1	[M+Na-2H]-	FHUWFKLKKCQTOL-UHFFFAOYSA-N	C21H16O7	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O)C(=O)OC	Naphthacenes	189.7587081
Tetracenomycin F1 methylester|C12373	425.087803	-1	[M+HCOO]-	FHUWFKLKKCQTOL-UHFFFAOYSA-N	C21H16O7	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O)C(=O)OC	Naphthacenes	189.3797468
Decarboxytetracenomycin F1|C12374	321.0768237	-1	[M-H]-	QZJGAJSUXRIADY-UHFFFAOYSA-N	C19H14O5	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O	Naphthacenes	177.3015237
Decarboxytetracenomycin F1|C12374	343.0588237	-1	[M+Na-2H]-	QZJGAJSUXRIADY-UHFFFAOYSA-N	C19H14O5	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O	Naphthacenes	176.3324942
Decarboxytetracenomycin F1|C12374	367.0823237	-1	[M+HCOO]-	QZJGAJSUXRIADY-UHFFFAOYSA-N	C19H14O5	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O	Naphthacenes	175.4104994
Tetracenomycin D3 methylester|C12375	393.0615675	-1	[M-H]-	RQYUIUSZANHVJK-UHFFFAOYSA-N	C21H14O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)O)O)O)C(=O)OC	Tetracenequinones	191.5941173
Tetracenomycin D3 methylester|C12375	415.0435675	-1	[M+Na-2H]-	RQYUIUSZANHVJK-UHFFFAOYSA-N	C21H14O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)O)O)O)C(=O)OC	Tetracenequinones	191.185329
Tetracenomycin D3 methylester|C12375	439.0670675	-1	[M+HCOO]-	RQYUIUSZANHVJK-UHFFFAOYSA-N	C21H14O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)O)O)O)C(=O)OC	Tetracenequinones	190.8907229
Tetracenomycin D1|C12376	335.0560882	-1	[M-H]-	RZKZJERAFMFNMF-UHFFFAOYSA-N	C19H12O6	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)O)O)O	Tetracenequinones	178.6575286
Tetracenomycin D1|C12376	357.0380882	-1	[M+Na-2H]-	RZKZJERAFMFNMF-UHFFFAOYSA-N	C19H12O6	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)O)O)O	Tetracenequinones	177.7391911
Tetracenomycin D1|C12376	381.0615882	-1	[M+HCOO]-	RZKZJERAFMFNMF-UHFFFAOYSA-N	C19H12O6	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)O)O)O	Tetracenequinones	176.8737397
Tetracenomycin B1|C12377	349.0717383	-1	[M-H]-	CXOLVKMMHKZPPM-UHFFFAOYSA-N	C20H14O6	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)O	Tetracenequinones	183.7634755
Tetracenomycin B1|C12377	371.0537383	-1	[M+Na-2H]-	CXOLVKMMHKZPPM-UHFFFAOYSA-N	C20H14O6	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)O	Tetracenequinones	183.0018956
Tetracenomycin B1|C12377	395.0772383	-1	[M+HCOO]-	CXOLVKMMHKZPPM-UHFFFAOYSA-N	C20H14O6	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)O	Tetracenequinones	182.3123727
Tetracenomycin B2|C12378	407.0772176	-1	[M-H]-	IPQJRJBZGLDTMW-UHFFFAOYSA-N	C22H16O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)O)C(=O)OC	Tetracenequinones	196.2320247
Tetracenomycin B2|C12378	429.0592176	-1	[M+Na-2H]-	IPQJRJBZGLDTMW-UHFFFAOYSA-N	C22H16O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)O)C(=O)OC	Tetracenequinones	196.0350085
Tetracenomycin B2|C12378	453.0827176	-1	[M+HCOO]-	IPQJRJBZGLDTMW-UHFFFAOYSA-N	C22H16O8	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3=O)OC)O)O)C(=O)OC	Tetracenequinones	195.9749284
8-Demethyltetracenomycin C|C12379	457.0776115	-1	[M-H]-	DFURSAVCHZIKSU-STZQEDGTSA-N	C22H18O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC	Tetracenequinones	204.3678759
8-Demethyltetracenomycin C|C12379	479.0596115	-1	[M+Na-2H]-	DFURSAVCHZIKSU-STZQEDGTSA-N	C22H18O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC	Tetracenequinones	204.870851
8-Demethyltetracenomycin C|C12379	503.0831115	-1	[M+HCOO]-	DFURSAVCHZIKSU-STZQEDGTSA-N	C22H18O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC	Tetracenequinones	205.5767528
Tetracenomycin X|C12380	485.1089117	-1	[M-H]-	QSPIPUXWSNFXCK-AGILITTLSA-N	C24H22O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)OC)OC)C(=O)OC	Tetracenequinones	213.6064844
Tetracenomycin X|C12380	507.0909117	-1	[M+Na-2H]-	QSPIPUXWSNFXCK-AGILITTLSA-N	C24H22O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)OC)OC)C(=O)OC	Tetracenequinones	214.6151014
Tetracenomycin X|C12380	531.1144117	-1	[M+HCOO]-	QSPIPUXWSNFXCK-AGILITTLSA-N	C24H22O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)OC)OC)C(=O)OC	Tetracenequinones	215.8739547
Elloramycin A|C12381	659.1981207	-1	[M-H]-	OYEXGNNKRQPUBW-FJYHMNRNSA-N	C32H36O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC	Tetracenequinones	246.8100201
Elloramycin A|C12381	681.1801207	-1	[M+Na-2H]-	OYEXGNNKRQPUBW-FJYHMNRNSA-N	C32H36O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC	Tetracenequinones	250.0306497
Elloramycin A|C12381	705.2036207	-1	[M+HCOO]-	OYEXGNNKRQPUBW-FJYHMNRNSA-N	C32H36O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC	Tetracenequinones	253.6843933
4-Demethylpremithramycinone|C12382	399.0721322	-1	[M-H]-	DBIXWBXNZRHOIB-KAFSRPFYSA-N	C20H16O9	CC(=O)C1=C([C@@]2([C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C=C4O)O)O)[C@@H](C1=O)O)O)O	Naphthols and derivatives	192.6833454
4-Demethylpremithramycinone|C12382	421.0541322	-1	[M+Na-2H]-	DBIXWBXNZRHOIB-KAFSRPFYSA-N	C20H16O9	CC(=O)C1=C([C@@]2([C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C=C4O)O)O)[C@@H](C1=O)O)O)O	Naphthols and derivatives	192.6205049
4-Demethylpremithramycinone|C12382	445.0776322	-1	[M+HCOO]-	DBIXWBXNZRHOIB-KAFSRPFYSA-N	C20H16O9	CC(=O)C1=C([C@@]2([C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C=C4O)O)O)[C@@H](C1=O)O)O)O	Naphthols and derivatives	192.7046387
Premithramycinone|C12383	413.0877823	-1	[M-H]-	KIDUWMLDPAHEJH-NKTYFGPESA-N	C21H18O9	CC(=O)C1=C([C@@]2([C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C=C4O)O)O)[C@@H](C1=O)OC)O)O	Naphthols and derivatives	197.3642785
Premithramycinone|C12383	435.0697823	-1	[M+Na-2H]-	KIDUWMLDPAHEJH-NKTYFGPESA-N	C21H18O9	CC(=O)C1=C([C@@]2([C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C=C4O)O)O)[C@@H](C1=O)OC)O)O	Naphthols and derivatives	197.5376224
Premithramycinone|C12383	459.0932823	-1	[M+HCOO]-	KIDUWMLDPAHEJH-NKTYFGPESA-N	C21H18O9	CC(=O)C1=C([C@@]2([C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C=C4O)O)O)[C@@H](C1=O)OC)O)O	Naphthols and derivatives	197.8816284
Premithramycin A1|C12384	543.1507766	-1	[M-H]-	NROOIKAJMQWERE-NYJNVLOGSA-N	C27H28O12	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C=C5O)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O)O	O-glycosyl compounds	222.8425502
Premithramycin A1|C12384	565.1327766	-1	[M+Na-2H]-	NROOIKAJMQWERE-NYJNVLOGSA-N	C27H28O12	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C=C5O)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O)O	O-glycosyl compounds	224.3811337
Premithramycin A1|C12384	589.1562766	-1	[M+HCOO]-	NROOIKAJMQWERE-NYJNVLOGSA-N	C27H28O12	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C=C5O)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O)O	O-glycosyl compounds	226.2205417
Premithramycin A2'|C12385	673.2137708	-1	[M-H]-	MSZWVMYMDWJNJY-JYVXNHNOSA-N	C33H38O15	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@@]34[C@@H](CC5=C(C3=O)C(=C6C(=C5)C=C(C=C6O)O)O)[C@@H](C(=O)C(=C4O)C(=O)C)OC)O)O	Naphthols and derivatives	241.9283421
Premithramycin A2'|C12385	695.1957708	-1	[M+Na-2H]-	MSZWVMYMDWJNJY-JYVXNHNOSA-N	C33H38O15	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@@]34[C@@H](CC5=C(C3=O)C(=C6C(=C5)C=C(C=C6O)O)O)[C@@H](C(=O)C(=C4O)C(=O)C)OC)O)O	Naphthols and derivatives	245.0812486
Premithramycin A2'|C12385	719.2192708	-1	[M+HCOO]-	MSZWVMYMDWJNJY-JYVXNHNOSA-N	C33H38O15	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@@]34[C@@H](CC5=C(C3=O)C(=C6C(=C5)C=C(C=C6O)O)O)[C@@H](C(=O)C(=C4O)C(=O)C)OC)O)O	Naphthols and derivatives	248.6637352
Premithramycin A3'|C12386	817.2924152	-1	[M-H]-	AASZIVFAOBUOTM-QGYAIUEGSA-N	C40H50O18	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C=C5O)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O	Oligosaccharides	260.1494372
Premithramycin A3'|C12386	839.2744152	-1	[M+Na-2H]-	AASZIVFAOBUOTM-QGYAIUEGSA-N	C40H50O18	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C=C5O)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O	Oligosaccharides	264.9209524
Premithramycin A3'|C12386	863.2979152	-1	[M+HCOO]-	AASZIVFAOBUOTM-QGYAIUEGSA-N	C40H50O18	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C=C5O)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O	Oligosaccharides	270.2214372
Premithramycin A3|C12387	831.3080652	-1	[M-H]-	NVPFAZNHCJWHCL-JUEXJKKASA-N	C41H52O18	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C(=C5O)C)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O	Oligosaccharides	260.1576887
Premithramycin A3|C12387	853.2900652	-1	[M+Na-2H]-	NVPFAZNHCJWHCL-JUEXJKKASA-N	C41H52O18	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C(=C5O)C)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O	Oligosaccharides	265.162166
Premithramycin A3|C12387	877.3135652	-1	[M+HCOO]-	NVPFAZNHCJWHCL-JUEXJKKASA-N	C41H52O18	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C(=C5O)C)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O	Oligosaccharides	270.7086917
Premithramycin B|C12388	1091.434054	-1	[M-H]-	OHPUYFQRCCBDGL-OFWAWROCSA-N	C53H72O24	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=C4C(=C3C)O)O)C(=O)[C@]6([C@@H](C5)[C@@H](C(=O)C(=C6O)C(=O)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@H]([C@H](O8)C)O)O[C@H]9C[C@]([C@@H]([C@H](O9)C)O)(C)O)O)O	Oligosaccharides	280.6755766
Premithramycin B|C12388	1113.416054	-1	[M+Na-2H]-	OHPUYFQRCCBDGL-OFWAWROCSA-N	C53H72O24	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=C4C(=C3C)O)O)C(=O)[C@]6([C@@H](C5)[C@@H](C(=O)C(=C6O)C(=O)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@H]([C@H](O8)C)O)O[C@H]9C[C@]([C@@H]([C@H](O9)C)O)(C)O)O)O	Oligosaccharides	286.4726154
Premithramycin B|C12388	1137.439554	-1	[M+HCOO]-	OHPUYFQRCCBDGL-OFWAWROCSA-N	C53H72O24	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=C4C(=C3C)O)O)C(=O)[C@]6([C@@H](C5)[C@@H](C(=O)C(=C6O)C(=O)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@H]([C@H](O8)C)O)O[C@H]9C[C@]([C@@H]([C@H](O9)C)O)(C)O)O)O	Oligosaccharides	292.7651046
Mithramycin|C12389	1083.465354	-1	[M-H]-	CFCUWKMKBJTWLW-BKHRDMLASA-N	C52H76O24	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	Oligosaccharides	293.0163444
Mithramycin|C12389	1105.447354	-1	[M+Na-2H]-	CFCUWKMKBJTWLW-BKHRDMLASA-N	C52H76O24	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	Oligosaccharides	299.1621587
Mithramycin|C12389	1129.470854	-1	[M+HCOO]-	CFCUWKMKBJTWLW-BKHRDMLASA-N	C52H76O24	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	Oligosaccharides	305.835672
Dehydrorabelomycin|C12390	319.0611736	-1	[M-H]-	PQVIKROZFPIERS-UHFFFAOYSA-N	C19H12O5	CC1=CC(=C2C(=C1)C=C(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O)O	Angucyclines	176.2814759
Dehydrorabelomycin|C12390	341.0431736	-1	[M+Na-2H]-	PQVIKROZFPIERS-UHFFFAOYSA-N	C19H12O5	CC1=CC(=C2C(=C1)C=C(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O)O	Angucyclines	175.3162545
Dehydrorabelomycin|C12390	365.0666736	-1	[M+HCOO]-	PQVIKROZFPIERS-UHFFFAOYSA-N	C19H12O5	CC1=CC(=C2C(=C1)C=C(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O)O	Angucyclines	174.3992513
Kinobscurinone|C12391	305.0455235	-1	[M-H]-	KESQQXMHWJFEFV-UHFFFAOYSA-N	C18H10O5	CC1=CC(=C2C(=C1)C(=O)C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O	Naphthols and derivatives	171.8152668
Kinobscurinone|C12391	327.0275235	-1	[M+Na-2H]-	KESQQXMHWJFEFV-UHFFFAOYSA-N	C18H10O5	CC1=CC(=C2C(=C1)C(=O)C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O	Naphthols and derivatives	170.7232036
Kinobscurinone|C12391	351.0510235	-1	[M+HCOO]-	KESQQXMHWJFEFV-UHFFFAOYSA-N	C18H10O5	CC1=CC(=C2C(=C1)C(=O)C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O	Naphthols and derivatives	169.6603278
Stealthin C|C12392	306.077158	-1	[M-H]-	BNUJIESPRPGZOC-UHFFFAOYSA-N	C18H13NO4	CC1=CC(=C2C(=C1)C(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)N)O	Fluorenes	175.0778309
Stealthin C|C12392	328.059158	-1	[M+Na-2H]-	BNUJIESPRPGZOC-UHFFFAOYSA-N	C18H13NO4	CC1=CC(=C2C(=C1)C(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)N)O	Fluorenes	174.3192645
Stealthin C|C12392	352.082658	-1	[M+HCOO]-	BNUJIESPRPGZOC-UHFFFAOYSA-N	C18H13NO4	CC1=CC(=C2C(=C1)C(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)N)O	Fluorenes	173.6221324
Prekinamycin|C12393	317.0567569	-1	[M-H]-	BAGDROTUZKHPHK-UHFFFAOYSA-N	C18H10N2O4	CC1=CC(=C2C(=C1)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O	Aryl ketones	175.8682846
Prekinamycin|C12393	339.0387569	-1	[M+Na-2H]-	BAGDROTUZKHPHK-UHFFFAOYSA-N	C18H10N2O4	CC1=CC(=C2C(=C1)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O	Aryl ketones	175.0731369
Prekinamycin|C12393	363.0622569	-1	[M+HCOO]-	BAGDROTUZKHPHK-UHFFFAOYSA-N	C18H10N2O4	CC1=CC(=C2C(=C1)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O	Aryl ketones	174.3364924
Kinamycin D|C12394	453.0939303	-1	[M-H]-	MMPWFGWAKNXPLJ-DXBBTUNJSA-N	C22H18N2O9	CC(=O)O[C@@H]1[C@H](C2=C([C@H]([C@@]1(C)O)OC(=O)C)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O	Aryl ketones	204.0635667
Kinamycin D|C12394	475.0759303	-1	[M+Na-2H]-	MMPWFGWAKNXPLJ-DXBBTUNJSA-N	C22H18N2O9	CC(=O)O[C@@H]1[C@H](C2=C([C@H]([C@@]1(C)O)OC(=O)C)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O	Aryl ketones	204.1411466
Kinamycin D|C12394	499.0994303	-1	[M+HCOO]-	MMPWFGWAKNXPLJ-DXBBTUNJSA-N	C22H18N2O9	CC(=O)O[C@@H]1[C@H](C2=C([C@H]([C@@]1(C)O)OC(=O)C)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O	Aryl ketones	204.3799824
Jadomycin B|C12395	548.1925818	-1	[M-H]-	BSBSCJRAEMDCHC-FTERDKBNSA-N	C30H31NO9	CC[C@H](C)[C@H]1C(=O)O[C@@H]2N1C3=C(C4=C(C=C(C=C24)C)O)C(=O)C5=C(C3=O)C(=CC=C5)O[C@H]6C[C@H]([C@H]([C@@H](O6)C)O)O	Phenanthridines and derivatives	221.8525237
Jadomycin B|C12395	570.1745818	-1	[M+Na-2H]-	BSBSCJRAEMDCHC-FTERDKBNSA-N	C30H31NO9	CC[C@H](C)[C@H]1C(=O)O[C@@H]2N1C3=C(C4=C(C=C(C=C24)C)O)C(=O)C5=C(C3=O)C(=CC=C5)O[C@H]6C[C@H]([C@H]([C@@H](O6)C)O)O	Phenanthridines and derivatives	223.5278369
Jadomycin B|C12395	594.1980818	-1	[M+HCOO]-	BSBSCJRAEMDCHC-FTERDKBNSA-N	C30H31NO9	CC[C@H](C)[C@H]1C(=O)O[C@@H]2N1C3=C(C4=C(C=C(C=C24)C)O)C(=O)C5=C(C3=O)C(=CC=C5)O[C@H]6C[C@H]([C@H]([C@@H](O6)C)O)O	Phenanthridines and derivatives	225.5146925
Tetrangomycin|C12396	321.0768237	-1	[M-H]-	UGEKKXLEYACFTD-UHFFFAOYSA-N	C19H14O5	CC1(CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O)O	Angucyclines	179.5441575
Tetrangomycin|C12396	343.0588237	-1	[M+Na-2H]-	UGEKKXLEYACFTD-UHFFFAOYSA-N	C19H14O5	CC1(CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O)O	Angucyclines	178.8985861
Tetrangomycin|C12396	367.0823237	-1	[M+HCOO]-	UGEKKXLEYACFTD-UHFFFAOYSA-N	C19H14O5	CC1(CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O)O	Angucyclines	178.3315632
Tetrangulol|C12397	303.066259	-1	[M-H]-	NFUYRESOTVGLRL-UHFFFAOYSA-N	C19H12O4	CC1=CC(=C2C(=C1)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O	Angucyclines	173.5635052
Tetrangulol|C12397	325.048259	-1	[M+Na-2H]-	NFUYRESOTVGLRL-UHFFFAOYSA-N	C19H12O4	CC1=CC(=C2C(=C1)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O	Angucyclines	172.5156964
Tetrangulol|C12397	349.071759	-1	[M+HCOO]-	NFUYRESOTVGLRL-UHFFFAOYSA-N	C19H12O4	CC1=CC(=C2C(=C1)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O	Angucyclines	171.5057389
8-O-Methyltetrangulol|C12398	317.081909	-1	[M-H]-	YCYXQISGHUDFRO-UHFFFAOYSA-N	C20H14O4	CC1=CC(=C2C(=C1)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)OC)O	Angucyclines	178.6245197
8-O-Methyltetrangulol|C12398	339.063909	-1	[M+Na-2H]-	YCYXQISGHUDFRO-UHFFFAOYSA-N	C20H14O4	CC1=CC(=C2C(=C1)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)OC)O	Angucyclines	177.7023637
8-O-Methyltetrangulol|C12398	363.087409	-1	[M+HCOO]-	YCYXQISGHUDFRO-UHFFFAOYSA-N	C20H14O4	CC1=CC(=C2C(=C1)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)OC)O	Angucyclines	176.834929
19-Hydroxytetrangulol|C12399	319.0611736	-1	[M-H]-	QPPVCGOBYRQSAG-UHFFFAOYSA-N	C19H12O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O	Angucyclines	176.8808079
19-Hydroxytetrangulol|C12399	341.0431736	-1	[M+Na-2H]-	QPPVCGOBYRQSAG-UHFFFAOYSA-N	C19H12O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O	Angucyclines	176.0568427
19-Hydroxytetrangulol|C12399	365.0666736	-1	[M+HCOO]-	QPPVCGOBYRQSAG-UHFFFAOYSA-N	C19H12O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O	Angucyclines	175.2947446
19-Hydroxy-8-O-methyltetrangulol|C12400	333.0768237	-1	[M-H]-	IWDFTRSGZDSLDE-UHFFFAOYSA-N	C20H14O5	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O	Angucyclines	181.6705592
19-Hydroxy-8-O-methyltetrangulol|C12400	355.0588237	-1	[M+Na-2H]-	IWDFTRSGZDSLDE-UHFFFAOYSA-N	C20H14O5	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O	Angucyclines	180.9840865
19-Hydroxy-8-O-methyltetrangulol|C12400	379.0823237	-1	[M+HCOO]-	IWDFTRSGZDSLDE-UHFFFAOYSA-N	C20H14O5	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O	Angucyclines	180.3770587
PD116740|C12401	367.082303	-1	[M-H]-	ZJSLMQLVFYXGOW-UYAOXDASSA-N	C20H16O7	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4[C@H]([C@@H]3O)O)CO)O	Hydroxyanthraquinones	187.5563181
PD116740|C12401	389.064303	-1	[M+Na-2H]-	ZJSLMQLVFYXGOW-UYAOXDASSA-N	C20H16O7	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4[C@H]([C@@H]3O)O)CO)O	Hydroxyanthraquinones	187.3017163
PD116740|C12401	413.087803	-1	[M+HCOO]-	ZJSLMQLVFYXGOW-UYAOXDASSA-N	C20H16O7	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4[C@H]([C@@H]3O)O)CO)O	Hydroxyanthraquinones	187.1711622
Rabelomycin|C12402	337.0717383	-1	[M-H]-	JJOLHRYZQSDLSA-LJQANCHMSA-N	C19H14O6	C[C@]1(CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O	Angucyclines	181.8114224
Rabelomycin|C12402	359.0537383	-1	[M+Na-2H]-	JJOLHRYZQSDLSA-LJQANCHMSA-N	C19H14O6	C[C@]1(CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O	Angucyclines	181.2329221
Rabelomycin|C12402	383.0772383	-1	[M+HCOO]-	JJOLHRYZQSDLSA-LJQANCHMSA-N	C19H14O6	C[C@]1(CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O	Angucyclines	180.7415712
104-1|C12403	467.1347325	-1	[M-H]-	RPINDSDUVXDEGE-WUZSHGJPSA-N	C25H24O9	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=CC(=C4C3=O)O)C[C@@](CC5=O)(C)O)O)O)O	Angucyclines	215.6187426
104-1|C12403	489.1167325	-1	[M+Na-2H]-	RPINDSDUVXDEGE-WUZSHGJPSA-N	C25H24O9	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=CC(=C4C3=O)O)C[C@@](CC5=O)(C)O)O)O)O	Angucyclines	216.7914019
104-1|C12403	513.1402325	-1	[M+HCOO]-	RPINDSDUVXDEGE-WUZSHGJPSA-N	C25H24O9	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=CC(=C4C3=O)O)C[C@@](CC5=O)(C)O)O)O)O	Angucyclines	218.2399667
Urdamycinone B|C12404	451.1398179	-1	[M-H]-	RWSPXLDDWKEOIW-VLIDSJQPSA-N	C25H24O8	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5=C4C(=O)C[C@](C5)(C)O)O)O)O	Angucyclines	213.2914251
Urdamycinone B|C12404	473.1218179	-1	[M+Na-2H]-	RWSPXLDDWKEOIW-VLIDSJQPSA-N	C25H24O8	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5=C4C(=O)C[C@](C5)(C)O)O)O)O	Angucyclines	214.3461704
Urdamycinone B|C12404	497.1453179	-1	[M+HCOO]-	RWSPXLDDWKEOIW-VLIDSJQPSA-N	C25H24O8	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5=C4C(=O)C[C@](C5)(C)O)O)O)O	Angucyclines	215.6660794
100-1|C12405	565.2078976	-1	[M-H]-	UHODELBZXFLXFX-UXUTXJLASA-N	C31H34O10	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O	Angucyclines	230.7224692
100-1|C12405	587.1898976	-1	[M+Na-2H]-	UHODELBZXFLXFX-UXUTXJLASA-N	C31H34O10	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O	Angucyclines	233.3703523
100-1|C12405	611.2133976	-1	[M+HCOO]-	UHODELBZXFLXFX-UXUTXJLASA-N	C31H34O10	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O	Angucyclines	236.4233144
Urdamycin B|C12406	695.2708918	-1	[M-H]-	RVYIFZVNJLDNAV-VSYBRGMMSA-N	C37H44O13	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O	Angucyclines	244.5504856
Urdamycin B|C12406	717.2528918	-1	[M+Na-2H]-	RVYIFZVNJLDNAV-VSYBRGMMSA-N	C37H44O13	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O	Angucyclines	248.8944636
Urdamycin B|C12406	741.2763918	-1	[M+HCOO]-	RVYIFZVNJLDNAV-VSYBRGMMSA-N	C37H44O13	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O	Angucyclines	253.7660473
104-2|C12407	467.1347325	-1	[M-H]-	WOFFYFKONQZKOV-MMELWNKQSA-N	C25H24O9	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=C(C=C4C3=O)O)C[C@@](CC5=O)(C)O)O)O)O	Angucyclines	215.6187426
104-2|C12407	489.1167325	-1	[M+Na-2H]-	WOFFYFKONQZKOV-MMELWNKQSA-N	C25H24O9	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=C(C=C4C3=O)O)C[C@@](CC5=O)(C)O)O)O)O	Angucyclines	216.7914019
104-2|C12407	513.1402325	-1	[M+HCOO]-	WOFFYFKONQZKOV-MMELWNKQSA-N	C25H24O9	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=C(C=C4C3=O)O)C[C@@](CC5=O)(C)O)O)O)O	Angucyclines	218.2399667
100-2|C12408	599.2133769	-1	[M-H]-	KTRHQPOPFOJYBM-RKMMAMRYSA-N	C31H36O12	C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)O)O)(C)O)O	Anthraquinone glycosides	238.018139
100-2|C12408	621.1953769	-1	[M+Na-2H]-	KTRHQPOPFOJYBM-RKMMAMRYSA-N	C31H36O12	C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)O)O)(C)O)O	Anthraquinone glycosides	240.7421081
100-2|C12408	645.2188769	-1	[M+HCOO]-	KTRHQPOPFOJYBM-RKMMAMRYSA-N	C31H36O12	C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)O)O)(C)O)O	Anthraquinone glycosides	243.8763205
124-1|C12409	711.2658064	-1	[M-H]-	LQZSLYLITYAWSH-PYRLTDJXSA-N	C37H44O14	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C6C(=C(C=C5C4=O)O)C[C@@](CC6=O)(C)O)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O	Angucyclines	247.6178799
124-1|C12409	733.2478064	-1	[M+Na-2H]-	LQZSLYLITYAWSH-PYRLTDJXSA-N	C37H44O14	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C6C(=C(C=C5C4=O)O)C[C@@](CC6=O)(C)O)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O	Angucyclines	252.053967
124-1|C12409	757.2713064	-1	[M+HCOO]-	LQZSLYLITYAWSH-PYRLTDJXSA-N	C37H44O14	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C6C(=C(C=C5C4=O)O)C[C@@](CC6=O)(C)O)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O	Angucyclines	257.0220153
Urdamycinone F|C12410	503.1558619	-1	[M-H]-	AAMCJNYIOAHDFN-BCCCWXECSA-N	C25H28O11	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)[C@@H](C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O)O)O)O)O)O)O	Hydroxyanthraquinones	221.0586439
Urdamycinone F|C12410	525.1378619	-1	[M+Na-2H]-	AAMCJNYIOAHDFN-BCCCWXECSA-N	C25H28O11	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)[C@@H](C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O)O)O)O)O)O)O	Hydroxyanthraquinones	222.4963548
Urdamycinone F|C12410	549.1613619	-1	[M+HCOO]-	AAMCJNYIOAHDFN-BCCCWXECSA-N	C25H28O11	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)[C@@H](C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O)O)O)O)O)O)O	Hydroxyanthraquinones	224.2361447
Urdamycin F|C12411	861.3550155	-1	[M-H]-	YYDWXWUQQJUOKE-WIDMLWBLSA-N	C43H58O18	C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C[C@H](C4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)O)(C)O)O	Anthraquinone glycosides	269.1928919
Urdamycin F|C12411	883.3370155	-1	[M+Na-2H]-	YYDWXWUQQJUOKE-WIDMLWBLSA-N	C43H58O18	C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C[C@H](C4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)O)(C)O)O	Anthraquinone glycosides	274.6479233
Urdamycin F|C12411	907.3605155	-1	[M+HCOO]-	YYDWXWUQQJUOKE-WIDMLWBLSA-N	C43H58O18	C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C[C@H](C4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)O)(C)O)O	Anthraquinone glycosides	280.6800524
Aquayamycin|C12412	485.1452972	-1	[M-H]-	KCOULPRVOZDQEL-IFNZWHIZSA-N	C25H26O10	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O)O)O)O)O)O	Angucyclines	218.1711287
Aquayamycin|C12412	507.1272972	-1	[M+Na-2H]-	KCOULPRVOZDQEL-IFNZWHIZSA-N	C25H26O10	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O)O)O)O)O)O	Angucyclines	219.4656205
Aquayamycin|C12412	531.1507972	-1	[M+HCOO]-	KCOULPRVOZDQEL-IFNZWHIZSA-N	C25H26O10	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O)O)O)O)O)O	Angucyclines	221.0484012
Urdamycin A|C12413	843.3444508	-1	[M-H]-	FJSYXNOFZQFOAN-FXPMUEKOSA-N	C43H56O17	C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)(C)O)O	Anthraquinone glycosides	264.5244207
Urdamycin A|C12413	865.3264508	-1	[M+Na-2H]-	FJSYXNOFZQFOAN-FXPMUEKOSA-N	C43H56O17	C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)(C)O)O	Anthraquinone glycosides	269.9367511
Urdamycin A|C12413	889.3499508	-1	[M+HCOO]-	FJSYXNOFZQFOAN-FXPMUEKOSA-N	C43H56O17	C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)(C)O)O	Anthraquinone glycosides	275.9259843
Urdamycin G|C12414	713.2814565	-1	[M-H]-	NXMILGRUJOPZOM-WCWCMWHBSA-N	C37H46O14	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)O)O	Anthraquinone glycosides	250.94475
Urdamycin G|C12414	735.2634565	-1	[M+Na-2H]-	NXMILGRUJOPZOM-WCWCMWHBSA-N	C37H46O14	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)O)O	Anthraquinone glycosides	255.1433556
Urdamycin G|C12414	759.2869565	-1	[M+HCOO]-	NXMILGRUJOPZOM-WCWCMWHBSA-N	C37H46O14	C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)O)O	Anthraquinone glycosides	259.8585137
Methyl nogalonate|C12415	395.0772176	-1	[M-H]-	QBPKMZSXGLNWOB-UHFFFAOYSA-N	C21H16O8	CC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC	Anthraquinones	194.0184295
Methyl nogalonate|C12415	417.0592176	-1	[M+Na-2H]-	QBPKMZSXGLNWOB-UHFFFAOYSA-N	C21H16O8	CC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC	Anthraquinones	194.0423536
Methyl nogalonate|C12415	441.0827176	-1	[M+HCOO]-	QBPKMZSXGLNWOB-UHFFFAOYSA-N	C21H16O8	CC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC	Anthraquinones	194.2198284
Nogalonate|C12416	381.0615675	-1	[M-H]-	WTOVDVFGOSWBFR-UHFFFAOYSA-N	C20H14O8	CC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)O	Anthraquinones	189.0262806
Nogalonate|C12416	403.0435675	-1	[M+Na-2H]-	WTOVDVFGOSWBFR-UHFFFAOYSA-N	C20H14O8	CC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)O	Anthraquinones	188.8630034
Nogalonate|C12416	427.0670675	-1	[M+HCOO]-	WTOVDVFGOSWBFR-UHFFFAOYSA-N	C20H14O8	CC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)O	Anthraquinones	188.833492
Auraviketone|C12417	395.0772176	-1	[M-H]-	NIJCZTKHKOATFT-CAWMZFRYSA-N	C21H16O8	C[C@]1(CC(=O)C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O	Tetracenequinones	193.7896858
Auraviketone|C12417	417.0592176	-1	[M+Na-2H]-	NIJCZTKHKOATFT-CAWMZFRYSA-N	C21H16O8	C[C@]1(CC(=O)C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O	Tetracenequinones	193.6339674
Auraviketone|C12417	441.0827176	-1	[M+HCOO]-	NIJCZTKHKOATFT-CAWMZFRYSA-N	C21H16O8	C[C@]1(CC(=O)C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O	Tetracenequinones	193.6138709
Dihydro-NAME|C12418	397.0928677	-1	[M-H]-	PUVXBJLNMVCYJW-UHFFFAOYSA-N	C21H18O8	CC(CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC)O	Anthraquinones	194.9376595
Dihydro-NAME|C12418	419.0748677	-1	[M+Na-2H]-	PUVXBJLNMVCYJW-UHFFFAOYSA-N	C21H18O8	CC(CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC)O	Anthraquinones	195.0783301
Dihydro-NAME|C12418	443.0983677	-1	[M+HCOO]-	PUVXBJLNMVCYJW-UHFFFAOYSA-N	C21H18O8	CC(CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC)O	Anthraquinones	195.3841234
Auramycinone|C12419	397.0928677	-1	[M-H]-	WCKNDRCJQZCZLO-LBJGKRIESA-N	C21H18O8	C[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O	Tetracenequinones	194.5544567
Auramycinone|C12419	419.0748677	-1	[M+Na-2H]-	WCKNDRCJQZCZLO-LBJGKRIESA-N	C21H18O8	C[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O	Tetracenequinones	194.5154605
Auramycinone|C12419	443.0983677	-1	[M+HCOO]-	WCKNDRCJQZCZLO-LBJGKRIESA-N	C21H18O8	C[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O	Tetracenequinones	194.6237005
12-Deoxyaklanonic acid|C12420	381.0979531	-1	[M-H]-	GOOWFUBMXUJYPR-UHFFFAOYSA-N	C21H18O7	CCC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)O	Anthracenes	192.4411513
12-Deoxyaklanonic acid|C12420	403.0799531	-1	[M+Na-2H]-	GOOWFUBMXUJYPR-UHFFFAOYSA-N	C21H18O7	CCC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)O	Anthracenes	192.494175
12-Deoxyaklanonic acid|C12420	427.1034531	-1	[M+HCOO]-	GOOWFUBMXUJYPR-UHFFFAOYSA-N	C21H18O7	CCC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)O	Anthracenes	192.7058076
Aklanonate|C12421	395.0772176	-1	[M-H]-	OSKHFTHBEFJNCM-UHFFFAOYSA-N	C21H16O8	CCC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)O	Anthraquinones	193.8398972
Aklanonate|C12421	417.0592176	-1	[M+Na-2H]-	OSKHFTHBEFJNCM-UHFFFAOYSA-N	C21H16O8	CCC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)O	Anthraquinones	193.9095834
Aklanonate|C12421	441.0827176	-1	[M+HCOO]-	OSKHFTHBEFJNCM-UHFFFAOYSA-N	C21H16O8	CCC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)O	Anthraquinones	194.139745
Methyl aklanonate|C12422	409.0928677	-1	[M-H]-	IDEZUESUWKFILV-UHFFFAOYSA-N	C22H18O8	CCC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC	Anthraquinones	198.6136158
Methyl aklanonate|C12422	431.0748677	-1	[M+Na-2H]-	IDEZUESUWKFILV-UHFFFAOYSA-N	C22H18O8	CCC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC	Anthraquinones	198.8828826
Methyl aklanonate|C12422	455.0983677	-1	[M+HCOO]-	IDEZUESUWKFILV-UHFFFAOYSA-N	C22H18O8	CCC(=O)CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC	Anthraquinones	199.3331476
Aklaviketone|C12423	409.0928677	-1	[M-H]-	MHAXMIHGEZOCTQ-HTAPYJJXSA-N	C22H18O8	CC[C@]1(CC(=O)C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O	Tetracenequinones	198.51462
Aklaviketone|C12423	431.0748677	-1	[M+Na-2H]-	MHAXMIHGEZOCTQ-HTAPYJJXSA-N	C22H18O8	CC[C@]1(CC(=O)C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O	Tetracenequinones	198.6144596
Aklaviketone|C12423	455.0983677	-1	[M+HCOO]-	MHAXMIHGEZOCTQ-HTAPYJJXSA-N	C22H18O8	CC[C@]1(CC(=O)C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O	Tetracenequinones	198.8772624
Aklavinone|C12424	411.1085178	-1	[M-H]-	RACGRCLGVYXIAO-YOKWENHESA-N	C22H20O8	CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O	Tetracenequinones	199.1188869
Aklavinone|C12424	433.0905178	-1	[M+Na-2H]-	RACGRCLGVYXIAO-YOKWENHESA-N	C22H20O8	CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O	Tetracenequinones	199.3290141
Aklavinone|C12424	457.1140178	-1	[M+HCOO]-	RACGRCLGVYXIAO-YOKWENHESA-N	C22H20O8	CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O	Tetracenequinones	199.7130851
epsilon-Rhodomycinone|C12425	427.1034324	-1	[M-H]-	PYFOXRACBORDCT-GOSXWKPOSA-N	C22H20O9	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O	Tetracenequinones	201.3398517
epsilon-Rhodomycinone|C12425	449.0854324	-1	[M+Na-2H]-	PYFOXRACBORDCT-GOSXWKPOSA-N	C22H20O9	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O	Tetracenequinones	201.6392377
epsilon-Rhodomycinone|C12425	473.1089324	-1	[M+HCOO]-	PYFOXRACBORDCT-GOSXWKPOSA-N	C22H20O9	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O	Tetracenequinones	202.1218154
Rhodomycin D|C12426	556.1824111	-1	[M-H]-	CADJZGPRUYOSGU-QWWLYEKJSA-N	C28H31NO11	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	224.8785881
Rhodomycin D|C12426	578.1644111	-1	[M+Na-2H]-	CADJZGPRUYOSGU-QWWLYEKJSA-N	C28H31NO11	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	226.6976393
Rhodomycin D|C12426	602.1879111	-1	[M+HCOO]-	CADJZGPRUYOSGU-QWWLYEKJSA-N	C28H31NO11	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	228.8421181
10-Carboxy-13-deoxycarminomycin|C12427	542.166761	-1	[M-H]-	MMYTYGXIKKVLES-AGMCFEMXSA-N	C27H29NO11	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1C(=O)O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	221.3064184
10-Carboxy-13-deoxycarminomycin|C12427	564.148761	-1	[M+Na-2H]-	MMYTYGXIKKVLES-AGMCFEMXSA-N	C27H29NO11	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1C(=O)O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	222.8404822
10-Carboxy-13-deoxycarminomycin|C12427	588.172261	-1	[M+HCOO]-	MMYTYGXIKKVLES-AGMCFEMXSA-N	C27H29NO11	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1C(=O)O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	224.6754801
13-Deoxycarminomycin|C12428	498.1769317	-1	[M-H]-	UHYFCDBUKBJSFA-JYFLSIMMSA-N	C26H29NO9	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	214.3049819
13-Deoxycarminomycin|C12428	520.1589317	-1	[M+Na-2H]-	UHYFCDBUKBJSFA-JYFLSIMMSA-N	C26H29NO9	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	215.5540532
13-Deoxycarminomycin|C12428	544.1824317	-1	[M+HCOO]-	UHYFCDBUKBJSFA-JYFLSIMMSA-N	C26H29NO9	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	217.0797305
13-Deoxydaunorubicin|C12429	512.1925818	-1	[M-H]-	XAMIMZAWZUSOPA-JIGXQNLBSA-N	C27H31NO9	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	217.8198151
13-Deoxydaunorubicin|C12429	534.1745818	-1	[M+Na-2H]-	XAMIMZAWZUSOPA-JIGXQNLBSA-N	C27H31NO9	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	219.3401802
13-Deoxydaunorubicin|C12429	558.1980818	-1	[M+HCOO]-	XAMIMZAWZUSOPA-JIGXQNLBSA-N	C27H31NO9	CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O	Anthracyclines	221.1613868
13-Dihydrodaunorubicin|C12430	528.1874964	-1	[M-H]-	HJEZFVLKJYFNQW-FKKRWUELSA-N	C27H31NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(C)O)O)N)O	Anthracyclines	220.3293066
13-Dihydrodaunorubicin|C12430	550.1694964	-1	[M+Na-2H]-	HJEZFVLKJYFNQW-FKKRWUELSA-N	C27H31NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(C)O)O)N)O	Anthracyclines	221.9602749
13-Dihydrodaunorubicin|C12430	574.1929964	-1	[M+HCOO]-	HJEZFVLKJYFNQW-FKKRWUELSA-N	C27H31NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(C)O)O)N)O	Anthracyclines	223.9014555
13-Dihydrocarminomycin|C12431	514.1718464	-1	[M-H]-	YXBSCYMMPXQFDS-XELZYMDQSA-N	C26H29NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(C)O)O)N)O	Anthracyclines	216.7209693
13-Dihydrocarminomycin|C12431	536.1538464	-1	[M+Na-2H]-	YXBSCYMMPXQFDS-XELZYMDQSA-N	C26H29NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(C)O)O)N)O	Anthracyclines	218.075506
13-Dihydrocarminomycin|C12431	560.1773464	-1	[M+HCOO]-	YXBSCYMMPXQFDS-XELZYMDQSA-N	C26H29NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(C)O)O)N)O	Anthracyclines	219.7158876
Carminomycin|C12432	512.1561963	-1	[M-H]-	XREUEWVEMYWFFA-CSKJXFQVSA-N	C26H27NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)C)O)N)O	Anthracyclines	216.6024059
Carminomycin|C12432	534.1381963	-1	[M+Na-2H]-	XREUEWVEMYWFFA-CSKJXFQVSA-N	C26H27NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)C)O)N)O	Anthracyclines	217.8539028
Carminomycin|C12432	558.1616963	-1	[M+HCOO]-	XREUEWVEMYWFFA-CSKJXFQVSA-N	C26H27NO10	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)C)O)N)O	Anthracyclines	219.3813926
(S)-DNPA|C12434	285.0768237	-1	[M-H]-	YFRUSKASGPDFBR-NSHDSACASA-N	C16H14O5	CC1=C2C(=CC3=CC=CC(=O)C3=C2O)C[C@H](O1)CC(=O)O	Naphthopyranones	169.2843242
(S)-DNPA|C12434	307.0588237	-1	[M+Na-2H]-	YFRUSKASGPDFBR-NSHDSACASA-N	C16H14O5	CC1=C2C(=CC3=CC=CC(=O)C3=C2O)C[C@H](O1)CC(=O)O	Naphthopyranones	168.9078313
(S)-DNPA|C12434	331.0823237	-1	[M+HCOO]-	YFRUSKASGPDFBR-NSHDSACASA-N	C16H14O5	CC1=C2C(=CC3=CC=CC(=O)C3=C2O)C[C@H](O1)CC(=O)O	Naphthopyranones	168.6239054
6-Deoxydihydrokalafungin|C12435	287.0924737	-1	[M-H]-	BGCANOPAKSHGIV-KCJUWKMLSA-N	C16H16O5	C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)CC3=C(C2=O)C(=CC=C3)O	Naphthopyranones	170.7482019
6-Deoxydihydrokalafungin|C12435	309.0744737	-1	[M+Na-2H]-	BGCANOPAKSHGIV-KCJUWKMLSA-N	C16H16O5	C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)CC3=C(C2=O)C(=CC=C3)O	Naphthopyranones	170.4397914
6-Deoxydihydrokalafungin|C12435	333.0979737	-1	[M+HCOO]-	BGCANOPAKSHGIV-KCJUWKMLSA-N	C16H16O5	C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)CC3=C(C2=O)C(=CC=C3)O	Naphthopyranones	170.2316914
Medermycin|C12437	456.166367	-1	[M-H]-	NYJGMJFBEVSQNN-CNRHASOASA-N	C24H27NO8	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)[C@H](O[C@H]5[C@@H]4OC(=O)C5)C)O)N(C)C)O	Benzoisochromanequinones	214.6805892
Medermycin|C12437	478.148367	-1	[M+Na-2H]-	NYJGMJFBEVSQNN-CNRHASOASA-N	C24H27NO8	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)[C@H](O[C@H]5[C@@H]4OC(=O)C5)C)O)N(C)C)O	Benzoisochromanequinones	215.8854813
Medermycin|C12437	502.171867	-1	[M+HCOO]-	NYJGMJFBEVSQNN-CNRHASOASA-N	C24H27NO8	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)[C@H](O[C@H]5[C@@H]4OC(=O)C5)C)O)N(C)C)O	Benzoisochromanequinones	217.3679932
Trachelanthamidine|C12440	140.1080642	-1	[M-H]-	LOFDEIYZIAVXHE-YUMQZZPRSA-N	C8H15NO	C1C[C@H]2[C@@H](CCN2C1)CO	Pyrrolizidines	132.3871134
Trachelanthamidine|C12440	162.0900642	-1	[M+Na-2H]-	LOFDEIYZIAVXHE-YUMQZZPRSA-N	C8H15NO	C1C[C@H]2[C@@H](CCN2C1)CO	Pyrrolizidines	133.6889897
Trachelanthamidine|C12440	186.1135642	-1	[M+HCOO]-	LOFDEIYZIAVXHE-YUMQZZPRSA-N	C8H15NO	C1C[C@H]2[C@@H](CCN2C1)CO	Pyrrolizidines	135.185768
dTDP-beta-L-daunosamine|C12443	530.0946114	-1	[M-H]-	CEQVCLWWGAYCPR-QUTCXQLSSA-N	C16H27N3O13P2	C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O	Pyrimidine nucleotide sugars	205.4171105
dTDP-beta-L-daunosamine|C12443	552.0766114	-1	[M+Na-2H]-	CEQVCLWWGAYCPR-QUTCXQLSSA-N	C16H27N3O13P2	C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O	Pyrimidine nucleotide sugars	206.6600625
dTDP-beta-L-daunosamine|C12443	576.1001114	-1	[M+HCOO]-	CEQVCLWWGAYCPR-QUTCXQLSSA-N	C16H27N3O13P2	C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O	Pyrimidine nucleotide sugars	208.1662219
dTDP-beta-L-rhodinose|C12447	515.0837124	-1	[M-H]-	ANSAJFYVUGUZQP-QEHJDLSMSA-N	C16H26N2O13P2	C[C@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	202.0012901
dTDP-beta-L-rhodinose|C12447	537.0657124	-1	[M+Na-2H]-	ANSAJFYVUGUZQP-QEHJDLSMSA-N	C16H26N2O13P2	C[C@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	203.1598423
dTDP-beta-L-rhodinose|C12447	561.0892124	-1	[M+HCOO]-	ANSAJFYVUGUZQP-QEHJDLSMSA-N	C16H26N2O13P2	C[C@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O	Pyrimidine nucleotide sugars	204.5734769
Ecgonine methyl ester|C12448	198.1135435	-1	[M-H]-	QIQNNBXHAYSQRY-ABIFROTESA-N	C10H17NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)OC	Tropane alkaloids	146.2982072
Ecgonine methyl ester|C12448	220.0955435	-1	[M+Na-2H]-	QIQNNBXHAYSQRY-ABIFROTESA-N	C10H17NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)OC	Tropane alkaloids	146.8652843
Ecgonine methyl ester|C12448	244.1190435	-1	[M+HCOO]-	QIQNNBXHAYSQRY-ABIFROTESA-N	C10H17NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)OC	Tropane alkaloids	147.5737043
Pseudoecgonyl-CoA|C12450	933.202538	-1	[M-H]-	LWFFRRDSDGEAQK-ZSCOKQQMSA-N	C30H49N8O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]4[C@H](CC5CCC4N5C)O)O	Acyl CoAs	257.4828005
Pseudoecgonyl-CoA|C12450	955.184538	-1	[M+Na-2H]-	LWFFRRDSDGEAQK-ZSCOKQQMSA-N	C30H49N8O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]4[C@H](CC5CCC4N5C)O)O	Acyl CoAs	261.9299459
Pseudoecgonyl-CoA|C12450	979.208038	-1	[M+HCOO]-	LWFFRRDSDGEAQK-ZSCOKQQMSA-N	C30H49N8O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]4[C@H](CC5CCC4N5C)O)O	Acyl CoAs	266.832751
Fridamycin E|C12451	355.082303	-1	[M-H]-	MVEDBMGRQONWSQ-LJQANCHMSA-N	C19H16O7	C[C@@](CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3O)O)(CC(=O)O)O	Anthraquinones	184.4005843
Fridamycin E|C12451	377.064303	-1	[M+Na-2H]-	MVEDBMGRQONWSQ-LJQANCHMSA-N	C19H16O7	C[C@@](CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3O)O)(CC(=O)O)O	Anthraquinones	184.2300969
Fridamycin E|C12451	401.087803	-1	[M+HCOO]-	MVEDBMGRQONWSQ-LJQANCHMSA-N	C19H16O7	C[C@@](CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3O)O)(CC(=O)O)O	Anthraquinones	184.1912079
Acetyltropine|C12452	182.1186289	-1	[M-H]-	MDIDMOWWLBGYPG-UHFFFAOYSA-N	C10H17NO2	CC(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	144.2390407
Acetyltropine|C12452	204.1006289	-1	[M+Na-2H]-	MDIDMOWWLBGYPG-UHFFFAOYSA-N	C10H17NO2	CC(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	145.0366578
Acetyltropine|C12452	228.1241289	-1	[M+HCOO]-	MDIDMOWWLBGYPG-UHFFFAOYSA-N	C10H17NO2	CC(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	145.9923591
Anatalline|C12454	238.1349477	-1	[M-H]-	COWQBMIVVHLMNO-UHFFFAOYSA-N	C15H17N3	C1CNC(CC1C2=CN=CC=C2)C3=CN=CC=C3	Alkaloids and derivatives	164.0236857
Anatalline|C12454	260.1169477	-1	[M+Na-2H]-	COWQBMIVVHLMNO-UHFFFAOYSA-N	C15H17N3	C1CNC(CC1C2=CN=CC=C2)C3=CN=CC=C3	Alkaloids and derivatives	163.8644659
Anatalline|C12454	284.1404477	-1	[M+HCOO]-	COWQBMIVVHLMNO-UHFFFAOYSA-N	C15H17N3	C1CNC(CC1C2=CN=CC=C2)C3=CN=CC=C3	Alkaloids and derivatives	163.8126227
5-Aminopentanal|C12455	100.0767641	-1	[M-H]-	SZBGXBOFCGNPEU-UHFFFAOYSA-N	C5H11NO	C(CCN)CC=O	Alpha-hydrogen aldehydes	127.187453
5-Aminopentanal|C12455	122.0587641	-1	[M+Na-2H]-	SZBGXBOFCGNPEU-UHFFFAOYSA-N	C5H11NO	C(CCN)CC=O	Alpha-hydrogen aldehydes	130.9965173
5-Aminopentanal|C12455	146.0822641	-1	[M+HCOO]-	SZBGXBOFCGNPEU-UHFFFAOYSA-N	C5H11NO	C(CCN)CC=O	Alpha-hydrogen aldehydes	135.207081
3-Dimethylallyl-4-hydroxyphenylpyruvate|C12456	247.0975591	-1	[M-H]-	VRMYGSOHQOAIFX-UHFFFAOYSA-N	C14H16O4	CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)O)O)C	Phenylpyruvic acid derivatives	158.415687
3-Dimethylallyl-4-hydroxyphenylpyruvate|C12456	269.0795591	-1	[M+Na-2H]-	VRMYGSOHQOAIFX-UHFFFAOYSA-N	C14H16O4	CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)O)O)C	Phenylpyruvic acid derivatives	158.5998851
3-Dimethylallyl-4-hydroxyphenylpyruvate|C12456	293.1030591	-1	[M+HCOO]-	VRMYGSOHQOAIFX-UHFFFAOYSA-N	C14H16O4	CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)O)O)C	Phenylpyruvic acid derivatives	158.9187452
3-Dimethylallyl-4-hydroxymandelic acid|C12457	235.0975591	-1	[M-H]-	VBHJEUYYPUPECH-UHFFFAOYSA-N	C13H16O4	CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C	1-hydroxy-2-unsubstituted benzenoids	154.8711854
3-Dimethylallyl-4-hydroxymandelic acid|C12457	257.0795591	-1	[M+Na-2H]-	VBHJEUYYPUPECH-UHFFFAOYSA-N	C13H16O4	CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C	1-hydroxy-2-unsubstituted benzenoids	155.1827896
3-Dimethylallyl-4-hydroxymandelic acid|C12457	281.1030591	-1	[M+HCOO]-	VBHJEUYYPUPECH-UHFFFAOYSA-N	C13H16O4	CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C	1-hydroxy-2-unsubstituted benzenoids	155.6337388
3-Dimethylallyl-4-hydroxybenzoate|C12458	205.0869944	-1	[M-H]-	LBSJJNAMGVDGCU-UHFFFAOYSA-N	C12H14O3	CC(=CCC1=C(C=CC(=C1)C(=O)O)O)C	Hydroxybenzoic acid derivatives	145.9140634
3-Dimethylallyl-4-hydroxybenzoate|C12458	227.0689944	-1	[M+Na-2H]-	LBSJJNAMGVDGCU-UHFFFAOYSA-N	C12H14O3	CC(=CCC1=C(C=CC(=C1)C(=O)O)O)C	Hydroxybenzoic acid derivatives	146.3178765
3-Dimethylallyl-4-hydroxybenzoate|C12458	251.0924944	-1	[M+HCOO]-	LBSJJNAMGVDGCU-UHFFFAOYSA-N	C12H14O3	CC(=CCC1=C(C=CC(=C1)C(=O)O)O)C	Hydroxybenzoic acid derivatives	146.8568654
3-Dimethylallyl-4-hydroxybenzaldehyde|C12459	189.0920798	-1	[M-H]-	XHFURSFUHFDPTB-UHFFFAOYSA-N	C12H14O2	CC(=CCC1=C(C=CC(=C1)C=O)O)C	Hydroxybenzaldehydes	142.5950657
3-Dimethylallyl-4-hydroxybenzaldehyde|C12459	211.0740798	-1	[M+Na-2H]-	XHFURSFUHFDPTB-UHFFFAOYSA-N	C12H14O2	CC(=CCC1=C(C=CC(=C1)C=O)O)C	Hydroxybenzaldehydes	143.1492951
3-Dimethylallyl-4-hydroxybenzaldehyde|C12459	235.0975798	-1	[M+HCOO]-	XHFURSFUHFDPTB-UHFFFAOYSA-N	C12H14O2	CC(=CCC1=C(C=CC(=C1)C=O)O)C	Hydroxybenzaldehydes	143.8487554
3-Amino-4,7-dihydroxy-8-methylcoumarin|C12466	206.0458578	-1	[M-H]-	RYDWGVPXXFYEQD-UHFFFAOYSA-N	C10H9NO4	CC1=C(C=CC2=C1OC(=O)C(=C2O)N)O	7-hydroxycoumarins	143.0690683
3-Amino-4,7-dihydroxy-8-methylcoumarin|C12466	228.0278578	-1	[M+Na-2H]-	RYDWGVPXXFYEQD-UHFFFAOYSA-N	C10H9NO4	CC1=C(C=CC2=C1OC(=O)C(=C2O)N)O	7-hydroxycoumarins	143.1368719
3-Amino-4,7-dihydroxy-8-methylcoumarin|C12466	252.0513578	-1	[M+HCOO]-	RYDWGVPXXFYEQD-UHFFFAOYSA-N	C10H9NO4	CC1=C(C=CC2=C1OC(=O)C(=C2O)N)O	7-hydroxycoumarins	143.3025216
3-Amino-4,7-dihydroxycoumarin|C12468	192.0302078	-1	[M-H]-	QVNNPTBCHMRANE-UHFFFAOYSA-N	C9H7NO4	C1=CC2=C(C=C1O)OC(=O)C(=C2O)N	7-hydroxycoumarins	138.0438878
3-Amino-4,7-dihydroxycoumarin|C12468	214.0122078	-1	[M+Na-2H]-	QVNNPTBCHMRANE-UHFFFAOYSA-N	C9H7NO4	C1=CC2=C(C=C1O)OC(=O)C(=C2O)N	7-hydroxycoumarins	138.1985411
3-Amino-4,7-dihydroxycoumarin|C12468	238.0357078	-1	[M+HCOO]-	QVNNPTBCHMRANE-UHFFFAOYSA-N	C9H7NO4	C1=CC2=C(C=C1O)OC(=O)C(=C2O)N	7-hydroxycoumarins	138.4534155
3-Amino-4,7-dihydroxy-8-chlorocoumarin|C12469	225.9912354	-1	[M-H]-	IUKNBHUPGHNINH-UHFFFAOYSA-N	C9H6ClNO4	C1=CC(=C(C2=C1C(=C(C(=O)O2)N)O)Cl)O	7-hydroxycoumarins	142.0997422
3-Amino-4,7-dihydroxy-8-chlorocoumarin|C12469	247.9732354	-1	[M+Na-2H]-	IUKNBHUPGHNINH-UHFFFAOYSA-N	C9H6ClNO4	C1=CC(=C(C2=C1C(=C(C(=O)O2)N)O)Cl)O	7-hydroxycoumarins	142.1388893
3-Amino-4,7-dihydroxy-8-chlorocoumarin|C12469	271.9967354	-1	[M+HCOO]-	IUKNBHUPGHNINH-UHFFFAOYSA-N	C9H6ClNO4	C1=CC(=C(C2=C1C(=C(C(=O)O2)N)O)Cl)O	7-hydroxycoumarins	142.2734235
Chlorobiocic acid|C12471	414.0749651	-1	[M-H]-	GQENLIMEQYDTDJ-UHFFFAOYSA-N	C21H18ClNO6	CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O)Cl)OC2=O)O)O)C	7-hydroxycoumarins	192.1963599
Chlorobiocic acid|C12471	436.0569651	-1	[M+Na-2H]-	GQENLIMEQYDTDJ-UHFFFAOYSA-N	C21H18ClNO6	CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O)Cl)OC2=O)O)O)C	7-hydroxycoumarins	191.795028
Chlorobiocic acid|C12471	460.0804651	-1	[M+HCOO]-	GQENLIMEQYDTDJ-UHFFFAOYSA-N	C21H18ClNO6	CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O)Cl)OC2=O)O)O)C	7-hydroxycoumarins	191.5077722
Novclobiocin 105|C12472	574.1485241	-1	[M-H]-	PVBGAGFRLSUWAK-CXTNQITHSA-N	C28H30ClNO10	CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)O)O)O)Cl)OC2=O)O)O)C	Coumarin glycosides	225.5369305
Novclobiocin 105|C12472	596.1305241	-1	[M+Na-2H]-	PVBGAGFRLSUWAK-CXTNQITHSA-N	C28H30ClNO10	CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)O)O)O)Cl)OC2=O)O)O)C	Coumarin glycosides	227.2151607
Novclobiocin 105|C12472	620.1540241	-1	[M+HCOO]-	PVBGAGFRLSUWAK-CXTNQITHSA-N	C28H30ClNO10	CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)O)O)O)Cl)OC2=O)O)O)C	Coumarin glycosides	229.2010198
Novclobiocin 104|C12473	588.1641742	-1	[M-H]-	FLWNVTUDIWPFJL-ZJTSJXPUSA-N	C29H32ClNO10	CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O)Cl)OC2=O)O)O)C	Coumarin glycosides	229.7054881
Novclobiocin 104|C12473	610.1461742	-1	[M+Na-2H]-	FLWNVTUDIWPFJL-ZJTSJXPUSA-N	C29H32ClNO10	CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O)Cl)OC2=O)O)O)C	Coumarin glycosides	231.594171
Novclobiocin 104|C12473	634.1696742	-1	[M+HCOO]-	FLWNVTUDIWPFJL-ZJTSJXPUSA-N	C29H32ClNO10	CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O)Cl)OC2=O)O)O)C	Coumarin glycosides	233.8086976
Novobiocic acid|C12474	394.1295876	-1	[M-H]-	NMCFFEJWADWZTI-UHFFFAOYSA-N	C22H21NO6	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O	7-hydroxycoumarins	195.124803
Novobiocic acid|C12474	416.1115876	-1	[M+Na-2H]-	NMCFFEJWADWZTI-UHFFFAOYSA-N	C22H21NO6	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O	7-hydroxycoumarins	194.8290388
Novobiocic acid|C12474	440.1350876	-1	[M+HCOO]-	NMCFFEJWADWZTI-UHFFFAOYSA-N	C22H21NO6	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O	7-hydroxycoumarins	194.6566445
Demethyldecarbamoylnovobiocin|C12475	554.2031465	-1	[M-H]-	ZCIRPBAEIIAERP-ZJTSJXPUSA-N	C29H33NO10	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)O)O)O	Coumarin glycosides	225.5115071
Demethyldecarbamoylnovobiocin|C12475	576.1851465	-1	[M+Na-2H]-	ZCIRPBAEIIAERP-ZJTSJXPUSA-N	C29H33NO10	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)O)O)O	Coumarin glycosides	227.286828
Demethyldecarbamoylnovobiocin|C12475	600.2086465	-1	[M+HCOO]-	ZCIRPBAEIIAERP-ZJTSJXPUSA-N	C29H33NO10	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)O)O)O	Coumarin glycosides	229.37996
Decarbamoylnovobiocin|C12476	568.2187966	-1	[M-H]-	UZHGFJZFJRMSOS-NANZAVOOSA-N	C30H35NO10	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O	Coumarin glycosides	229.938353
Decarbamoylnovobiocin|C12476	590.2007966	-1	[M+Na-2H]-	UZHGFJZFJRMSOS-NANZAVOOSA-N	C30H35NO10	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O	Coumarin glycosides	231.9344701
Decarbamoylnovobiocin|C12476	614.2242966	-1	[M+HCOO]-	UZHGFJZFJRMSOS-NANZAVOOSA-N	C30H35NO10	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O	Coumarin glycosides	234.2675012
3-Methylpyrrole-2,4-dicarboxylic acid|C12477	168.0302078	-1	[M-H]-	DVIKMLHVAWYDMS-UHFFFAOYSA-N	C7H7NO4	CC1=C(NC=C1C(=O)O)C(=O)O	Pyrrole 2-carboxylic acids	131.0759975
3-Methylpyrrole-2,4-dicarboxylic acid|C12477	190.0122078	-1	[M+Na-2H]-	DVIKMLHVAWYDMS-UHFFFAOYSA-N	C7H7NO4	CC1=C(NC=C1C(=O)O)C(=O)O	Pyrrole 2-carboxylic acids	132.1129914
3-Methylpyrrole-2,4-dicarboxylic acid|C12477	214.0357078	-1	[M+HCOO]-	DVIKMLHVAWYDMS-UHFFFAOYSA-N	C7H7NO4	CC1=C(NC=C1C(=O)O)C(=O)O	Pyrrole 2-carboxylic acids	133.3165098
Coumeroic acid|C12478	357.0728009	-1	[M-H]-	DBCRBUVJYHSJEQ-UHFFFAOYSA-N	C17H14N2O7	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=C(C(=CN3)C(=O)O)C)O	7-hydroxycoumarins	181.9414897
Coumeroic acid|C12478	379.0548009	-1	[M+Na-2H]-	DBCRBUVJYHSJEQ-UHFFFAOYSA-N	C17H14N2O7	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=C(C(=CN3)C(=O)O)C)O	7-hydroxycoumarins	181.5086931
Coumeroic acid|C12478	403.0783009	-1	[M+HCOO]-	DBCRBUVJYHSJEQ-UHFFFAOYSA-N	C17H14N2O7	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=C(C(=CN3)C(=O)O)C)O	7-hydroxycoumarins	181.1721053
Coumermic acid|C12479	546.115394	-1	[M-H]-	KUACUXAJPDYURP-UHFFFAOYSA-N	C27H21N3O10	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CNC(=C3C)C(=O)NC4=C(C5=C(C(=C(C=C5)O)C)OC4=O)O)O	7-hydroxycoumarins	216.3588272
Coumermic acid|C12479	568.097394	-1	[M+Na-2H]-	KUACUXAJPDYURP-UHFFFAOYSA-N	C27H21N3O10	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CNC(=C3C)C(=O)NC4=C(C5=C(C(=C(C=C5)O)C)OC4=O)O)O	7-hydroxycoumarins	217.0042007
Coumermic acid|C12479	592.120894	-1	[M+HCOO]-	KUACUXAJPDYURP-UHFFFAOYSA-N	C27H21N3O10	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CNC(=C3C)C(=O)NC4=C(C5=C(C(=C(C=C5)O)C)OC4=O)O)O	7-hydroxycoumarins	217.8652395
Coumermycin D|C12480	894.2938121	-1	[M-H]-	MDWKFXALIRELND-UYUGCTTCSA-N	C43H49N3O18	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CNC(=C3C)C(=O)NC4=C(C5=C(C(=C(C=C5)O[C@H]6[C@@H]([C@@H]([C@H](C(O6)(C)C)OC)O)O)C)OC4=O)O)O[C@H]7[C@@H]([C@@H]([C@H](C(O7)(C)C)OC)O)O	Coumarin glycosides	270.9884908
Coumermycin D|C12480	916.2758121	-1	[M+Na-2H]-	MDWKFXALIRELND-UYUGCTTCSA-N	C43H49N3O18	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CNC(=C3C)C(=O)NC4=C(C5=C(C(=C(C=C5)O[C@H]6[C@@H]([C@@H]([C@H](C(O6)(C)C)OC)O)O)C)OC4=O)O)O[C@H]7[C@@H]([C@@H]([C@H](C(O7)(C)C)OC)O)O	Coumarin glycosides	275.7964402
Coumermycin D|C12480	940.2993121	-1	[M+HCOO]-	MDWKFXALIRELND-UYUGCTTCSA-N	C43H49N3O18	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CNC(=C3C)C(=O)NC4=C(C5=C(C(=C(C=C5)O[C@H]6[C@@H]([C@@H]([C@H](C(O6)(C)C)OC)O)O)C)OC4=O)O)O[C@H]7[C@@H]([C@@H]([C@H](C(O7)(C)C)OC)O)O	Coumarin glycosides	281.0902228
dTDP-5-dimethyl-L-lyxose|C12481	561.0891917	-1	[M-H]-	DVDRTBMEUQUIJJ-FNTRQBMGSA-N	C17H28N2O15P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@H](C(O3)(C)C)O)O)O)O	Pyrimidine nucleotide sugars	211.2858684
dTDP-5-dimethyl-L-lyxose|C12481	583.0711917	-1	[M+Na-2H]-	DVDRTBMEUQUIJJ-FNTRQBMGSA-N	C17H28N2O15P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@H](C(O3)(C)C)O)O)O)O	Pyrimidine nucleotide sugars	212.875948
dTDP-5-dimethyl-L-lyxose|C12481	607.0946917	-1	[M+HCOO]-	DVDRTBMEUQUIJJ-FNTRQBMGSA-N	C17H28N2O15P2	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@@H]([C@H](C(O3)(C)C)O)O)O)O	Pyrimidine nucleotide sugars	214.7589943
Boric acid|C12486	61.01022438	-1	[M-H]-	KGBXLFKZBHKPEV-UHFFFAOYSA-N	BH3O3	B(O)(O)O	Miscellaneous borates	134.68976
Boric acid|C12486	82.99222438	-1	[M+Na-2H]-	KGBXLFKZBHKPEV-UHFFFAOYSA-N	BH3O3	B(O)(O)O	Miscellaneous borates	141.5631512
Boric acid|C12486	107.0157244	-1	[M+HCOO]-	KGBXLFKZBHKPEV-UHFFFAOYSA-N	BH3O3	B(O)(O)O	Miscellaneous borates	149.0820456
Butenafine hydrochloride|C12490	352.1837278	-1	[M-H]-	LJBSAUIFGPSHCN-UHFFFAOYSA-N	C23H28ClN	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	191.650581
Butenafine hydrochloride|C12490	374.1657278	-1	[M+Na-2H]-	LJBSAUIFGPSHCN-UHFFFAOYSA-N	C23H28ClN	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	191.4272221
Butenafine hydrochloride|C12490	398.1892278	-1	[M+HCOO]-	LJBSAUIFGPSHCN-UHFFFAOYSA-N	C23H28ClN	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	191.3274556
Pyrrolnitrin|C12491	254.9733328	-1	[M-H]-	QJBZDBLBQWFTPZ-UHFFFAOYSA-N	C10H6Cl2N2O2	C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl	Phenylpyrroles	139.4376138
Pyrrolnitrin|C12491	276.9553328	-1	[M+Na-2H]-	QJBZDBLBQWFTPZ-UHFFFAOYSA-N	C10H6Cl2N2O2	C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl	Phenylpyrroles	138.946724
Pyrrolnitrin|C12491	300.9788328	-1	[M+HCOO]-	QJBZDBLBQWFTPZ-UHFFFAOYSA-N	C10H6Cl2N2O2	C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl	Phenylpyrroles	138.5075397
Magnesium sulfate|C12505	245.0034241	-1	[M-H]-	WRUGWIBCXHJTDG-UHFFFAOYSA-L	H14MgO11S	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mg+2]	NA	181.6171022
Magnesium sulfate|C12505	266.9854241	-1	[M+Na-2H]-	WRUGWIBCXHJTDG-UHFFFAOYSA-L	H14MgO11S	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mg+2]	NA	188.1237495
Magnesium sulfate|C12505	291.0089241	-1	[M+HCOO]-	WRUGWIBCXHJTDG-UHFFFAOYSA-L	H14MgO11S	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mg+2]	NA	195.2471725
Nateglinide|C12508	316.1917939	-1	[M-H]-	OELFLUMRDSZNSF-OFLPRAFFSA-N	C19H27NO3	CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O	Phenylalanine and derivatives	179.8963086
Nateglinide|C12508	338.1737939	-1	[M+Na-2H]-	OELFLUMRDSZNSF-OFLPRAFFSA-N	C19H27NO3	CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O	Phenylalanine and derivatives	180.2808076
Nateglinide|C12508	362.1972939	-1	[M+HCOO]-	OELFLUMRDSZNSF-OFLPRAFFSA-N	C19H27NO3	CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O	Phenylalanine and derivatives	180.8372902
Eplerenone|C12512	413.1969389	-1	[M-H]-	JUKPWJGBANNWMW-VWBFHTRKSA-N	C24H30O6	C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC	Spironolactones and derivatives	204.1895545
Eplerenone|C12512	435.1789389	-1	[M+Na-2H]-	JUKPWJGBANNWMW-VWBFHTRKSA-N	C24H30O6	C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC	Spironolactones and derivatives	204.7587187
Eplerenone|C12512	459.2024389	-1	[M+HCOO]-	JUKPWJGBANNWMW-VWBFHTRKSA-N	C24H30O6	C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC	Spironolactones and derivatives	205.5404397
Glutaral|C12518	99.0451296	-1	[M-H]-	SXRSQZLOMIGNAQ-UHFFFAOYSA-N	C5H8O2	C(CC=O)CC=O	Alpha-hydrogen aldehydes	126.8865814
Glutaral|C12518	121.0271296	-1	[M+Na-2H]-	SXRSQZLOMIGNAQ-UHFFFAOYSA-N	C5H8O2	C(CC=O)CC=O	Alpha-hydrogen aldehydes	130.6492126
Glutaral|C12518	145.0506296	-1	[M+HCOO]-	SXRSQZLOMIGNAQ-UHFFFAOYSA-N	C5H8O2	C(CC=O)CC=O	Alpha-hydrogen aldehydes	134.8065795
Tazarotene|C12531	350.1220001	-1	[M-H]-	OGQICQVSFDPSEI-UHFFFAOYSA-N	C21H21NO2S	CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C	Retinoids	186.9253889
Tazarotene|C12531	372.1040001	-1	[M+Na-2H]-	OGQICQVSFDPSEI-UHFFFAOYSA-N	C21H21NO2S	CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C	Retinoids	186.7032953
Tazarotene|C12531	396.1275001	-1	[M+HCOO]-	OGQICQVSFDPSEI-UHFFFAOYSA-N	C21H21NO2S	CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C	Retinoids	186.6163491
Tranexamic acid|C12535	156.1029788	-1	[M-H]-	GYDJEQRTZSCIOI-UHFFFAOYSA-N	C8H15NO2	C1CC(CCC1CN)C(=O)O	Amino acids	136.7862233
Tranexamic acid|C12535	178.0849788	-1	[M+Na-2H]-	GYDJEQRTZSCIOI-UHFFFAOYSA-N	C8H15NO2	C1CC(CCC1CN)C(=O)O	Amino acids	138.3054543
Tranexamic acid|C12535	202.1084788	-1	[M+HCOO]-	GYDJEQRTZSCIOI-UHFFFAOYSA-N	C8H15NO2	C1CC(CCC1CN)C(=O)O	Amino acids	140.0423714
Benzyl benzoate|C12537	211.0764297	-1	[M-H]-	SESFRYSPDFLNCH-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2	Benzoic acid esters	150.7870151
Benzyl benzoate|C12537	233.0584297	-1	[M+Na-2H]-	SESFRYSPDFLNCH-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2	Benzoic acid esters	150.5440576
Benzyl benzoate|C12537	257.0819297	-1	[M+HCOO]-	SESFRYSPDFLNCH-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2	Benzoic acid esters	150.3736623
Benzethonium chloride|C12539	446.2831076	-1	[M-H]-	UREZNYTWGJKWBI-UHFFFAOYSA-M	C27H42ClNO2	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]	Phenylpropanes	211.8428839
Benzethonium chloride|C12539	468.2651076	-1	[M+Na-2H]-	UREZNYTWGJKWBI-UHFFFAOYSA-M	C27H42ClNO2	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]	Phenylpropanes	213.964211
Benzethonium chloride|C12539	492.2886076	-1	[M+HCOO]-	UREZNYTWGJKWBI-UHFFFAOYSA-M	C27H42ClNO2	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]	Phenylpropanes	216.387712
Sulfamonomethoxine|C12540	279.0557113	-1	[M-H]-	WMPXPUYPYQKQCX-UHFFFAOYSA-N	C11H12N4O3S	COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	160.3123209
Sulfamonomethoxine|C12540	301.0377113	-1	[M+Na-2H]-	WMPXPUYPYQKQCX-UHFFFAOYSA-N	C11H12N4O3S	COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	160.2554071
Sulfamonomethoxine|C12540	325.0612113	-1	[M+HCOO]-	WMPXPUYPYQKQCX-UHFFFAOYSA-N	C11H12N4O3S	COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	160.2998602
Oxethazaine|C12552	466.3074925	-1	[M-H]-	FTLDJPRFCGDUFH-UHFFFAOYSA-N	C28H41N3O3	CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2	Amphetamines and derivatives	215.7034603
Oxethazaine|C12552	488.2894925	-1	[M+Na-2H]-	FTLDJPRFCGDUFH-UHFFFAOYSA-N	C28H41N3O3	CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2	Amphetamines and derivatives	217.5944302
Oxethazaine|C12552	512.3129925	-1	[M+HCOO]-	FTLDJPRFCGDUFH-UHFFFAOYSA-N	C28H41N3O3	CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2	Amphetamines and derivatives	219.8152369
Potassium acetate|C12554	96.96971104	-1	[M-H]-	SCVFZCLFOSHCOH-UHFFFAOYSA-M	C2H3KO2	CC(=O)[O-].[K+]	NA	149.9489715
Potassium acetate|C12554	118.951711	-1	[M+Na-2H]-	SCVFZCLFOSHCOH-UHFFFAOYSA-M	C2H3KO2	CC(=O)[O-].[K+]	NA	156.7542999
Potassium acetate|C12554	142.975211	-1	[M+HCOO]-	SCVFZCLFOSHCOH-UHFFFAOYSA-M	C2H3KO2	CC(=O)[O-].[K+]	NA	164.1982552
Cefepime hydrochloride|C12557	569.0815802	-1	[M-H]-	LRAJHPGSGBRUJN-OMIVUECESA-N	C19H28Cl2N6O6S2	C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-]	N-acyl-alpha amino acids and derivatives	216.9166454
Cefepime hydrochloride|C12557	591.0635802	-1	[M+Na-2H]-	LRAJHPGSGBRUJN-OMIVUECESA-N	C19H28Cl2N6O6S2	C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-]	N-acyl-alpha amino acids and derivatives	218.649404
Cefepime hydrochloride|C12557	615.0870802	-1	[M+HCOO]-	LRAJHPGSGBRUJN-OMIVUECESA-N	C19H28Cl2N6O6S2	C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-]	N-acyl-alpha amino acids and derivatives	220.6337987
Saquinavir mesylate|C12560	765.3650841	-1	[M-H]-	IRHXGOXEBNJUSN-YOXDLBRISA-N	C39H54N6O8S	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O.CS(=O)(=O)O	Quinoline carboxamides	238.4126345
Saquinavir mesylate|C12560	787.3470841	-1	[M+Na-2H]-	IRHXGOXEBNJUSN-YOXDLBRISA-N	C39H54N6O8S	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O.CS(=O)(=O)O	Quinoline carboxamides	242.9425962
Saquinavir mesylate|C12560	811.3705841	-1	[M+HCOO]-	IRHXGOXEBNJUSN-YOXDLBRISA-N	C39H54N6O8S	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O.CS(=O)(=O)O	Quinoline carboxamides	247.9895108
Aripiprazole|C12564	446.1407327	-1	[M-H]-	CEUORZQYGODEFX-UHFFFAOYSA-N	C23H27Cl2N3O2	C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl	Phenylpiperazines	199.2169825
Aripiprazole|C12564	468.1227327	-1	[M+Na-2H]-	CEUORZQYGODEFX-UHFFFAOYSA-N	C23H27Cl2N3O2	C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl	Phenylpiperazines	199.723928
Aripiprazole|C12564	492.1462327	-1	[M+HCOO]-	CEUORZQYGODEFX-UHFFFAOYSA-N	C23H27Cl2N3O2	C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl	Phenylpiperazines	200.4312673
Zinc oxide|C12570	78.91675682	-1	[M-H]-	RNWHGQJWIACOKP-UHFFFAOYSA-N	OZn	[O-2].[Zn+2]	NA	348.6824779
Zinc oxide|C12570	100.8987568	-1	[M+Na-2H]-	RNWHGQJWIACOKP-UHFFFAOYSA-N	OZn	[O-2].[Zn+2]	NA	360.9243133
Zinc oxide|C12570	124.9222568	-1	[M+HCOO]-	RNWHGQJWIACOKP-UHFFFAOYSA-N	OZn	[O-2].[Zn+2]	NA	374.2451595
Pheniramine maleate|C12574	355.1663074	-1	[M-H]-	SSOXZAQUVINQSA-BTJKTKAUSA-N	C20H24N2O4	CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O	Pheniramines	187.9061549
Pheniramine maleate|C12574	377.1483074	-1	[M+Na-2H]-	SSOXZAQUVINQSA-BTJKTKAUSA-N	C20H24N2O4	CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O	Pheniramines	188.2591242
Pheniramine maleate|C12574	401.1718074	-1	[M+HCOO]-	SSOXZAQUVINQSA-BTJKTKAUSA-N	C20H24N2O4	CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O	Pheniramines	188.7861231
Trilostane|C12580	328.1917939	-1	[M-H]-	KVJXBPDAXMEYOA-CXANFOAXSA-N	C20H27NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C	Estrane steroids	185.6659997
Trilostane|C12580	350.1737939	-1	[M+Na-2H]-	KVJXBPDAXMEYOA-CXANFOAXSA-N	C20H27NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C	Estrane steroids	185.5908322
Trilostane|C12580	374.1972939	-1	[M+HCOO]-	KVJXBPDAXMEYOA-CXANFOAXSA-N	C20H27NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C	Estrane steroids	185.6511628
Pheneturide|C12590	205.0982278	-1	[M-H]-	AJOQSQHYDOFIOX-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)C(=O)NC(=O)N	Phenylpropanes	147.6418579
Pheneturide|C12590	227.0802278	-1	[M+Na-2H]-	AJOQSQHYDOFIOX-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)C(=O)NC(=O)N	Phenylpropanes	148.2275299
Pheneturide|C12590	251.1037278	-1	[M+HCOO]-	AJOQSQHYDOFIOX-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)C(=O)NC(=O)N	Phenylpropanes	148.962964
Emtricitabine|C12599	246.0353905	-1	[M-H]-	XQSPYNMVSIKCOC-NTSWFWBYSA-N	C8H10FN3O3S	C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F	3'-thia pyrimidine nucleosides	150.0448674
Emtricitabine|C12599	268.0173905	-1	[M+Na-2H]-	XQSPYNMVSIKCOC-NTSWFWBYSA-N	C8H10FN3O3S	C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F	3'-thia pyrimidine nucleosides	150.1796341
Emtricitabine|C12599	292.0408905	-1	[M+HCOO]-	XQSPYNMVSIKCOC-NTSWFWBYSA-N	C8H10FN3O3S	C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F	3'-thia pyrimidine nucleosides	150.4187172
Phenolsulfonphthalein|C12600	353.0488947	-1	[M-H]-	BELBBZDIHDAJOR-UHFFFAOYSA-N	C19H14O5S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	Benzofuranones	178.5701645
Phenolsulfonphthalein|C12600	375.0308947	-1	[M+Na-2H]-	BELBBZDIHDAJOR-UHFFFAOYSA-N	C19H14O5S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	Benzofuranones	177.6543254
Phenolsulfonphthalein|C12600	399.0543947	-1	[M+HCOO]-	BELBBZDIHDAJOR-UHFFFAOYSA-N	C19H14O5S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	Benzofuranones	176.7922865
Sodium bicarbonate|C12603	82.97503818	-1	[M-H]-	UIIMBOGNXHQVGW-UHFFFAOYSA-M	CHNaO3	C(=O)(O)[O-].[Na+]	NA	46.35768377
Sodium bicarbonate|C12603	104.9570382	-1	[M+Na-2H]-	UIIMBOGNXHQVGW-UHFFFAOYSA-M	CHNaO3	C(=O)(O)[O-].[Na+]	NA	52.20479998
Sodium bicarbonate|C12603	128.9805382	-1	[M+HCOO]-	UIIMBOGNXHQVGW-UHFFFAOYSA-M	CHNaO3	C(=O)(O)[O-].[Na+]	NA	58.60761656
Novobiocin sodium|C12609	633.2065545	-1	[M-H]-	WWPRGAYLRGSOSU-RNROJPEYSA-M	C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O.[Na+]	NA	234.5676357
Novobiocin sodium|C12609	655.1885545	-1	[M+Na-2H]-	WWPRGAYLRGSOSU-RNROJPEYSA-M	C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O.[Na+]	NA	237.5096837
Novobiocin sodium|C12609	679.2120545	-1	[M+HCOO]-	WWPRGAYLRGSOSU-RNROJPEYSA-M	C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O.[Na+]	NA	240.8606583
Sulfamethopyrazine|C12616	279.0557113	-1	[M-H]-	KXRZBTAEDBELFD-UHFFFAOYSA-N	C11H12N4O3S	COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonamides	159.4901965
Sulfamethopyrazine|C12616	301.0377113	-1	[M+Na-2H]-	KXRZBTAEDBELFD-UHFFFAOYSA-N	C11H12N4O3S	COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonamides	159.4301534
Sulfamethopyrazine|C12616	325.0612113	-1	[M+HCOO]-	KXRZBTAEDBELFD-UHFFFAOYSA-N	C11H12N4O3S	COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonamides	159.4701184
trans-3-Hydroxycinnamate|C12621	163.0400442	-1	[M-H]-	KKSDGJDHHZEWEP-SNAWJCMRSA-N	C9H8O3	C1=CC(=CC(=C1)O)/C=C/C(=O)O	Hydroxycinnamic acids	131.5707336
trans-3-Hydroxycinnamate|C12621	185.0220442	-1	[M+Na-2H]-	KKSDGJDHHZEWEP-SNAWJCMRSA-N	C9H8O3	C1=CC(=CC(=C1)O)/C=C/C(=O)O	Hydroxycinnamic acids	132.5040914
trans-3-Hydroxycinnamate|C12621	209.0455442	-1	[M+HCOO]-	KKSDGJDHHZEWEP-SNAWJCMRSA-N	C9H8O3	C1=CC(=CC(=C1)O)/C=C/C(=O)O	Hydroxycinnamic acids	133.6008109
cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol|C12622	181.0506089	-1	[M-H]-	AEUBLTTWYCDTGM-HXOXMVQHSA-N	C9H10O4	C1=C[C@@H]([C@@H](C(=C1)/C=C/C(=O)O)O)O	1,2-diols	136.8616645
cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol|C12622	203.0326089	-1	[M+Na-2H]-	AEUBLTTWYCDTGM-HXOXMVQHSA-N	C9H10O4	C1=C[C@@H]([C@@H](C(=C1)/C=C/C(=O)O)O)O	1,2-diols	137.6691462
cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol|C12622	227.0561089	-1	[M+HCOO]-	AEUBLTTWYCDTGM-HXOXMVQHSA-N	C9H10O4	C1=C[C@@H]([C@@H](C(=C1)/C=C/C(=O)O)O)O	1,2-diols	138.6342307
trans-2,3-Dihydroxycinnamate|C12623	179.0349588	-1	[M-H]-	SIUKXCMDYPYCLH-SNAWJCMRSA-N	C9H8O4	C1=CC(=C(C(=C1)O)O)/C=C/C(=O)O	Hydroxycinnamic acids	134.467106
trans-2,3-Dihydroxycinnamate|C12623	201.0169588	-1	[M+Na-2H]-	SIUKXCMDYPYCLH-SNAWJCMRSA-N	C9H8O4	C1=CC(=C(C(=C1)O)O)/C=C/C(=O)O	Hydroxycinnamic acids	135.1731806
trans-2,3-Dihydroxycinnamate|C12623	225.0404588	-1	[M+HCOO]-	SIUKXCMDYPYCLH-SNAWJCMRSA-N	C9H8O4	C1=CC(=C(C(=C1)O)O)/C=C/C(=O)O	Hydroxycinnamic acids	136.0256961
2-Hydroxy-6-ketononatrienedioate|C12624	211.024788	-1	[M-H]-	WCJYZUFKKTYNLB-PFCALIJCSA-N	C9H8O6	C(=C\C(=O)/C=C/C(=O)O)\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	141.2779132
2-Hydroxy-6-ketononatrienedioate|C12624	233.006788	-1	[M+Na-2H]-	WCJYZUFKKTYNLB-PFCALIJCSA-N	C9H8O6	C(=C\C(=O)/C=C/C(=O)O)\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	141.9479975
2-Hydroxy-6-ketononatrienedioate|C12624	257.030288	-1	[M+HCOO]-	WCJYZUFKKTYNLB-PFCALIJCSA-N	C9H8O6	C(=C\C(=O)/C=C/C(=O)O)\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	142.776574
Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)|C12625	531.114391	-1	[M-H]-	VRCBYTZZZFFKEN-RBZNUJCTSA-N	C25H24O13	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O	Isoflavonoid O-glycosides	214.4968542
Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)|C12625	553.096391	-1	[M+Na-2H]-	VRCBYTZZZFFKEN-RBZNUJCTSA-N	C25H24O13	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O	Isoflavonoid O-glycosides	215.9366472
Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)|C12625	577.119891	-1	[M+HCOO]-	VRCBYTZZZFFKEN-RBZNUJCTSA-N	C25H24O13	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O	Isoflavonoid O-glycosides	217.6667069
Apigenin 7-O-neohesperidoside|C12627	577.1562559	-1	[M-H]-	RPMNUQRUHXIGHK-PYXJVEIZSA-N	C27H30O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	222.168329
Apigenin 7-O-neohesperidoside|C12627	599.1382559	-1	[M+Na-2H]-	RPMNUQRUHXIGHK-PYXJVEIZSA-N	C27H30O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	224.1472493
Apigenin 7-O-neohesperidoside|C12627	623.1617559	-1	[M+HCOO]-	RPMNUQRUHXIGHK-PYXJVEIZSA-N	C27H30O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	226.4640443
Vitexin 2''-O-beta-L-rhamnoside|C12628	577.1562559	-1	[M-H]-	LYGPBZVKGHHTIE-HUBYJIGHSA-N	C27H30O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	230.8394309
Vitexin 2''-O-beta-L-rhamnoside|C12628	599.1382559	-1	[M+Na-2H]-	LYGPBZVKGHHTIE-HUBYJIGHSA-N	C27H30O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	233.0847655
Vitexin 2''-O-beta-L-rhamnoside|C12628	623.1617559	-1	[M+HCOO]-	LYGPBZVKGHHTIE-HUBYJIGHSA-N	C27H30O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	235.6982488
Isoswertisin 2''-rhamnoside|C12629	591.171906	-1	[M-H]-	HFUYHHROXLKXRR-WBXLRLGPSA-N	C28H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	234.5858302
Isoswertisin 2''-rhamnoside|C12629	613.153906	-1	[M+Na-2H]-	HFUYHHROXLKXRR-WBXLRLGPSA-N	C28H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	237.1139328
Isoswertisin 2''-rhamnoside|C12629	637.177406	-1	[M+HCOO]-	HFUYHHROXLKXRR-WBXLRLGPSA-N	C28H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O	Flavonoid 8-C-glycosides	240.0336046
Scolymoside|C12630	593.1511705	-1	[M-H]-	SHPPXMGVUDNKLV-KMFFXDMSSA-N	C27H30O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	224.7782905
Scolymoside|C12630	615.1331705	-1	[M+Na-2H]-	SHPPXMGVUDNKLV-KMFFXDMSSA-N	C27H30O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	226.8740501
Scolymoside|C12630	639.1566705	-1	[M+HCOO]-	SHPPXMGVUDNKLV-KMFFXDMSSA-N	C27H30O15	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	Flavonoid-7-O-glycosides	229.316648
2-Hydroxy-2,3-dihydrogenistein|C12631	287.0560882	-1	[M-H]-	UQOJAGBSKPHQOG-UHFFFAOYSA-N	C15H12O6	C1=CC(=CC=C1C2C(OC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavanols	166.0820772
2-Hydroxy-2,3-dihydrogenistein|C12631	309.0380882	-1	[M+Na-2H]-	UQOJAGBSKPHQOG-UHFFFAOYSA-N	C15H12O6	C1=CC(=CC=C1C2C(OC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavanols	165.5103066
2-Hydroxy-2,3-dihydrogenistein|C12631	333.0615882	-1	[M+HCOO]-	UQOJAGBSKPHQOG-UHFFFAOYSA-N	C15H12O6	C1=CC(=CC=C1C2C(OC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavanols	165.0126972
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]|C12632	637.1046142	-1	[M-H]-	PBBVWJQPAZYQDB-DBFWEQBMSA-N	C27H26O18	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O	Flavonoid-7-O-glucuronides	231.0257129
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]|C12632	659.0866142	-1	[M+Na-2H]-	PBBVWJQPAZYQDB-DBFWEQBMSA-N	C27H26O18	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O	Flavonoid-7-O-glucuronides	233.1815311
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]|C12632	683.1101142	-1	[M+HCOO]-	PBBVWJQPAZYQDB-DBFWEQBMSA-N	C27H26O18	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O	Flavonoid-7-O-glucuronides	235.6848711
Laricitrin|C12633	331.0459174	-1	[M-H]-	CFYMYCCYMJIYAB-UHFFFAOYSA-N	C16H12O8	COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	173.7529956
Laricitrin|C12633	353.0279174	-1	[M+Na-2H]-	CFYMYCCYMJIYAB-UHFFFAOYSA-N	C16H12O8	COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	173.1873225
Laricitrin|C12633	377.0514174	-1	[M+HCOO]-	CFYMYCCYMJIYAB-UHFFFAOYSA-N	C16H12O8	COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	172.7062357
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside|C12634	609.1460851	-1	[M-H]-	LKZDFKLGDGSGEO-UJECXLDQSA-N	C27H30O16	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Flavonoid-3-O-glycosides	227.6112903
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside|C12634	631.1280851	-1	[M+Na-2H]-	LKZDFKLGDGSGEO-UJECXLDQSA-N	C27H30O16	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Flavonoid-3-O-glycosides	229.6095893
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside|C12634	655.1515851	-1	[M+HCOO]-	LKZDFKLGDGSGEO-UJECXLDQSA-N	C27H30O16	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O	Flavonoid-3-O-glycosides	231.9449592
Kaempferol 3-sophorotrioside|C12635	771.1989086	-1	[M-H]-	MGAFCXOXRHSKIA-MEBVLIOMSA-N	C33H40O21	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O	Flavonoid-3-O-glycosides	254.594899
Kaempferol 3-sophorotrioside|C12635	793.1809086	-1	[M+Na-2H]-	MGAFCXOXRHSKIA-MEBVLIOMSA-N	C33H40O21	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O	Flavonoid-3-O-glycosides	258.2501082
Kaempferol 3-sophorotrioside|C12635	817.2044086	-1	[M+HCOO]-	MGAFCXOXRHSKIA-MEBVLIOMSA-N	C33H40O21	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O	Flavonoid-3-O-glycosides	262.3606269
Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]|C12636	917.2356881	-1	[M-H]-	LFLDSGWMOQHQIG-WRICPQPISA-N	C42H46O23	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O)O)O)O	Flavonoid-3-O-glycosides	266.1572947
Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]|C12636	939.2176881	-1	[M+Na-2H]-	LFLDSGWMOQHQIG-WRICPQPISA-N	C42H46O23	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O)O)O)O	Flavonoid-3-O-glycosides	271.2083096
Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]|C12636	963.2411881	-1	[M+HCOO]-	LFLDSGWMOQHQIG-WRICPQPISA-N	C42H46O23	C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O)O)O)O	Flavonoid-3-O-glycosides	276.7751648
Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]|C12637	595.130435	-1	[M-H]-	NKFZLEYLWAFYEH-CJNLAGEVSA-N	C26H28O16	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	224.8823395
Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]|C12637	617.112435	-1	[M+Na-2H]-	NKFZLEYLWAFYEH-CJNLAGEVSA-N	C26H28O16	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	226.6879739
Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]|C12637	641.135935	-1	[M+HCOO]-	NKFZLEYLWAFYEH-CJNLAGEVSA-N	C26H28O16	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	228.8144358
Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)|C12638	549.0885702	-1	[M-H]-	NBQPHANHNTWDML-UJKBSQBPSA-N	C24H22O15	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O	Flavonoid-3-O-glycosides	216.8049517
Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)|C12638	571.0705702	-1	[M+Na-2H]-	NBQPHANHNTWDML-UJKBSQBPSA-N	C24H22O15	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O	Flavonoid-3-O-glycosides	218.0926574
Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)|C12638	595.0940702	-1	[M+HCOO]-	NBQPHANHNTWDML-UJKBSQBPSA-N	C24H22O15	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O	Flavonoid-3-O-glycosides	219.6567823
Quercimeritrin|C12639	463.0881762	-1	[M-H]-	BBFYUPYFXSSMNV-HMGRVEAOSA-N	C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	201.3475047
Quercimeritrin|C12639	485.0701762	-1	[M+Na-2H]-	BBFYUPYFXSSMNV-HMGRVEAOSA-N	C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	201.8749155
Quercimeritrin|C12639	509.0936762	-1	[M+HCOO]-	BBFYUPYFXSSMNV-HMGRVEAOSA-N	C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O	Flavonoid-7-O-glycosides	202.6093267
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside|C12640	756.1906896	-1	[M-H]-	MLLMLJXCGLXOIJ-AQAMAIGXSA-O	C36H37O18	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	247.6288082
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside|C12640	778.1726896	-1	[M+Na-2H]-	MLLMLJXCGLXOIJ-AQAMAIGXSA-O	C36H37O18	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	251.4469405
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside|C12640	802.1961896	-1	[M+HCOO]-	MLLMLJXCGLXOIJ-AQAMAIGXSA-O	C36H37O18	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	255.730464
4'''-Demalonylsalvianin|C12641	842.1910836	-1	[M-H]-	HWGACSBPJIKSNP-KMKFZPLVSA-O	C39H39O21	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	260.6991238
4'''-Demalonylsalvianin|C12641	864.1730836	-1	[M+Na-2H]-	HWGACSBPJIKSNP-KMKFZPLVSA-O	C39H39O21	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	265.2263648
4'''-Demalonylsalvianin|C12641	888.1965836	-1	[M+HCOO]-	HWGACSBPJIKSNP-KMKFZPLVSA-O	C39H39O21	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	270.2504765
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)|C12642	518.106566	-1	[M-H]-	XLZUBCUKXQFBKB-JZWLZXDTSA-O	C24H23O13	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	212.6570028
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)|C12642	540.088566	-1	[M+Na-2H]-	XLZUBCUKXQFBKB-JZWLZXDTSA-O	C24H23O13	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	213.763286
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)|C12642	564.112066	-1	[M+HCOO]-	XLZUBCUKXQFBKB-JZWLZXDTSA-O	C24H23O13	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	215.1308079
Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)|C12643	534.1014806	-1	[M-H]-	ROQLTZUOXIQBDO-JZWLZXDTSA-O	C24H23O14	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	214.9747071
Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)|C12643	556.0834806	-1	[M+Na-2H]-	ROQLTZUOXIQBDO-JZWLZXDTSA-O	C24H23O14	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	216.2085356
Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)|C12643	580.1069806	-1	[M+HCOO]-	ROQLTZUOXIQBDO-JZWLZXDTSA-O	C24H23O14	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	217.7145731
Pelargonidin 3-O-rutinoside|C12644	578.1640809	-1	[M-H]-	IFYOHQQBIKDHFT-ASZXTAQUSA-O	C27H31O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	222.5163667
Pelargonidin 3-O-rutinoside|C12644	600.1460809	-1	[M+Na-2H]-	IFYOHQQBIKDHFT-ASZXTAQUSA-O	C27H31O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	224.5152701
Pelargonidin 3-O-rutinoside|C12644	624.1695809	-1	[M+HCOO]-	IFYOHQQBIKDHFT-ASZXTAQUSA-O	C27H31O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O	Anthocyanidin-3-O-glycosides	226.8535962
Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside|C12645	740.2169044	-1	[M-H]-	YTMOEUVNNYCFEO-WYHZMSGGSA-O	C33H41O19	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O	Anthocyanidin-5-O-glycosides	246.3288164
Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside|C12645	762.1989044	-1	[M+Na-2H]-	YTMOEUVNNYCFEO-WYHZMSGGSA-O	C33H41O19	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O	Anthocyanidin-5-O-glycosides	250.0447948
Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside|C12645	786.2224044	-1	[M+HCOO]-	YTMOEUVNNYCFEO-WYHZMSGGSA-O	C33H41O19	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O	Anthocyanidin-5-O-glycosides	254.2246353
Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside|C12646	756.211819	-1	[M-H]-	DFJZNAHUOVEDQB-HWKLKBEVSA-O	C33H41O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O	Anthocyanidin-5-O-glycosides	249.9098696
Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside|C12646	778.193819	-1	[M+Na-2H]-	DFJZNAHUOVEDQB-HWKLKBEVSA-O	C33H41O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O	Anthocyanidin-5-O-glycosides	253.7072453
Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside|C12646	802.217319	-1	[M+HCOO]-	DFJZNAHUOVEDQB-HWKLKBEVSA-O	C33H41O20	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O	Anthocyanidin-5-O-glycosides	257.9722528
Salvianin|C12647	928.1914775	-1	[M-H]-	PJBHNEIXNNZROX-QBMVVDGVSA-O	C42H41O24	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	272.12839
Salvianin|C12647	950.1734775	-1	[M+Na-2H]-	PJBHNEIXNNZROX-QBMVVDGVSA-O	C42H41O24	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	277.0577464
Salvianin|C12647	974.1969775	-1	[M+HCOO]-	PJBHNEIXNNZROX-QBMVVDGVSA-O	C42H41O24	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O	Anthocyanidin 3-O-6-p-coumaroyl glycosides	282.4883961
Citric acid monohydrate|C12649	209.0302674	-1	[M-H]-	YASYEJJMZJALEJ-UHFFFAOYSA-N	C6H10O8	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O	Tricarboxylic acids and derivatives	136.3270425
Citric acid monohydrate|C12649	231.0122674	-1	[M+Na-2H]-	YASYEJJMZJALEJ-UHFFFAOYSA-N	C6H10O8	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O	Tricarboxylic acids and derivatives	137.6901243
Citric acid monohydrate|C12649	255.0357674	-1	[M+HCOO]-	YASYEJJMZJALEJ-UHFFFAOYSA-N	C6H10O8	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O	Tricarboxylic acids and derivatives	139.2559609
Capecitabine|C12650	358.1419638	-1	[M-H]-	GAGWJHPBXLXJQN-UORFTKCHSA-N	C15H22FN3O6	CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O	5'-deoxyribonucleosides	181.2500927
Capecitabine|C12650	380.1239638	-1	[M+Na-2H]-	GAGWJHPBXLXJQN-UORFTKCHSA-N	C15H22FN3O6	CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O	5'-deoxyribonucleosides	181.5441383
Capecitabine|C12650	404.1474638	-1	[M+HCOO]-	GAGWJHPBXLXJQN-UORFTKCHSA-N	C15H22FN3O6	CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O	5'-deoxyribonucleosides	181.9999539
Paramethasone acetate|C12656	433.2031672	-1	[M-H]-	HYRKAAMZBDSJFJ-LFDBJOOHSA-N	C24H31FO6	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)F	Gluco/mineralocorticoids, progestogins and derivatives	203.905488
Paramethasone acetate|C12656	455.1851672	-1	[M+Na-2H]-	HYRKAAMZBDSJFJ-LFDBJOOHSA-N	C24H31FO6	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)F	Gluco/mineralocorticoids, progestogins and derivatives	204.9630952
Paramethasone acetate|C12656	479.2086672	-1	[M+HCOO]-	HYRKAAMZBDSJFJ-LFDBJOOHSA-N	C24H31FO6	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)F	Gluco/mineralocorticoids, progestogins and derivatives	206.2776179
Pantethine|C12661	553.2371066	-1	[M-H]-	DJWYOLJPSHDSAL-UHFFFAOYSA-N	C22H42N4O8S2	CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O	Beta amino acids and derivatives	210.1515637
Pantethine|C12661	575.2191066	-1	[M+Na-2H]-	DJWYOLJPSHDSAL-UHFFFAOYSA-N	C22H42N4O8S2	CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O	Beta amino acids and derivatives	213.089191
Pantethine|C12661	599.2426066	-1	[M+HCOO]-	DJWYOLJPSHDSAL-UHFFFAOYSA-N	C22H42N4O8S2	CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O	Beta amino acids and derivatives	216.4353812
Josamycin|C12662	826.4594211	-1	[M-H]-	XJSFLOJWULLJQS-NGVXBBESSA-N	C42H69NO15	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	262.4063792
Josamycin|C12662	848.4414211	-1	[M+Na-2H]-	XJSFLOJWULLJQS-NGVXBBESSA-N	C42H69NO15	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	268.9978765
Josamycin|C12662	872.4649211	-1	[M+HCOO]-	XJSFLOJWULLJQS-NGVXBBESSA-N	C42H69NO15	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	276.2617275
Prednisolone sodium succinate|C12666	481.1843625	-1	[M-H]-	QZMMRXNCFBSYAN-CODXZCKSSA-M	C25H31NaO8	[C@]12([C@]3([C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)([C@@H](O)C[C@@]2([C@@](C(COC(CCC([O-])=O)=O)=O)(CC1)O)C)[H])[H])[H].[Na-]	NA	213.6665492
Prednisolone sodium succinate|C12666	503.1663625	-1	[M+Na-2H]-	QZMMRXNCFBSYAN-CODXZCKSSA-M	C25H31NaO8	[C@]12([C@]3([C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)([C@@H](O)C[C@@]2([C@@](C(COC(CCC([O-])=O)=O)=O)(CC1)O)C)[H])[H])[H].[Na-]	NA	215.3960929
Prednisolone sodium succinate|C12666	527.1898625	-1	[M+HCOO]-	QZMMRXNCFBSYAN-CODXZCKSSA-M	C25H31NaO8	[C@]12([C@]3([C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)([C@@H](O)C[C@@]2([C@@](C(COC(CCC([O-])=O)=O)=O)(CC1)O)C)[H])[H])[H].[Na-]	NA	217.4442258
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside|C12667	625.1409997	-1	[M-H]-	RDUAJIJVNHKTQC-UJECXLDQSA-N	C27H30O17	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	230.521963
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside|C12667	647.1229997	-1	[M+Na-2H]-	RDUAJIJVNHKTQC-UJECXLDQSA-N	C27H30O17	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	232.623932
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside|C12667	671.1464997	-1	[M+HCOO]-	RDUAJIJVNHKTQC-UJECXLDQSA-N	C27H30O17	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	235.0707269
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside|C12668	787.1938232	-1	[M-H]-	IQBMWEYFKNVACH-MEBVLIOMSA-N	C33H40O22	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	258.456863
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside|C12668	809.1758232	-1	[M+Na-2H]-	IQBMWEYFKNVACH-MEBVLIOMSA-N	C33H40O22	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	262.184976
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside|C12668	833.1993232	-1	[M+HCOO]-	IQBMWEYFKNVACH-MEBVLIOMSA-N	C33H40O22	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O	Flavonoid-3-O-glycosides	266.3715555
Tegafur|C12673	199.0524204	-1	[M-H]-	WFWLQNSHRPWKFK-UHFFFAOYSA-N	C8H9FN2O3	C1CC(OC1)N2C=C(C(=O)NC2=O)F	Halopyrimidines	140.7611312
Tegafur|C12673	221.0344204	-1	[M+Na-2H]-	WFWLQNSHRPWKFK-UHFFFAOYSA-N	C8H9FN2O3	C1CC(OC1)N2C=C(C(=O)NC2=O)F	Halopyrimidines	141.0736826
Tegafur|C12673	245.0579204	-1	[M+HCOO]-	WFWLQNSHRPWKFK-UHFFFAOYSA-N	C8H9FN2O3	C1CC(OC1)N2C=C(C(=O)NC2=O)F	Halopyrimidines	141.4960837
Benzylhydrochlorothiazide|C12675	386.0041257	-1	[M-H]-	BWSSMIJUDVUASQ-UHFFFAOYSA-N	C14H14ClN3O4S2	C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	176.1210817
Benzylhydrochlorothiazide|C12675	407.9861257	-1	[M+Na-2H]-	BWSSMIJUDVUASQ-UHFFFAOYSA-N	C14H14ClN3O4S2	C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	175.9061436
Benzylhydrochlorothiazide|C12675	432.0096257	-1	[M+HCOO]-	BWSSMIJUDVUASQ-UHFFFAOYSA-N	C14H14ClN3O4S2	C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	175.8034958
Acrinol|C12677	342.1459063	-1	[M-H]-	IYLLULUTZPKQBW-UHFFFAOYSA-N	C18H21N3O4	CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N.CC(C(=O)O)O	Acridines	182.8574987
Acrinol|C12677	364.1279063	-1	[M+Na-2H]-	IYLLULUTZPKQBW-UHFFFAOYSA-N	C18H21N3O4	CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N.CC(C(=O)O)O	Acridines	183.0285988
Acrinol|C12677	388.1514063	-1	[M+HCOO]-	IYLLULUTZPKQBW-UHFFFAOYSA-N	C18H21N3O4	CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N.CC(C(=O)O)O	Acridines	183.3550055
Berberine chloride|C12679	370.0851359	-1	[M-H]-	VKJGBAJNNALVAV-UHFFFAOYSA-M	C20H18ClNO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]	Protoberberine alkaloids and derivatives	190.1972832
Berberine chloride|C12679	392.0671359	-1	[M+Na-2H]-	VKJGBAJNNALVAV-UHFFFAOYSA-M	C20H18ClNO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]	Protoberberine alkaloids and derivatives	190.1816257
Berberine chloride|C12679	416.0906359	-1	[M+HCOO]-	VKJGBAJNNALVAV-UHFFFAOYSA-M	C20H18ClNO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]	Protoberberine alkaloids and derivatives	190.3101381
Cyclothiazide|C12685	388.0197758	-1	[M-H]-	BOCUKUHCLICSIY-UHFFFAOYSA-N	C14H16ClN3O4S2	C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	175.5263709
Cyclothiazide|C12685	410.0017758	-1	[M+Na-2H]-	BOCUKUHCLICSIY-UHFFFAOYSA-N	C14H16ClN3O4S2	C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	175.3352307
Cyclothiazide|C12685	434.0252758	-1	[M+HCOO]-	BOCUKUHCLICSIY-UHFFFAOYSA-N	C14H16ClN3O4S2	C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	175.2570522
Cefacetrile sodium|C12691	360.0271505	-1	[M-H]-	GXCRUTWHNMMJEK-WYUVZMMLSA-M	C13H12N3NaO6S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)[O-].[Na+]	NA	170.7690108
Cefacetrile sodium|C12691	382.0091505	-1	[M+Na-2H]-	GXCRUTWHNMMJEK-WYUVZMMLSA-M	C13H12N3NaO6S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)[O-].[Na+]	NA	170.7167167
Cefacetrile sodium|C12691	406.0326505	-1	[M+HCOO]-	GXCRUTWHNMMJEK-WYUVZMMLSA-M	C13H12N3NaO6S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)[O-].[Na+]	NA	170.782453
Epitiostanol|C12694	305.1944368	-1	[M-H]-	OBMLHUPNRURLOK-XGRAFVIBSA-N	C19H30OS	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)S5)C	Estrane steroids	182.065875
Epitiostanol|C12694	327.1764368	-1	[M+Na-2H]-	OBMLHUPNRURLOK-XGRAFVIBSA-N	C19H30OS	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)S5)C	Estrane steroids	182.1166729
Epitiostanol|C12694	351.1999368	-1	[M+HCOO]-	OBMLHUPNRURLOK-XGRAFVIBSA-N	C19H30OS	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)S5)C	Estrane steroids	182.3104715
Difluprednate|C12695	507.2199601	-1	[M-H]-	WYQPLTPSGFELIB-JTQPXKBDSA-N	C27H34F2O7	CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	215.2145691
Difluprednate|C12695	529.2019601	-1	[M+Na-2H]-	WYQPLTPSGFELIB-JTQPXKBDSA-N	C27H34F2O7	CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	216.9208054
Difluprednate|C12695	553.2254601	-1	[M+HCOO]-	WYQPLTPSGFELIB-JTQPXKBDSA-N	C27H34F2O7	CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	218.9430954
Carindacillin sodium|C12712	515.125802	-1	[M-H]-	QFWPXOXWAUAYAB-XZVIDJSISA-M	C26H25N2NaO6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)[O-])C.[Na+]	NA	202.6961643
Carindacillin sodium|C12712	537.107802	-1	[M+Na-2H]-	QFWPXOXWAUAYAB-XZVIDJSISA-M	C26H25N2NaO6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)[O-])C.[Na+]	NA	203.5600888
Carindacillin sodium|C12712	561.131302	-1	[M+HCOO]-	QFWPXOXWAUAYAB-XZVIDJSISA-M	C26H25N2NaO6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)[O-])C.[Na+]	NA	204.6529679
Dimefline hydrochloride|C12717	358.1215214	-1	[M-H]-	RCISIXJGNBXXPZ-UHFFFAOYSA-N	C20H22ClNO3	CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3.Cl	7-O-methylated flavonoids	187.989333
Dimefline hydrochloride|C12717	380.1035214	-1	[M+Na-2H]-	RCISIXJGNBXXPZ-UHFFFAOYSA-N	C20H22ClNO3	CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3.Cl	7-O-methylated flavonoids	188.0352198
Dimefline hydrochloride|C12717	404.1270214	-1	[M+HCOO]-	RCISIXJGNBXXPZ-UHFFFAOYSA-N	C20H22ClNO3	CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3.Cl	7-O-methylated flavonoids	188.2315237
Ethynodiol diacetate|C12724	383.2227598	-1	[M-H]-	ONKUMRGIYFNPJW-KIEAKMPYSA-N	C24H32O4	CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C	Steroid esters	197.4280679
Ethynodiol diacetate|C12724	405.2047598	-1	[M+Na-2H]-	ONKUMRGIYFNPJW-KIEAKMPYSA-N	C24H32O4	CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C	Steroid esters	198.2030015
Ethynodiol diacetate|C12724	429.2282598	-1	[M+HCOO]-	ONKUMRGIYFNPJW-KIEAKMPYSA-N	C24H32O4	CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C	Steroid esters	199.2075011
Chlormadinone acetate|C12729	403.1681373	-1	[M-H]-	QMBJSIBWORFWQT-DFXBJWIESA-N	C23H29ClO4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	201.1851674
Chlormadinone acetate|C12729	425.1501373	-1	[M+Na-2H]-	QMBJSIBWORFWQT-DFXBJWIESA-N	C23H29ClO4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	201.9437934
Chlormadinone acetate|C12729	449.1736373	-1	[M+HCOO]-	QMBJSIBWORFWQT-DFXBJWIESA-N	C23H29ClO4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	202.9274557
5'-Deoxy-5-fluorouridine|C12739	245.0578998	-1	[M-H]-	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	C9H11FN2O5	C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O	5'-deoxyribonucleosides	150.9861237
5'-Deoxy-5-fluorouridine|C12739	267.0398998	-1	[M+Na-2H]-	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	C9H11FN2O5	C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O	5'-deoxyribonucleosides	150.9559125
5'-Deoxy-5-fluorouridine|C12739	291.0633998	-1	[M+HCOO]-	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	C9H11FN2O5	C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O	5'-deoxyribonucleosides	151.0202947
Bisibuthiamine|C12750	701.2908736	-1	[M-H]-	CKHJPWQVLKHBIH-ZDSKVHJSSA-N	C32H46N8O6S2	CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOC(=O)C(C)C)/CCOC(=O)C(C)C)/C)C=O	Aminopyrimidines and derivatives	235.1075917
Bisibuthiamine|C12750	723.2728736	-1	[M+Na-2H]-	CKHJPWQVLKHBIH-ZDSKVHJSSA-N	C32H46N8O6S2	CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOC(=O)C(C)C)/CCOC(=O)C(C)C)/C)C=O	Aminopyrimidines and derivatives	238.9397335
Bisibuthiamine|C12750	747.2963736	-1	[M+HCOO]-	CKHJPWQVLKHBIH-ZDSKVHJSSA-N	C32H46N8O6S2	CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOC(=O)C(C)C)/CCOC(=O)C(C)C)/C)C=O	Aminopyrimidines and derivatives	243.2360221
Troleandomycin|C12753	812.443771	-1	[M-H]-	LQCLVBQBTUVCEQ-QTFUVMRISA-N	C41H67NO15	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	Aminoglycosides	256.8558049
Troleandomycin|C12753	834.425771	-1	[M+Na-2H]-	LQCLVBQBTUVCEQ-QTFUVMRISA-N	C41H67NO15	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	Aminoglycosides	262.8657805
Troleandomycin|C12753	858.449271	-1	[M+HCOO]-	LQCLVBQBTUVCEQ-QTFUVMRISA-N	C41H67NO15	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	Aminoglycosides	269.5071918
Mequitazine|C12755	321.1430699	-1	[M-H]-	HOKDBMAJZXIPGC-UHFFFAOYSA-N	C20H22N2S	C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53	Phenothiazines	178.4346783
Mequitazine|C12755	343.1250699	-1	[M+Na-2H]-	HOKDBMAJZXIPGC-UHFFFAOYSA-N	C20H22N2S	C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53	Phenothiazines	177.7620086
Mequitazine|C12755	367.1485699	-1	[M+HCOO]-	HOKDBMAJZXIPGC-UHFFFAOYSA-N	C20H22N2S	C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53	Phenothiazines	177.1558441
Cyclacillin|C12766	340.1336274	-1	[M-H]-	HGBLNBBNRORJKI-WCABBAIRSA-N	C15H23N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C	Penicillins	178.0244433
Cyclacillin|C12766	362.1156274	-1	[M+Na-2H]-	HGBLNBBNRORJKI-WCABBAIRSA-N	C15H23N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C	Penicillins	178.0968995
Cyclacillin|C12766	386.1391274	-1	[M+HCOO]-	HGBLNBBNRORJKI-WCABBAIRSA-N	C15H23N3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C	Penicillins	178.3059322
Dibenzthion|C12767	313.0838407	-1	[M-H]-	QFVAWNPSRQWSDU-UHFFFAOYSA-N	C17H18N2S2	C1N(CSC(=S)N1CC2=CC=CC=C2)CC3=CC=CC=C3	Benzylamines	170.8502463
Dibenzthion|C12767	335.0658407	-1	[M+Na-2H]-	QFVAWNPSRQWSDU-UHFFFAOYSA-N	C17H18N2S2	C1N(CSC(=S)N1CC2=CC=CC=C2)CC3=CC=CC=C3	Benzylamines	170.1349215
Dibenzthion|C12767	359.0893407	-1	[M+HCOO]-	QFVAWNPSRQWSDU-UHFFFAOYSA-N	C17H18N2S2	C1N(CSC(=S)N1CC2=CC=CC=C2)CC3=CC=CC=C3	Benzylamines	169.4785899
Timepidium bromide|C12768	398.0253186	-1	[M-H]-	QTSXMEPZSHLZFF-UHFFFAOYSA-M	C17H22BrNOS2	C[N+]1(CC(CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C.[Br-]	Piperidines	191.8526643
Timepidium bromide|C12768	420.0073186	-1	[M+Na-2H]-	QTSXMEPZSHLZFF-UHFFFAOYSA-M	C17H22BrNOS2	C[N+]1(CC(CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C.[Br-]	Piperidines	192.9698535
Timepidium bromide|C12768	444.0308186	-1	[M+HCOO]-	QTSXMEPZSHLZFF-UHFFFAOYSA-M	C17H22BrNOS2	C[N+]1(CC(CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C.[Br-]	Piperidines	194.2847679
Dinoprost tromethamine|C12786	474.3072178	-1	[M-H]-	IYGXEHDCSOYNKY-RZHHZEQLSA-N	C24H45NO8	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O.C(C(CO)(CO)N)O	Prostaglandins and related compounds	218.9066454
Dinoprost tromethamine|C12786	496.2892178	-1	[M+Na-2H]-	IYGXEHDCSOYNKY-RZHHZEQLSA-N	C24H45NO8	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O.C(C(CO)(CO)N)O	Prostaglandins and related compounds	221.1510945
Dinoprost tromethamine|C12786	520.3127178	-1	[M+HCOO]-	IYGXEHDCSOYNKY-RZHHZEQLSA-N	C24H45NO8	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O.C(C(CO)(CO)N)O	Prostaglandins and related compounds	223.7774641
Erythromycin ethylsuccinate|C12796	860.5012859	-1	[M-H]-	NSYZCCDSJNWWJL-YXOIYICCSA-N	C43H75NO16	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O	Aminoglycosides	263.803229
Erythromycin ethylsuccinate|C12796	882.4832859	-1	[M+Na-2H]-	NSYZCCDSJNWWJL-YXOIYICCSA-N	C43H75NO16	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O	Aminoglycosides	270.5201948
Erythromycin ethylsuccinate|C12796	906.5067859	-1	[M+HCOO]-	NSYZCCDSJNWWJL-YXOIYICCSA-N	C43H75NO16	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O	Aminoglycosides	277.9092708
Tulobuterol hydrochloride|C12798	262.0770697	-1	[M-H]-	RSLNRVYIRDVHLY-UHFFFAOYSA-N	C12H19Cl2NO	CC(C)(C)NCC(C1=CC=CC=C1Cl)O.Cl	Chlorobenzenes	158.9067084
Tulobuterol hydrochloride|C12798	284.0590697	-1	[M+Na-2H]-	RSLNRVYIRDVHLY-UHFFFAOYSA-N	C12H19Cl2NO	CC(C)(C)NCC(C1=CC=CC=C1Cl)O.Cl	Chlorobenzenes	160.114122
Tulobuterol hydrochloride|C12798	308.0825697	-1	[M+HCOO]-	RSLNRVYIRDVHLY-UHFFFAOYSA-N	C12H19Cl2NO	CC(C)(C)NCC(C1=CC=CC=C1Cl)O.Cl	Chlorobenzenes	161.536341
Allylestrenol|C12811	299.2380159	-1	[M-H]-	ATXHVCQZZJYMCF-XUDSTZEESA-N	C21H32O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34	Estrane steroids	185.456863
Allylestrenol|C12811	321.2200159	-1	[M+Na-2H]-	ATXHVCQZZJYMCF-XUDSTZEESA-N	C21H32O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34	Estrane steroids	185.7807093
Allylestrenol|C12811	345.2435159	-1	[M+HCOO]-	ATXHVCQZZJYMCF-XUDSTZEESA-N	C21H32O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34	Estrane steroids	186.2822286
Prifinium bromide|C12814	384.1332122	-1	[M-H]-	UCGJZJXOPSNTGZ-UHFFFAOYSA-M	C22H28BrN	CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC.[Br-]	Diphenylmethanes	193.3944882
Prifinium bromide|C12814	406.1152122	-1	[M+Na-2H]-	UCGJZJXOPSNTGZ-UHFFFAOYSA-M	C22H28BrN	CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC.[Br-]	Diphenylmethanes	194.5502249
Prifinium bromide|C12814	430.1387122	-1	[M+HCOO]-	UCGJZJXOPSNTGZ-UHFFFAOYSA-M	C22H28BrN	CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC.[Br-]	Diphenylmethanes	195.9117883
Proscillaridin|C12816	529.2806686	-1	[M-H]-	MYEJFUXQJGHEQK-ALRJYLEOSA-N	C30H42O8	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	Bufanolides and derivatives	215.4442243
Proscillaridin|C12816	551.2626686	-1	[M+Na-2H]-	MYEJFUXQJGHEQK-ALRJYLEOSA-N	C30H42O8	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	Bufanolides and derivatives	217.8969728
Proscillaridin|C12816	575.2861686	-1	[M+HCOO]-	MYEJFUXQJGHEQK-ALRJYLEOSA-N	C30H42O8	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	Bufanolides and derivatives	220.7382362
Kainic acid|C12819	212.0928081	-1	[M-H]-	VLSMHEGGTFMBBZ-OOZYFLPDSA-N	C10H15NO4	CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O	Kainoids	146.3291481
Kainic acid|C12819	234.0748081	-1	[M+Na-2H]-	VLSMHEGGTFMBBZ-OOZYFLPDSA-N	C10H15NO4	CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O	Kainoids	146.9763242
Kainic acid|C12819	258.0983081	-1	[M+HCOO]-	VLSMHEGGTFMBBZ-OOZYFLPDSA-N	C10H15NO4	CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O	Kainoids	147.7749116
Bromisovalum|C12829	220.9930898	-1	[M-H]-	CMCCHHWTTBEZNM-UHFFFAOYSA-N	C6H11BrN2O2	CC(C)C(C(=O)NC(=O)N)Br	Carboximidic acids and derivatives	143.5753514
Bromisovalum|C12829	242.9750898	-1	[M+Na-2H]-	CMCCHHWTTBEZNM-UHFFFAOYSA-N	C6H11BrN2O2	CC(C)C(C(=O)NC(=O)N)Br	Carboximidic acids and derivatives	145.8221951
Bromisovalum|C12829	266.9985898	-1	[M+HCOO]-	CMCCHHWTTBEZNM-UHFFFAOYSA-N	C6H11BrN2O2	CC(C)C(C(=O)NC(=O)N)Br	Carboximidic acids and derivatives	148.347432
3,4,6-Trichlorocatechol|C12831	210.9125624	-1	[M-H]-	LZHZRJKVYOHNTJ-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)Cl)O)O)Cl	4-chlorocatechols	126.6239999
3,4,6-Trichlorocatechol|C12831	232.8945624	-1	[M+Na-2H]-	LZHZRJKVYOHNTJ-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)Cl)O)O)Cl	4-chlorocatechols	127.8696904
3,4,6-Trichlorocatechol|C12831	256.9180624	-1	[M+HCOO]-	LZHZRJKVYOHNTJ-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)Cl)O)O)Cl	4-chlorocatechols	129.2969035
3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C12832	212.9282125	-1	[M-H]-	REPDFJGEZLAWCC-RITPCOANSA-N	C6H5Cl3O2	C1=C([C@H]([C@H](C(=C1Cl)Cl)O)O)Cl	Chlorohydrins	135.8923752
3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C12832	234.9102125	-1	[M+Na-2H]-	REPDFJGEZLAWCC-RITPCOANSA-N	C6H5Cl3O2	C1=C([C@H]([C@H](C(=C1Cl)Cl)O)O)Cl	Chlorohydrins	137.4488582
3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C12832	258.9337125	-1	[M+HCOO]-	REPDFJGEZLAWCC-RITPCOANSA-N	C6H5Cl3O2	C1=C([C@H]([C@H](C(=C1Cl)Cl)O)O)Cl	Chlorohydrins	139.21703
2,3,5-Trichloro-cis,cis-muconate|C12833	242.9023916	-1	[M-H]-	AHDWVTPNJCBFTN-TZFCGSKZSA-N	C6H3Cl3O4	C(=C(\C(=O)O)/Cl)\C(=C(/C(=O)O)\Cl)\Cl	Medium-chain fatty acids	139.4861286
2,3,5-Trichloro-cis,cis-muconate|C12833	264.8843916	-1	[M+Na-2H]-	AHDWVTPNJCBFTN-TZFCGSKZSA-N	C6H3Cl3O4	C(=C(\C(=O)O)/Cl)\C(=C(/C(=O)O)\Cl)\Cl	Medium-chain fatty acids	140.7564715
2,3,5-Trichloro-cis,cis-muconate|C12833	288.9078916	-1	[M+HCOO]-	AHDWVTPNJCBFTN-TZFCGSKZSA-N	C6H3Cl3O4	C(=C(\C(=O)O)/Cl)\C(=C(/C(=O)O)\Cl)\Cl	Medium-chain fatty acids	142.2242581
2,5-Dichloro-carboxymethylenebut-2-en-4-olide|C12834	206.9257139	-1	[M-H]-	XJQKWSUIZRECMR-ONEGZZNKSA-N	C6H2Cl2O4	C\1=C(C(=O)O/C1=C(\C(=O)O)/Cl)Cl	Butenolides	132.7770213
2,5-Dichloro-carboxymethylenebut-2-en-4-olide|C12834	228.9077139	-1	[M+Na-2H]-	XJQKWSUIZRECMR-ONEGZZNKSA-N	C6H2Cl2O4	C\1=C(C(=O)O/C1=C(\C(=O)O)/Cl)Cl	Butenolides	133.8064508
2,5-Dichloro-carboxymethylenebut-2-en-4-olide|C12834	252.9312139	-1	[M+HCOO]-	XJQKWSUIZRECMR-ONEGZZNKSA-N	C6H2Cl2O4	C\1=C(C(=O)O/C1=C(\C(=O)O)/Cl)Cl	Butenolides	135.0049983
2,5-Dichloro-4-oxohex-2-enedioate|C12835	224.9362786	-1	[M-H]-	PLPVRWUZGSFJJB-OWOJBTEDSA-N	C6H4Cl2O5	C(=C(\C(=O)O)/Cl)\C(=O)C(C(=O)O)Cl	Medium-chain keto acids and derivatives	138.2250193
2,5-Dichloro-4-oxohex-2-enedioate|C12835	246.9182786	-1	[M+Na-2H]-	PLPVRWUZGSFJJB-OWOJBTEDSA-N	C6H4Cl2O5	C(=C(\C(=O)O)/Cl)\C(=O)C(C(=O)O)Cl	Medium-chain keto acids and derivatives	139.4603512
2,5-Dichloro-4-oxohex-2-enedioate|C12835	270.9417786	-1	[M+HCOO]-	PLPVRWUZGSFJJB-OWOJBTEDSA-N	C6H4Cl2O5	C(=C(\C(=O)O)/Cl)\C(=O)C(C(=O)O)Cl	Medium-chain keto acids and derivatives	140.8885876
2-Chloro-3-oxoadipate|C12836	192.9909011	-1	[M-H]-	YJYHEBUTQYISNJ-UHFFFAOYSA-N	C6H7ClO5	C(CC(=O)O)C(=O)C(C(=O)O)Cl	Medium-chain keto acids and derivatives	135.7981798
2-Chloro-3-oxoadipate|C12836	214.9729011	-1	[M+Na-2H]-	YJYHEBUTQYISNJ-UHFFFAOYSA-N	C6H7ClO5	C(CC(=O)O)C(=O)C(C(=O)O)Cl	Medium-chain keto acids and derivatives	137.3096054
2-Chloro-3-oxoadipate|C12836	238.9964011	-1	[M+HCOO]-	YJYHEBUTQYISNJ-UHFFFAOYSA-N	C6H7ClO5	C(CC(=O)O)C(=O)C(C(=O)O)Cl	Medium-chain keto acids and derivatives	139.0354531
3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C12837	145.0061572	-1	[M-H]-	CEKJBAXHIQWXBY-RITPCOANSA-N	C6H7ClO2	C1=C[C@H]([C@H](C(=C1)Cl)O)O	Chlorohydrins	125.6566569
3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C12837	166.9881572	-1	[M+Na-2H]-	CEKJBAXHIQWXBY-RITPCOANSA-N	C6H7ClO2	C1=C[C@H]([C@H](C(=C1)Cl)O)O	Chlorohydrins	127.8398949
3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C12837	191.0116572	-1	[M+HCOO]-	CEKJBAXHIQWXBY-RITPCOANSA-N	C6H7ClO2	C1=C[C@H]([C@H](C(=C1)Cl)O)O	Chlorohydrins	130.2800344
Piperazine phosphate|C12839	201.0645583	-1	[M-H]-	PMGABIJVFLPSLS-UHFFFAOYSA-N	C4H15N2O5P	C1CNCCN1.O.OP(=O)(O)O	Piperazines	135.1842978
Piperazine phosphate|C12839	223.0465583	-1	[M+Na-2H]-	PMGABIJVFLPSLS-UHFFFAOYSA-N	C4H15N2O5P	C1CNCCN1.O.OP(=O)(O)O	Piperazines	137.4632979
Piperazine phosphate|C12839	247.0700583	-1	[M+HCOO]-	PMGABIJVFLPSLS-UHFFFAOYSA-N	C4H15N2O5P	C1CNCCN1.O.OP(=O)(O)O	Piperazines	140.0150962
Pyricarbate|C12842	252.0989561	-1	[M-H]-	YEKQSSHBERGOJK-UHFFFAOYSA-N	C11H15N3O4	CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC	Pyridines and derivatives	159.4063063
Pyricarbate|C12842	274.0809561	-1	[M+Na-2H]-	YEKQSSHBERGOJK-UHFFFAOYSA-N	C11H15N3O4	CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC	Pyridines and derivatives	159.7635596
Pyricarbate|C12842	298.1044561	-1	[M+HCOO]-	YEKQSSHBERGOJK-UHFFFAOYSA-N	C11H15N3O4	CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC	Pyridines and derivatives	160.2660682
p-Phenolsulfonic acid|C12849	172.9913797	-1	[M-H]-	FEPBITJSIHRMRT-UHFFFAOYSA-N	C6H6O4S	C1=CC(=CC=C1O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	129.3219973
p-Phenolsulfonic acid|C12849	194.9733797	-1	[M+Na-2H]-	FEPBITJSIHRMRT-UHFFFAOYSA-N	C6H6O4S	C1=CC(=CC=C1O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	130.6693701
p-Phenolsulfonic acid|C12849	218.9968797	-1	[M+HCOO]-	FEPBITJSIHRMRT-UHFFFAOYSA-N	C6H6O4S	C1=CC(=CC=C1O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	132.205687
Thiamphenicol|C12853	353.9974991	-1	[M-H]-	OTVAEFIXJLOWRX-NXEZZACHSA-N	C12H15Cl2NO5S	CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O	Benzenesulfonyl compounds	171.6478711
Thiamphenicol|C12853	375.9794991	-1	[M+Na-2H]-	OTVAEFIXJLOWRX-NXEZZACHSA-N	C12H15Cl2NO5S	CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O	Benzenesulfonyl compounds	172.1482716
Thiamphenicol|C12853	400.0029991	-1	[M+HCOO]-	OTVAEFIXJLOWRX-NXEZZACHSA-N	C12H15Cl2NO5S	CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O	Benzenesulfonyl compounds	172.8194717
Estradiol valerate|C12859	355.2278451	-1	[M-H]-	RSEPBGGWRJCQGY-RBRWEJTLSA-N	C23H32O3	CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C	Steroid esters	189.5633999
Estradiol valerate|C12859	377.2098451	-1	[M+Na-2H]-	RSEPBGGWRJCQGY-RBRWEJTLSA-N	C23H32O3	CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C	Steroid esters	190.1289561
Estradiol valerate|C12859	401.2333451	-1	[M+HCOO]-	RSEPBGGWRJCQGY-RBRWEJTLSA-N	C23H32O3	CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C	Steroid esters	190.8992571
Cefotiam hexetil|C12861	694.1905078	-1	[M-H]-	VVFDMWZLBPUKTD-ZKRNHDOASA-N	C27H37N9O7S3	CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5	N-acyl-alpha amino acids and derivatives	208.7414127
Cefotiam hexetil|C12861	716.1725078	-1	[M+Na-2H]-	VVFDMWZLBPUKTD-ZKRNHDOASA-N	C27H37N9O7S3	CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5	N-acyl-alpha amino acids and derivatives	211.5232316
Cefotiam hexetil|C12861	740.1960078	-1	[M+HCOO]-	VVFDMWZLBPUKTD-ZKRNHDOASA-N	C27H37N9O7S3	CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5	N-acyl-alpha amino acids and derivatives	214.6803954
Nedaplatin|C12862	302.0109833	-1	[M-H]-	KLNFSAOEKUDMFA-UHFFFAOYSA-N	C2H8N2O3Pt	C(C(=O)O)O.[NH2-].[NH2-].[Pt+2]	NA	195.179125
Nedaplatin|C12862	323.9929833	-1	[M+Na-2H]-	KLNFSAOEKUDMFA-UHFFFAOYSA-N	C2H8N2O3Pt	C(C(=O)O)O.[NH2-].[NH2-].[Pt+2]	NA	201.0741167
Nedaplatin|C12862	348.0164833	-1	[M+HCOO]-	KLNFSAOEKUDMFA-UHFFFAOYSA-N	C2H8N2O3Pt	C(C(=O)O)O.[NH2-].[NH2-].[Pt+2]	NA	207.5249896
Tamibarotene|C12864	350.1761439	-1	[M-H]-	MUTNCGKQJGXKEM-UHFFFAOYSA-N	C22H25NO3	CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C	Tetralins	191.0071814
Tamibarotene|C12864	372.1581439	-1	[M+Na-2H]-	MUTNCGKQJGXKEM-UHFFFAOYSA-N	C22H25NO3	CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C	Tetralins	190.8206252
Tamibarotene|C12864	396.1816439	-1	[M+HCOO]-	MUTNCGKQJGXKEM-UHFFFAOYSA-N	C22H25NO3	CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C	Tetralins	190.7570855
Benzyl nicotinate|C12865	212.0716787	-1	[M-H]-	KVYGGMBOZFWZBQ-UHFFFAOYSA-N	C13H11NO2	C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2	Benzyloxycarbonyls	150.775656
Benzyl nicotinate|C12865	234.0536787	-1	[M+Na-2H]-	KVYGGMBOZFWZBQ-UHFFFAOYSA-N	C13H11NO2	C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2	Benzyloxycarbonyls	150.6940288
Benzyl nicotinate|C12865	258.0771787	-1	[M+HCOO]-	KVYGGMBOZFWZBQ-UHFFFAOYSA-N	C13H11NO2	C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2	Benzyloxycarbonyls	150.6996404
Suplatast|C12869	327.1509545	-1	[M-H]-	DYZJXZOQQRXDLE-UHFFFAOYSA-O	C16H26NO4S	CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O	Phenol ethers	172.2170912
Suplatast|C12869	349.1329545	-1	[M+Na-2H]-	DYZJXZOQQRXDLE-UHFFFAOYSA-O	C16H26NO4S	CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O	Phenol ethers	172.9613984
Suplatast|C12869	373.1564545	-1	[M+HCOO]-	DYZJXZOQQRXDLE-UHFFFAOYSA-O	C16H26NO4S	CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O	Phenol ethers	173.9050071
Lopinavir|C12871	627.355171	-1	[M-H]-	KJHKTHWMRKYKJE-SUGCFTRWSA-N	C37H48N4O5	CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O	Valine and derivatives	239.8937236
Lopinavir|C12871	649.337171	-1	[M+Na-2H]-	KJHKTHWMRKYKJE-SUGCFTRWSA-N	C37H48N4O5	CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O	Valine and derivatives	243.5298882
Lopinavir|C12871	673.360671	-1	[M+HCOO]-	KJHKTHWMRKYKJE-SUGCFTRWSA-N	C37H48N4O5	CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O	Valine and derivatives	247.6486676
Tiopronin|C12876	162.0230142	-1	[M-H]-	YTGJWQPHMWSCST-UHFFFAOYSA-N	C5H9NO3S	CC(C(=O)NCC(=O)O)S	N-acyl-alpha amino acids	133.0034333
Tiopronin|C12876	184.0050142	-1	[M+Na-2H]-	YTGJWQPHMWSCST-UHFFFAOYSA-N	C5H9NO3S	CC(C(=O)NCC(=O)O)S	N-acyl-alpha amino acids	135.4162654
Tiopronin|C12876	208.0285142	-1	[M+HCOO]-	YTGJWQPHMWSCST-UHFFFAOYSA-N	C5H9NO3S	CC(C(=O)NCC(=O)O)S	N-acyl-alpha amino acids	138.1114957
Dialicor|C12886	360.173557	-1	[M-H]-	BYWIEEUABBZFEE-UHFFFAOYSA-N	C21H28ClNO2	CCN(CC)CCOC1=CC=CC=C1C(=O)CCC2=CC=CC=C2.Cl	Linear 1,3-diarylpropanoids	190.9967253
Dialicor|C12886	382.155557	-1	[M+Na-2H]-	BYWIEEUABBZFEE-UHFFFAOYSA-N	C21H28ClNO2	CCN(CC)CCOC1=CC=CC=C1C(=O)CCC2=CC=CC=C2.Cl	Linear 1,3-diarylpropanoids	191.6448797
Dialicor|C12886	406.179057	-1	[M+HCOO]-	BYWIEEUABBZFEE-UHFFFAOYSA-N	C21H28ClNO2	CCN(CC)CCOC1=CC=CC=C1C(=O)CCC2=CC=CC=C2.Cl	Linear 1,3-diarylpropanoids	192.5044637
Hydrocortisone succinate|C12888	461.2180683	-1	[M-H]-	VWQWXZAWFPZJDA-CGVGKPPMSA-N	C25H34O8	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	205.9297549
Hydrocortisone succinate|C12888	483.2000683	-1	[M+Na-2H]-	VWQWXZAWFPZJDA-CGVGKPPMSA-N	C25H34O8	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	207.3780537
Hydrocortisone succinate|C12888	507.2235683	-1	[M+HCOO]-	VWQWXZAWFPZJDA-CGVGKPPMSA-N	C25H34O8	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	209.1220382
n-Decanohydroxamic acid|C12889	186.1499291	-1	[M-H]-	QZXOLBPUAUOQFB-UHFFFAOYSA-N	C10H21NO2	CCCCCCCCCC(=O)NO	Organooxygen compounds	147.0919211
n-Decanohydroxamic acid|C12889	208.1319291	-1	[M+Na-2H]-	QZXOLBPUAUOQFB-UHFFFAOYSA-N	C10H21NO2	CCCCCCCCCC(=O)NO	Organooxygen compounds	148.443458
n-Decanohydroxamic acid|C12889	232.1554291	-1	[M+HCOO]-	QZXOLBPUAUOQFB-UHFFFAOYSA-N	C10H21NO2	CCCCCCCCCC(=O)NO	Organooxygen compounds	150.0231569
Acetylspiramycin|C12891	883.5172703	-1	[M-H]-	ZPCCSZFPOXBNDL-ZSTSFXQOSA-N	C45H76N2O15	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C	Aminoglycosides	264.0582398
Acetylspiramycin|C12891	905.4992703	-1	[M+Na-2H]-	ZPCCSZFPOXBNDL-ZSTSFXQOSA-N	C45H76N2O15	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C	Aminoglycosides	270.9478596
Acetylspiramycin|C12891	929.5227703	-1	[M+HCOO]-	ZPCCSZFPOXBNDL-ZSTSFXQOSA-N	C45H76N2O15	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C	Aminoglycosides	278.5125399
Magnesium carbonate|C12893	82.96248556	-1	[M-H]-	ZLNQQNXFFQJAID-UHFFFAOYSA-L	CMgO3	C(=O)([O-])[O-].[Mg+2]	NA	129.949406
Magnesium carbonate|C12893	104.9444856	-1	[M+Na-2H]-	ZLNQQNXFFQJAID-UHFFFAOYSA-L	CMgO3	C(=O)([O-])[O-].[Mg+2]	NA	136.7318862
Magnesium carbonate|C12893	128.9679856	-1	[M+HCOO]-	ZLNQQNXFFQJAID-UHFFFAOYSA-L	CMgO3	C(=O)([O-])[O-].[Mg+2]	NA	144.146616
Carpipramine maleate|C12896	561.3082208	-1	[M-H]-	LQMNVYGQJJRMRR-BTJKTKAUSA-N	C32H42N4O5	C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N.C(=C\C(=O)O)\C(=O)O	Dibenzazepines	217.6105946
Carpipramine maleate|C12896	583.2902208	-1	[M+Na-2H]-	LQMNVYGQJJRMRR-BTJKTKAUSA-N	C32H42N4O5	C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N.C(=C\C(=O)O)\C(=O)O	Dibenzazepines	220.0495511
Carpipramine maleate|C12896	607.3137208	-1	[M+HCOO]-	LQMNVYGQJJRMRR-BTJKTKAUSA-N	C32H42N4O5	C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N.C(=C\C(=O)O)\C(=O)O	Dibenzazepines	222.8675075
Variotin|C12905	290.1761439	-1	[M-H]-	ZYPGADGCNXOUJP-CXVPHVKISA-N	C17H25NO3	CCCC[C@H](/C=C(\C)/C=C/C=C/C(=O)N1CCCC1=O)O	N-acylpyrrolidines	175.5955463
Variotin|C12905	312.1581439	-1	[M+Na-2H]-	ZYPGADGCNXOUJP-CXVPHVKISA-N	C17H25NO3	CCCC[C@H](/C=C(\C)/C=C/C=C/C(=O)N1CCCC1=O)O	N-acylpyrrolidines	176.3488808
Variotin|C12905	336.1816439	-1	[M+HCOO]-	ZYPGADGCNXOUJP-CXVPHVKISA-N	C17H25NO3	CCCC[C@H](/C=C(\C)/C=C/C=C/C(=O)N1CCCC1=O)O	N-acylpyrrolidines	177.3138648
Nemonapride|C12915	386.164055	-1	[M-H]-	KRVOJOCLBAAKSJ-RDTXWAMCSA-N	C21H26ClN3O2	C[C@@H]1[C@@H](CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl	Aminobenzamides	192.4072406
Nemonapride|C12915	408.146055	-1	[M+Na-2H]-	KRVOJOCLBAAKSJ-RDTXWAMCSA-N	C21H26ClN3O2	C[C@@H]1[C@@H](CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl	Aminobenzamides	192.7636632
Nemonapride|C12915	432.169555	-1	[M+HCOO]-	KRVOJOCLBAAKSJ-RDTXWAMCSA-N	C21H26ClN3O2	C[C@@H]1[C@@H](CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl	Aminobenzamides	193.2945793
1-alpha,24(R)-Dihydroxyvitamin D3|C12919	415.3217456	-1	[M-H]-	BJYLYJCXYAMOFT-RSFVBTMBSA-N	C27H44O3	C[C@H](CC[C@H](C(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	Vitamin D and derivatives	206.5517433
1-alpha,24(R)-Dihydroxyvitamin D3|C12919	437.3037456	-1	[M+Na-2H]-	BJYLYJCXYAMOFT-RSFVBTMBSA-N	C27H44O3	C[C@H](CC[C@H](C(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	Vitamin D and derivatives	208.6497606
1-alpha,24(R)-Dihydroxyvitamin D3|C12919	461.3272456	-1	[M+HCOO]-	BJYLYJCXYAMOFT-RSFVBTMBSA-N	C27H44O3	C[C@H](CC[C@H](C(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	Vitamin D and derivatives	211.1125684
Calcium glycerophosphate|C12935	208.9533156	-1	[M-H]-	UHHRFSOMMCWGSO-UHFFFAOYSA-L	C3H7CaO6P	C(C(CO)OP(=O)([O-])[O-])O.[Ca+2]	NA	130.4065806
Calcium glycerophosphate|C12935	230.9353156	-1	[M+Na-2H]-	UHHRFSOMMCWGSO-UHFFFAOYSA-L	C3H7CaO6P	C(C(CO)OP(=O)([O-])[O-])O.[Ca+2]	NA	132.7603966
Calcium glycerophosphate|C12935	254.9588156	-1	[M+HCOO]-	UHHRFSOMMCWGSO-UHFFFAOYSA-L	C3H7CaO6P	C(C(CO)OP(=O)([O-])[O-])O.[Ca+2]	NA	135.3864216
Clocapramine dihydrochloride|C12937	551.2116452	-1	[M-H]-	YMMOELGRZRDNCQ-UHFFFAOYSA-N	C28H39Cl3N4O	C1CCN(CC1)C2(CCN(CC2)CCCN3C4=C(CCC5=CC=CC=C53)C=C(C=C4)Cl)C(=O)N.Cl.Cl	Dibenzazepines	223.0509645
Clocapramine dihydrochloride|C12937	573.1936452	-1	[M+Na-2H]-	YMMOELGRZRDNCQ-UHFFFAOYSA-N	C28H39Cl3N4O	C1CCN(CC1)C2(CCN(CC2)CCCN3C4=C(CCC5=CC=CC=C53)C=C(C=C4)Cl)C(=O)N.Cl.Cl	Dibenzazepines	225.6080342
Clocapramine dihydrochloride|C12937	597.2171452	-1	[M+HCOO]-	YMMOELGRZRDNCQ-UHFFFAOYSA-N	C28H39Cl3N4O	C1CCN(CC1)C2(CCN(CC2)CCCN3C4=C(CCC5=CC=CC=C53)C=C(C=C4)Cl)C(=O)N.Cl.Cl	Dibenzazepines	228.552355
Butoctamide hydrogen succinate|C12946	314.1972733	-1	[M-H]-	CQONVBIGUJWUFE-UHFFFAOYSA-N	C16H29NO5	CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O	Fatty acid esters	177.625401
Butoctamide hydrogen succinate|C12946	336.1792733	-1	[M+Na-2H]-	CQONVBIGUJWUFE-UHFFFAOYSA-N	C16H29NO5	CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O	Fatty acid esters	178.6891469
Butoctamide hydrogen succinate|C12946	360.2027733	-1	[M+HCOO]-	CQONVBIGUJWUFE-UHFFFAOYSA-N	C16H29NO5	CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O	Fatty acid esters	179.9868819
Mazaticol hydrochloride|C12948	440.1126137	-1	[M-H]-	KOYYWMFYAIFCBI-UHFFFAOYSA-N	C21H28ClNO3S2	CC1(CCC2CC(CC1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C.Cl	Piperidines	203.040237
Mazaticol hydrochloride|C12948	462.0946137	-1	[M+Na-2H]-	KOYYWMFYAIFCBI-UHFFFAOYSA-N	C21H28ClNO3S2	CC1(CCC2CC(CC1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C.Cl	Piperidines	203.9398711
Mazaticol hydrochloride|C12948	486.1181137	-1	[M+HCOO]-	KOYYWMFYAIFCBI-UHFFFAOYSA-N	C21H28ClNO3S2	CC1(CCC2CC(CC1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C.Cl	Piperidines	205.0709017
Dilazep dihydrochloride|C12954	675.2456514	-1	[M-H]-	VILIWRRWAWKXRW-UHFFFAOYSA-N	C31H46Cl2N2O10	COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl	Gallic acid and derivatives	256.2396574
Dilazep dihydrochloride|C12954	697.2276514	-1	[M+Na-2H]-	VILIWRRWAWKXRW-UHFFFAOYSA-N	C31H46Cl2N2O10	COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl	Gallic acid and derivatives	260.3042717
Dilazep dihydrochloride|C12954	721.2511514	-1	[M+HCOO]-	VILIWRRWAWKXRW-UHFFFAOYSA-N	C31H46Cl2N2O10	COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl	Gallic acid and derivatives	264.8572394
Phenylacetylglycine dimethylamide|C12958	219.1138779	-1	[M-H]-	KEVKBVWYVMVEBG-UHFFFAOYSA-N	C12H16N2O2	CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1	Acetanilides	152.5179674
Phenylacetylglycine dimethylamide|C12958	241.0958779	-1	[M+Na-2H]-	KEVKBVWYVMVEBG-UHFFFAOYSA-N	C12H16N2O2	CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1	Acetanilides	153.1745529
Phenylacetylglycine dimethylamide|C12958	265.1193779	-1	[M+HCOO]-	KEVKBVWYVMVEBG-UHFFFAOYSA-N	C12H16N2O2	CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1	Acetanilides	153.9857434
Dimetacrine tartrate|C12959	443.218737	-1	[M-H]-	IIYKUJVECNNTEY-LREBCSMRSA-N	C24H32N2O6	CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN(C)C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O	Acridines	209.2647365
Dimetacrine tartrate|C12959	465.200737	-1	[M+Na-2H]-	IIYKUJVECNNTEY-LREBCSMRSA-N	C24H32N2O6	CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN(C)C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O	Acridines	210.237253
Dimetacrine tartrate|C12959	489.224237	-1	[M+HCOO]-	IIYKUJVECNNTEY-LREBCSMRSA-N	C24H32N2O6	CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN(C)C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O	Acridines	211.4517955
Dexamethazone metasulfobenzoate sodium|C12961	597.1575764	-1	[M-H]-	RPBJOYICBFNIMN-RDWMNNCQSA-M	C29H32FNaO9S	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)[O-])O)C)O)F)C.[Na+]	NA	223.5418696
Dexamethazone metasulfobenzoate sodium|C12961	619.1395764	-1	[M+Na-2H]-	RPBJOYICBFNIMN-RDWMNNCQSA-M	C29H32FNaO9S	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)[O-])O)C)O)F)C.[Na+]	NA	225.8350514
Dexamethazone metasulfobenzoate sodium|C12961	643.1630764	-1	[M+HCOO]-	RPBJOYICBFNIMN-RDWMNNCQSA-M	C29H32FNaO9S	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)[O-])O)C)O)F)C.[Na+]	NA	228.4916389
Cyphenothrin|C12962	374.1761439	-1	[M-H]-	FJDPATXIBIBRIM-UHFFFAOYSA-N	C24H25NO3	CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C	Pyrethroids	194.7231986
Cyphenothrin|C12962	396.1581439	-1	[M+Na-2H]-	FJDPATXIBIBRIM-UHFFFAOYSA-N	C24H25NO3	CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C	Pyrethroids	194.2069488
Cyphenothrin|C12962	420.1816439	-1	[M+HCOO]-	FJDPATXIBIBRIM-UHFFFAOYSA-N	C24H25NO3	CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C	Pyrethroids	193.7903374
Tocoretinate|C12967	711.5721469	-1	[M-H]-	RIQIJXOWVAHQES-UNAKLNRMSA-N	C49H76O3	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=C(C(=C3C(=C2C)CC[C@@](O3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)/C)/C	Vitamin E compounds	264.850309
Tocoretinate|C12967	733.5541469	-1	[M+Na-2H]-	RIQIJXOWVAHQES-UNAKLNRMSA-N	C49H76O3	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=C(C(=C3C(=C2C)CC[C@@](O3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)/C)/C	Vitamin E compounds	270.0570992
Tocoretinate|C12967	757.5776469	-1	[M+HCOO]-	RIQIJXOWVAHQES-UNAKLNRMSA-N	C49H76O3	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=C(C(=C3C(=C2C)CC[C@@](O3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)/C)/C	Vitamin E compounds	275.8634767
Epidihydrocholesterin|C12978	387.3632165	-1	[M-H]-	QYIXCDOBOSTCEI-FBVYSKEZSA-N	C27H48O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C	Cholesterols and derivatives	201.7525443
Epidihydrocholesterin|C12978	409.3452165	-1	[M+Na-2H]-	QYIXCDOBOSTCEI-FBVYSKEZSA-N	C27H48O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C	Cholesterols and derivatives	203.6542792
Epidihydrocholesterin|C12978	433.3687165	-1	[M+HCOO]-	QYIXCDOBOSTCEI-FBVYSKEZSA-N	C27H48O	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C	Cholesterols and derivatives	205.9032634
Cefroxadine|C12979	364.0972419	-1	[M-H]-	RDMOROXKXONCAL-UEKVPHQBSA-N	C16H19N3O5S	COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O	Cephalosporins	181.2337101
Cefroxadine|C12979	386.0792419	-1	[M+Na-2H]-	RDMOROXKXONCAL-UEKVPHQBSA-N	C16H19N3O5S	COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O	Cephalosporins	181.2298701
Cefroxadine|C12979	410.1027419	-1	[M+HCOO]-	RDMOROXKXONCAL-UEKVPHQBSA-N	C16H19N3O5S	COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O	Cephalosporins	181.36137
dl-alpha-Tocopherol nicotinate|C12981	534.395245	-1	[M-H]-	MSCCTZZBYHQMQJ-AZAGJHQNSA-N	C35H53NO3	CC1=C2C(=C(C(=C1C)OC(=O)C3=CN=CC=C3)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Vitamin E compounds	230.633654
dl-alpha-Tocopherol nicotinate|C12981	556.377245	-1	[M+Na-2H]-	MSCCTZZBYHQMQJ-AZAGJHQNSA-N	C35H53NO3	CC1=C2C(=C(C(=C1C)OC(=O)C3=CN=CC=C3)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Vitamin E compounds	234.440591
dl-alpha-Tocopherol nicotinate|C12981	580.400745	-1	[M+HCOO]-	MSCCTZZBYHQMQJ-AZAGJHQNSA-N	C35H53NO3	CC1=C2C(=C(C(=C1C)OC(=O)C3=CN=CC=C3)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Vitamin E compounds	238.7679311
N2-Acetyl-L-aminoadipate|C12986	202.0720726	-1	[M-H]-	FTTGAAZKBNZDCZ-LURJTMIESA-N	C8H13NO5	CC(=O)N[C@@H](CCCC(=O)O)C(=O)O	N-acyl-L-alpha-amino acids	142.2146352
N2-Acetyl-L-aminoadipate|C12986	224.0540726	-1	[M+Na-2H]-	FTTGAAZKBNZDCZ-LURJTMIESA-N	C8H13NO5	CC(=O)N[C@@H](CCCC(=O)O)C(=O)O	N-acyl-L-alpha-amino acids	143.25748
N2-Acetyl-L-aminoadipate|C12986	248.0775726	-1	[M+HCOO]-	FTTGAAZKBNZDCZ-LURJTMIESA-N	C8H13NO5	CC(=O)N[C@@H](CCCC(=O)O)C(=O)O	N-acyl-L-alpha-amino acids	144.4837139
N2-Acetyl-L-aminoadipyl-delta-phosphate|C12987	282.0384032	-1	[M-H]-	ZSQUJRWIOUMROC-LURJTMIESA-N	C8H14NO8P	CC(=O)N[C@@H](CCCC(=O)OP(=O)(O)O)C(=O)O	N-acyl-L-alpha-amino acids	156.1704582
N2-Acetyl-L-aminoadipyl-delta-phosphate|C12987	304.0204032	-1	[M+Na-2H]-	ZSQUJRWIOUMROC-LURJTMIESA-N	C8H14NO8P	CC(=O)N[C@@H](CCCC(=O)OP(=O)(O)O)C(=O)O	N-acyl-L-alpha-amino acids	156.6706923
N2-Acetyl-L-aminoadipyl-delta-phosphate|C12987	328.0439032	-1	[M+HCOO]-	ZSQUJRWIOUMROC-LURJTMIESA-N	C8H14NO8P	CC(=O)N[C@@H](CCCC(=O)OP(=O)(O)O)C(=O)O	N-acyl-L-alpha-amino acids	157.3238609
N2-Acetyl-L-aminoadipate semialdehyde|C12988	186.077158	-1	[M-H]-	CRVYRJLIQHSUOQ-ZETCQYMHSA-N	C8H13NO4	CC(=O)N[C@@H](CCCC=O)C(=O)O	N-acyl-alpha amino acids	139.7743708
N2-Acetyl-L-aminoadipate semialdehyde|C12988	208.059158	-1	[M+Na-2H]-	CRVYRJLIQHSUOQ-ZETCQYMHSA-N	C8H13NO4	CC(=O)N[C@@H](CCCC=O)C(=O)O	N-acyl-alpha amino acids	141.0562826
N2-Acetyl-L-aminoadipate semialdehyde|C12988	232.082658	-1	[M+HCOO]-	CRVYRJLIQHSUOQ-ZETCQYMHSA-N	C8H13NO4	CC(=O)N[C@@H](CCCC=O)C(=O)O	N-acyl-alpha amino acids	142.5397429
N2-Acetyl-L-lysine|C12989	187.1087925	-1	[M-H]-	VEYYWZRYIYDQJM-ZETCQYMHSA-N	C8H16N2O3	CC(=O)N[C@@H](CCCCN)C(=O)O	N-acyl-alpha amino acids	140.7315406
N2-Acetyl-L-lysine|C12989	209.0907925	-1	[M+Na-2H]-	VEYYWZRYIYDQJM-ZETCQYMHSA-N	C8H16N2O3	CC(=O)N[C@@H](CCCCN)C(=O)O	N-acyl-alpha amino acids	142.0255808
N2-Acetyl-L-lysine|C12989	233.1142925	-1	[M+HCOO]-	VEYYWZRYIYDQJM-ZETCQYMHSA-N	C8H16N2O3	CC(=O)N[C@@H](CCCCN)C(=O)O	N-acyl-alpha amino acids	143.5244466
Edaravone|C13008	173.072013	-1	[M-H]-	QELUYTUMUWHWMC-UHFFFAOYSA-N	C10H10N2O	CC1=NN(C(=O)C1)C2=CC=CC=C2	Pyrazolones	139.1867211
Edaravone|C13008	195.054013	-1	[M+Na-2H]-	QELUYTUMUWHWMC-UHFFFAOYSA-N	C10H10N2O	CC1=NN(C(=O)C1)C2=CC=CC=C2	Pyrazolones	139.7160961
Edaravone|C13008	219.077513	-1	[M+HCOO]-	QELUYTUMUWHWMC-UHFFFAOYSA-N	C10H10N2O	CC1=NN(C(=O)C1)C2=CC=CC=C2	Pyrazolones	140.3719265
1-Naphthylacetic acid|C13014	185.0607796	-1	[M-H]-	PRPINYUDVPFIRX-UHFFFAOYSA-N	C12H10O2	C1=CC=C2C(=C1)C=CC=C2CC(=O)O	Naphthalenes	140.4928711
1-Naphthylacetic acid|C13014	207.0427796	-1	[M+Na-2H]-	PRPINYUDVPFIRX-UHFFFAOYSA-N	C12H10O2	C1=CC=C2C(=C1)C=CC=C2CC(=O)O	Naphthalenes	140.597285
1-Naphthylacetic acid|C13014	231.0662796	-1	[M+HCOO]-	PRPINYUDVPFIRX-UHFFFAOYSA-N	C12H10O2	C1=CC=C2C(=C1)C=CC=C2CC(=O)O	Naphthalenes	140.7991548
Carumonam sodium|C13016	508.9778712	-1	[M-H]-	BGGXRVPCJUKHTQ-AHCAJXDVSA-L	C12H12N6Na2O10S2	C1=C(N=C(S1)N)/C(=N/OCC(=O)[O-])/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)[O-])COC(=O)N.[Na+].[Na+]	NA	184.8895683
Carumonam sodium|C13016	530.9598712	-1	[M+Na-2H]-	BGGXRVPCJUKHTQ-AHCAJXDVSA-L	C12H12N6Na2O10S2	C1=C(N=C(S1)N)/C(=N/OCC(=O)[O-])/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)[O-])COC(=O)N.[Na+].[Na+]	NA	185.1968226
Carumonam sodium|C13016	554.9833712	-1	[M+HCOO]-	BGGXRVPCJUKHTQ-AHCAJXDVSA-L	C12H12N6Na2O10S2	C1=C(N=C(S1)N)/C(=N/OCC(=O)[O-])/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)[O-])COC(=O)N.[Na+].[Na+]	NA	185.669154
Cefpimizole sodium|C13024	691.0898275	-1	[M-H]-	AFRHBNZCLNRBKP-USSRSQKSSA-M	C28H25N6NaO10S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CN=C(N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-].[Na+]	NA	218.7367986
Cefpimizole sodium|C13024	713.0718275	-1	[M+Na-2H]-	AFRHBNZCLNRBKP-USSRSQKSSA-M	C28H25N6NaO10S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CN=C(N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-].[Na+]	NA	220.9072753
Cefpimizole sodium|C13024	737.0953275	-1	[M+HCOO]-	AFRHBNZCLNRBKP-USSRSQKSSA-M	C28H25N6NaO10S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CN=C(N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-].[Na+]	NA	223.4096125
Estramustine phosphate sodium|C13031	562.0910185	-1	[M-H]-	IIUMCNJTGSMNRO-VVSKJQCTSA-L	C23H30Cl2NNa2O6P	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]	NA	209.1188345
Estramustine phosphate sodium|C13031	584.0730185	-1	[M+Na-2H]-	IIUMCNJTGSMNRO-VVSKJQCTSA-L	C23H30Cl2NNa2O6P	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]	NA	210.9583674
Estramustine phosphate sodium|C13031	608.0965185	-1	[M+HCOO]-	IIUMCNJTGSMNRO-VVSKJQCTSA-L	C23H30Cl2NNa2O6P	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]	NA	213.1188177
Bronopol|C13034	197.9407198	-1	[M-H]-	LVDKZNITIUWNER-UHFFFAOYSA-N	C3H6BrNO4	C(C(CO)([N+](=O)[O-])Br)O	C-nitro compounds	134.9185446
Bronopol|C13034	219.9227198	-1	[M+Na-2H]-	LVDKZNITIUWNER-UHFFFAOYSA-N	C3H6BrNO4	C(C(CO)([N+](=O)[O-])Br)O	C-nitro compounds	137.809665
Bronopol|C13034	243.9462198	-1	[M+HCOO]-	LVDKZNITIUWNER-UHFFFAOYSA-N	C3H6BrNO4	C(C(CO)([N+](=O)[O-])Br)O	C-nitro compounds	141.0188227
Lynestrenol|C13037	283.2067157	-1	[M-H]-	YNVGQYHLRCDXFQ-XGXHKTLJSA-N	C20H28O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34	Estrane steroids	180.9517757
Lynestrenol|C13037	305.1887157	-1	[M+Na-2H]-	YNVGQYHLRCDXFQ-XGXHKTLJSA-N	C20H28O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34	Estrane steroids	180.9948065
Lynestrenol|C13037	329.2122157	-1	[M+HCOO]-	YNVGQYHLRCDXFQ-XGXHKTLJSA-N	C20H28O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34	Estrane steroids	181.1814549
Flufenamic acid|C13038	280.0590633	-1	[M-H]-	LPEPZBJOKDYZAD-UHFFFAOYSA-N	C14H10F3NO2	C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F	Aminobenzoic acids	157.1647875
Flufenamic acid|C13038	302.0410633	-1	[M+Na-2H]-	LPEPZBJOKDYZAD-UHFFFAOYSA-N	C14H10F3NO2	C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F	Aminobenzoic acids	156.2757698
Flufenamic acid|C13038	326.0645633	-1	[M+HCOO]-	LPEPZBJOKDYZAD-UHFFFAOYSA-N	C14H10F3NO2	C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F	Aminobenzoic acids	155.4120737
Tricaprilin|C13044	469.3534397	-1	[M-H]-	VLPFTAMPNXLGLX-UHFFFAOYSA-N	C27H50O6	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	Triacylglycerols	212.1258221
Tricaprilin|C13044	491.3354397	-1	[M+Na-2H]-	VLPFTAMPNXLGLX-UHFFFAOYSA-N	C27H50O6	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	Triacylglycerols	214.4831509
Tricaprilin|C13044	515.3589397	-1	[M+HCOO]-	VLPFTAMPNXLGLX-UHFFFAOYSA-N	C27H50O6	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	Triacylglycerols	217.2181029
p-Nitrophenyl-O-ethyl ethylphosphonate|C13048	258.0536593	-1	[M-H]-	XXUJMEYKYHETBZ-UHFFFAOYSA-N	C10H14NO5P	CCOP(=O)(CC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	155.024196
p-Nitrophenyl-O-ethyl ethylphosphonate|C13048	280.0356593	-1	[M+Na-2H]-	XXUJMEYKYHETBZ-UHFFFAOYSA-N	C10H14NO5P	CCOP(=O)(CC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	155.3636214
p-Nitrophenyl-O-ethyl ethylphosphonate|C13048	304.0591593	-1	[M+HCOO]-	XXUJMEYKYHETBZ-UHFFFAOYSA-N	C10H14NO5P	CCOP(=O)(CC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	155.8342185
Cyclic ADP-ribose|C13050	540.0538092	-1	[M-H]-	BQOHYSXSASDCEA-KEOHHSTQSA-N	C15H21N5O13P2	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O	Pentose phosphates	199.8338417
Cyclic ADP-ribose|C13050	562.0358092	-1	[M+Na-2H]-	BQOHYSXSASDCEA-KEOHHSTQSA-N	C15H21N5O13P2	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O	Pentose phosphates	200.0684421
Cyclic ADP-ribose|C13050	586.0593092	-1	[M+HCOO]-	BQOHYSXSASDCEA-KEOHHSTQSA-N	C15H21N5O13P2	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O	Pentose phosphates	200.4727072
Nicotinic acid adenine dinucleotide phosphate|C13051	744.0599932	-1	[M-H]-	QOTXBMGJKFVZRD-HISDBWNOSA-O	C21H28N6O18P3	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)O	(5'->5')-dinucleotides	228.0794515
Nicotinic acid adenine dinucleotide phosphate|C13051	766.0419932	-1	[M+Na-2H]-	QOTXBMGJKFVZRD-HISDBWNOSA-O	C21H28N6O18P3	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)O	(5'->5')-dinucleotides	230.1408599
Nicotinic acid adenine dinucleotide phosphate|C13051	790.0654932	-1	[M+HCOO]-	QOTXBMGJKFVZRD-HISDBWNOSA-O	C21H28N6O18P3	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)O	(5'->5')-dinucleotides	232.5237425
Oxytetracycline hydrochloride|C13055	495.1175583	-1	[M-H]-	SVDOODSCHVSYEK-IFLJXUKPSA-N	C22H25ClN2O9	C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl	NA	215.0575233
Oxytetracycline hydrochloride|C13055	517.0995583	-1	[M+Na-2H]-	SVDOODSCHVSYEK-IFLJXUKPSA-N	C22H25ClN2O9	C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl	NA	216.1063091
Oxytetracycline hydrochloride|C13055	541.1230583	-1	[M+HCOO]-	SVDOODSCHVSYEK-IFLJXUKPSA-N	C22H25ClN2O9	C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl	NA	217.4079405
Calcium L-aspartate|C13058	169.9771487	-1	[M-H]-	OPSXJNAGCGVGOG-DKWTVANSSA-L	C4H5CaNO4	C([C@@H](C(=O)[O-])N)C(=O)[O-].[Ca+2]	NA	125.1073723
Calcium L-aspartate|C13058	191.9591487	-1	[M+Na-2H]-	OPSXJNAGCGVGOG-DKWTVANSSA-L	C4H5CaNO4	C([C@@H](C(=O)[O-])N)C(=O)[O-].[Ca+2]	NA	127.7639616
Calcium L-aspartate|C13058	215.9826487	-1	[M+HCOO]-	OPSXJNAGCGVGOG-DKWTVANSSA-L	C4H5CaNO4	C([C@@H](C(=O)[O-])N)C(=O)[O-].[Ca+2]	NA	130.7158713
Acetylsulfamethoxazole|C13061	294.055377	-1	[M-H]-	GXPIUNZCALHVBA-UHFFFAOYSA-N	C12H13N3O4S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C	Benzenesulfonamides	164.707631
Acetylsulfamethoxazole|C13061	316.037377	-1	[M+Na-2H]-	GXPIUNZCALHVBA-UHFFFAOYSA-N	C12H13N3O4S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C	Benzenesulfonamides	164.6498871
Acetylsulfamethoxazole|C13061	340.060877	-1	[M+HCOO]-	GXPIUNZCALHVBA-UHFFFAOYSA-N	C12H13N3O4S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C	Benzenesulfonamides	164.6985899
Sodium picosulfate|C13072	479.980497	-1	[M-H]-	GOZDTZWAMGHLDY-UHFFFAOYSA-L	C18H13NNa2O8S2	C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].[Na+].[Na+]	NA	187.2161417
Sodium picosulfate|C13072	501.962497	-1	[M+Na-2H]-	GOZDTZWAMGHLDY-UHFFFAOYSA-L	C18H13NNa2O8S2	C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].[Na+].[Na+]	NA	187.5156318
Sodium picosulfate|C13072	525.985997	-1	[M+HCOO]-	GOZDTZWAMGHLDY-UHFFFAOYSA-L	C18H13NNa2O8S2	C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].[Na+].[Na+]	NA	187.9940634
Estradiol dipropionate|C13077	383.2227598	-1	[M-H]-	JQIYNMYZKRGDFK-RUFWAXPRSA-N	C24H32O4	CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C	Steroid esters	194.8286501
Estradiol dipropionate|C13077	405.2047598	-1	[M+Na-2H]-	JQIYNMYZKRGDFK-RUFWAXPRSA-N	C24H32O4	CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C	Steroid esters	195.5345002
Estradiol dipropionate|C13077	429.2282598	-1	[M+HCOO]-	JQIYNMYZKRGDFK-RUFWAXPRSA-N	C24H32O4	CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C	Steroid esters	196.4611245
Sodium glucuronate|C13085	215.017297	-1	[M-H]-	WNFHGZLVUQBPMA-JSCKKFHOSA-M	C6H9NaO7	C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O.[Na+]	NA	134.700011
Sodium glucuronate|C13085	236.999297	-1	[M+Na-2H]-	WNFHGZLVUQBPMA-JSCKKFHOSA-M	C6H9NaO7	C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O.[Na+]	NA	135.9147403
Sodium glucuronate|C13085	261.022797	-1	[M+HCOO]-	WNFHGZLVUQBPMA-JSCKKFHOSA-M	C6H9NaO7	C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O.[Na+]	NA	137.3207052
Propagermanium|C13086	340.8777083	-1	[M-H]-	XEABSBMNTNXEJM-UHFFFAOYSA-N	C6H10Ge2O7	C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O	NA	156.3477098
Propagermanium|C13086	362.8597083	-1	[M+Na-2H]-	XEABSBMNTNXEJM-UHFFFAOYSA-N	C6H10Ge2O7	C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O	NA	157.4459574
Propagermanium|C13086	386.8832083	-1	[M+HCOO]-	XEABSBMNTNXEJM-UHFFFAOYSA-N	C6H10Ge2O7	C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O	NA	158.7439273
Cefetamet pivoxil hydrochloride|C13089	546.0889181	-1	[M-H]-	XAAOHMIKXULDKJ-IZXJIOGHSA-N	C20H26ClN5O7S2	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C.Cl	Cephalosporins	212.8625071
Cefetamet pivoxil hydrochloride|C13089	568.0709181	-1	[M+Na-2H]-	XAAOHMIKXULDKJ-IZXJIOGHSA-N	C20H26ClN5O7S2	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C.Cl	Cephalosporins	214.5306217
Cefetamet pivoxil hydrochloride|C13089	592.0944181	-1	[M+HCOO]-	XAAOHMIKXULDKJ-IZXJIOGHSA-N	C20H26ClN5O7S2	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C.Cl	Cephalosporins	216.4906355
Hexestrol|C13101	269.1546801	-1	[M-H]-	PBBGSZCBWVPOOL-UHFFFAOYSA-N	C18H22O2	CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O	Stilbenes	171.6320599
Hexestrol|C13101	291.1366801	-1	[M+Na-2H]-	PBBGSZCBWVPOOL-UHFFFAOYSA-N	C18H22O2	CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O	Stilbenes	171.7536861
Hexestrol|C13101	315.1601801	-1	[M+HCOO]-	PBBGSZCBWVPOOL-UHFFFAOYSA-N	C18H22O2	CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O	Stilbenes	172.0166716
Bismuth subnitrate|C13102	395.9522024	-1	[M-H]-	HWSISDHAHRVNMT-UHFFFAOYSA-N	BiH2N3O9	[NH+](O)([O-])O[Bi](O[N+](=O)[O-])O[N+](=O)[O-]	NA	146.8042357
Bismuth subnitrate|C13102	417.9342024	-1	[M+Na-2H]-	HWSISDHAHRVNMT-UHFFFAOYSA-N	BiH2N3O9	[NH+](O)([O-])O[Bi](O[N+](=O)[O-])O[N+](=O)[O-]	NA	148.4094265
Bismuth subnitrate|C13102	441.9577024	-1	[M+HCOO]-	HWSISDHAHRVNMT-UHFFFAOYSA-N	BiH2N3O9	[NH+](O)([O-])O[Bi](O[N+](=O)[O-])O[N+](=O)[O-]	NA	150.2347753
Leucomycin V|C13103	700.3913414	-1	[M-H]-	XYJOGTQLTFNMQG-KJHBSLKPSA-N	C35H59NO13	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	252.5551207
Leucomycin V|C13103	722.3733414	-1	[M+Na-2H]-	XYJOGTQLTFNMQG-KJHBSLKPSA-N	C35H59NO13	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	257.7673752
Leucomycin V|C13103	746.3968414	-1	[M+HCOO]-	XYJOGTQLTFNMQG-KJHBSLKPSA-N	C35H59NO13	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	263.5837289
Aluminoparaaminosalicylate calcium|C13104	403.0040201	-1	[M-H]-	PXYWZCMRSWPOAX-UHFFFAOYSA-I	C14H13AlCaN2O8	C1=CC(=C(C=C1N)[O-])C(=O)[O-].C1=CC(=C(C=C1N)[O-])C(=O)[O-].O.[OH-].[Al+3].[Ca+2]	NA	160.7473748
Aluminoparaaminosalicylate calcium|C13104	424.9860201	-1	[M+Na-2H]-	PXYWZCMRSWPOAX-UHFFFAOYSA-I	C14H13AlCaN2O8	C1=CC(=C(C=C1N)[O-])C(=O)[O-].C1=CC(=C(C=C1N)[O-])C(=O)[O-].O.[OH-].[Al+3].[Ca+2]	NA	160.9765353
Aluminoparaaminosalicylate calcium|C13104	449.0095201	-1	[M+HCOO]-	PXYWZCMRSWPOAX-UHFFFAOYSA-I	C14H13AlCaN2O8	C1=CC(=C(C=C1N)[O-])C(=O)[O-].C1=CC(=C(C=C1N)[O-])C(=O)[O-].O.[OH-].[Al+3].[Ca+2]	NA	161.3437357
Hyoscyamine methylbromide|C13109	382.102306	-1	[M-H]-	XMLNCADGRIEXPK-SXMODBHXSA-M	C18H26BrNO3	C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3)C.[Br-]	Tropane alkaloids	187.9627572
Hyoscyamine methylbromide|C13109	404.084306	-1	[M+Na-2H]-	XMLNCADGRIEXPK-SXMODBHXSA-M	C18H26BrNO3	C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3)C.[Br-]	Tropane alkaloids	189.0455104
Hyoscyamine methylbromide|C13109	428.107806	-1	[M+HCOO]-	XMLNCADGRIEXPK-SXMODBHXSA-M	C18H26BrNO3	C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3)C.[Br-]	Tropane alkaloids	190.3222912
Propicillin potassium|C13110	415.0735246	-1	[M-H]-	ULBKMFLWMIGVOJ-CFXUUZMDSA-M	C18H21KN2O5S	CCC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)[O-])OC3=CC=CC=C3.[K+]	NA	183.2640793
Propicillin potassium|C13110	437.0555246	-1	[M+Na-2H]-	ULBKMFLWMIGVOJ-CFXUUZMDSA-M	C18H21KN2O5S	CCC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)[O-])OC3=CC=CC=C3.[K+]	NA	183.6025956
Propicillin potassium|C13110	461.0790246	-1	[M+HCOO]-	ULBKMFLWMIGVOJ-CFXUUZMDSA-M	C18H21KN2O5S	CCC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)[O-])OC3=CC=CC=C3.[K+]	NA	184.1072918
Ancitabin hydrochloride|C13112	260.0443336	-1	[M-H]-	KZOWNALBTMILAP-JBMRGDGGSA-N	C9H12ClN3O4	C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl	Alkyl aryl ethers	154.1576727
Ancitabin hydrochloride|C13112	282.0263336	-1	[M+Na-2H]-	KZOWNALBTMILAP-JBMRGDGGSA-N	C9H12ClN3O4	C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl	Alkyl aryl ethers	154.3279743
Ancitabin hydrochloride|C13112	306.0498336	-1	[M+HCOO]-	KZOWNALBTMILAP-JBMRGDGGSA-N	C9H12ClN3O4	C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl	Alkyl aryl ethers	154.6149799
Bropirimine|C13127	263.977774	-1	[M-H]-	CIUUIPMOFZIWIZ-UHFFFAOYSA-N	C10H8BrN3O	C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)N)Br	Phenylpyrimidines	146.9332418
Bropirimine|C13127	285.959774	-1	[M+Na-2H]-	CIUUIPMOFZIWIZ-UHFFFAOYSA-N	C10H8BrN3O	C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)N)Br	Phenylpyrimidines	147.1909766
Bropirimine|C13127	309.983274	-1	[M+HCOO]-	CIUUIPMOFZIWIZ-UHFFFAOYSA-N	C10H8BrN3O	C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)N)Br	Phenylpyrimidines	147.5701018
Sultamicillin tosilate|C13129	765.157536	-1	[M-H]-	FFCSPKNZHGIDQM-CGAOXQFVSA-N	C32H38N4O12S3	CC1=CC=C(C=C1)S(=O)(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)[C@H]5N4C(=O)C5)(C)C)C	Penicillins	238.4969151
Sultamicillin tosilate|C13129	787.139536	-1	[M+Na-2H]-	FFCSPKNZHGIDQM-CGAOXQFVSA-N	C32H38N4O12S3	CC1=CC=C(C=C1)S(=O)(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)[C@H]5N4C(=O)C5)(C)C)C	Penicillins	241.8947647
Sultamicillin tosilate|C13129	811.163036	-1	[M+HCOO]-	FFCSPKNZHGIDQM-CGAOXQFVSA-N	C32H38N4O12S3	CC1=CC=C(C=C1)S(=O)(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)[C@H]5N4C(=O)C5)(C)C)C	Penicillins	245.7126916
beta-Butoxyethyl nicotinate|C13138	222.1135435	-1	[M-H]-	IZJRISIINLJVBU-UHFFFAOYSA-N	C12H17NO3	CCCCOCCOC(=O)C1=CN=CC=C1	Pyridinecarboxylic acids	155.2485424
beta-Butoxyethyl nicotinate|C13138	244.0955435	-1	[M+Na-2H]-	IZJRISIINLJVBU-UHFFFAOYSA-N	C12H17NO3	CCCCOCCOC(=O)C1=CN=CC=C1	Pyridinecarboxylic acids	155.9048317
beta-Butoxyethyl nicotinate|C13138	268.1190435	-1	[M+HCOO]-	IZJRISIINLJVBU-UHFFFAOYSA-N	C12H17NO3	CCCCOCCOC(=O)C1=CN=CC=C1	Pyridinecarboxylic acids	156.723938
Cefcapene pivoxil|C13141	566.1384551	-1	[M-H]-	WVPAABNYMHNFJG-QDVBXLKVSA-N	C23H29N5O8S2	CC/C=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C	NA	213.6180533
Cefcapene pivoxil|C13141	588.1204551	-1	[M+Na-2H]-	WVPAABNYMHNFJG-QDVBXLKVSA-N	C23H29N5O8S2	CC/C=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C	NA	215.446992
Cefcapene pivoxil|C13141	612.1439551	-1	[M+HCOO]-	WVPAABNYMHNFJG-QDVBXLKVSA-N	C23H29N5O8S2	CC/C=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C	NA	217.5877859
Cefovecin sodium|C13142	474.0523197	-1	[M-H]-	QRIBXVGHDLFNNE-VQWMGBAQSA-M	C17H18N5NaO6S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)[C@@H]4CCCO4)C(=O)[O-].[Na+]	NA	192.8758199
Cefovecin sodium|C13142	496.0343197	-1	[M+Na-2H]-	QRIBXVGHDLFNNE-VQWMGBAQSA-M	C17H18N5NaO6S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)[C@@H]4CCCO4)C(=O)[O-].[Na+]	NA	193.2635802
Cefovecin sodium|C13142	520.0578197	-1	[M+HCOO]-	QRIBXVGHDLFNNE-VQWMGBAQSA-M	C17H18N5NaO6S2	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)[C@@H]4CCCO4)C(=O)[O-].[Na+]	NA	193.834072
Ceftiofur sodium|C13143	544.0036553	-1	[M-H]-	RFLHUYUQCKHUKS-JUODUXDSSA-M	C19H16N5NaO7S3	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	NA	196.3311581
Ceftiofur sodium|C13143	565.9856553	-1	[M+Na-2H]-	RFLHUYUQCKHUKS-JUODUXDSSA-M	C19H16N5NaO7S3	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	NA	197.0667373
Ceftiofur sodium|C13143	590.0091553	-1	[M+HCOO]-	RFLHUYUQCKHUKS-JUODUXDSSA-M	C19H16N5NaO7S3	CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	NA	198.0135039
Ozagrel hydrochloride|C13144	263.0592554	-1	[M-H]-	CWKFWBJJNNPGAM-IPZCTEOASA-N	C13H13ClN2O2	C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)O.Cl	Cinnamic acids	158.3468917
Ozagrel hydrochloride|C13144	285.0412554	-1	[M+Na-2H]-	CWKFWBJJNNPGAM-IPZCTEOASA-N	C13H13ClN2O2	C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)O.Cl	Cinnamic acids	158.6693785
Ozagrel hydrochloride|C13144	309.0647554	-1	[M+HCOO]-	CWKFWBJJNNPGAM-IPZCTEOASA-N	C13H13ClN2O2	C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)O.Cl	Cinnamic acids	159.1349547
Dehydrocholic acid|C13154	401.2333245	-1	[M-H]-	OHXPGWPVLFPUSM-KLRNGDHRSA-N	C24H34O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C	Bile acids, alcohols and derivatives	201.4929586
Dehydrocholic acid|C13154	423.2153245	-1	[M+Na-2H]-	OHXPGWPVLFPUSM-KLRNGDHRSA-N	C24H34O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C	Bile acids, alcohols and derivatives	202.5866053
Dehydrocholic acid|C13154	447.2388245	-1	[M+HCOO]-	OHXPGWPVLFPUSM-KLRNGDHRSA-N	C24H34O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C	Bile acids, alcohols and derivatives	203.9441212
Dihydro-alpha-ergocryptine mesylate|C13167	672.3072348	-1	[M-H]-	TZGKQIBPZOZAKF-PJLVGBPESA-N	C33H47N5O8S	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	Lysergamides	226.2450364
Dihydro-alpha-ergocryptine mesylate|C13167	694.2892348	-1	[M+Na-2H]-	TZGKQIBPZOZAKF-PJLVGBPESA-N	C33H47N5O8S	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	Lysergamides	229.5342075
Dihydro-alpha-ergocryptine mesylate|C13167	718.3127348	-1	[M+HCOO]-	TZGKQIBPZOZAKF-PJLVGBPESA-N	C33H47N5O8S	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	Lysergamides	233.2569139
Dihydroergocristine mesylate|C13168	706.2915848	-1	[M-H]-	SPXACGZWWVIDGR-SPZWACKZSA-N	C36H45N5O8S	CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O	Lysergamides	227.0854914
Dihydroergocristine mesylate|C13168	728.2735848	-1	[M+Na-2H]-	SPXACGZWWVIDGR-SPZWACKZSA-N	C36H45N5O8S	CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O	Lysergamides	230.4602397
Dihydroergocristine mesylate|C13168	752.2970848	-1	[M+HCOO]-	SPXACGZWWVIDGR-SPZWACKZSA-N	C36H45N5O8S	CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O	Lysergamides	234.2692109
Roxithromycin|C13173	835.5172703	-1	[M-H]-	RXZBMPWDPOLZGW-XMRMVWPWSA-N	C41H76N2O15	CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	270.9204359
Roxithromycin|C13173	857.4992703	-1	[M+Na-2H]-	RXZBMPWDPOLZGW-XMRMVWPWSA-N	C41H76N2O15	CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	277.6623274
Roxithromycin|C13173	881.5227703	-1	[M+HCOO]-	RXZBMPWDPOLZGW-XMRMVWPWSA-N	C41H76N2O15	CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	Aminoglycosides	285.0876948
Fleroxacin|C13179	368.1227262	-1	[M-H]-	XBJBPGROQZJDOJ-UHFFFAOYSA-N	C17H18F3N3O3	CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F	Quinoline carboxylic acids	183.7622588
Fleroxacin|C13179	390.1047262	-1	[M+Na-2H]-	XBJBPGROQZJDOJ-UHFFFAOYSA-N	C17H18F3N3O3	CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F	Quinoline carboxylic acids	183.4444894
Fleroxacin|C13179	414.1282262	-1	[M+HCOO]-	XBJBPGROQZJDOJ-UHFFFAOYSA-N	C17H18F3N3O3	CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F	Quinoline carboxylic acids	183.2357204
Benexate hydrochloride|C13182	444.1695343	-1	[M-H]-	ZNYYFCHDQJQKOK-UHFFFAOYSA-N	C23H28ClN3O4	C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3.Cl	Acylsalicylic acids and derivatives	201.988333
Benexate hydrochloride|C13182	466.1515343	-1	[M+Na-2H]-	ZNYYFCHDQJQKOK-UHFFFAOYSA-N	C23H28ClN3O4	C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3.Cl	Acylsalicylic acids and derivatives	202.8667318
Benexate hydrochloride|C13182	490.1750343	-1	[M+HCOO]-	ZNYYFCHDQJQKOK-UHFFFAOYSA-N	C23H28ClN3O4	C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3.Cl	Acylsalicylic acids and derivatives	203.9758525
beta-Cyclodextrin|C13183	1133.362465	-1	[M-H]-	WHGYBXFWUBPSRW-FOUAGVGXSA-N	C42H70O35	C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O	Oligosaccharides	374.0904175
beta-Cyclodextrin|C13183	1155.344465	-1	[M+Na-2H]-	WHGYBXFWUBPSRW-FOUAGVGXSA-N	C42H70O35	C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O	Oligosaccharides	379.9870619
beta-Cyclodextrin|C13183	1179.367965	-1	[M+HCOO]-	WHGYBXFWUBPSRW-FOUAGVGXSA-N	C42H70O35	C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O	Oligosaccharides	386.4660998
Calcium bromide|C13189	196.7919652	-1	[M-H]-	WGEFECGEFUFIQW-UHFFFAOYSA-L	Br2Ca	[Ca+2].[Br-].[Br-]	NA	219.8740389
Calcium bromide|C13189	218.7739652	-1	[M+Na-2H]-	WGEFECGEFUFIQW-UHFFFAOYSA-L	Br2Ca	[Ca+2].[Br-].[Br-]	NA	231.5840392
Calcium bromide|C13189	242.7974652	-1	[M+HCOO]-	WGEFECGEFUFIQW-UHFFFAOYSA-L	Br2Ca	[Ca+2].[Br-].[Br-]	NA	244.3267602
Potassium sulfate|C13192	172.8718428	-1	[M-H]-	OTYBMLCTZGSZBG-UHFFFAOYSA-L	K2O4S	[O-]S(=O)(=O)[O-].[K+].[K+]	NA	148.6130912
Potassium sulfate|C13192	194.8538428	-1	[M+Na-2H]-	OTYBMLCTZGSZBG-UHFFFAOYSA-L	K2O4S	[O-]S(=O)(=O)[O-].[K+].[K+]	NA	154.318259
Potassium sulfate|C13192	218.8773428	-1	[M+HCOO]-	OTYBMLCTZGSZBG-UHFFFAOYSA-L	K2O4S	[O-]S(=O)(=O)[O-].[K+].[K+]	NA	160.5572547
Calcium sulfate|C13194	134.9070205	-1	[M-H]-	OSGAYBCDTDRGGQ-UHFFFAOYSA-L	CaO4S	[O-]S(=O)(=O)[O-].[Ca+2]	NA	53.96534544
Calcium sulfate|C13194	156.8890205	-1	[M+Na-2H]-	OSGAYBCDTDRGGQ-UHFFFAOYSA-L	CaO4S	[O-]S(=O)(=O)[O-].[Ca+2]	NA	58.51615376
Calcium sulfate|C13194	180.9125205	-1	[M+HCOO]-	OSGAYBCDTDRGGQ-UHFFFAOYSA-L	CaO4S	[O-]S(=O)(=O)[O-].[Ca+2]	NA	63.50432241
Potassium dibasic phosphate|C13197	172.8813585	-1	[M-H]-	ZPWVASYFFYYZEW-UHFFFAOYSA-L	HK2O4P	OP(=O)([O-])[O-].[K+].[K+]	NA	148.7593685
Potassium dibasic phosphate|C13197	194.8633585	-1	[M+Na-2H]-	ZPWVASYFFYYZEW-UHFFFAOYSA-L	HK2O4P	OP(=O)([O-])[O-].[K+].[K+]	NA	154.4837279
Potassium dibasic phosphate|C13197	218.8868585	-1	[M+HCOO]-	ZPWVASYFFYYZEW-UHFFFAOYSA-L	HK2O4P	OP(=O)([O-])[O-].[K+].[K+]	NA	160.7444492
Potassium bromide|C13198	116.8747438	-1	[M-H]-	IOLCXVTUBQKXJR-UHFFFAOYSA-M	BrK	[K+].[Br-]	NA	171.0482359
Potassium bromide|C13198	138.8567438	-1	[M+Na-2H]-	IOLCXVTUBQKXJR-UHFFFAOYSA-M	BrK	[K+].[Br-]	NA	182.8156688
Potassium bromide|C13198	162.8802438	-1	[M+HCOO]-	IOLCXVTUBQKXJR-UHFFFAOYSA-M	BrK	[K+].[Br-]	NA	195.6410828
Sodium sulfate|C13199	140.923968	-1	[M-H]-	PMZURENOXWZQFD-UHFFFAOYSA-L	Na2O4S	[O-]S(=O)(=O)[O-].[Na+].[Na+]	NA	140.3306934
Sodium sulfate|C13199	162.905968	-1	[M+Na-2H]-	PMZURENOXWZQFD-UHFFFAOYSA-L	Na2O4S	[O-]S(=O)(=O)[O-].[Na+].[Na+]	NA	146.0281231
Sodium sulfate|C13199	186.929468	-1	[M+HCOO]-	PMZURENOXWZQFD-UHFFFAOYSA-L	Na2O4S	[O-]S(=O)(=O)[O-].[Na+].[Na+]	NA	152.2610982
alpha-Tocopherol acetate|C13202	471.3843459	-1	[M-H]-	ZAKOWWREFLAJOT-CEFNRUSXSA-N	C31H52O3	CC1=C2C(=C(C(=C1C)OC(=O)C)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Vitamin E compounds	221.703991
alpha-Tocopherol acetate|C13202	493.3663459	-1	[M+Na-2H]-	ZAKOWWREFLAJOT-CEFNRUSXSA-N	C31H52O3	CC1=C2C(=C(C(=C1C)OC(=O)C)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Vitamin E compounds	225.0778191
alpha-Tocopherol acetate|C13202	517.3898459	-1	[M+HCOO]-	ZAKOWWREFLAJOT-CEFNRUSXSA-N	C31H52O3	CC1=C2C(=C(C(=C1C)OC(=O)C)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Vitamin E compounds	228.9406273
Sulpyrine|C13229	350.0791861	-1	[M-H]-	UNZIDPIPYUMVPA-UHFFFAOYSA-M	C13H18N3NaO5S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].O.[Na+]	NA	171.3555239
Sulpyrine|C13229	372.0611861	-1	[M+Na-2H]-	UNZIDPIPYUMVPA-UHFFFAOYSA-M	C13H18N3NaO5S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].O.[Na+]	NA	171.7400107
Sulpyrine|C13229	396.0846861	-1	[M+HCOO]-	UNZIDPIPYUMVPA-UHFFFAOYSA-M	C13H18N3NaO5S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].O.[Na+]	NA	172.278697
Procaterol hydrochloride|C13235	325.1324205	-1	[M-H]-	AEQDBKHAAWUCMT-UHFFFAOYSA-N	C16H23ClN2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.Cl	Hydroquinolones	177.8878869
Procaterol hydrochloride|C13235	347.1144205	-1	[M+Na-2H]-	AEQDBKHAAWUCMT-UHFFFAOYSA-N	C16H23ClN2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.Cl	Hydroquinolones	178.5939318
Procaterol hydrochloride|C13235	371.1379205	-1	[M+HCOO]-	AEQDBKHAAWUCMT-UHFFFAOYSA-N	C16H23ClN2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.Cl	Hydroquinolones	179.4983569
Ether|C13240	73.06586502	-1	[M-H]-	RTZKZFJDLAIYFH-UHFFFAOYSA-N	C4H10O	CCOCC	Dialkyl ethers	134.7758371
Ether|C13240	95.04786502	-1	[M+Na-2H]-	RTZKZFJDLAIYFH-UHFFFAOYSA-N	C4H10O	CCOCC	Dialkyl ethers	140.4866158
Ether|C13240	119.071365	-1	[M+HCOO]-	RTZKZFJDLAIYFH-UHFFFAOYSA-N	C4H10O	CCOCC	Dialkyl ethers	146.7549398
Antipyrine|C13244	187.0876631	-1	[M-H]-	VEQOALNAAJBPNY-UHFFFAOYSA-N	C11H12N2O	CC1=CC(=O)N(N1C)C2=CC=CC=C2	Phenylpyrazoles	142.4055567
Antipyrine|C13244	209.0696631	-1	[M+Na-2H]-	VEQOALNAAJBPNY-UHFFFAOYSA-N	C11H12N2O	CC1=CC(=O)N(N1C)C2=CC=CC=C2	Phenylpyrazoles	142.6166419
Antipyrine|C13244	233.0931631	-1	[M+HCOO]-	VEQOALNAAJBPNY-UHFFFAOYSA-N	C11H12N2O	CC1=CC(=O)N(N1C)C2=CC=CC=C2	Phenylpyrazoles	142.9295623
Sodium citrate|C13249	292.9866648	-1	[M-H]-	NLJMYIDDQXHKNR-UHFFFAOYSA-K	C6H9Na3O9	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+]	NA	141.1004727
Sodium citrate|C13249	314.9686648	-1	[M+Na-2H]-	NLJMYIDDQXHKNR-UHFFFAOYSA-K	C6H9Na3O9	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+]	NA	142.8204524
Sodium citrate|C13249	338.9921648	-1	[M+HCOO]-	NLJMYIDDQXHKNR-UHFFFAOYSA-K	C6H9Na3O9	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+]	NA	144.7796756
Carmofur|C13252	256.1102697	-1	[M-H]-	AOCCBINRVIKJHY-UHFFFAOYSA-N	C11H16FN3O3	CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F	Halopyrimidines	159.9160016
Carmofur|C13252	278.0922697	-1	[M+Na-2H]-	AOCCBINRVIKJHY-UHFFFAOYSA-N	C11H16FN3O3	CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F	Halopyrimidines	160.2719171
Carmofur|C13252	302.1157697	-1	[M+HCOO]-	AOCCBINRVIKJHY-UHFFFAOYSA-N	C11H16FN3O3	CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F	Halopyrimidines	160.7715064
Mebhydrolin napadisilate|C13254	839.2942276	-1	[M-H]-	CJUOSBUQOWKEKJ-UHFFFAOYSA-N	C48H48N4O6S2	CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O	N-alkylindoles	259.9819811
Mebhydrolin napadisilate|C13254	861.2762276	-1	[M+Na-2H]-	CJUOSBUQOWKEKJ-UHFFFAOYSA-N	C48H48N4O6S2	CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O	N-alkylindoles	263.2409432
Mebhydrolin napadisilate|C13254	885.2997276	-1	[M+HCOO]-	CJUOSBUQOWKEKJ-UHFFFAOYSA-N	C48H48N4O6S2	CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O	N-alkylindoles	266.9276553
Aspoxicillin|C13269	492.1558194	-1	[M-H]-	BHELIUBJHYAEDK-OAIUPTLZSA-N	C21H27N5O7S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)[C@@H](CC(=O)NC)N)C(=O)O)C	Peptides	204.9504282
Aspoxicillin|C13269	514.1378194	-1	[M+Na-2H]-	BHELIUBJHYAEDK-OAIUPTLZSA-N	C21H27N5O7S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)[C@@H](CC(=O)NC)N)C(=O)O)C	Peptides	206.0220264
Aspoxicillin|C13269	538.1613194	-1	[M+HCOO]-	BHELIUBJHYAEDK-OAIUPTLZSA-N	C21H27N5O7S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)[C@@H](CC(=O)NC)N)C(=O)O)C	Peptides	207.3405915
Plaunotol|C13273	305.2485806	-1	[M-H]-	SUWYPNNPLSRNPS-UNTSEYQFSA-N	C20H34O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C	Acyclic diterpenoids	182.1298257
Plaunotol|C13273	327.2305806	-1	[M+Na-2H]-	SUWYPNNPLSRNPS-UNTSEYQFSA-N	C20H34O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C	Acyclic diterpenoids	183.4704633
Plaunotol|C13273	351.2540806	-1	[M+HCOO]-	SUWYPNNPLSRNPS-UNTSEYQFSA-N	C20H34O2	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C	Acyclic diterpenoids	185.0941912
Nicorandil|C13280	210.0520058	-1	[M-H]-	LBHIOVVIQHSOQN-UHFFFAOYSA-N	C8H9N3O4	C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]	Nicotinamides	145.007561
Nicorandil|C13280	232.0340058	-1	[M+Na-2H]-	LBHIOVVIQHSOQN-UHFFFAOYSA-N	C8H9N3O4	C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]	Nicotinamides	145.424382
Nicorandil|C13280	256.0575058	-1	[M+HCOO]-	LBHIOVVIQHSOQN-UHFFFAOYSA-N	C8H9N3O4	C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]	Nicotinamides	145.9685817
Geranylgeranylacetone|C13297	329.2849661	-1	[M-H]-	HUCXKZBETONXFO-NJFMWZAGSA-N	C23H38O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C	Acyclic diterpenoids	187.7795308
Geranylgeranylacetone|C13297	351.2669661	-1	[M+Na-2H]-	HUCXKZBETONXFO-NJFMWZAGSA-N	C23H38O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C	Acyclic diterpenoids	189.2697646
Geranylgeranylacetone|C13297	375.2904661	-1	[M+HCOO]-	HUCXKZBETONXFO-NJFMWZAGSA-N	C23H38O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C	Acyclic diterpenoids	191.0695698
Fungichromin|C13299	669.3855278	-1	[M-H]-	AGJUUQSLGVCRQA-SWOUQTJZSA-N	C35H58O12	CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@H]([C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O	Macrolides and analogues	265.5213097
Fungichromin|C13299	691.3675278	-1	[M+Na-2H]-	AGJUUQSLGVCRQA-SWOUQTJZSA-N	C35H58O12	CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@H]([C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O	Macrolides and analogues	271.3627924
Fungichromin|C13299	715.3910278	-1	[M+HCOO]-	AGJUUQSLGVCRQA-SWOUQTJZSA-N	C35H58O12	CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@H]([C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O	Macrolides and analogues	277.8744208
2-Phytyl-1,4-naphthoquinone|C13309	435.326831	-1	[M-H]-	UDYIPZFWVJJQJF-NCELDCMTSA-N	C30H44O2	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC1=CC(=O)C2=CC=CC=C2C1=O)/C	Vitamin K compounds	214.4217811
2-Phytyl-1,4-naphthoquinone|C13309	457.308831	-1	[M+Na-2H]-	UDYIPZFWVJJQJF-NCELDCMTSA-N	C30H44O2	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC1=CC(=O)C2=CC=CC=C2C1=O)/C	Vitamin K compounds	217.1702922
2-Phytyl-1,4-naphthoquinone|C13309	481.332331	-1	[M+HCOO]-	UDYIPZFWVJJQJF-NCELDCMTSA-N	C30H44O2	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC1=CC(=O)C2=CC=CC=C2C1=O)/C	Vitamin K compounds	220.3521464
Faropenem sodium|C13310	306.0417379	-1	[M-H]-	ICSAXRANXQSPQP-VUKDEKJYSA-M	C12H14NNaO5S	C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)[O-])O.[Na+]	NA	162.7043966
Faropenem sodium|C13310	328.0237379	-1	[M+Na-2H]-	ICSAXRANXQSPQP-VUKDEKJYSA-M	C12H14NNaO5S	C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)[O-])O.[Na+]	NA	162.5320528
Faropenem sodium|C13310	352.0472379	-1	[M+HCOO]-	ICSAXRANXQSPQP-VUKDEKJYSA-M	C12H14NNaO5S	C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)[O-])O.[Na+]	NA	162.4604803
Fasoracetam|C13311	195.1138779	-1	[M-H]-	GOWRRBABHQUJMX-MRVPVSSYSA-N	C10H16N2O2	C1CCN(CC1)C(=O)[C@H]2CCC(=O)N2	Alpha amino acid amides	146.4749523
Fasoracetam|C13311	217.0958779	-1	[M+Na-2H]-	GOWRRBABHQUJMX-MRVPVSSYSA-N	C10H16N2O2	C1CCN(CC1)C(=O)[C@H]2CCC(=O)N2	Alpha amino acid amides	146.8244759
Fasoracetam|C13311	241.1193779	-1	[M+HCOO]-	GOWRRBABHQUJMX-MRVPVSSYSA-N	C10H16N2O2	C1CCN(CC1)C(=O)[C@H]2CCC(=O)N2	Alpha amino acid amides	147.2962877
Kad 1229|C13326	667.3065286	-1	[M-H]-	PMRVFZXOCRHXFE-FMEJWYFOSA-L	C38H48CaN2O6	C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].[Ca+2]	NA	221.6396027
Kad 1229|C13326	689.2885286	-1	[M+Na-2H]-	PMRVFZXOCRHXFE-FMEJWYFOSA-L	C38H48CaN2O6	C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].[Ca+2]	NA	224.5786919
Kad 1229|C13326	713.3120286	-1	[M+HCOO]-	PMRVFZXOCRHXFE-FMEJWYFOSA-L	C38H48CaN2O6	C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].[Ca+2]	NA	227.9270148
Pitavastatin|C13334	419.1538116	-1	[M-H]-	VGYFMXBACGZSIL-MCBHFWOFSA-M	C25H23FNO4	C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F	Phenylquinolines	201.0594612
Pitavastatin|C13334	441.1358116	-1	[M+Na-2H]-	VGYFMXBACGZSIL-MCBHFWOFSA-M	C25H23FNO4	C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F	Phenylquinolines	201.3497432
Pitavastatin|C13334	465.1593116	-1	[M+HCOO]-	VGYFMXBACGZSIL-MCBHFWOFSA-M	C25H23FNO4	C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F	Phenylquinolines	201.8287027
p-Hydroxypropiophenone|C13342	149.0607796	-1	[M-H]-	RARSHUDCJQSEFJ-UHFFFAOYSA-N	C9H10O2	CCC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	131.9703396
p-Hydroxypropiophenone|C13342	171.0427796	-1	[M+Na-2H]-	RARSHUDCJQSEFJ-UHFFFAOYSA-N	C9H10O2	CCC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	133.286049
p-Hydroxypropiophenone|C13342	195.0662796	-1	[M+HCOO]-	RARSHUDCJQSEFJ-UHFFFAOYSA-N	C9H10O2	CCC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	134.7986996
Aniracetam|C13355	218.0822434	-1	[M-H]-	ZXNRTKGTQJPIJK-UHFFFAOYSA-N	C12H13NO3	COC1=CC=C(C=C1)C(=O)N2CCCC2=O	Benzoic acids and derivatives	151.9644974
Aniracetam|C13355	240.0642434	-1	[M+Na-2H]-	ZXNRTKGTQJPIJK-UHFFFAOYSA-N	C12H13NO3	COC1=CC=C(C=C1)C(=O)N2CCCC2=O	Benzoic acids and derivatives	152.1182792
Aniracetam|C13355	264.0877434	-1	[M+HCOO]-	ZXNRTKGTQJPIJK-UHFFFAOYSA-N	C12H13NO3	COC1=CC=C(C=C1)C(=O)N2CCCC2=O	Benzoic acids and derivatives	152.3825849
Hydrocortisone butyrate propionate|C13358	487.2701039	-1	[M-H]-	FOGXJPFPZOHSQS-AYVLZSQQSA-N	C28H40O7	CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)CC	Gluco/mineralocorticoids, progestogins and derivatives	210.6507988
Hydrocortisone butyrate propionate|C13358	509.2521039	-1	[M+Na-2H]-	FOGXJPFPZOHSQS-AYVLZSQQSA-N	C28H40O7	CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)CC	Gluco/mineralocorticoids, progestogins and derivatives	212.5946233
Hydrocortisone butyrate propionate|C13358	533.2756039	-1	[M+HCOO]-	FOGXJPFPZOHSQS-AYVLZSQQSA-N	C28H40O7	CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)CC	Gluco/mineralocorticoids, progestogins and derivatives	214.8787984
Ethyl icosapentate|C13364	329.2485806	-1	[M-H]-	SSQPWTVBQMWLSZ-XAJGXLQPSA-N	C22H34O2	CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC	Fatty acid esters	187.5829513
Ethyl icosapentate|C13364	351.2305806	-1	[M+Na-2H]-	SSQPWTVBQMWLSZ-XAJGXLQPSA-N	C22H34O2	CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC	Fatty acid esters	189.4792244
Ethyl icosapentate|C13364	375.2540806	-1	[M+HCOO]-	SSQPWTVBQMWLSZ-XAJGXLQPSA-N	C22H34O2	CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC	Fatty acid esters	191.7227865
Xenon|C13373	130.8968535	-1	[M-H]-	FHNFHKCVQCLJFQ-UHFFFAOYSA-N	Xe	[Xe]	Homogeneous noble gases	179.1756406
Xenon|C13373	152.8788535	-1	[M+Na-2H]-	FHNFHKCVQCLJFQ-UHFFFAOYSA-N	Xe	[Xe]	Homogeneous noble gases	190.9296015
Xenon|C13373	176.9023535	-1	[M+HCOO]-	FHNFHKCVQCLJFQ-UHFFFAOYSA-N	Xe	[Xe]	Homogeneous noble gases	203.7367433
Cefpiramide sodium|C13376	633.0955815	-1	[M-H]-	RIWWMGQFMUUYIY-ALLHVENQSA-M	C25H23N8NaO7S2	CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	NA	214.6014332
Cefpiramide sodium|C13376	655.0775815	-1	[M+Na-2H]-	RIWWMGQFMUUYIY-ALLHVENQSA-M	C25H23N8NaO7S2	CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	NA	216.32941
Cefpiramide sodium|C13376	679.1010815	-1	[M+HCOO]-	RIWWMGQFMUUYIY-ALLHVENQSA-M	C25H23N8NaO7S2	CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	NA	218.355937
Mercuric chloride|C13377	270.9010484	-1	[M-H]-	LWJROJCJINYWOX-UHFFFAOYSA-L	Cl2Hg	[Cl-].[Cl-].[Hg+2]	Transition metal chlorides	254.2992443
Mercuric chloride|C13377	292.8830484	-1	[M+Na-2H]-	LWJROJCJINYWOX-UHFFFAOYSA-L	Cl2Hg	[Cl-].[Cl-].[Hg+2]	Transition metal chlorides	265.7673244
Mercuric chloride|C13377	316.9065484	-1	[M+HCOO]-	LWJROJCJINYWOX-UHFFFAOYSA-L	Cl2Hg	[Cl-].[Cl-].[Hg+2]	Transition metal chlorides	278.2248805
alpha,beta-Dihydroxyethyl-TPP|C13378	484.0587978	-1	[M-H]-	IVZLQSNMVFZOLQ-UHFFFAOYSA-O	C14H23N4O9P2S	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CO)O)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	195.0429379
alpha,beta-Dihydroxyethyl-TPP|C13378	506.0407978	-1	[M+Na-2H]-	IVZLQSNMVFZOLQ-UHFFFAOYSA-O	C14H23N4O9P2S	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CO)O)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	195.7999218
alpha,beta-Dihydroxyethyl-TPP|C13378	530.0642978	-1	[M+HCOO]-	IVZLQSNMVFZOLQ-UHFFFAOYSA-O	C14H23N4O9P2S	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CO)O)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	196.769909
Iodoform|C13383	392.713944	-1	[M-H]-	OKJPEAGHQZHRQV-UHFFFAOYSA-N	CHI3	C(I)(I)I	Trihalomethanes	263.2931433
Iodoform|C13383	414.695944	-1	[M+Na-2H]-	OKJPEAGHQZHRQV-UHFFFAOYSA-N	CHI3	C(I)(I)I	Trihalomethanes	270.1650575
Iodoform|C13383	438.719444	-1	[M+HCOO]-	OKJPEAGHQZHRQV-UHFFFAOYSA-N	CHI3	C(I)(I)I	Trihalomethanes	277.653647
Aluminum hydroxide|C13391	76.98245761	-1	[M-H]-	WNROFYMDJYEPJX-UHFFFAOYSA-K	AlH3O3	[OH-].[OH-].[OH-].[Al+3]	NA	336.5703125
Aluminum hydroxide|C13391	98.96445761	-1	[M+Na-2H]-	WNROFYMDJYEPJX-UHFFFAOYSA-K	AlH3O3	[OH-].[OH-].[OH-].[Al+3]	NA	348.8039256
Aluminum hydroxide|C13391	122.9879576	-1	[M+HCOO]-	WNROFYMDJYEPJX-UHFFFAOYSA-K	AlH3O3	[OH-].[OH-].[OH-].[Al+3]	NA	362.1169252
Azulene|C13392	127.0553003	-1	[M-H]-	CUFNKYGDVFVPHO-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=C2C=C1	Azulenes	122.3200784
Azulene|C13392	149.0373003	-1	[M+Na-2H]-	CUFNKYGDVFVPHO-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=C2C=C1	Azulenes	123.3186829
Azulene|C13392	173.0608003	-1	[M+HCOO]-	CUFNKYGDVFVPHO-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=C2C=C1	Azulenes	124.4748733
Bufferin|C13400	398.0159657	-1	[M-H]-	BRJPWEPTDCKYHE-UHFFFAOYSA-I	C12H14AlMgNO11	CC(=O)OC1=CC=CC=C1C(=O)O.C(C(=O)[O-])N.C(=O)([O-])[O-].[OH-].[OH-].[Mg+2].[Al+3]	NA	161.9639205
Bufferin|C13400	419.9979657	-1	[M+Na-2H]-	BRJPWEPTDCKYHE-UHFFFAOYSA-I	C12H14AlMgNO11	CC(=O)OC1=CC=CC=C1C(=O)O.C(C(=O)[O-])N.C(=O)([O-])[O-].[OH-].[OH-].[Mg+2].[Al+3]	NA	162.6291327
Bufferin|C13400	444.0214657	-1	[M+HCOO]-	BRJPWEPTDCKYHE-UHFFFAOYSA-I	C12H14AlMgNO11	CC(=O)OC1=CC=CC=C1C(=O)O.C(C(=O)[O-])N.C(=O)([O-])[O-].[OH-].[OH-].[Mg+2].[Al+3]	NA	163.469351
Sodium caffeine benzoate|C13403	337.0917994	-1	[M-H]-	JWBPVFVNISJVEM-UHFFFAOYSA-M	C15H15N4NaO4	CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-].[Na+]	NA	170.4883155
Sodium caffeine benzoate|C13403	359.0737994	-1	[M+Na-2H]-	JWBPVFVNISJVEM-UHFFFAOYSA-M	C15H15N4NaO4	CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-].[Na+]	NA	170.3750031
Sodium caffeine benzoate|C13403	383.0972994	-1	[M+HCOO]-	JWBPVFVNISJVEM-UHFFFAOYSA-M	C15H15N4NaO4	CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-].[Na+]	NA	170.3688986
Titanium dioxide|C13409	78.93047554	-1	[M-H]-	GWEVSGVZZGPLCZ-UHFFFAOYSA-N	O2Ti	O=[Ti]=O	NA	180.561928
Titanium dioxide|C13409	100.9124755	-1	[M+Na-2H]-	GWEVSGVZZGPLCZ-UHFFFAOYSA-N	O2Ti	O=[Ti]=O	NA	188.9311897
Titanium dioxide|C13409	124.9359755	-1	[M+HCOO]-	GWEVSGVZZGPLCZ-UHFFFAOYSA-N	O2Ti	O=[Ti]=O	NA	198.0697246
Transfluthrin|C13410	369.007748	-1	[M-H]-	DDVNRFNDOPPVQJ-HQJQHLMTSA-N	C15H12Cl2F4O2	CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C	Benzyloxycarbonyls	170.4387714
Transfluthrin|C13410	390.989748	-1	[M+Na-2H]-	DDVNRFNDOPPVQJ-HQJQHLMTSA-N	C15H12Cl2F4O2	CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C	Benzyloxycarbonyls	169.862895
Transfluthrin|C13410	415.013248	-1	[M+HCOO]-	DDVNRFNDOPPVQJ-HQJQHLMTSA-N	C15H12Cl2F4O2	CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C	Benzyloxycarbonyls	169.3602051
Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate|C13414	299.0723098	-1	[M-H]-	KXGWXVVNYQOMQZ-UHFFFAOYSA-M	C15H17NaO3S	CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.[Na+]	NA	164.7708902
Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate|C13414	321.0543098	-1	[M+Na-2H]-	KXGWXVVNYQOMQZ-UHFFFAOYSA-M	C15H17NaO3S	CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.[Na+]	NA	164.9845576
Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate|C13414	345.0778098	-1	[M+HCOO]-	KXGWXVVNYQOMQZ-UHFFFAOYSA-M	C15H17NaO3S	CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.[Na+]	NA	165.3392309
Sodium equilin sulfate|C13416	369.0777891	-1	[M-H]-	QTTMOCOWZLSYSV-QWAPEVOJSA-M	C18H19NaO5S	C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])[C@@H]1CCC2=O.[Na+]	NA	180.5516231
Sodium equilin sulfate|C13416	391.0597891	-1	[M+Na-2H]-	QTTMOCOWZLSYSV-QWAPEVOJSA-M	C18H19NaO5S	C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])[C@@H]1CCC2=O.[Na+]	NA	180.4579949
Sodium equilin sulfate|C13416	415.0832891	-1	[M+HCOO]-	QTTMOCOWZLSYSV-QWAPEVOJSA-M	C18H19NaO5S	C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])[C@@H]1CCC2=O.[Na+]	NA	180.497405
Hydrocortisone caproate|C13422	459.2751893	-1	[M-H]-	XZSVYVIYKBHVMV-FOMYWIRZSA-N	C27H40O6	CCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	205.815555
Hydrocortisone caproate|C13422	481.2571893	-1	[M+Na-2H]-	XZSVYVIYKBHVMV-FOMYWIRZSA-N	C27H40O6	CCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	207.62451
Hydrocortisone caproate|C13422	505.2806893	-1	[M+HCOO]-	XZSVYVIYKBHVMV-FOMYWIRZSA-N	C27H40O6	CCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	209.7641363
3-Hexaprenyl-4-hydroxybenzoate|C13425	545.399996	-1	[M-H]-	LKMQQQABIGIHGL-LAAQXVIISA-N	C37H54O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)C	Polyprenylphenols	222.2772467
3-Hexaprenyl-4-hydroxybenzoate|C13425	567.381996	-1	[M+Na-2H]-	LKMQQQABIGIHGL-LAAQXVIISA-N	C37H54O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)C	Polyprenylphenols	225.4150099
3-Hexaprenyl-4-hydroxybenzoate|C13425	591.405496	-1	[M+HCOO]-	LKMQQQABIGIHGL-LAAQXVIISA-N	C37H54O3	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)C	Polyprenylphenols	229.0149353
I-123 BMIPP|C13426	457.1608786	-1	[M-H]-	NPCIWINHUDIWAV-NSYCNWAXSA-N	C22H35IO2	CC(CCCCCCCCCCCCC1=CC=C(C=C1)[123I])CC(=O)O	Long-chain fatty acids	211.2647071
I-123 BMIPP|C13426	479.1428786	-1	[M+Na-2H]-	NPCIWINHUDIWAV-NSYCNWAXSA-N	C22H35IO2	CC(CCCCCCCCCCCCC1=CC=C(C=C1)[123I])CC(=O)O	Long-chain fatty acids	214.080877
I-123 BMIPP|C13426	503.1663786	-1	[M+HCOO]-	NPCIWINHUDIWAV-NSYCNWAXSA-N	C22H35IO2	CC(CCCCCCCCCCCCC1=CC=C(C=C1)[123I])CC(=O)O	Long-chain fatty acids	217.3208164
Pyrithione zinc|C13427	314.9245618	-1	[M-H]-	PICXIOQBANWBIZ-UHFFFAOYSA-N	C10H8N2O2S2Zn	C1=CC(=S)N(C=C1)[O-].C1=CC(=S)N(C=C1)[O-].[Zn+2]	NA	134.226651
Pyrithione zinc|C13427	336.9065618	-1	[M+Na-2H]-	PICXIOQBANWBIZ-UHFFFAOYSA-N	C10H8N2O2S2Zn	C1=CC(=S)N(C=C1)[O-].C1=CC(=S)N(C=C1)[O-].[Zn+2]	NA	134.4379685
Pyrithione zinc|C13427	360.9300618	-1	[M+HCOO]-	PICXIOQBANWBIZ-UHFFFAOYSA-N	C10H8N2O2S2Zn	C1=CC(=S)N(C=C1)[O-].C1=CC(=S)N(C=C1)[O-].[Zn+2]	NA	134.7581859
Cefaloglycin|C13440	404.0921565	-1	[M-H]-	FUBBGQLTSCSAON-PBFPGSCMSA-N	C18H19N3O6S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O	Cephalosporin 3'-esters	187.5764721
Cefaloglycin|C13440	426.0741565	-1	[M+Na-2H]-	FUBBGQLTSCSAON-PBFPGSCMSA-N	C18H19N3O6S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O	Cephalosporin 3'-esters	187.779202
Cefaloglycin|C13440	450.0976565	-1	[M+HCOO]-	FUBBGQLTSCSAON-PBFPGSCMSA-N	C18H19N3O6S	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O	Cephalosporin 3'-esters	188.1425692
Dimethylaminoethyl reserpilinate dihydrochloride|C13441	540.2037269	-1	[M-H]-	RDKIYVYHCBJDMF-DGCKWTARSA-N	C26H37Cl2N3O5	C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OCCN(C)C)NC5=CC(=C(C=C45)OC)OC.Cl.Cl	Yohimbine alkaloids	229.7043633
Dimethylaminoethyl reserpilinate dihydrochloride|C13441	562.1857269	-1	[M+Na-2H]-	RDKIYVYHCBJDMF-DGCKWTARSA-N	C26H37Cl2N3O5	C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OCCN(C)C)NC5=CC(=C(C=C45)OC)OC.Cl.Cl	Yohimbine alkaloids	232.3229874
Dimethylaminoethyl reserpilinate dihydrochloride|C13441	586.2092269	-1	[M+HCOO]-	RDKIYVYHCBJDMF-DGCKWTARSA-N	C26H37Cl2N3O5	C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OCCN(C)C)NC5=CC(=C(C=C45)OC)OC.Cl.Cl	Yohimbine alkaloids	235.3386565
Estradiol benzoate|C13444	375.196545	-1	[M-H]-	UYIFTLBWAOGQBI-BZDYCCQFSA-N	C25H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	Estrane steroids	195.1528108
Estradiol benzoate|C13444	397.178545	-1	[M+Na-2H]-	UYIFTLBWAOGQBI-BZDYCCQFSA-N	C25H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	Estrane steroids	195.178025
Estradiol benzoate|C13444	421.202045	-1	[M+HCOO]-	UYIFTLBWAOGQBI-BZDYCCQFSA-N	C25H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	Estrane steroids	195.3599295
Trichomycin A|C13450	1095.564615	-1	[M-H]-	IDWJWYPAJJDASX-GHGKSYLMSA-N	C58H84N2O18	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CCCC(CC(CC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)O)N)O	Aminoglycosides	308.8118725
Trichomycin A|C13450	1117.546615	-1	[M+Na-2H]-	IDWJWYPAJJDASX-GHGKSYLMSA-N	C58H84N2O18	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CCCC(CC(CC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)O)N)O	Aminoglycosides	315.6657245
Trichomycin A|C13450	1141.570115	-1	[M+HCOO]-	IDWJWYPAJJDASX-GHGKSYLMSA-N	C58H84N2O18	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CCCC(CC(CC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)O)N)O	Aminoglycosides	323.0804583
Trichomycin B|C13451	1095.564615	-1	[M-H]-	LWTOHQGGAJCWFV-PLHGDVIKSA-N	C58H84N2O18	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)O)N)O	Aminoglycosides	308.8118725
Trichomycin B|C13451	1117.546615	-1	[M+Na-2H]-	LWTOHQGGAJCWFV-PLHGDVIKSA-N	C58H84N2O18	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)O)N)O	Aminoglycosides	315.6657245
Trichomycin B|C13451	1141.570115	-1	[M+HCOO]-	LWTOHQGGAJCWFV-PLHGDVIKSA-N	C58H84N2O18	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)O)N)O	Aminoglycosides	323.0804583
Xanthoxin|C13453	249.1495947	-1	[M-H]-	ZTALKMXOHWQNIA-TVBSHJCBSA-N	C15H22O3	C/C(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C	Sesquiterpenoids	165.9206237
Xanthoxin|C13453	271.1315947	-1	[M+Na-2H]-	ZTALKMXOHWQNIA-TVBSHJCBSA-N	C15H22O3	C/C(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C	Sesquiterpenoids	166.3197356
Xanthoxin|C13453	295.1550947	-1	[M+HCOO]-	ZTALKMXOHWQNIA-TVBSHJCBSA-N	C15H22O3	C/C(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C	Sesquiterpenoids	166.8772847
Xanthoxic acid|C13454	265.1445094	-1	[M-H]-	XTFOFYSQUZTRGJ-SAZLWWCESA-N	C15H22O4	C/C(=C/C(=O)O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C	Abscisic acids and derivatives	168.494389
Xanthoxic acid|C13454	287.1265094	-1	[M+Na-2H]-	XTFOFYSQUZTRGJ-SAZLWWCESA-N	C15H22O4	C/C(=C/C(=O)O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C	Abscisic acids and derivatives	168.8453325
Xanthoxic acid|C13454	311.1500094	-1	[M+HCOO]-	XTFOFYSQUZTRGJ-SAZLWWCESA-N	C15H22O4	C/C(=C/C(=O)O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C	Abscisic acids and derivatives	169.3532743
Abscisic aldehyde|C13455	247.1339447	-1	[M-H]-	RIKWDZWVHUIUAM-KICRZJJPSA-N	C15H20O3	CC1=CC(=O)CC([C@]1(/C=C/C(=C\C=O)/C)O)(C)C	Sesquiterpenoids	163.1547022
Abscisic aldehyde|C13455	269.1159447	-1	[M+Na-2H]-	RIKWDZWVHUIUAM-KICRZJJPSA-N	C15H20O3	CC1=CC(=O)CC([C@]1(/C=C/C(=C\C=O)/C)O)(C)C	Sesquiterpenoids	163.6827617
Abscisic aldehyde|C13455	293.1394447	-1	[M+HCOO]-	RIKWDZWVHUIUAM-KICRZJJPSA-N	C15H20O3	CC1=CC(=O)CC([C@]1(/C=C/C(=C\C=O)/C)O)(C)C	Sesquiterpenoids	164.3783685
Abscisic alcohol|C13456	249.1495947	-1	[M-H]-	GRJFTUSJGMRSSJ-KICRZJJPSA-N	C15H22O3	CC1=CC(=O)CC([C@]1(/C=C/C(=C\CO)/C)O)(C)C	Sesquiterpenoids	164.3116724
Abscisic alcohol|C13456	271.1315947	-1	[M+Na-2H]-	GRJFTUSJGMRSSJ-KICRZJJPSA-N	C15H22O3	CC1=CC(=O)CC([C@]1(/C=C/C(=C\CO)/C)O)(C)C	Sesquiterpenoids	164.9471367
Abscisic alcohol|C13456	295.1550947	-1	[M+HCOO]-	GRJFTUSJGMRSSJ-KICRZJJPSA-N	C15H22O3	CC1=CC(=O)CC([C@]1(/C=C/C(=C\CO)/C)O)(C)C	Sesquiterpenoids	165.7616068
Luliconazole|C13478	351.9541947	-1	[M-H]-	YTAOBBFIOAEMLL-REQDGWNSSA-N	C14H9Cl2N3S2	C1[C@H](S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	166.7428595
Luliconazole|C13478	373.9361947	-1	[M+Na-2H]-	YTAOBBFIOAEMLL-REQDGWNSSA-N	C14H9Cl2N3S2	C1[C@H](S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	166.0992387
Luliconazole|C13478	397.9596947	-1	[M+HCOO]-	YTAOBBFIOAEMLL-REQDGWNSSA-N	C14H9Cl2N3S2	C1[C@H](S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	165.5213632
Tenofovir disoproxil|C13480	518.165729	-1	[M-H]-	JFVZFKDSXNQEJW-CQSZACIVSA-N	C19H30N5O10P	C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C	6-aminopurines	208.4419097
Tenofovir disoproxil|C13480	540.147729	-1	[M+Na-2H]-	JFVZFKDSXNQEJW-CQSZACIVSA-N	C19H30N5O10P	C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C	6-aminopurines	209.9736308
Tenofovir disoproxil|C13480	564.171229	-1	[M+HCOO]-	JFVZFKDSXNQEJW-CQSZACIVSA-N	C19H30N5O10P	C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C	6-aminopurines	211.7859622
Phosphodimethylethanolamine|C13482	168.0430946	-1	[M-H]-	BLHVJAAEHMLMOI-UHFFFAOYSA-N	C4H12NO4P	CN(C)CCOP(=O)(O)O	Phosphoethanolamines	134.3176849
Phosphodimethylethanolamine|C13482	190.0250946	-1	[M+Na-2H]-	BLHVJAAEHMLMOI-UHFFFAOYSA-N	C4H12NO4P	CN(C)CCOP(=O)(O)O	Phosphoethanolamines	136.8743518
Phosphodimethylethanolamine|C13482	214.0485946	-1	[M+HCOO]-	BLHVJAAEHMLMOI-UHFFFAOYSA-N	C4H12NO4P	CN(C)CCOP(=O)(O)O	Phosphoethanolamines	139.7260282
Metofluthrin|C13487	359.1275575	-1	[M-H]-	KVIZNNVXXNFLMU-AATRIKPKSA-N	C18H20F4O3	C/C=C/C1C(C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F	Benzyloxycarbonyls	184.4949955
Metofluthrin|C13487	381.1095575	-1	[M+Na-2H]-	KVIZNNVXXNFLMU-AATRIKPKSA-N	C18H20F4O3	C/C=C/C1C(C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F	Benzyloxycarbonyls	184.3748797
Metofluthrin|C13487	405.1330575	-1	[M+HCOO]-	KVIZNNVXXNFLMU-AATRIKPKSA-N	C18H20F4O3	C/C=C/C1C(C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F	Benzyloxycarbonyls	184.3799847
Polidocanol|C13493	581.4269987	-1	[M-H]-	ONJQDTZCDSESIW-UHFFFAOYSA-N	C30H62O10	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	Polyethylene glycols	244.7087248
Polidocanol|C13493	603.4089987	-1	[M+Na-2H]-	ONJQDTZCDSESIW-UHFFFAOYSA-N	C30H62O10	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	Polyethylene glycols	249.3353354
Polidocanol|C13493	627.4324987	-1	[M+HCOO]-	ONJQDTZCDSESIW-UHFFFAOYSA-N	C30H62O10	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	Polyethylene glycols	254.5241156
Mosapride citrate hydrate|C13494	648.1976798	-1	[M-H]-	KVKIQHMTGSGTFO-UHFFFAOYSA-N	C27H37ClFN3O12	CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.O	Aminophenyl ethers	237.1765926
Mosapride citrate hydrate|C13494	670.1796798	-1	[M+Na-2H]-	KVKIQHMTGSGTFO-UHFFFAOYSA-N	C27H37ClFN3O12	CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.O	Aminophenyl ethers	240.0306677
Mosapride citrate hydrate|C13494	694.2031798	-1	[M+HCOO]-	KVKIQHMTGSGTFO-UHFFFAOYSA-N	C27H37ClFN3O12	CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.O	Aminophenyl ethers	243.2790546
Nitro blue tetrazolium|C13503	815.1653843	-1	[M-H]-	FSVCQIDHPKZJSO-UHFFFAOYSA-L	C40H30Cl2N10O6	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]	Biphenyls and derivatives	251.4266699
Nitro blue tetrazolium|C13503	837.1473843	-1	[M+Na-2H]-	FSVCQIDHPKZJSO-UHFFFAOYSA-L	C40H30Cl2N10O6	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]	Biphenyls and derivatives	255.041971
Nitro blue tetrazolium|C13503	861.1708843	-1	[M+HCOO]-	FSVCQIDHPKZJSO-UHFFFAOYSA-L	C40H30Cl2N10O6	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]	Biphenyls and derivatives	259.0816007
Cefsulodin sodium|C13505	553.0469	-1	[M-H]-	REACMANCWHKJSM-DWBVFMGKSA-M	C22H19N4NaO8S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	NA	200.1185337
Cefsulodin sodium|C13505	575.0289	-1	[M+Na-2H]-	REACMANCWHKJSM-DWBVFMGKSA-M	C22H19N4NaO8S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	NA	201.0168032
Cefsulodin sodium|C13505	599.0524	-1	[M+HCOO]-	REACMANCWHKJSM-DWBVFMGKSA-M	C22H19N4NaO8S2	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	NA	202.1456489
Ferric gluconate|C13511	640.0790708	-1	[M-H]-	CZNVSLGYWMSMKE-OPDGVEILSA-K	C18H33FeO21	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Fe+3]	NA	220.0860965
Ferric gluconate|C13511	662.0610708	-1	[M+Na-2H]-	CZNVSLGYWMSMKE-OPDGVEILSA-K	C18H33FeO21	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Fe+3]	NA	222.1161872
Ferric gluconate|C13511	686.0845708	-1	[M+HCOO]-	CZNVSLGYWMSMKE-OPDGVEILSA-K	C18H33FeO21	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Fe+3]	NA	224.4717644
Rubidium hydroxide|C13515	100.9072294	-1	[M-H]-	CPRMKOQKXYSDML-UHFFFAOYSA-M	HORb	[OH-].[Rb+]	NA	158.7111016
Rubidium hydroxide|C13515	122.8892294	-1	[M+Na-2H]-	CPRMKOQKXYSDML-UHFFFAOYSA-M	HORb	[OH-].[Rb+]	NA	170.4484196
Rubidium hydroxide|C13515	146.9127294	-1	[M+HCOO]-	CPRMKOQKXYSDML-UHFFFAOYSA-M	HORb	[OH-].[Rb+]	NA	183.2438617
Mitobronitol|C13522	304.9029332	-1	[M-H]-	VFKZTMPDYBFSTM-KVTDHHQDSA-N	C6H12Br2O4	C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br	Bromohydrins	158.0875765
Mitobronitol|C13522	326.8849332	-1	[M+Na-2H]-	VFKZTMPDYBFSTM-KVTDHHQDSA-N	C6H12Br2O4	C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br	Bromohydrins	160.2291958
Mitobronitol|C13522	350.9084332	-1	[M+HCOO]-	VFKZTMPDYBFSTM-KVTDHHQDSA-N	C6H12Br2O4	C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br	Bromohydrins	162.6541185
Prochlorperazine mesylate|C13524	564.1068767	-1	[M-H]-	BTOOUKJFDLARFG-UHFFFAOYSA-N	C22H32ClN3O6S3	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.CS(=O)(=O)O.CS(=O)(=O)O	Phenothiazines	212.4198019
Prochlorperazine mesylate|C13524	586.0888767	-1	[M+Na-2H]-	BTOOUKJFDLARFG-UHFFFAOYSA-N	C22H32ClN3O6S3	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.CS(=O)(=O)O.CS(=O)(=O)O	Phenothiazines	213.7776269
Prochlorperazine mesylate|C13524	610.1123767	-1	[M+HCOO]-	BTOOUKJFDLARFG-UHFFFAOYSA-N	C22H32ClN3O6S3	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.CS(=O)(=O)O.CS(=O)(=O)O	Phenothiazines	215.4033275
Hydrocotarnine hydrochloride|C13534	256.0745712	-1	[M-H]-	RIRUUBOQEZYITM-UHFFFAOYSA-N	C12H16ClNO3	CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.Cl	Tetrahydroisoquinolines	158.1173456
Hydrocotarnine hydrochloride|C13534	278.0565712	-1	[M+Na-2H]-	RIRUUBOQEZYITM-UHFFFAOYSA-N	C12H16ClNO3	CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.Cl	Tetrahydroisoquinolines	158.4384883
Hydrocotarnine hydrochloride|C13534	302.0800712	-1	[M+HCOO]-	RIRUUBOQEZYITM-UHFFFAOYSA-N	C12H16ClNO3	CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.Cl	Tetrahydroisoquinolines	158.8937752
Perphenazine maleate|C13540	634.1631286	-1	[M-H]-	HYYMPXVEPSKZOU-SPIKMXEPSA-N	C29H34ClN3O9S	C1N(CCN(C1)CCO)CCCN2C3=C(SC4=CC=CC=C24)C=CC(=C3)Cl.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O	Phenothiazines	226.608956
Perphenazine maleate|C13540	656.1451286	-1	[M+Na-2H]-	HYYMPXVEPSKZOU-SPIKMXEPSA-N	C29H34ClN3O9S	C1N(CCN(C1)CCO)CCCN2C3=C(SC4=CC=CC=C24)C=CC(=C3)Cl.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O	Phenothiazines	228.5219158
Perphenazine maleate|C13540	680.1686286	-1	[M+HCOO]-	HYYMPXVEPSKZOU-SPIKMXEPSA-N	C29H34ClN3O9S	C1N(CCN(C1)CCO)CCCN2C3=C(SC4=CC=CC=C24)C=CC(=C3)Cl.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O	Phenothiazines	230.7496885
Lactitol dihydrate|C13542	379.1456912	-1	[M-H]-	VAOUPFUEMFJHKI-MTURKXFLSA-N	C12H28O13	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O.O.O	Fatty acyl glycosides of mono- and disaccharides	183.3253332
Lactitol dihydrate|C13542	401.1276912	-1	[M+Na-2H]-	VAOUPFUEMFJHKI-MTURKXFLSA-N	C12H28O13	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O.O.O	Fatty acyl glycosides of mono- and disaccharides	183.6670108
Lactitol dihydrate|C13542	425.1511912	-1	[M+HCOO]-	VAOUPFUEMFJHKI-MTURKXFLSA-N	C12H28O13	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O.O.O	Fatty acyl glycosides of mono- and disaccharides	184.1735954
Olprinone hydrochloride|C13546	285.0548387	-1	[M-H]-	PWTBMBAQRAOAFF-UHFFFAOYSA-N	C14H11ClN4O	CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2.Cl	Bipyridines and oligopyridines	163.5472955
Olprinone hydrochloride|C13546	307.0368387	-1	[M+Na-2H]-	PWTBMBAQRAOAFF-UHFFFAOYSA-N	C14H11ClN4O	CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2.Cl	Bipyridines and oligopyridines	163.3324891
Olprinone hydrochloride|C13546	331.0603387	-1	[M+HCOO]-	PWTBMBAQRAOAFF-UHFFFAOYSA-N	C14H11ClN4O	CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2.Cl	Bipyridines and oligopyridines	163.2149544
Norcholestenol iodomethyl (131 I)|C13547	511.2442144	-1	[M-H]-	QJHZPCLORSPENH-DRTKWHMQSA-N	C27H45IO	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C3CC[C@@H](C4)O)C[131I])C	Cholesterols and derivatives	217.7735366
Norcholestenol iodomethyl (131 I)|C13547	533.2262144	-1	[M+Na-2H]-	QJHZPCLORSPENH-DRTKWHMQSA-N	C27H45IO	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C3CC[C@@H](C4)O)C[131I])C	Cholesterols and derivatives	220.4050203
Norcholestenol iodomethyl (131 I)|C13547	557.2497144	-1	[M+HCOO]-	QJHZPCLORSPENH-DRTKWHMQSA-N	C27H45IO	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C3CC[C@@H](C4)O)C[131I])C	Cholesterols and derivatives	223.4404908
Cerebrosterol|C13550	401.3424811	-1	[M-H]-	IOWMKBFJCNLRTC-XWXSNNQWSA-N	C27H46O2	C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Dihydroxy bile acids, alcohols and derivatives	203.3679842
Cerebrosterol|C13550	423.3244811	-1	[M+Na-2H]-	IOWMKBFJCNLRTC-XWXSNNQWSA-N	C27H46O2	C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Dihydroxy bile acids, alcohols and derivatives	205.3043318
Cerebrosterol|C13550	447.3479811	-1	[M+HCOO]-	IOWMKBFJCNLRTC-XWXSNNQWSA-N	C27H46O2	C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Dihydroxy bile acids, alcohols and derivatives	207.5903454
Prednisolone 21-all-cis-farnesylate|C13554	577.3534397	-1	[M-H]-	SBQAKZYUNWNIRL-WNWSKZGLSA-N	C36H50O6	CC(=CCC/C(=C\CC/C(=C\C(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O)/C)/C)C	Gluco/mineralocorticoids, progestogins and derivatives	228.5175551
Prednisolone 21-all-cis-farnesylate|C13554	599.3354397	-1	[M+Na-2H]-	SBQAKZYUNWNIRL-WNWSKZGLSA-N	C36H50O6	CC(=CCC/C(=C\CC/C(=C\C(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O)/C)/C)C	Gluco/mineralocorticoids, progestogins and derivatives	232.0299182
Prednisolone 21-all-cis-farnesylate|C13554	623.3589397	-1	[M+HCOO]-	SBQAKZYUNWNIRL-WNWSKZGLSA-N	C36H50O6	CC(=CCC/C(=C\CC/C(=C\C(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O)/C)/C)C	Gluco/mineralocorticoids, progestogins and derivatives	236.0176047
Monobasic calcium phosphate|C13556	232.8934314	-1	[M-H]-	YYRMJZQKEFZXMX-UHFFFAOYSA-L	CaH4O8P2	OP(=O)(O)[O-].OP(=O)(O)[O-].[Ca+2]	NA	131.3941194
Monobasic calcium phosphate|C13556	254.8754314	-1	[M+Na-2H]-	YYRMJZQKEFZXMX-UHFFFAOYSA-L	CaH4O8P2	OP(=O)(O)[O-].OP(=O)(O)[O-].[Ca+2]	NA	134.4021751
Monobasic calcium phosphate|C13556	278.8989314	-1	[M+HCOO]-	YYRMJZQKEFZXMX-UHFFFAOYSA-L	CaH4O8P2	OP(=O)(O)[O-].OP(=O)(O)[O-].[Ca+2]	NA	137.7257833
Potassium nitrate|C13557	99.9442245	-1	[M-H]-	FGIUAXJPYTZDNR-UHFFFAOYSA-N	KNO3	[N+](=O)([O-])[O-].[K+]	NA	147.2848568
Potassium nitrate|C13557	121.9262245	-1	[M+Na-2H]-	FGIUAXJPYTZDNR-UHFFFAOYSA-N	KNO3	[N+](=O)([O-])[O-].[K+]	NA	154.1363029
Potassium nitrate|C13557	145.9497245	-1	[M+HCOO]-	FGIUAXJPYTZDNR-UHFFFAOYSA-N	KNO3	[N+](=O)([O-])[O-].[K+]	NA	161.6238485
Dibasic sodium phosphate|C13558	140.9334837	-1	[M-H]-	BNIILDVGGAEEIG-UHFFFAOYSA-L	HNa2O4P	OP(=O)([O-])[O-].[Na+].[Na+]	NA	140.4502675
Dibasic sodium phosphate|C13558	162.9154837	-1	[M+Na-2H]-	BNIILDVGGAEEIG-UHFFFAOYSA-L	HNa2O4P	OP(=O)([O-])[O-].[Na+].[Na+]	NA	146.1659185
Dibasic sodium phosphate|C13558	186.9389837	-1	[M+HCOO]-	BNIILDVGGAEEIG-UHFFFAOYSA-L	HNa2O4P	OP(=O)([O-])[O-].[Na+].[Na+]	NA	152.4195725
Chromomycin A3|C13569	1181.502133	-1	[M-H]-	ZYVSOIYQKUDENJ-WKSBCEQHSA-N	C57H82O26	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@H]([C@@H](O8)C)OC(=O)C)(C)O)O	Oligosaccharides	283.8464665
Chromomycin A3|C13569	1203.484133	-1	[M+Na-2H]-	ZYVSOIYQKUDENJ-WKSBCEQHSA-N	C57H82O26	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@H]([C@@H](O8)C)OC(=O)C)(C)O)O	Oligosaccharides	289.6457893
Chromomycin A3|C13569	1227.507633	-1	[M+HCOO]-	ZYVSOIYQKUDENJ-WKSBCEQHSA-N	C57H82O26	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@H]([C@@H](O8)C)OC(=O)C)(C)O)O	Oligosaccharides	295.8919464
Metipranolol hydrochloride|C13591	344.1633863	-1	[M-H]-	BLWNYSZZZWQCKO-UHFFFAOYSA-N	C17H28ClNO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O.Cl	Phenol esters	185.5418938
Metipranolol hydrochloride|C13591	366.1453863	-1	[M+Na-2H]-	BLWNYSZZZWQCKO-UHFFFAOYSA-N	C17H28ClNO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O.Cl	Phenol esters	186.7740159
Metipranolol hydrochloride|C13591	390.1688863	-1	[M+HCOO]-	BLWNYSZZZWQCKO-UHFFFAOYSA-N	C17H28ClNO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O.Cl	Phenol esters	188.2530301
Arsenous oxide|C13619	196.8206369	-1	[M-H]-	QTLQKAJBUDWPIB-UHFFFAOYSA-N	As2O3	[O-2].[O-2].[O-2].[As+3].[As+3]	NA	402.1326487
Arsenous oxide|C13619	218.8026369	-1	[M+Na-2H]-	QTLQKAJBUDWPIB-UHFFFAOYSA-N	As2O3	[O-2].[O-2].[O-2].[As+3].[As+3]	NA	414.0039864
Arsenous oxide|C13619	242.8261369	-1	[M+HCOO]-	QTLQKAJBUDWPIB-UHFFFAOYSA-N	As2O3	[O-2].[O-2].[O-2].[As+3].[As+3]	NA	426.886327
Tetrabromobisphenol A|C13620	538.7497781	-1	[M-H]-	VEORPZCZECFIRK-UHFFFAOYSA-N	C15H12Br4O2	CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br	Bisphenols	157.7036927
Tetrabromobisphenol A|C13620	560.7317781	-1	[M+Na-2H]-	VEORPZCZECFIRK-UHFFFAOYSA-N	C15H12Br4O2	CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br	Bisphenols	158.1078764
Tetrabromobisphenol A|C13620	584.7552781	-1	[M+HCOO]-	VEORPZCZECFIRK-UHFFFAOYSA-N	C15H12Br4O2	CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br	Bisphenols	158.6961027
Tribromobisphenol A|C13621	460.8392661	-1	[M-H]-	WYBOEVJIVYIEJL-UHFFFAOYSA-N	C15H13Br3O2	CC(C)(C1=CC(=C(C=C1)O)Br)C2=CC(=C(C(=C2)Br)O)Br	Bisphenols	161.7536886
Tribromobisphenol A|C13621	482.8212661	-1	[M+Na-2H]-	WYBOEVJIVYIEJL-UHFFFAOYSA-N	C15H13Br3O2	CC(C)(C1=CC(=C(C=C1)O)Br)C2=CC(=C(C(=C2)Br)O)Br	Bisphenols	161.9770111
Tribromobisphenol A|C13621	506.8447661	-1	[M+HCOO]-	WYBOEVJIVYIEJL-UHFFFAOYSA-N	C15H13Br3O2	CC(C)(C1=CC(=C(C=C1)O)Br)C2=CC(=C(C(=C2)Br)O)Br	Bisphenols	162.3604106
Dibromobisphenol A|C13622	382.928754	-1	[M-H]-	CKNCVRMXCLUOJI-UHFFFAOYSA-N	C15H14Br2O2	CC(C)(C1=CC(=C(C=C1)O)Br)C2=CC(=C(C=C2)O)Br	Bisphenols	162.3042933
Dibromobisphenol A|C13622	404.910754	-1	[M+Na-2H]-	CKNCVRMXCLUOJI-UHFFFAOYSA-N	C15H14Br2O2	CC(C)(C1=CC(=C(C=C1)O)Br)C2=CC(=C(C=C2)O)Br	Bisphenols	162.3658375
Dibromobisphenol A|C13622	428.934254	-1	[M+HCOO]-	CKNCVRMXCLUOJI-UHFFFAOYSA-N	C15H14Br2O2	CC(C)(C1=CC(=C(C=C1)O)Br)C2=CC(=C(C=C2)O)Br	Bisphenols	162.5644258
Monobromobisphenol A|C13623	305.0182419	-1	[M-H]-	VENULINRALIKKV-UHFFFAOYSA-N	C15H15BrO2	CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)Br	Bisphenols	160.141129
Monobromobisphenol A|C13623	327.0002419	-1	[M+Na-2H]-	VENULINRALIKKV-UHFFFAOYSA-N	C15H15BrO2	CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)Br	Bisphenols	160.0549096
Monobromobisphenol A|C13623	351.0237419	-1	[M+HCOO]-	VENULINRALIKKV-UHFFFAOYSA-N	C15H15BrO2	CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)Br	Bisphenols	160.0830396
Bisphenol A|C13624	227.1077299	-1	[M-H]-	IISBACLAFKSPIT-UHFFFAOYSA-N	C15H16O2	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	156.0883291
Bisphenol A|C13624	249.0897299	-1	[M+Na-2H]-	IISBACLAFKSPIT-UHFFFAOYSA-N	C15H16O2	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	155.868975
Bisphenol A|C13624	273.1132299	-1	[M+HCOO]-	IISBACLAFKSPIT-UHFFFAOYSA-N	C15H16O2	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	155.7415645
4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene|C13625	267.13903	-1	[M-H]-	MZLYLGGRVAFGBY-UHFFFAOYSA-N	C18H20O2	CC(C)(CC(=C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Cinnamylphenols	167.8542597
4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene|C13625	289.12103	-1	[M+Na-2H]-	MZLYLGGRVAFGBY-UHFFFAOYSA-N	C18H20O2	CC(C)(CC(=C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Cinnamylphenols	167.4458539
4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene|C13625	313.14453	-1	[M+HCOO]-	MZLYLGGRVAFGBY-UHFFFAOYSA-N	C18H20O2	CC(C)(CC(=C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Cinnamylphenols	167.1316917
5-Hydroxybisphenol A|C13626	243.1026445	-1	[M-H]-	YGFAMQHMUSBLBC-UHFFFAOYSA-N	C15H16O3	CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)O	Bisphenols	159.2824522
5-Hydroxybisphenol A|C13626	265.0846445	-1	[M+Na-2H]-	YGFAMQHMUSBLBC-UHFFFAOYSA-N	C15H16O3	CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)O	Bisphenols	159.0418353
5-Hydroxybisphenol A|C13626	289.1081445	-1	[M+HCOO]-	YGFAMQHMUSBLBC-UHFFFAOYSA-N	C15H16O3	CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)O	Bisphenols	158.8947679
4,5-Bisphenol-o-quinone|C13628	241.0869944	-1	[M-H]-	NZZDOSANPOZUPK-UHFFFAOYSA-N	C15H14O3	CC(C)(C1=CC=C(C=C1)O)C2=CC(=O)C(=O)C=C2	Phenylpropanes	159.2479229
4,5-Bisphenol-o-quinone|C13628	263.0689944	-1	[M+Na-2H]-	NZZDOSANPOZUPK-UHFFFAOYSA-N	C15H14O3	CC(C)(C1=CC=C(C=C1)O)C2=CC(=O)C(=O)C=C2	Phenylpropanes	159.115309
4,5-Bisphenol-o-quinone|C13628	287.0924944	-1	[M+HCOO]-	NZZDOSANPOZUPK-UHFFFAOYSA-N	C15H14O3	CC(C)(C1=CC=C(C=C1)O)C2=CC(=O)C(=O)C=C2	Phenylpropanes	159.0850792
1,2-Bis(4-hydroxyphenyl)-2-propanol|C13629	243.1026445	-1	[M-H]-	ODPHPWGPPAECAJ-UHFFFAOYSA-N	C15H16O3	CC(CC1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)O	Stilbenes	159.7782773
1,2-Bis(4-hydroxyphenyl)-2-propanol|C13629	265.0846445	-1	[M+Na-2H]-	ODPHPWGPPAECAJ-UHFFFAOYSA-N	C15H16O3	CC(CC1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)O	Stilbenes	159.6482956
1,2-Bis(4-hydroxyphenyl)-2-propanol|C13629	289.1081445	-1	[M+HCOO]-	ODPHPWGPPAECAJ-UHFFFAOYSA-N	C15H16O3	CC(CC1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)O	Stilbenes	159.6256465
7-Ethoxyresorufin|C13630	240.0665933	-1	[M-H]-	CRCWUBLTFGOMDD-UHFFFAOYSA-N	C14H11NO3	CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2	Phenoxazines	157.9157831
7-Ethoxyresorufin|C13630	262.0485933	-1	[M+Na-2H]-	CRCWUBLTFGOMDD-UHFFFAOYSA-N	C14H11NO3	CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2	Phenoxazines	157.2473265
7-Ethoxyresorufin|C13630	286.0720933	-1	[M+HCOO]-	CRCWUBLTFGOMDD-UHFFFAOYSA-N	C14H11NO3	CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2	Phenoxazines	156.617538
2,2-Bis(4-hydroxyphenyl)-1-propanol|C13631	243.1026445	-1	[M-H]-	HHOUSCIEKLBSGQ-UHFFFAOYSA-N	C15H16O3	CC(CO)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	159.5883112
2,2-Bis(4-hydroxyphenyl)-1-propanol|C13631	265.0846445	-1	[M+Na-2H]-	HHOUSCIEKLBSGQ-UHFFFAOYSA-N	C15H16O3	CC(CO)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	159.4634154
2,2-Bis(4-hydroxyphenyl)-1-propanol|C13631	289.1081445	-1	[M+HCOO]-	HHOUSCIEKLBSGQ-UHFFFAOYSA-N	C15H16O3	CC(CO)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	159.4427103
4,4'-Dihydroxy-alpha-methylstilbene|C13632	225.0920798	-1	[M-H]-	PMNXCGMIMVLCRP-ZHACJKMWSA-N	C15H14O2	C/C(=C\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	154.0084283
4,4'-Dihydroxy-alpha-methylstilbene|C13632	247.0740798	-1	[M+Na-2H]-	PMNXCGMIMVLCRP-ZHACJKMWSA-N	C15H14O2	C/C(=C\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	153.6835349
4,4'-Dihydroxy-alpha-methylstilbene|C13632	271.0975798	-1	[M+HCOO]-	PMNXCGMIMVLCRP-ZHACJKMWSA-N	C15H14O2	C/C(=C\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	153.4426182
2,2-Bis(4-hydroxyphenyl)-propanoic acid|C13633	257.081909	-1	[M-H]-	YWXSOBSAHZIXED-UHFFFAOYSA-N	C15H14O4	CC(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)C(=O)O	Bisphenols	160.5949792
2,2-Bis(4-hydroxyphenyl)-propanoic acid|C13633	279.063909	-1	[M+Na-2H]-	YWXSOBSAHZIXED-UHFFFAOYSA-N	C15H14O4	CC(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)C(=O)O	Bisphenols	160.2778598
2,2-Bis(4-hydroxyphenyl)-propanoic acid|C13633	303.087409	-1	[M+HCOO]-	YWXSOBSAHZIXED-UHFFFAOYSA-N	C15H14O4	CC(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)C(=O)O	Bisphenols	160.0489978
2,3-Bis(4-hydroxyphenyl)-1,2-propanediol|C13634	259.0975591	-1	[M-H]-	ABSPGUJLBOZTPT-UHFFFAOYSA-N	C15H16O4	C1=CC(=CC=C1CC(CO)(C2=CC=C(C=C2)O)O)O	Stilbenes	162.3906144
2,3-Bis(4-hydroxyphenyl)-1,2-propanediol|C13634	281.0795591	-1	[M+Na-2H]-	ABSPGUJLBOZTPT-UHFFFAOYSA-N	C15H16O4	C1=CC(=CC=C1CC(CO)(C2=CC=C(C=C2)O)O)O	Stilbenes	162.2932583
2,3-Bis(4-hydroxyphenyl)-1,2-propanediol|C13634	305.1030591	-1	[M+HCOO]-	ABSPGUJLBOZTPT-UHFFFAOYSA-N	C15H16O4	C1=CC(=CC=C1CC(CO)(C2=CC=C(C=C2)O)O)O	Stilbenes	162.3094647
4-Hydroxyphenacyl alcohol|C13635	151.0400442	-1	[M-H]-	KLAKIAVEMQMVBT-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1C(=O)CO)O	Alkyl-phenylketones	130.2848108
4-Hydroxyphenacyl alcohol|C13635	173.0220442	-1	[M+Na-2H]-	KLAKIAVEMQMVBT-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1C(=O)CO)O	Alkyl-phenylketones	131.587694
4-Hydroxyphenacyl alcohol|C13635	197.0455442	-1	[M+HCOO]-	KLAKIAVEMQMVBT-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1C(=O)CO)O	Alkyl-phenylketones	133.0818524
4-Hydroxyphenyl acetate|C13636	151.0400442	-1	[M-H]-	HBMCQTHGYMTCOF-UHFFFAOYSA-N	C8H8O3	CC(=O)OC1=CC=C(C=C1)O	Phenol esters	130.3685245
4-Hydroxyphenyl acetate|C13636	173.0220442	-1	[M+Na-2H]-	HBMCQTHGYMTCOF-UHFFFAOYSA-N	C8H8O3	CC(=O)OC1=CC=C(C=C1)O	Phenol esters	131.7309834
4-Hydroxyphenyl acetate|C13636	197.0455442	-1	[M+HCOO]-	HBMCQTHGYMTCOF-UHFFFAOYSA-N	C8H8O3	CC(=O)OC1=CC=C(C=C1)O	Phenol esters	133.2856465
4-Ethylphenol|C13637	121.065865	-1	[M-H]-	HXDOZKJGKXYMEW-UHFFFAOYSA-N	C8H10O	CCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	125.2092851
4-Ethylphenol|C13637	143.047865	-1	[M+Na-2H]-	HXDOZKJGKXYMEW-UHFFFAOYSA-N	C8H10O	CCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	127.2550462
4-Ethylphenol|C13637	167.071365	-1	[M+HCOO]-	HXDOZKJGKXYMEW-UHFFFAOYSA-N	C8H10O	CCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	129.5531316
1-(4'-Hydroxyphenyl)ethanol|C13638	137.0607796	-1	[M-H]-	PMRFBLQVGJNGLU-UHFFFAOYSA-N	C8H10O2	CC(C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	128.3993013
1-(4'-Hydroxyphenyl)ethanol|C13638	159.0427796	-1	[M+Na-2H]-	PMRFBLQVGJNGLU-UHFFFAOYSA-N	C8H10O2	CC(C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	130.1106425
1-(4'-Hydroxyphenyl)ethanol|C13638	183.0662796	-1	[M+HCOO]-	PMRFBLQVGJNGLU-UHFFFAOYSA-N	C8H10O2	CC(C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	132.047529
dl-Methylephedrine hydrochloride|C13639	214.100392	-1	[M-H]-	NTCYWJCEOILKNG-UHFFFAOYSA-N	C11H18ClNO	CC(C(C1=CC=CC=C1)O)N(C)C.Cl	Phenylpropanes	149.0096013
dl-Methylephedrine hydrochloride|C13639	236.082392	-1	[M+Na-2H]-	NTCYWJCEOILKNG-UHFFFAOYSA-N	C11H18ClNO	CC(C(C1=CC=CC=C1)O)N(C)C.Cl	Phenylpropanes	150.4782176
dl-Methylephedrine hydrochloride|C13639	260.105892	-1	[M+HCOO]-	NTCYWJCEOILKNG-UHFFFAOYSA-N	C11H18ClNO	CC(C(C1=CC=CC=C1)O)N(C)C.Cl	Phenylpropanes	152.1771132
m-Chlorophenylbiguanide|C13646	210.0551731	-1	[M-H]-	DIHXJZHAIHGSAW-UHFFFAOYSA-N	C8H10ClN5	C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N	Chlorobenzenes	143.1469591
m-Chlorophenylbiguanide|C13646	232.0371731	-1	[M+Na-2H]-	DIHXJZHAIHGSAW-UHFFFAOYSA-N	C8H10ClN5	C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N	Chlorobenzenes	143.9120486
m-Chlorophenylbiguanide|C13646	256.0606731	-1	[M+HCOO]-	DIHXJZHAIHGSAW-UHFFFAOYSA-N	C8H10ClN5	C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N	Chlorobenzenes	144.8306984
Debrisoquin|C13650	174.1036475	-1	[M-H]-	JWPGJSVJDAJRLW-UHFFFAOYSA-N	C10H13N3	C1CN(CC2=CC=CC=C21)C(=N)N	Tetrahydroisoquinolines	140.7495503
Debrisoquin|C13650	196.0856475	-1	[M+Na-2H]-	JWPGJSVJDAJRLW-UHFFFAOYSA-N	C10H13N3	C1CN(CC2=CC=CC=C21)C(=N)N	Tetrahydroisoquinolines	141.2928967
Debrisoquin|C13650	220.1091475	-1	[M+HCOO]-	JWPGJSVJDAJRLW-UHFFFAOYSA-N	C10H13N3	C1CN(CC2=CC=CC=C21)C(=N)N	Tetrahydroisoquinolines	141.9709502
Ampicillin sodium|C13652	370.0842715	-1	[M-H]-	KLOHDWPABZXLGI-YWUHCJSESA-M	C16H18N3NaO4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)[O-])C.[Na+]	NA	178.2694995
Ampicillin sodium|C13652	392.0662715	-1	[M+Na-2H]-	KLOHDWPABZXLGI-YWUHCJSESA-M	C16H18N3NaO4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)[O-])C.[Na+]	NA	178.3621632
Ampicillin sodium|C13652	416.0897715	-1	[M+HCOO]-	KLOHDWPABZXLGI-YWUHCJSESA-M	C16H18N3NaO4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)[O-])C.[Na+]	NA	178.5966267
Piperazine citrate|C13660	641.2999005	-1	[M-H]-	JDDHUROHDHPVIO-UHFFFAOYSA-N	C24H46N6O14	C1CNCCN1.C1CNCCN1.C1CNCCN1.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	250.0954798
Piperazine citrate|C13660	663.2819005	-1	[M+Na-2H]-	JDDHUROHDHPVIO-UHFFFAOYSA-N	C24H46N6O14	C1CNCCN1.C1CNCCN1.C1CNCCN1.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	252.3007593
Piperazine citrate|C13660	687.3054005	-1	[M+HCOO]-	JDDHUROHDHPVIO-UHFFFAOYSA-N	C24H46N6O14	C1CNCCN1.C1CNCCN1.C1CNCCN1.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	254.8510875
Arg-vasopressin|C13662	1082.430555	-1	[M-H]-	KBZOIRJILGZLEJ-UHFFFAOYSA-N	C46H65N15O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	Oligopeptides	290.022243
Arg-vasopressin|C13662	1104.412555	-1	[M+Na-2H]-	KBZOIRJILGZLEJ-UHFFFAOYSA-N	C46H65N15O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	Oligopeptides	295.2682753
Arg-vasopressin|C13662	1128.436055	-1	[M+HCOO]-	KBZOIRJILGZLEJ-UHFFFAOYSA-N	C46H65N15O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	Oligopeptides	300.9944243
Bufotenidine|C13664	218.1424384	-1	[M-H]-	HIYGARYIJIZXGW-UHFFFAOYSA-O	C13H19N2O	C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O	Tryptamines and derivatives	162.6707564
Bufotenidine|C13664	240.1244384	-1	[M+Na-2H]-	HIYGARYIJIZXGW-UHFFFAOYSA-O	C13H19N2O	C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O	Tryptamines and derivatives	163.3451857
Bufotenidine|C13664	264.1479384	-1	[M+HCOO]-	HIYGARYIJIZXGW-UHFFFAOYSA-O	C13H19N2O	C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O	Tryptamines and derivatives	164.1597515
2-Methyl-5-hydroxytryptamine|C13665	189.1033132	-1	[M-H]-	WYWNEDARFVJQSG-UHFFFAOYSA-N	C11H14N2O	CC1=C(C2=C(N1)C=CC(=C2)O)CCN	Serotonins	144.6869449
2-Methyl-5-hydroxytryptamine|C13665	211.0853132	-1	[M+Na-2H]-	WYWNEDARFVJQSG-UHFFFAOYSA-N	C11H14N2O	CC1=C(C2=C(N1)C=CC(=C2)O)CCN	Serotonins	145.0611102
2-Methyl-5-hydroxytryptamine|C13665	235.1088132	-1	[M+HCOO]-	WYWNEDARFVJQSG-UHFFFAOYSA-N	C11H14N2O	CC1=C(C2=C(N1)C=CC(=C2)O)CCN	Serotonins	145.5615702
Tropisetron|C13666	283.145178	-1	[M-H]-	ZNRGQMMCGHDTEI-FUNVUKJBSA-N	C17H20N2O2	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43	Indolecarboxylic acids and derivatives	172.2952715
Tropisetron|C13666	305.127178	-1	[M+Na-2H]-	ZNRGQMMCGHDTEI-FUNVUKJBSA-N	C17H20N2O2	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43	Indolecarboxylic acids and derivatives	171.964138
Tropisetron|C13666	329.150678	-1	[M+HCOO]-	ZNRGQMMCGHDTEI-FUNVUKJBSA-N	C17H20N2O2	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43	Indolecarboxylic acids and derivatives	171.7263534
2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline|C13667	335.009155	-1	[M-H]-	UQNAFPHGVPVTAL-UHFFFAOYSA-N	C12H8N4O6S	C1=CC2=C3C(=CC(=C2C(=C1)S(=O)(=O)N)[N+](=O)[O-])NC(=O)C(=O)N3	1-naphthalene sulfonic acids and derivatives	165.5595594
2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline|C13667	356.991155	-1	[M+Na-2H]-	UQNAFPHGVPVTAL-UHFFFAOYSA-N	C12H8N4O6S	C1=CC2=C3C(=CC(=C2C(=C1)S(=O)(=O)N)[N+](=O)[O-])NC(=O)C(=O)N3	1-naphthalene sulfonic acids and derivatives	164.7504685
2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline|C13667	381.014655	-1	[M+HCOO]-	UQNAFPHGVPVTAL-UHFFFAOYSA-N	C12H8N4O6S	C1=CC2=C3C(=CC(=C2C(=C1)S(=O)(=O)N)[N+](=O)[O-])NC(=O)C(=O)N3	1-naphthalene sulfonic acids and derivatives	163.987008
CNQX|C13668	231.0159546	-1	[M-H]-	RPXVIAFEQBNEAX-UHFFFAOYSA-N	C9H4N4O4	C1=C(C(=CC2=C1NC(=O)C(=O)N2)[N+](=O)[O-])C#N	Quinoxalines	145.1949689
CNQX|C13668	252.9979546	-1	[M+Na-2H]-	RPXVIAFEQBNEAX-UHFFFAOYSA-N	C9H4N4O4	C1=C(C(=CC2=C1NC(=O)C(=O)N2)[N+](=O)[O-])C#N	Quinoxalines	144.7053151
CNQX|C13668	277.0214546	-1	[M+HCOO]-	RPXVIAFEQBNEAX-UHFFFAOYSA-N	C9H4N4O4	C1=C(C(=CC2=C1NC(=O)C(=O)N2)[N+](=O)[O-])C#N	Quinoxalines	144.2611996
Talampanel|C13670	336.1353416	-1	[M-H]-	JACAAXNEHGBPOQ-LLVKDONJSA-N	C19H19N3O3	C[C@@H]1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3	Benzodiazepines	185.4843394
Talampanel|C13670	358.1173416	-1	[M+Na-2H]-	JACAAXNEHGBPOQ-LLVKDONJSA-N	C19H19N3O3	C[C@@H]1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3	Benzodiazepines	185.1861026
Talampanel|C13670	382.1408416	-1	[M+HCOO]-	JACAAXNEHGBPOQ-LLVKDONJSA-N	C19H19N3O3	C[C@@H]1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3	Benzodiazepines	185.0014221
(S)-F-Willardiine|C13671	216.042584	-1	[M-H]-	DBWPFHJYSTVBCZ-BYPYZUCNSA-N	C7H8FN3O4	C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F	L-alpha-amino acids	142.3022905
(S)-F-Willardiine|C13671	238.024584	-1	[M+Na-2H]-	DBWPFHJYSTVBCZ-BYPYZUCNSA-N	C7H8FN3O4	C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F	L-alpha-amino acids	142.7561234
(S)-F-Willardiine|C13671	262.048084	-1	[M+HCOO]-	DBWPFHJYSTVBCZ-BYPYZUCNSA-N	C7H8FN3O4	C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F	L-alpha-amino acids	143.3326215
AMPA|C13672	185.0567569	-1	[M-H]-	UUDAMDVQRQNNHZ-UHFFFAOYSA-N	C7H10N2O4	CC1=C(C(=O)NO1)CC(C(=O)O)N	Alpha amino acids	136.3967679
AMPA|C13672	207.0387569	-1	[M+Na-2H]-	UUDAMDVQRQNNHZ-UHFFFAOYSA-N	C7H10N2O4	CC1=C(C(=O)NO1)CC(C(=O)O)N	Alpha amino acids	137.2779812
AMPA|C13672	231.0622569	-1	[M+HCOO]-	UUDAMDVQRQNNHZ-UHFFFAOYSA-N	C7H10N2O4	CC1=C(C(=O)NO1)CC(C(=O)O)N	Alpha amino acids	138.3204298
(S)-ACPA|C13673	213.0516715	-1	[M-H]-	JDNMYUBSFDGCSX-YFKPBYRVSA-N	C8H10N2O5	CC1=C(C(=NO1)C(=O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	142.9041093
(S)-ACPA|C13673	235.0336715	-1	[M+Na-2H]-	JDNMYUBSFDGCSX-YFKPBYRVSA-N	C8H10N2O5	CC1=C(C(=NO1)C(=O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	143.3846445
(S)-ACPA|C13673	259.0571715	-1	[M+HCOO]-	JDNMYUBSFDGCSX-YFKPBYRVSA-N	C8H10N2O5	CC1=C(C(=NO1)C(=O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	143.9984487
1-Naphthylacetylspermine|C13674	369.265962	-1	[M-H]-	ZUINPPQIQARTKX-UHFFFAOYSA-N	C22H34N4O	C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCCNCCCCNCCCN	Naphthalenes	187.8399086
1-Naphthylacetylspermine|C13674	391.247962	-1	[M+Na-2H]-	ZUINPPQIQARTKX-UHFFFAOYSA-N	C22H34N4O	C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCCNCCCCNCCCN	Naphthalenes	188.9870078
1-Naphthylacetylspermine|C13674	415.271462	-1	[M+HCOO]-	ZUINPPQIQARTKX-UHFFFAOYSA-N	C22H34N4O	C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCCNCCCCNCCCN	Naphthalenes	190.3917387
Ampalex|C13675	240.1142122	-1	[M-H]-	ANDGGVOPIJEHOF-UHFFFAOYSA-N	C14H15N3O	C1CCN(CC1)C(=O)C2=CC3=NC=CN=C3C=C2	N-benzoylpiperidines	160.1836389
Ampalex|C13675	262.0962122	-1	[M+Na-2H]-	ANDGGVOPIJEHOF-UHFFFAOYSA-N	C14H15N3O	C1CCN(CC1)C(=O)C2=CC3=NC=CN=C3C=C2	N-benzoylpiperidines	159.9333219
Ampalex|C13675	286.1197122	-1	[M+HCOO]-	ANDGGVOPIJEHOF-UHFFFAOYSA-N	C14H15N3O	C1CCN(CC1)C(=O)C2=CC3=NC=CN=C3C=C2	N-benzoylpiperidines	159.7665351
LY395153|C13676	359.1434638	-1	[M-H]-	SQLIWPPPMPRBNN-UHFFFAOYSA-N	C19H24N2O3S	CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2	Benzanilides	184.4105734
LY395153|C13676	381.1254638	-1	[M+Na-2H]-	SQLIWPPPMPRBNN-UHFFFAOYSA-N	C19H24N2O3S	CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2	Benzanilides	184.8523783
LY395153|C13676	405.1489638	-1	[M+HCOO]-	SQLIWPPPMPRBNN-UHFFFAOYSA-N	C19H24N2O3S	CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2	Benzanilides	185.4735791
4-(N-Maleimido)benzyltrimethylammonium iodide|C13677	371.0261759	-1	[M-H]-	CYQZRTCPSJCHIO-UHFFFAOYSA-M	C14H17IN2O2	C[N+](C)(C)CC1=CC=C(C=C1)N2C(=O)C=CC2=O.[I-]	Alkyldimethylbenzylammonium halides	177.5088457
4-(N-Maleimido)benzyltrimethylammonium iodide|C13677	393.0081759	-1	[M+Na-2H]-	CYQZRTCPSJCHIO-UHFFFAOYSA-M	C14H17IN2O2	C[N+](C)(C)CC1=CC=C(C=C1)N2C(=O)C=CC2=O.[I-]	Alkyldimethylbenzylammonium halides	178.6278253
4-(N-Maleimido)benzyltrimethylammonium iodide|C13677	417.0316759	-1	[M+HCOO]-	CYQZRTCPSJCHIO-UHFFFAOYSA-M	C14H17IN2O2	C[N+](C)(C)CC1=CC=C(C=C1)N2C(=O)C=CC2=O.[I-]	Alkyldimethylbenzylammonium halides	179.9321781
4-(N-Maleimido)phenyltrimethylammonium iodide|C13678	357.0105258	-1	[M-H]-	BFXYMHXQRLNFAF-UHFFFAOYSA-M	C13H15IN2O2	C[N+](C)(C)C1=CC=C(C=C1)N2C(=O)C=CC2=O.[I-]	Phenylpyrrolines	173.0198448
4-(N-Maleimido)phenyltrimethylammonium iodide|C13678	378.9925258	-1	[M+Na-2H]-	BFXYMHXQRLNFAF-UHFFFAOYSA-M	C13H15IN2O2	C[N+](C)(C)C1=CC=C(C=C1)N2C(=O)C=CC2=O.[I-]	Phenylpyrrolines	174.1044305
4-(N-Maleimido)phenyltrimethylammonium iodide|C13678	403.0160258	-1	[M+HCOO]-	BFXYMHXQRLNFAF-UHFFFAOYSA-M	C13H15IN2O2	C[N+](C)(C)C1=CC=C(C=C1)N2C(=O)C=CC2=O.[I-]	Phenylpyrrolines	175.3662567
Bis(3-azidopyridinium)-1,10-decane perchlorate|C13679	449.1740985	-1	[M-H]-	KVRMFYJZXMVCOK-UHFFFAOYSA-L	C20H28Cl2N8	C1=CC(=C[N+](=C1)CCCCCCCCCC[N+]2=CC=CC(=C2)N=[N+]=[N-])N=[N+]=[N-].[Cl-].[Cl-]	Pyridinium derivatives	200.7138426
Bis(3-azidopyridinium)-1,10-decane perchlorate|C13679	471.1560985	-1	[M+Na-2H]-	KVRMFYJZXMVCOK-UHFFFAOYSA-L	C20H28Cl2N8	C1=CC(=C[N+](=C1)CCCCCCCCCC[N+]2=CC=CC(=C2)N=[N+]=[N-])N=[N+]=[N-].[Cl-].[Cl-]	Pyridinium derivatives	202.5111361
Bis(3-azidopyridinium)-1,10-decane perchlorate|C13679	495.1795985	-1	[M+HCOO]-	KVRMFYJZXMVCOK-UHFFFAOYSA-L	C20H28Cl2N8	C1=CC(=C[N+](=C1)CCCCCCCCCC[N+]2=CC=CC(=C2)N=[N+]=[N-])N=[N+]=[N-].[Cl-].[Cl-]	Pyridinium derivatives	204.6293865
Lophotoxin|C13680	415.1398179	-1	[M-H]-	KGRIGHVGXOOCOY-ALYDTWDZSA-N	C22H24O8	CC(=C)[C@H]1C[C@@H]([C@]23[C@H](O2)[C@@H](C[C@@]4([C@@H](O4)C5=CC(=C(C1)O5)C=O)C)OC3=O)OC(=O)C	Macrolides and analogues	202.1984288
Lophotoxin|C13680	437.1218179	-1	[M+Na-2H]-	KGRIGHVGXOOCOY-ALYDTWDZSA-N	C22H24O8	CC(=C)[C@H]1C[C@@H]([C@]23[C@H](O2)[C@@H](C[C@@]4([C@@H](O4)C5=CC(=C(C1)O5)C=O)C)OC3=O)OC(=O)C	Macrolides and analogues	202.4331393
Lophotoxin|C13680	461.1453179	-1	[M+HCOO]-	KGRIGHVGXOOCOY-ALYDTWDZSA-N	C22H24O8	CC(=C)[C@H]1C[C@@H]([C@]23[C@H](O2)[C@@H](C[C@@]4([C@@H](O4)C5=CC(=C(C1)O5)C=O)C)OC3=O)OC(=O)C	Macrolides and analogues	202.8436482
p-N,N-(Dimethylamino)phenyldiazonium fluoroborate|C13681	234.0830907	-1	[M-H]-	KLSVPEXDCDPIFD-UHFFFAOYSA-N	C8H10BF4N3	F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N	NA	145.9047428
p-N,N-(Dimethylamino)phenyldiazonium fluoroborate|C13681	256.0650907	-1	[M+Na-2H]-	KLSVPEXDCDPIFD-UHFFFAOYSA-N	C8H10BF4N3	F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N	NA	146.7116452
p-N,N-(Dimethylamino)phenyldiazonium fluoroborate|C13681	280.0885907	-1	[M+HCOO]-	KLSVPEXDCDPIFD-UHFFFAOYSA-N	C8H10BF4N3	F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N	NA	147.6683635
Dihydro-beta-erythroidine|C13682	274.1448437	-1	[M-H]-	ALSKYCOJJPXPFS-BBRMVZONSA-N	C16H21NO3	CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4	Indoles and derivatives	171.5666891
Dihydro-beta-erythroidine|C13682	296.1268437	-1	[M+Na-2H]-	ALSKYCOJJPXPFS-BBRMVZONSA-N	C16H21NO3	CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4	Indoles and derivatives	171.2723259
Dihydro-beta-erythroidine|C13682	320.1503437	-1	[M+HCOO]-	ALSKYCOJJPXPFS-BBRMVZONSA-N	C16H21NO3	CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4	Indoles and derivatives	171.0742992
Histrionicotoxin|C13683	282.1863146	-1	[M-H]-	JBRYWENFVHQBGY-GFSCOHCQSA-N	C19H25NO	C#C/C=C/C[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2/C=C/C#C)O	Histrionicotoxins	178.5236156
Histrionicotoxin|C13683	304.1683146	-1	[M+Na-2H]-	JBRYWENFVHQBGY-GFSCOHCQSA-N	C19H25NO	C#C/C=C/C[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2/C=C/C#C)O	Histrionicotoxins	179.0026127
Histrionicotoxin|C13683	328.1918146	-1	[M+HCOO]-	JBRYWENFVHQBGY-GFSCOHCQSA-N	C19H25NO	C#C/C=C/C[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2/C=C/C#C)O	Histrionicotoxins	179.6717496
Clindamycin hydrochloride|C13684	459.1492488	-1	[M-H]-	AUODDLQVRAJAJM-XJQDNNTCSA-N	C18H34Cl2N2O5S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl.Cl	NA	201.8091388
Clindamycin hydrochloride|C13684	481.1312488	-1	[M+Na-2H]-	AUODDLQVRAJAJM-XJQDNNTCSA-N	C18H34Cl2N2O5S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl.Cl	NA	203.6080349
Clindamycin hydrochloride|C13684	505.1547488	-1	[M+HCOO]-	AUODDLQVRAJAJM-XJQDNNTCSA-N	C18H34Cl2N2O5S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl.Cl	NA	205.7201686
delta-Guanidinovaleric acid|C13688	158.0934768	-1	[M-H]-	UKUBCVAQGIZRHL-UHFFFAOYSA-N	C6H13N3O2	C(CCN=C(N)N)CC(=O)O	Straight chain fatty acids	134.5085687
delta-Guanidinovaleric acid|C13688	180.0754768	-1	[M+Na-2H]-	UKUBCVAQGIZRHL-UHFFFAOYSA-N	C6H13N3O2	C(CCN=C(N)N)CC(=O)O	Straight chain fatty acids	136.430559
delta-Guanidinovaleric acid|C13688	204.0989768	-1	[M+HCOO]-	UKUBCVAQGIZRHL-UHFFFAOYSA-N	C6H13N3O2	C(CCN=C(N)N)CC(=O)O	Straight chain fatty acids	138.6020747
m-Benzenesulfonium diazonium chloride|C13689	218.9636407	-1	[M-H]-	VVIIRGAZGBCWCA-UHFFFAOYSA-N	C6H5ClN2O3S	C1=CC=C(C(=C1)[N+]#N)S(=O)(=O)O.[Cl-]	Benzenesulfonic acids and derivatives	135.6701077
m-Benzenesulfonium diazonium chloride|C13689	240.9456407	-1	[M+Na-2H]-	VVIIRGAZGBCWCA-UHFFFAOYSA-N	C6H5ClN2O3S	C1=CC=C(C(=C1)[N+]#N)S(=O)(=O)O.[Cl-]	Benzenesulfonic acids and derivatives	136.9495464
m-Benzenesulfonium diazonium chloride|C13689	264.9691407	-1	[M+HCOO]-	VVIIRGAZGBCWCA-UHFFFAOYSA-N	C6H5ClN2O3S	C1=CC=C(C(=C1)[N+]#N)S(=O)(=O)O.[Cl-]	Benzenesulfonic acids and derivatives	138.4183166
Dopamine 3-O-sulfate|C13690	232.0284935	-1	[M-H]-	NZKRYJGNYPYXJZ-UHFFFAOYSA-N	C8H11NO5S	C1=CC(=C(C=C1CCN)OS(=O)(=O)O)O	Phenylsulfates	145.2910152
Dopamine 3-O-sulfate|C13690	254.0104935	-1	[M+Na-2H]-	NZKRYJGNYPYXJZ-UHFFFAOYSA-N	C8H11NO5S	C1=CC(=C(C=C1CCN)OS(=O)(=O)O)O	Phenylsulfates	145.8494851
Dopamine 3-O-sulfate|C13690	278.0339935	-1	[M+HCOO]-	NZKRYJGNYPYXJZ-UHFFFAOYSA-N	C8H11NO5S	C1=CC(=C(C=C1CCN)OS(=O)(=O)O)O	Phenylsulfates	146.551867
Dopamine 4-O-sulfate|C13691	232.0284935	-1	[M-H]-	DEKNNWJXAQTLFA-UHFFFAOYSA-N	C8H11NO5S	C1=CC(=C(C=C1CCN)O)OS(=O)(=O)O	Phenylsulfates	146.219091
Dopamine 4-O-sulfate|C13691	254.0104935	-1	[M+Na-2H]-	DEKNNWJXAQTLFA-UHFFFAOYSA-N	C8H11NO5S	C1=CC(=C(C=C1CCN)O)OS(=O)(=O)O	Phenylsulfates	146.7863641
Dopamine 4-O-sulfate|C13691	278.0339935	-1	[M+HCOO]-	DEKNNWJXAQTLFA-UHFFFAOYSA-N	C8H11NO5S	C1=CC(=C(C=C1CCN)O)OS(=O)(=O)O	Phenylsulfates	147.4996134
Pentylenetetrazole|C13692	137.0832464	-1	[M-H]-	CWRVKFFCRWGWCS-UHFFFAOYSA-N	C6H10N4	C1CCC2=NN=NN2CC1	Azepines	128.600154
Pentylenetetrazole|C13692	159.0652464	-1	[M+Na-2H]-	CWRVKFFCRWGWCS-UHFFFAOYSA-N	C6H10N4	C1CCC2=NN=NN2CC1	Azepines	129.8236303
Pentylenetetrazole|C13692	183.0887464	-1	[M+HCOO]-	CWRVKFFCRWGWCS-UHFFFAOYSA-N	C6H10N4	C1CCC2=NN=NN2CC1	Azepines	131.228351
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol|C13693	139.0512776	-1	[M-H]-	ZXRVKCBLGJOCEE-UHFFFAOYSA-N	C6H8N2O2	C1CNCC2=C1C(=O)NO2	Aralkylamines	126.6217494
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol|C13693	161.0332776	-1	[M+Na-2H]-	ZXRVKCBLGJOCEE-UHFFFAOYSA-N	C6H8N2O2	C1CNCC2=C1C(=O)NO2	Aralkylamines	127.8574336
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol|C13693	185.0567776	-1	[M+HCOO]-	ZXRVKCBLGJOCEE-UHFFFAOYSA-N	C6H8N2O2	C1CNCC2=C1C(=O)NO2	Aralkylamines	129.2713205
Isoguvacine|C13694	126.0560286	-1	[M-H]-	KRVDMABBKYMBHG-UHFFFAOYSA-N	C6H9NO2	C1CNCC=C1C(=O)O	Hydropyridines	125.0670109
Isoguvacine|C13694	148.0380286	-1	[M+Na-2H]-	KRVDMABBKYMBHG-UHFFFAOYSA-N	C6H9NO2	C1CNCC=C1C(=O)O	Hydropyridines	127.1794452
Isoguvacine|C13694	172.0615286	-1	[M+HCOO]-	KRVDMABBKYMBHG-UHFFFAOYSA-N	C6H9NO2	C1CNCC=C1C(=O)O	Hydropyridines	129.5457236
ZAPA|C13695	145.0076985	-1	[M-H]-	QEYNZJBVNYDZKZ-UPHRSURJSA-N	C4H6N2O2S	C(=C\SC(=N)N)\C(=O)O	Straight chain fatty acids	129.4899343
ZAPA|C13695	166.9896985	-1	[M+Na-2H]-	QEYNZJBVNYDZKZ-UPHRSURJSA-N	C4H6N2O2S	C(=C\SC(=N)N)\C(=O)O	Straight chain fatty acids	132.2093336
ZAPA|C13695	191.0131985	-1	[M+HCOO]-	QEYNZJBVNYDZKZ-UPHRSURJSA-N	C4H6N2O2S	C(=C\SC(=N)N)\C(=O)O	Straight chain fatty acids	135.231972
trans-3-Aminocyclopentane-1-carboxylic acid|C13696	128.0716787	-1	[M-H]-	MLLSSTJTARJLHK-RFZPGFLSSA-N	C6H11NO2	C1C[C@H](C[C@@H]1C(=O)O)N	Gamma amino acids and derivatives	126.0643481
trans-3-Aminocyclopentane-1-carboxylic acid|C13696	150.0536787	-1	[M+Na-2H]-	MLLSSTJTARJLHK-RFZPGFLSSA-N	C6H11NO2	C1C[C@H](C[C@@H]1C(=O)O)N	Gamma amino acids and derivatives	128.2489558
trans-3-Aminocyclopentane-1-carboxylic acid|C13696	174.0771787	-1	[M+HCOO]-	MLLSSTJTARJLHK-RFZPGFLSSA-N	C6H11NO2	C1C[C@H](C[C@@H]1C(=O)O)N	Gamma amino acids and derivatives	130.6934526
Fenamic acid|C13697	212.0716787	-1	[M-H]-	ZWJINEZUASEZBH-UHFFFAOYSA-N	C13H11NO2	C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O	Aminobenzoic acids	147.6964745
Fenamic acid|C13697	234.0536787	-1	[M+Na-2H]-	ZWJINEZUASEZBH-UHFFFAOYSA-N	C13H11NO2	C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O	Aminobenzoic acids	147.4295793
Fenamic acid|C13697	258.0771787	-1	[M+HCOO]-	ZWJINEZUASEZBH-UHFFFAOYSA-N	C13H11NO2	C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O	Aminobenzoic acids	147.2297965
Niflumic acid|C13698	281.0543123	-1	[M-H]-	JZFPYUNJRRFVQU-UHFFFAOYSA-N	C13H9F3N2O2	C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F	Trifluoromethylbenzenes	157.5619251
Niflumic acid|C13698	303.0363123	-1	[M+Na-2H]-	JZFPYUNJRRFVQU-UHFFFAOYSA-N	C13H9F3N2O2	C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F	Trifluoromethylbenzenes	156.8700694
Niflumic acid|C13698	327.0598123	-1	[M+HCOO]-	JZFPYUNJRRFVQU-UHFFFAOYSA-N	C13H9F3N2O2	C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F	Trifluoromethylbenzenes	156.2210393
9-Anthroic acid|C13699	221.0607796	-1	[M-H]-	XGWFJBFNAQHLEF-UHFFFAOYSA-N	C15H10O2	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O	Anthracenecarboxylic acids	150.7805767
9-Anthroic acid|C13699	243.0427796	-1	[M+Na-2H]-	XGWFJBFNAQHLEF-UHFFFAOYSA-N	C15H10O2	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O	Anthracenecarboxylic acids	150.0302957
9-Anthroic acid|C13699	267.0662796	-1	[M+HCOO]-	XGWFJBFNAQHLEF-UHFFFAOYSA-N	C15H10O2	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O	Anthracenecarboxylic acids	149.3125951
Clofibric acid|C13700	213.032372	-1	[M-H]-	TXCGAZHTZHNUAI-UHFFFAOYSA-N	C10H11ClO3	CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	143.5654624
Clofibric acid|C13700	235.014372	-1	[M+Na-2H]-	TXCGAZHTZHNUAI-UHFFFAOYSA-N	C10H11ClO3	CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	144.2369589
Clofibric acid|C13700	259.037872	-1	[M+HCOO]-	TXCGAZHTZHNUAI-UHFFFAOYSA-N	C10H11ClO3	CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	145.0548046
2-(4-Chlorophenoxy)propionic acid|C13701	199.0167219	-1	[M-H]-	DKHJWWRYTONYHB-UHFFFAOYSA-N	C9H9ClO3	CC(C(=O)O)OC1=CC=C(C=C1)Cl	2-phenoxypropionic acids	139.7214393
2-(4-Chlorophenoxy)propionic acid|C13701	220.9987219	-1	[M+Na-2H]-	DKHJWWRYTONYHB-UHFFFAOYSA-N	C9H9ClO3	CC(C(=O)O)OC1=CC=C(C=C1)Cl	2-phenoxypropionic acids	140.5979994
2-(4-Chlorophenoxy)propionic acid|C13701	245.0222219	-1	[M+HCOO]-	DKHJWWRYTONYHB-UHFFFAOYSA-N	C9H9ClO3	CC(C(=O)O)OC1=CC=C(C=C1)Cl	2-phenoxypropionic acids	141.634305
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid|C13702	452.9890139	-1	[M-H]-	YJCCSLGGODRWKK-NSCUHMNNSA-N	C17H14N2O7S3	CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O	Sulfonated stilbenes	192.7063871
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid|C13702	474.9710139	-1	[M+Na-2H]-	YJCCSLGGODRWKK-NSCUHMNNSA-N	C17H14N2O7S3	CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O	Sulfonated stilbenes	193.166378
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid|C13702	498.9945139	-1	[M+HCOO]-	YJCCSLGGODRWKK-NSCUHMNNSA-N	C17H14N2O7S3	CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O	Sulfonated stilbenes	193.8187727
IAA-94|C13703	355.0509146	-1	[M-H]-	RNOJGTHBMJBOSP-KRWDZBQOSA-N	C17H18Cl2O4	C[C@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3	Indanones	180.8924173
IAA-94|C13703	377.0329146	-1	[M+Na-2H]-	RNOJGTHBMJBOSP-KRWDZBQOSA-N	C17H18Cl2O4	C[C@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3	Indanones	180.8694647
IAA-94|C13703	401.0564146	-1	[M+HCOO]-	RNOJGTHBMJBOSP-KRWDZBQOSA-N	C17H18Cl2O4	C[C@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3	Indanones	180.9797077
TS-TM-calix(4)arene|C13704	799.0500192	-1	[M-H]-	MAEQQHLPBNHRBX-UHFFFAOYSA-N	C32H32O16S4	COC1=C2CC3=CC(=CC(=C3OC)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC1=CC(=C2)S(=O)(=O)O)OC)OC)S(=O)(=O)O	1-sulfo,2-unsubstituted aromatic compounds	264.0624701
TS-TM-calix(4)arene|C13704	821.0320192	-1	[M+Na-2H]-	MAEQQHLPBNHRBX-UHFFFAOYSA-N	C32H32O16S4	COC1=C2CC3=CC(=CC(=C3OC)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC1=CC(=C2)S(=O)(=O)O)OC)OC)S(=O)(=O)O	1-sulfo,2-unsubstituted aromatic compounds	267.0728205
TS-TM-calix(4)arene|C13704	845.0555192	-1	[M+HCOO]-	MAEQQHLPBNHRBX-UHFFFAOYSA-N	C32H32O16S4	COC1=C2CC3=CC(=CC(=C3OC)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC1=CC(=C2)S(=O)(=O)O)OC)OC)S(=O)(=O)O	1-sulfo,2-unsubstituted aromatic compounds	270.4858693
5-Nitro-2-(3-phenylpropylamino)benzoic acid|C13705	299.1037071	-1	[M-H]-	WBSMIPAMAXNXFS-UHFFFAOYSA-N	C16H16N2O4	C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O	Nitrobenzoic acids and derivatives	171.4182117
5-Nitro-2-(3-phenylpropylamino)benzoic acid|C13705	321.0857071	-1	[M+Na-2H]-	WBSMIPAMAXNXFS-UHFFFAOYSA-N	C16H16N2O4	C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O	Nitrobenzoic acids and derivatives	170.9530578
5-Nitro-2-(3-phenylpropylamino)benzoic acid|C13705	345.1092071	-1	[M+HCOO]-	WBSMIPAMAXNXFS-UHFFFAOYSA-N	C16H16N2O4	C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O	Nitrobenzoic acids and derivatives	170.5713372
DNDS|C13706	428.9703866	-1	[M-H]-	UETHPMGVZHBAFB-OWOJBTEDSA-N	C14H10N2O10S2	C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O	Sulfonated stilbenes	179.3132497
DNDS|C13706	450.9523866	-1	[M+Na-2H]-	UETHPMGVZHBAFB-OWOJBTEDSA-N	C14H10N2O10S2	C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O	Sulfonated stilbenes	178.9083676
DNDS|C13706	474.9758866	-1	[M+HCOO]-	UETHPMGVZHBAFB-OWOJBTEDSA-N	C14H10N2O10S2	C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O	Sulfonated stilbenes	178.614029
RU-0211|C13707	389.2144808	-1	[M-H]-	WGFOBBZOWHGYQH-MXHNKVEKSA-N	C20H32F2O5	CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F	Prostaglandins and related compounds	198.2570763
RU-0211|C13707	411.1964808	-1	[M+Na-2H]-	WGFOBBZOWHGYQH-MXHNKVEKSA-N	C20H32F2O5	CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F	Prostaglandins and related compounds	199.5298046
RU-0211|C13707	435.2199808	-1	[M+HCOO]-	WGFOBBZOWHGYQH-MXHNKVEKSA-N	C20H32F2O5	CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F	Prostaglandins and related compounds	201.0883292
IBMX|C13708	221.1043758	-1	[M-H]-	APIXJSLKIYYUKG-UHFFFAOYSA-N	C10H14N4O2	CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	151.0775626
IBMX|C13708	243.0863758	-1	[M+Na-2H]-	APIXJSLKIYYUKG-UHFFFAOYSA-N	C10H14N4O2	CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	151.3587793
IBMX|C13708	267.1098758	-1	[M+HCOO]-	APIXJSLKIYYUKG-UHFFFAOYSA-N	C10H14N4O2	CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	151.7560185
CPX|C13709	303.1826262	-1	[M-H]-	FFBDFADSZUINTG-UHFFFAOYSA-N	C16H24N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3	Xanthines	172.9527594
CPX|C13709	325.1646262	-1	[M+Na-2H]-	FFBDFADSZUINTG-UHFFFAOYSA-N	C16H24N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3	Xanthines	173.0058704
CPX|C13709	349.1881262	-1	[M+HCOO]-	FFBDFADSZUINTG-UHFFFAOYSA-N	C16H24N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3	Xanthines	173.1869334
4-PIOL|C13710	167.0825777	-1	[M-H]-	YYOYGSTYWVHCJR-UHFFFAOYSA-N	C8H12N2O2	C1CNCCC1C2=CC(=O)NO2	Aralkylamines	137.7149153
4-PIOL|C13710	189.0645777	-1	[M+Na-2H]-	YYOYGSTYWVHCJR-UHFFFAOYSA-N	C8H12N2O2	C1CNCCC1C2=CC(=O)NO2	Aralkylamines	138.4654589
4-PIOL|C13710	213.0880777	-1	[M+HCOO]-	YYOYGSTYWVHCJR-UHFFFAOYSA-N	C8H12N2O2	C1CNCCC1C2=CC(=O)NO2	Aralkylamines	139.3657207
Thio-THIP|C13711	155.0284339	-1	[M-H]-	DZYJTJJQGHXSFN-UHFFFAOYSA-N	C6H8N2OS	C1CNCC2=C1C(=O)NS2	Aralkylamines	130.7403292
Thio-THIP|C13711	177.0104339	-1	[M+Na-2H]-	DZYJTJJQGHXSFN-UHFFFAOYSA-N	C6H8N2OS	C1CNCC2=C1C(=O)NS2	Aralkylamines	132.0109593
Thio-THIP|C13711	201.0339339	-1	[M+HCOO]-	DZYJTJJQGHXSFN-UHFFFAOYSA-N	C6H8N2OS	C1CNCC2=C1C(=O)NS2	Aralkylamines	133.4656812
Allotetrahydrodeoxycorticosterone|C13713	333.2434952	-1	[M-H]-	CYKYBWRSLLXBOW-GDYGHMJCSA-N	C21H34O3	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	21-hydroxysteroids	188.2833442
Allotetrahydrodeoxycorticosterone|C13713	355.2254952	-1	[M+Na-2H]-	CYKYBWRSLLXBOW-GDYGHMJCSA-N	C21H34O3	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	21-hydroxysteroids	188.8587416
Allotetrahydrodeoxycorticosterone|C13713	379.2489952	-1	[M+HCOO]-	CYKYBWRSLLXBOW-GDYGHMJCSA-N	C21H34O3	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O	21-hydroxysteroids	189.6393596
alpha-EMGBL|C13714	127.0764297	-1	[M-H]-	DRTXQTMTWPIHLI-UHFFFAOYSA-N	C7H12O2	CCC1(CCOC1=O)C	Gamma butyrolactones	127.3605813
alpha-EMGBL|C13714	149.0584297	-1	[M+Na-2H]-	DRTXQTMTWPIHLI-UHFFFAOYSA-N	C7H12O2	CCC1(CCOC1=O)C	Gamma butyrolactones	129.6032907
alpha-EMGBL|C13714	173.0819297	-1	[M+HCOO]-	DRTXQTMTWPIHLI-UHFFFAOYSA-N	C7H12O2	CCC1(CCOC1=O)C	Gamma butyrolactones	132.1141226
Miltirone|C13715	281.1546801	-1	[M-H]-	FEFAIBOZOKSLJR-UHFFFAOYSA-N	C19H22O2	CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O	Tanshinones, isotanshinones, and derivatives	177.6235236
Miltirone|C13715	303.1366801	-1	[M+Na-2H]-	FEFAIBOZOKSLJR-UHFFFAOYSA-N	C19H22O2	CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O	Tanshinones, isotanshinones, and derivatives	177.5358758
Miltirone|C13715	327.1601801	-1	[M+HCOO]-	FEFAIBOZOKSLJR-UHFFFAOYSA-N	C19H22O2	CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O	Tanshinones, isotanshinones, and derivatives	177.5719786
Ro 19-4603|C13716	318.0917625	-1	[M-H]-	ZIGMMUKDYCABPW-UHFFFAOYSA-N	C15H17N3O3S	CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C	Thienodiazepines	175.3499303
Ro 19-4603|C13716	340.0737625	-1	[M+Na-2H]-	ZIGMMUKDYCABPW-UHFFFAOYSA-N	C15H17N3O3S	CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C	Thienodiazepines	175.1755582
Ro 19-4603|C13716	364.0972625	-1	[M+HCOO]-	ZIGMMUKDYCABPW-UHFFFAOYSA-N	C15H17N3O3S	CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C	Thienodiazepines	175.1064703
beta-EMGBL|C13717	127.0764297	-1	[M-H]-	CHDAMWZEYINXCG-UHFFFAOYSA-N	C7H12O2	CCC1(CC(=O)OC1)C	Gamma butyrolactones	128.5387328
beta-EMGBL|C13717	149.0584297	-1	[M+Na-2H]-	CHDAMWZEYINXCG-UHFFFAOYSA-N	C7H12O2	CCC1(CC(=O)OC1)C	Gamma butyrolactones	130.7870467
beta-EMGBL|C13717	173.0819297	-1	[M+HCOO]-	CHDAMWZEYINXCG-UHFFFAOYSA-N	C7H12O2	CCC1(CC(=O)OC1)C	Gamma butyrolactones	133.3053594
Dieldrin|C13718	376.863331	-1	[M-H]-	DFBKLUNHFCTMDC-PICURKEMSA-N	C12H8Cl6O	C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl	Monoterpenoids	168.215191
Dieldrin|C13718	398.845331	-1	[M+Na-2H]-	DFBKLUNHFCTMDC-PICURKEMSA-N	C12H8Cl6O	C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl	Monoterpenoids	167.8479653
Dieldrin|C13718	422.868831	-1	[M+HCOO]-	DFBKLUNHFCTMDC-PICURKEMSA-N	C12H8Cl6O	C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl	Monoterpenoids	167.5651688
Nocodazole|C13719	300.0448123	-1	[M-H]-	KYRVNWMVYQXFEU-UHFFFAOYSA-N	C14H11N3O3S	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3	Benzimidazoles	168.9136448
Nocodazole|C13719	322.0268123	-1	[M+Na-2H]-	KYRVNWMVYQXFEU-UHFFFAOYSA-N	C14H11N3O3S	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3	Benzimidazoles	168.3047926
Nocodazole|C13719	346.0503123	-1	[M+HCOO]-	KYRVNWMVYQXFEU-UHFFFAOYSA-N	C14H11N3O3S	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3	Benzimidazoles	167.7671842
alpha-EMTBL|C13720	143.0535861	-1	[M-H]-	PSYRIJIIQVMBLR-UHFFFAOYSA-N	C7H12OS	CCC1(CCSC1=O)C	Thiolanes	132.2754034
alpha-EMTBL|C13720	165.0355861	-1	[M+Na-2H]-	PSYRIJIIQVMBLR-UHFFFAOYSA-N	C7H12OS	CCC1(CCSC1=O)C	Thiolanes	134.5140818
alpha-EMTBL|C13720	189.0590861	-1	[M+HCOO]-	PSYRIJIIQVMBLR-UHFFFAOYSA-N	C7H12OS	CCC1(CCSC1=O)C	Thiolanes	137.0227853
Cyanotriphenylborate|C13721	290.1122243	-1	[M-H]-	QNLQNWKYDWFECJ-UHFFFAOYSA-N	C19H15BNNa	[B-](C#N)(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Na+]	NA	165.8574206
Cyanotriphenylborate|C13721	312.0942243	-1	[M+Na-2H]-	QNLQNWKYDWFECJ-UHFFFAOYSA-N	C19H15BNNa	[B-](C#N)(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Na+]	NA	165.4758306
Cyanotriphenylborate|C13721	336.1177243	-1	[M+HCOO]-	QNLQNWKYDWFECJ-UHFFFAOYSA-N	C19H15BNNa	[B-](C#N)(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Na+]	NA	165.1700359
Adenophostin B|C13722	710.0518338	-1	[M-H]-	ZYMMXLQDBUGSID-WKGHCRPTSA-N	C18H28N5O19P3	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]2OP(=O)(O)O)N3C=NC4=C3N=CN=C4N)CO)O)OP(=O)(O)O)OP(=O)(O)O	Hexose phosphates	232.5892885
Adenophostin B|C13722	732.0338338	-1	[M+Na-2H]-	ZYMMXLQDBUGSID-WKGHCRPTSA-N	C18H28N5O19P3	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]2OP(=O)(O)O)N3C=NC4=C3N=CN=C4N)CO)O)OP(=O)(O)O)OP(=O)(O)O	Hexose phosphates	234.6186123
Adenophostin B|C13722	756.0573338	-1	[M+HCOO]-	ZYMMXLQDBUGSID-WKGHCRPTSA-N	C18H28N5O19P3	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]2OP(=O)(O)O)N3C=NC4=C3N=CN=C4N)CO)O)OP(=O)(O)O)OP(=O)(O)O	Hexose phosphates	236.9704638
Patent blue|C13725	565.1448232	-1	[M-H]-	SJEYSFABYSGQBG-UHFFFAOYSA-M	C27H31N2NaO6S2	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]	NA	216.2732926
Patent blue|C13725	587.1268232	-1	[M+Na-2H]-	SJEYSFABYSGQBG-UHFFFAOYSA-M	C27H31N2NaO6S2	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]	NA	218.1189533
Patent blue|C13725	611.1503232	-1	[M+HCOO]-	SJEYSFABYSGQBG-UHFFFAOYSA-M	C27H31N2NaO6S2	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]	NA	220.2858133
Adenophostin A|C13727	668.0412691	-1	[M-H]-	RENVITLQVBEFDT-MZQFDOALSA-N	C16H26N5O18P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O	Hexose phosphates	222.4229798
Adenophostin A|C13727	690.0232691	-1	[M+Na-2H]-	RENVITLQVBEFDT-MZQFDOALSA-N	C16H26N5O18P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O	Hexose phosphates	223.9556887
Adenophostin A|C13727	714.0467691	-1	[M+HCOO]-	RENVITLQVBEFDT-MZQFDOALSA-N	C16H26N5O18P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O	Hexose phosphates	225.7732623
4-Aminopyridine|C13728	93.04579824	-1	[M-H]-	NUKYPUAOHBNCPY-UHFFFAOYSA-N	C5H6N2	C1=CN=CC=C1N	Aminopyridines and derivatives	117.6903154
4-Aminopyridine|C13728	115.0277982	-1	[M+Na-2H]-	NUKYPUAOHBNCPY-UHFFFAOYSA-N	C5H6N2	C1=CN=CC=C1N	Aminopyridines and derivatives	120.7311027
4-Aminopyridine|C13728	139.0512982	-1	[M+HCOO]-	NUKYPUAOHBNCPY-UHFFFAOYSA-N	C5H6N2	C1=CN=CC=C1N	Aminopyridines and derivatives	124.0988171
Pinacidil|C13729	262.1673105	-1	[M-H]-	AFJCNBBHEVLGCZ-UHFFFAOYSA-N	C13H21N5O	CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1.O	Pyridines and derivatives	164.2210674
Pinacidil|C13729	284.1493105	-1	[M+Na-2H]-	AFJCNBBHEVLGCZ-UHFFFAOYSA-N	C13H21N5O	CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1.O	Pyridines and derivatives	164.952296
Pinacidil|C13729	308.1728105	-1	[M+HCOO]-	AFJCNBBHEVLGCZ-UHFFFAOYSA-N	C13H21N5O	CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1.O	Pyridines and derivatives	165.8608255
LY382884|C13730	316.1554084	-1	[M-H]-	YVMADKYPKNLVGU-BVUBDWEXSA-N	C18H23NO4	C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CC3=CC=C(C=C3)C(=O)O)C(=O)O	L-alpha-amino acids	181.1040483
LY382884|C13730	338.1374084	-1	[M+Na-2H]-	YVMADKYPKNLVGU-BVUBDWEXSA-N	C18H23NO4	C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CC3=CC=C(C=C3)C(=O)O)C(=O)O	L-alpha-amino acids	181.2540814
LY382884|C13730	362.1609084	-1	[M+HCOO]-	YVMADKYPKNLVGU-BVUBDWEXSA-N	C18H23NO4	C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CC3=CC=C(C=C3)C(=O)O)C(=O)O	L-alpha-amino acids	181.563685
NS-102|C13731	260.0676559	-1	[M-H]-	SCDBMLHUXJBJSS-UHFFFAOYSA-N	C12H11N3O4	C1CCC2=C(C1)C(=CC3=C(C(=O)N=C23)NO)[N+](=O)[O-]	Nitronaphthalenes	159.1951604
NS-102|C13731	282.0496559	-1	[M+Na-2H]-	SCDBMLHUXJBJSS-UHFFFAOYSA-N	C12H11N3O4	C1CCC2=C(C1)C(=CC3=C(C(=O)N=C23)NO)[N+](=O)[O-]	Nitronaphthalenes	158.647555
NS-102|C13731	306.0731559	-1	[M+HCOO]-	SCDBMLHUXJBJSS-UHFFFAOYSA-N	C12H11N3O4	C1CCC2=C(C1)C(=CC3=C(C(=O)N=C23)NO)[N+](=O)[O-]	Nitronaphthalenes	158.1613871
Domoic acid|C13732	310.1295876	-1	[M-H]-	VZFRNCSOCOPNDB-AOKDLOFSSA-N	C15H21NO6	C[C@H](/C=C/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O	Kainoids	173.6764822
Domoic acid|C13732	332.1115876	-1	[M+Na-2H]-	VZFRNCSOCOPNDB-AOKDLOFSSA-N	C15H21NO6	C[C@H](/C=C/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O	Kainoids	174.1089302
Domoic acid|C13732	356.1350876	-1	[M+HCOO]-	VZFRNCSOCOPNDB-AOKDLOFSSA-N	C15H21NO6	C[C@H](/C=C/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O	Kainoids	174.7155727
(S)-ATPA|C13733	227.1037071	-1	[M-H]-	PIXJURSCCVBKRF-LURJTMIESA-N	C10H16N2O4	CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N	L-alpha-amino acids	151.6216445
(S)-ATPA|C13733	249.0857071	-1	[M+Na-2H]-	PIXJURSCCVBKRF-LURJTMIESA-N	C10H16N2O4	CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N	L-alpha-amino acids	152.2186444
(S)-ATPA|C13733	273.1092071	-1	[M+HCOO]-	PIXJURSCCVBKRF-LURJTMIESA-N	C10H16N2O4	CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N	L-alpha-amino acids	152.9710804
2-Amino-5-phosphopentanoic acid|C13734	196.0380092	-1	[M-H]-	VOROEQBFPPIACJ-UHFFFAOYSA-N	C5H12NO5P	C(CC(C(=O)O)N)CP(=O)(O)O	Alpha amino acids	133.9461166
2-Amino-5-phosphopentanoic acid|C13734	218.0200092	-1	[M+Na-2H]-	VOROEQBFPPIACJ-UHFFFAOYSA-N	C5H12NO5P	C(CC(C(=O)O)N)CP(=O)(O)O	Alpha amino acids	135.3738539
2-Amino-5-phosphopentanoic acid|C13734	242.0435092	-1	[M+HCOO]-	VOROEQBFPPIACJ-UHFFFAOYSA-N	C5H12NO5P	C(CC(C(=O)O)N)CP(=O)(O)O	Alpha amino acids	137.0083853
Selfotel|C13735	222.0536593	-1	[M-H]-	LPMRCCNDNGONCD-RITPCOANSA-N	C7H14NO5P	C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O	L-alpha-amino acids	143.1486705
Selfotel|C13735	244.0356593	-1	[M+Na-2H]-	LPMRCCNDNGONCD-RITPCOANSA-N	C7H14NO5P	C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O	L-alpha-amino acids	143.8160212
Selfotel|C13735	268.0591593	-1	[M+HCOO]-	LPMRCCNDNGONCD-RITPCOANSA-N	C7H14NO5P	C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O	L-alpha-amino acids	144.6346129
Memantine|C13736	178.1600998	-1	[M-H]-	BUGYDGFZZOZRHP-UHFFFAOYSA-N	C12H21N	CC12CC3CC(C1)(CC(C3)(C2)N)C	Monoalkylamines	146.2494594
Memantine|C13736	200.1420998	-1	[M+Na-2H]-	BUGYDGFZZOZRHP-UHFFFAOYSA-N	C12H21N	CC12CC3CC(C1)(CC(C3)(C2)N)C	Monoalkylamines	146.8290177
Memantine|C13736	224.1655998	-1	[M+HCOO]-	BUGYDGFZZOZRHP-UHFFFAOYSA-N	C12H21N	CC12CC3CC(C1)(CC(C3)(C2)N)C	Monoalkylamines	147.5495673
Dizocilpine|C13737	220.1131496	-1	[M-H]-	LBOJYSIDWZQNJS-CVEARBPZSA-N	C16H15N	C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24	Dibenzocycloheptenes	158.8996365
Dizocilpine|C13737	242.0951496	-1	[M+Na-2H]-	LBOJYSIDWZQNJS-CVEARBPZSA-N	C16H15N	C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24	Dibenzocycloheptenes	158.2206696
Dizocilpine|C13737	266.1186496	-1	[M+HCOO]-	LBOJYSIDWZQNJS-CVEARBPZSA-N	C16H15N	C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24	Dibenzocycloheptenes	157.585964
5-Tetrazolyl-glycine|C13738	142.0370244	-1	[M-H]-	UKBRUIZWQZHXFL-UHFFFAOYSA-N	C3H5N5O2	C1(=NNN=N1)C(C(=O)O)N	Alpha amino acids	121.9928681
5-Tetrazolyl-glycine|C13738	164.0190244	-1	[M+Na-2H]-	UKBRUIZWQZHXFL-UHFFFAOYSA-N	C3H5N5O2	C1(=NNN=N1)C(C(=O)O)N	Alpha amino acids	123.6419855
5-Tetrazolyl-glycine|C13738	188.0425244	-1	[M+HCOO]-	UKBRUIZWQZHXFL-UHFFFAOYSA-N	C3H5N5O2	C1(=NNN=N1)C(C(=O)O)N	Alpha amino acids	125.4976404
(R)-AMAA|C13739	171.0411068	-1	[M-H]-	XIHYCWZNHQMZSX-SCSAIBSYSA-N	C6H8N2O4	CC1=C(C(=O)NO1)[C@H](C(=O)O)N	D-alpha-amino acids	130.813999
(R)-AMAA|C13739	193.0231068	-1	[M+Na-2H]-	XIHYCWZNHQMZSX-SCSAIBSYSA-N	C6H8N2O4	CC1=C(C(=O)NO1)[C@H](C(=O)O)N	D-alpha-amino acids	131.9109739
(R)-AMAA|C13739	217.0466068	-1	[M+HCOO]-	XIHYCWZNHQMZSX-SCSAIBSYSA-N	C6H8N2O4	CC1=C(C(=O)NO1)[C@H](C(=O)O)N	D-alpha-amino acids	133.1796256
alpha,beta-Methylene ATP|C13740	504.0091811	-1	[M-H]-	CAWZRIXWFRFUQB-IOSLPCCCSA-N	C11H18N5O12P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O	Purine ribonucleoside monophosphates	190.9079233
alpha,beta-Methylene ATP|C13740	525.9911811	-1	[M+Na-2H]-	CAWZRIXWFRFUQB-IOSLPCCCSA-N	C11H18N5O12P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O	Purine ribonucleoside monophosphates	191.0583907
alpha,beta-Methylene ATP|C13740	550.0146811	-1	[M+HCOO]-	CAWZRIXWFRFUQB-IOSLPCCCSA-N	C11H18N5O12P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O	Purine ribonucleoside monophosphates	191.3682328
beta,gamma-Methylene ATP|C13741	504.0091811	-1	[M-H]-	UFZTZBNSLXELAL-IOSLPCCCSA-N	C11H18N5O12P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O	Purine ribonucleoside monophosphates	190.9079233
beta,gamma-Methylene ATP|C13741	525.9911811	-1	[M+Na-2H]-	UFZTZBNSLXELAL-IOSLPCCCSA-N	C11H18N5O12P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O	Purine ribonucleoside monophosphates	191.0583907
beta,gamma-Methylene ATP|C13741	550.0146811	-1	[M+HCOO]-	UFZTZBNSLXELAL-IOSLPCCCSA-N	C11H18N5O12P3	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O	Purine ribonucleoside monophosphates	191.3682328
Adenosine 5-O-(3-thiotriphophate)|C13742	521.965602	-1	[M-H]-	NLTUCYMLOPLUHL-KQYNXXCUSA-N	C10H16N5O12P3S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O	Purine ribonucleoside diphosphates	187.330306
Adenosine 5-O-(3-thiotriphophate)|C13742	543.947602	-1	[M+Na-2H]-	NLTUCYMLOPLUHL-KQYNXXCUSA-N	C10H16N5O12P3S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O	Purine ribonucleoside diphosphates	187.7678937
Adenosine 5-O-(3-thiotriphophate)|C13742	567.971102	-1	[M+HCOO]-	NLTUCYMLOPLUHL-KQYNXXCUSA-N	C10H16N5O12P3S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O	Purine ribonucleoside diphosphates	188.3885663
Adenosine 5-O-(3-thiodiphophate)|C13743	441.9992714	-1	[M-H]-	HCIKUKNAJRJFOW-KQYNXXCUSA-N	C10H15N5O9P2S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O	Purine ribonucleoside monophosphates	179.3717832
Adenosine 5-O-(3-thiodiphophate)|C13743	463.9812714	-1	[M+Na-2H]-	HCIKUKNAJRJFOW-KQYNXXCUSA-N	C10H15N5O9P2S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O	Purine ribonucleoside monophosphates	179.3810359
Adenosine 5-O-(3-thiodiphophate)|C13743	488.0047714	-1	[M+HCOO]-	HCIKUKNAJRJFOW-KQYNXXCUSA-N	C10H15N5O9P2S	C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O	Purine ribonucleoside monophosphates	179.5284802
3'-O-(4-Benzoyl)benzoyl ATP|C13744	714.0408752	-1	[M-H]-	AWJJLYZBWRIBCZ-UGTJMOTHSA-N	C24H24N5O15P3	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	Purine ribonucleoside triphosphates	237.0087482
3'-O-(4-Benzoyl)benzoyl ATP|C13744	736.0228752	-1	[M+Na-2H]-	AWJJLYZBWRIBCZ-UGTJMOTHSA-N	C24H24N5O15P3	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	Purine ribonucleoside triphosphates	239.5681165
3'-O-(4-Benzoyl)benzoyl ATP|C13744	760.0463752	-1	[M+HCOO]-	AWJJLYZBWRIBCZ-UGTJMOTHSA-N	C24H24N5O15P3	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	Purine ribonucleoside triphosphates	242.4969181
Pyridoxalphosphate-6-azophenyl-2',4'-disulfonic acid|C13745	509.9683516	-1	[M-H]-	DNHPNPMMYMXEBP-SAPNQHFASA-N	C14H14N3O12PS2	CC1=N/C(=N/NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)/C(=C(C1=O)C=O)COP(=O)(O)O	NA	193.6865483
Pyridoxalphosphate-6-azophenyl-2',4'-disulfonic acid|C13745	531.9503516	-1	[M+Na-2H]-	DNHPNPMMYMXEBP-SAPNQHFASA-N	C14H14N3O12PS2	CC1=N/C(=N/NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)/C(=C(C1=O)C=O)COP(=O)(O)O	NA	194.1122467
Pyridoxalphosphate-6-azophenyl-2',4'-disulfonic acid|C13745	555.9738516	-1	[M+HCOO]-	DNHPNPMMYMXEBP-SAPNQHFASA-N	C14H14N3O12PS2	CC1=N/C(=N/NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)/C(=C(C1=O)C=O)COP(=O)(O)O	NA	194.7200272
Reactive blue 2|C13746	771.9998453	-1	[M-H]-	JQYMGXZJTCOARG-UHFFFAOYSA-N	C29H20ClN7O11S3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N	Anthraquinones	234.9422368
Reactive blue 2|C13746	793.9818453	-1	[M+Na-2H]-	JQYMGXZJTCOARG-UHFFFAOYSA-N	C29H20ClN7O11S3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N	Anthraquinones	237.0591334
Reactive blue 2|C13746	818.0053453	-1	[M+HCOO]-	JQYMGXZJTCOARG-UHFFFAOYSA-N	C29H20ClN7O11S3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N	Anthraquinones	239.501578
1,7-Dimethylxanthine|C13747	179.0574256	-1	[M-H]-	QUNWUDVFRNGTCO-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2)C	Xanthines	136.8254768
1,7-Dimethylxanthine|C13747	201.0394256	-1	[M+Na-2H]-	QUNWUDVFRNGTCO-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2)C	Xanthines	137.393351
1,7-Dimethylxanthine|C13747	225.0629256	-1	[M+HCOO]-	QUNWUDVFRNGTCO-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2)C	Xanthines	138.0862602
9-Methyl-7-bromoeudistomin D|C13748	352.8930371	-1	[M-H]-	BFWFPORISPXHAR-UHFFFAOYSA-N	C12H8Br2N2O	CN1C2=CC(=C(C(=C2C3=C1C=NC=C3)Br)O)Br	Beta carbolines	156.2394856
9-Methyl-7-bromoeudistomin D|C13748	374.8750371	-1	[M+Na-2H]-	BFWFPORISPXHAR-UHFFFAOYSA-N	C12H8Br2N2O	CN1C2=CC(=C(C(=C2C3=C1C=NC=C3)Br)O)Br	Beta carbolines	156.2199934
9-Methyl-7-bromoeudistomin D|C13748	398.8985371	-1	[M+HCOO]-	BFWFPORISPXHAR-UHFFFAOYSA-N	C12H8Br2N2O	CN1C2=CC(=C(C(=C2C3=C1C=NC=C3)Br)O)Br	Beta carbolines	156.3119756
Sulmazole|C13749	286.0655478	-1	[M-H]-	XMFCOYRWYYXZMY-UHFFFAOYSA-N	C14H13N3O2S	COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3	Phenylimidazoles	165.6492458
Sulmazole|C13749	308.0475478	-1	[M+Na-2H]-	XMFCOYRWYYXZMY-UHFFFAOYSA-N	C14H13N3O2S	COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3	Phenylimidazoles	165.1526402
Sulmazole|C13749	332.0710478	-1	[M+HCOO]-	XMFCOYRWYYXZMY-UHFFFAOYSA-N	C14H13N3O2S	COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3	Phenylimidazoles	164.7237552
Batrachotoxin|C13750	537.2969874	-1	[M-H]-	ISNYUQWBWALXEY-LKKHGHOQSA-N	C31H42N2O6	CC1=CNC(=C1C(=O)O[C@@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C	Pyrrole carboxylic acids and derivatives	218.9841883
Batrachotoxin|C13750	559.2789874	-1	[M+Na-2H]-	ISNYUQWBWALXEY-LKKHGHOQSA-N	C31H42N2O6	CC1=CNC(=C1C(=O)O[C@@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C	Pyrrole carboxylic acids and derivatives	221.0757652
Batrachotoxin|C13750	583.3024874	-1	[M+HCOO]-	ISNYUQWBWALXEY-LKKHGHOQSA-N	C31H42N2O6	CC1=CNC(=C1C(=O)O[C@@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C	Pyrrole carboxylic acids and derivatives	223.5180261
Benzamil|C13751	318.0875359	-1	[M-H]-	KXDROGADUISDGY-UHFFFAOYSA-N	C13H14ClN7O	C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N	Aminopyrazines	171.2951065
Benzamil|C13751	340.0695359	-1	[M+Na-2H]-	KXDROGADUISDGY-UHFFFAOYSA-N	C13H14ClN7O	C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N	Aminopyrazines	171.2452655
Benzamil|C13751	364.0930359	-1	[M+HCOO]-	KXDROGADUISDGY-UHFFFAOYSA-N	C13H14ClN7O	C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N	Aminopyrazines	171.312312
Phenylamil|C13752	304.0718858	-1	[M-H]-	NIOHELZQFBGCEO-UHFFFAOYSA-N	C12H12ClN7O	C1=CC=C(C=C1)NC(=NC(=O)C2=C(N=C(C(=N2)Cl)N)N)N	Aminopyrazines	166.8074419
Phenylamil|C13752	326.0538858	-1	[M+Na-2H]-	NIOHELZQFBGCEO-UHFFFAOYSA-N	C12H12ClN7O	C1=CC=C(C=C1)NC(=NC(=O)C2=C(N=C(C(=N2)Cl)N)N)N	Aminopyrazines	166.6896463
Phenylamil|C13752	350.0773858	-1	[M+HCOO]-	NIOHELZQFBGCEO-UHFFFAOYSA-N	C12H12ClN7O	C1=CC=C(C=C1)NC(=NC(=O)C2=C(N=C(C(=N2)Cl)N)N)N	Aminopyrazines	166.6747592
6-Chloro-3,5-diaminopyrazine-3-carboxamide|C13753	256.0718858	-1	[M-H]-	AZRZBCASYOBNKQ-UHFFFAOYSA-N	C8H12ClN7O	CN(C)C(=NC(=O)C1=C(N=C(C(=N1)Cl)N)N)N	Pyrazinecarboxamides	154.8904977
6-Chloro-3,5-diaminopyrazine-3-carboxamide|C13753	278.0538858	-1	[M+Na-2H]-	AZRZBCASYOBNKQ-UHFFFAOYSA-N	C8H12ClN7O	CN(C)C(=NC(=O)C1=C(N=C(C(=N1)Cl)N)N)N	Pyrazinecarboxamides	155.3917566
6-Chloro-3,5-diaminopyrazine-3-carboxamide|C13753	302.0773858	-1	[M+HCOO]-	AZRZBCASYOBNKQ-UHFFFAOYSA-N	C8H12ClN7O	CN(C)C(=NC(=O)C1=C(N=C(C(=N1)Cl)N)N)N	Pyrazinecarboxamides	156.0338735
Dicloxacillin sodium|C13756	508.0118061	-1	[M-H]-	SIGZQNJITOWQEF-VICXVTCVSA-M	C19H18Cl2N3NaO6S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].O.[Na+]	NA	203.4892764
Dicloxacillin sodium|C13756	529.9938061	-1	[M+Na-2H]-	SIGZQNJITOWQEF-VICXVTCVSA-M	C19H18Cl2N3NaO6S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].O.[Na+]	NA	204.4145218
Dicloxacillin sodium|C13756	554.0173061	-1	[M+HCOO]-	SIGZQNJITOWQEF-VICXVTCVSA-M	C19H18Cl2N3NaO6S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].O.[Na+]	NA	205.5713383
Saxitoxin|C13757	298.1269022	-1	[M-H]-	RPQXVSUAYFXFJA-HGRQIUPRSA-N	C10H17N7O4	C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N	Saxitoxins, gonyautoxins, and derivatives	166.9131785
Saxitoxin|C13757	320.1089022	-1	[M+Na-2H]-	RPQXVSUAYFXFJA-HGRQIUPRSA-N	C10H17N7O4	C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N	Saxitoxins, gonyautoxins, and derivatives	166.4535019
Saxitoxin|C13757	344.1324022	-1	[M+HCOO]-	RPQXVSUAYFXFJA-HGRQIUPRSA-N	C10H17N7O4	C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N	Saxitoxins, gonyautoxins, and derivatives	166.0714623
Bay-K-8644|C13758	355.0910917	-1	[M-H]-	ZFLWDHHVRRZMEI-UHFFFAOYSA-N	C16H15F3N2O4	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC	Trifluoromethylbenzenes	177.9589867
Bay-K-8644|C13758	377.0730917	-1	[M+Na-2H]-	ZFLWDHHVRRZMEI-UHFFFAOYSA-N	C16H15F3N2O4	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC	Trifluoromethylbenzenes	177.5442581
Bay-K-8644|C13758	401.0965917	-1	[M+HCOO]-	ZFLWDHHVRRZMEI-UHFFFAOYSA-N	C16H15F3N2O4	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC	Trifluoromethylbenzenes	177.2234104
FPL64176|C13759	346.1448437	-1	[M-H]-	MDMWHKZANMNXTF-UHFFFAOYSA-N	C22H21NO3	CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3	Diphenylmethanes	186.6839532
FPL64176|C13759	368.1268437	-1	[M+Na-2H]-	MDMWHKZANMNXTF-UHFFFAOYSA-N	C22H21NO3	CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3	Diphenylmethanes	186.0972824
FPL64176|C13759	392.1503437	-1	[M+HCOO]-	MDMWHKZANMNXTF-UHFFFAOYSA-N	C22H21NO3	CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3	Diphenylmethanes	185.6085286
YC 170|C13760	486.1589696	-1	[M-H]-	YGKDFWHVQNDMLG-UHFFFAOYSA-N	C28H26ClN3O3	CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)NC4=CC=CC=C4	Dihydropyridinecarboxylic acids and derivatives	211.1721822
YC 170|C13760	508.1409696	-1	[M+Na-2H]-	YGKDFWHVQNDMLG-UHFFFAOYSA-N	C28H26ClN3O3	CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)NC4=CC=CC=C4	Dihydropyridinecarboxylic acids and derivatives	211.7354225
YC 170|C13760	532.1644696	-1	[M+HCOO]-	YGKDFWHVQNDMLG-UHFFFAOYSA-N	C28H26ClN3O3	CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)NC4=CC=CC=C4	Dihydropyridinecarboxylic acids and derivatives	212.5084419
CGP 28-392|C13761	364.1001792	-1	[M-H]-	CBPBJKQTVKFOOQ-UHFFFAOYSA-N	C18H17F2NO5	CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3OC(F)F)C(=O)OC2)C	Phenol ethers	183.7671921
CGP 28-392|C13761	386.0821792	-1	[M+Na-2H]-	CBPBJKQTVKFOOQ-UHFFFAOYSA-N	C18H17F2NO5	CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3OC(F)F)C(=O)OC2)C	Phenol ethers	183.4502341
CGP 28-392|C13761	410.1056792	-1	[M+HCOO]-	CBPBJKQTVKFOOQ-UHFFFAOYSA-N	C18H17F2NO5	CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3OC(F)F)C(=O)OC2)C	Phenol ethers	183.2418992
202-791|C13762	357.1204198	-1	[M-H]-	LYFZEFDZKPJBJK-AWEZNQCLSA-N	C17H18N4O5	CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C	Benzoxadiazoles	185.4762624
202-791|C13762	379.1024198	-1	[M+Na-2H]-	LYFZEFDZKPJBJK-AWEZNQCLSA-N	C17H18N4O5	CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C	Benzoxadiazoles	185.2824967
202-791|C13762	403.1259198	-1	[M+HCOO]-	LYFZEFDZKPJBJK-AWEZNQCLSA-N	C17H18N4O5	CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C	Benzoxadiazoles	185.2076034
Devapamil|C13763	423.2652933	-1	[M-H]-	VMVKIDPOEOLUFS-UHFFFAOYSA-N	C26H36N2O3	CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC	Phenylbutylamines	209.3205546
Devapamil|C13763	445.2472933	-1	[M+Na-2H]-	VMVKIDPOEOLUFS-UHFFFAOYSA-N	C26H36N2O3	CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC	Phenylbutylamines	210.5879851
Devapamil|C13763	469.2707933	-1	[M+HCOO]-	VMVKIDPOEOLUFS-UHFFFAOYSA-N	C26H36N2O3	CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC	Phenylbutylamines	212.1291952
Gallopamil|C13764	483.2864227	-1	[M-H]-	XQLWNAFCTODIRK-UHFFFAOYSA-N	C28H40N2O5	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC	Phenylbutylamines	222.3509181
Gallopamil|C13764	505.2684227	-1	[M+Na-2H]-	XQLWNAFCTODIRK-UHFFFAOYSA-N	C28H40N2O5	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC	Phenylbutylamines	224.3531603
Gallopamil|C13764	529.2919227	-1	[M+HCOO]-	XQLWNAFCTODIRK-UHFFFAOYSA-N	C28H40N2O5	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC	Phenylbutylamines	226.6966643
Tiapamil|C13765	554.1887594	-1	[M-H]-	ZROUQTNYPCANTN-UHFFFAOYSA-N	C26H37NO8S2	CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC	Phenylbutylamines	219.952082
Tiapamil|C13765	576.1707594	-1	[M+Na-2H]-	ZROUQTNYPCANTN-UHFFFAOYSA-N	C26H37NO8S2	CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC	Phenylbutylamines	222.2389034
Tiapamil|C13765	600.1942594	-1	[M+HCOO]-	ZROUQTNYPCANTN-UHFFFAOYSA-N	C26H37NO8S2	CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC	Phenylbutylamines	224.8863728
Emopamil|C13766	333.2335992	-1	[M-H]-	DWAWDSVKAUWFHC-UHFFFAOYSA-N	C23H30N2	CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C2=CC=CC=C2	Phenylbutylamines	190.4797631
Emopamil|C13766	355.2155992	-1	[M+Na-2H]-	DWAWDSVKAUWFHC-UHFFFAOYSA-N	C23H30N2	CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C2=CC=CC=C2	Phenylbutylamines	190.7938649
Emopamil|C13766	379.2390992	-1	[M+HCOO]-	DWAWDSVKAUWFHC-UHFFFAOYSA-N	C23H30N2	CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C2=CC=CC=C2	Phenylbutylamines	191.2826461
H37|C13767	273.0768237	-1	[M-H]-	XZJRLHJHYQCJTH-UHFFFAOYSA-N	C15H14O5	CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC	Psoralens	165.8238784
H37|C13767	295.0588237	-1	[M+Na-2H]-	XZJRLHJHYQCJTH-UHFFFAOYSA-N	C15H14O5	CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC	Psoralens	165.217053
H37|C13767	319.0823237	-1	[M+HCOO]-	XZJRLHJHYQCJTH-UHFFFAOYSA-N	C15H14O5	CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC	Psoralens	164.6730415
Bufuralol|C13769	260.1655792	-1	[M-H]-	SSEBTPPFLLCUMN-UHFFFAOYSA-N	C16H23NO2	CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O	Benzofurans	169.6912244
Bufuralol|C13769	282.1475792	-1	[M+Na-2H]-	SSEBTPPFLLCUMN-UHFFFAOYSA-N	C16H23NO2	CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O	Benzofurans	169.961134
Bufuralol|C13769	306.1710792	-1	[M+HCOO]-	SSEBTPPFLLCUMN-UHFFFAOYSA-N	C16H23NO2	CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O	Benzofurans	170.3809732
S9947|C13771	464.1979419	-1	[M-H]-	FLOLVFLAXFXKBU-UHFFFAOYSA-N	C29H27N3O3	C1=CC=C(C=C1)COC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CC=CC=N4	Biphenyls and derivatives	207.4743644
S9947|C13771	486.1799419	-1	[M+Na-2H]-	FLOLVFLAXFXKBU-UHFFFAOYSA-N	C29H27N3O3	C1=CC=C(C=C1)COC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CC=CC=N4	Biphenyls and derivatives	207.8209783
S9947|C13771	510.2034419	-1	[M+HCOO]-	FLOLVFLAXFXKBU-UHFFFAOYSA-N	C29H27N3O3	C1=CC=C(C=C1)COC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CC=CC=N4	Biphenyls and derivatives	208.3609919
Clofilium|C13772	337.2541532	-1	[M-H]-	WPSYTTKBGAZSCX-UHFFFAOYSA-N	C21H37ClN	CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl	Phenylbutylamines	188.7326078
Clofilium|C13772	359.2361532	-1	[M+Na-2H]-	WPSYTTKBGAZSCX-UHFFFAOYSA-N	C21H37ClN	CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl	Phenylbutylamines	190.2397509
Clofilium|C13772	383.2596532	-1	[M+HCOO]-	WPSYTTKBGAZSCX-UHFFFAOYSA-N	C21H37ClN	CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl	Phenylbutylamines	191.9898175
1,1-Diethyl-2-hydroxy-2-nitrosohydrazine|C13773	131.0700016	-1	[M-H]-	VFZXVONSQCNCAT-UHFFFAOYSA-N	C4H10N3O2	CCN(CC)N(N=O)[O-]	Organic N-nitroso compounds	126.9567673
1,1-Diethyl-2-hydroxy-2-nitrosohydrazine|C13773	153.0520016	-1	[M+Na-2H]-	VFZXVONSQCNCAT-UHFFFAOYSA-N	C4H10N3O2	CCN(CC)N(N=O)[O-]	Organic N-nitroso compounds	129.827021
1,1-Diethyl-2-hydroxy-2-nitrosohydrazine|C13773	177.0755016	-1	[M+HCOO]-	VFZXVONSQCNCAT-UHFFFAOYSA-N	C4H10N3O2	CCN(CC)N(N=O)[O-]	Organic N-nitroso compounds	133.012702
E-4031|C13776	400.1700129	-1	[M-H]-	SRUISGSHWFJION-UHFFFAOYSA-N	C21H27N3O3S	CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C	Alkyl-phenylketones	192.4254659
E-4031|C13776	422.1520129	-1	[M+Na-2H]-	SRUISGSHWFJION-UHFFFAOYSA-N	C21H27N3O3S	CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C	Alkyl-phenylketones	193.1793828
E-4031|C13776	446.1755129	-1	[M+HCOO]-	SRUISGSHWFJION-UHFFFAOYSA-N	C21H27N3O3S	CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C	Alkyl-phenylketones	194.1538585
Azimilide|C13777	456.1807677	-1	[M-H]-	MREBEPTUUMTTIA-PCLIKHOPSA-N	C23H28ClN5O3	CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)/N=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl	Hydantoins	203.8952229
Azimilide|C13777	478.1627677	-1	[M+Na-2H]-	MREBEPTUUMTTIA-PCLIKHOPSA-N	C23H28ClN5O3	CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)/N=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl	Hydantoins	205.02539
Azimilide|C13777	502.1862677	-1	[M+HCOO]-	MREBEPTUUMTTIA-PCLIKHOPSA-N	C23H28ClN5O3	CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)/N=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl	Hydantoins	206.4176135
HMR1556|C13778	323.1070783	-1	[M-H]-	HVSJHHXUORMCGK-UHFFFAOYSA-N	C15H20N2O4S	CCS(=O)(=O)N(C)C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O	2,2-dimethyl-1-benzopyrans	175.8976207
HMR1556|C13778	345.0890783	-1	[M+Na-2H]-	HVSJHHXUORMCGK-UHFFFAOYSA-N	C15H20N2O4S	CCS(=O)(=O)N(C)C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O	2,2-dimethyl-1-benzopyrans	176.127026
HMR1556|C13778	369.1125783	-1	[M+HCOO]-	HVSJHHXUORMCGK-UHFFFAOYSA-N	C15H20N2O4S	CCS(=O)(=O)N(C)C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O	2,2-dimethyl-1-benzopyrans	176.5066284
XE991|C13779	375.1502634	-1	[M-H]-	KHJFBUUFMUBONL-UHFFFAOYSA-N	C26H20N2O	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5	Anthracenes	194.6329022
XE991|C13779	397.1322634	-1	[M+Na-2H]-	KHJFBUUFMUBONL-UHFFFAOYSA-N	C26H20N2O	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5	Anthracenes	193.6785514
XE991|C13779	421.1557634	-1	[M+HCOO]-	KHJFBUUFMUBONL-UHFFFAOYSA-N	C26H20N2O	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5	Anthracenes	192.7855698
Linopirdine|C13780	390.1611625	-1	[M-H]-	YEJCDKJIEMIWRQ-UHFFFAOYSA-N	C26H21N3O	C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5	Indoles and derivatives	197.5901908
Linopirdine|C13780	412.1431625	-1	[M+Na-2H]-	YEJCDKJIEMIWRQ-UHFFFAOYSA-N	C26H21N3O	C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5	Indoles and derivatives	196.8616716
Linopirdine|C13780	436.1666625	-1	[M+HCOO]-	YEJCDKJIEMIWRQ-UHFFFAOYSA-N	C26H21N3O	C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5	Indoles and derivatives	196.2181104
Paxilline|C13782	434.2336588	-1	[M-H]-	ACNHBCIZLNNLRS-UBGQALKQSA-N	C27H33NO4	C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O	Naphthopyrans	213.375151
Paxilline|C13782	456.2156588	-1	[M+Na-2H]-	ACNHBCIZLNNLRS-UBGQALKQSA-N	C27H33NO4	C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O	Naphthopyrans	214.4640446
Paxilline|C13782	480.2391588	-1	[M+HCOO]-	ACNHBCIZLNNLRS-UBGQALKQSA-N	C27H33NO4	C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O	Naphthopyrans	215.8206697
UCL 1684|C13783	493.2397472	-1	[M-H]-	HZWVJPDDZQOYGA-UHFFFAOYSA-P	C34H30N4	C1C2=CC=C(CNC3=CC=[N+](CC4=CC=CC(=C4)C[N+]5=CC=C(N1)C6=CC=CC=C65)C7=CC=CC=C37)C=C2	Hydroquinolones	207.6035112
UCL 1684|C13783	515.2217472	-1	[M+Na-2H]-	HZWVJPDDZQOYGA-UHFFFAOYSA-P	C34H30N4	C1C2=CC=C(CNC3=CC=[N+](CC4=CC=CC(=C4)C[N+]5=CC=C(N1)C6=CC=CC=C65)C7=CC=CC=C37)C=C2	Hydroquinolones	207.9935587
UCL 1684|C13783	539.2452472	-1	[M+HCOO]-	HZWVJPDDZQOYGA-UHFFFAOYSA-P	C34H30N4	C1C2=CC=C(CNC3=CC=[N+](CC4=CC=CC(=C4)C[N+]5=CC=C(N1)C6=CC=CC=C65)C7=CC=CC=C37)C=C2	Hydroquinolones	208.5776264
TRAM-34|C13784	343.1007264	-1	[M-H]-	KBFUQFVFYYBHBT-UHFFFAOYSA-N	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CC=N4	Triphenyl compounds	176.9893142
TRAM-34|C13784	365.0827264	-1	[M+Na-2H]-	KBFUQFVFYYBHBT-UHFFFAOYSA-N	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CC=N4	Triphenyl compounds	175.5671849
TRAM-34|C13784	389.1062264	-1	[M+HCOO]-	KBFUQFVFYYBHBT-UHFFFAOYSA-N	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CC=N4	Triphenyl compounds	174.1541628
TRAM-3|C13785	293.0738429	-1	[M-H]-	KTVAHLGKTSPDOG-UHFFFAOYSA-N	C19H15ClO	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)O	Triphenyl compounds	166.0520429
TRAM-3|C13785	315.0558429	-1	[M+Na-2H]-	KTVAHLGKTSPDOG-UHFFFAOYSA-N	C19H15ClO	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)O	Triphenyl compounds	165.0170029
TRAM-3|C13785	339.0793429	-1	[M+HCOO]-	KTVAHLGKTSPDOG-UHFFFAOYSA-N	C19H15ClO	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)O	Triphenyl compounds	164.0120016
Cetiedil|C13786	348.2002505	-1	[M-H]-	MMNICIJVQJJHHF-UHFFFAOYSA-N	C20H31NO2S	C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3	Azepanes	183.8092011
Cetiedil|C13786	370.1822505	-1	[M+Na-2H]-	MMNICIJVQJJHHF-UHFFFAOYSA-N	C20H31NO2S	C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3	Azepanes	184.3681524
Cetiedil|C13786	394.2057505	-1	[M+HCOO]-	MMNICIJVQJJHHF-UHFFFAOYSA-N	C20H31NO2S	C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3	Azepanes	185.122959
17-Methyl-6Z-octadecenoic acid|C13787	295.2642307	-1	[M-H]-	QWCJNFBLSZGETP-CLFYSBASSA-N	C19H36O2	CC(C)CCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	183.0830949
17-Methyl-6Z-octadecenoic acid|C13787	317.2462307	-1	[M+Na-2H]-	QWCJNFBLSZGETP-CLFYSBASSA-N	C19H36O2	CC(C)CCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	184.9050299
17-Methyl-6Z-octadecenoic acid|C13787	341.2697307	-1	[M+HCOO]-	QWCJNFBLSZGETP-CLFYSBASSA-N	C19H36O2	CC(C)CCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	187.057854
UCL 1608|C13788	404.2383502	-1	[M-H]-	ZKLIBSYZMKSRJE-UHFFFAOYSA-N	C30H31N	C1CCCN(CC1)CC#CCC2(C3=CC=CC=C3C4=CC=CC=C42)CC5=CC=CC=C5	Fluorenes	204.7294883
UCL 1608|C13788	426.2203502	-1	[M+Na-2H]-	ZKLIBSYZMKSRJE-UHFFFAOYSA-N	C30H31N	C1CCCN(CC1)CC#CCC2(C3=CC=CC=C3C4=CC=CC=C42)CC5=CC=CC=C5	Fluorenes	204.6216706
UCL 1608|C13788	450.2438502	-1	[M+HCOO]-	ZKLIBSYZMKSRJE-UHFFFAOYSA-N	C30H31N	C1CCCN(CC1)CC#CCC2(C3=CC=CC=C3C4=CC=CC=C42)CC5=CC=CC=C5	Fluorenes	204.6655807
2S-Hydroxytetradecanoic acid|C13790	243.196545	-1	[M-H]-	JYZJYKOZGGEXSX-ZDUSSCGKSA-N	C14H28O3	CCCCCCCCCCCC[C@@H](C(=O)O)O	Long-chain fatty acids	164.3190848
2S-Hydroxytetradecanoic acid|C13790	265.178545	-1	[M+Na-2H]-	JYZJYKOZGGEXSX-ZDUSSCGKSA-N	C14H28O3	CCCCCCCCCCCC[C@@H](C(=O)O)O	Long-chain fatty acids	165.2356147
2S-Hydroxytetradecanoic acid|C13790	289.202045	-1	[M+HCOO]-	JYZJYKOZGGEXSX-ZDUSSCGKSA-N	C14H28O3	CCCCCCCCCCCC[C@@H](C(=O)O)O	Long-chain fatty acids	166.3724605
(6R,7S)-6,7-Epoxyoctadecanoic acid|C13791	297.2434952	-1	[M-H]-	PVMIAUUBHIBDJY-DLBZAZTESA-N	C18H34O3	CCCCCCCCCCC[C@H]1[C@H](O1)CCCCC(=O)O	Medium-chain fatty acids	182.0024178
(6R,7S)-6,7-Epoxyoctadecanoic acid|C13791	319.2254952	-1	[M+Na-2H]-	PVMIAUUBHIBDJY-DLBZAZTESA-N	C18H34O3	CCCCCCCCCCC[C@H]1[C@H](O1)CCCCC(=O)O	Medium-chain fatty acids	183.0614662
(6R,7S)-6,7-Epoxyoctadecanoic acid|C13791	343.2489952	-1	[M+HCOO]-	PVMIAUUBHIBDJY-DLBZAZTESA-N	C18H34O3	CCCCCCCCCCC[C@H]1[C@H](O1)CCCCC(=O)O	Medium-chain fatty acids	184.3808091
2-Methoxy-5Z-hexadecenoic acid|C13792	283.2278451	-1	[M-H]-	IZQFBIOUXQEERU-SEYXRHQNSA-N	C17H32O3	CCCCCCCCCC/C=C\CCC(C(=O)O)OC	Long-chain fatty acids	177.2720724
2-Methoxy-5Z-hexadecenoic acid|C13792	305.2098451	-1	[M+Na-2H]-	IZQFBIOUXQEERU-SEYXRHQNSA-N	C17H32O3	CCCCCCCCCC/C=C\CCC(C(=O)O)OC	Long-chain fatty acids	178.6969264
2-Methoxy-5Z-hexadecenoic acid|C13792	329.2333451	-1	[M+HCOO]-	IZQFBIOUXQEERU-SEYXRHQNSA-N	C17H32O3	CCCCCCCCCC/C=C\CCC(C(=O)O)OC	Long-chain fatty acids	180.4065571
3-Bromo-2Z-heptenoic acid|C13793	204.9869418	-1	[M-H]-	ZWQSWMXYEPWSRT-WAYWQWQTSA-N	C7H11BrO2	CCCC/C(=C/C(=O)O)/Br	Medium-chain fatty acids	144.3793071
3-Bromo-2Z-heptenoic acid|C13793	226.9689418	-1	[M+Na-2H]-	ZWQSWMXYEPWSRT-WAYWQWQTSA-N	C7H11BrO2	CCCC/C(=C/C(=O)O)/Br	Medium-chain fatty acids	146.8747673
3-Bromo-2Z-heptenoic acid|C13793	250.9924418	-1	[M+HCOO]-	ZWQSWMXYEPWSRT-WAYWQWQTSA-N	C7H11BrO2	CCCC/C(=C/C(=O)O)/Br	Medium-chain fatty acids	149.6752244
Pitrazepin|C13794	316.1567458	-1	[M-H]-	GXFWOMYQHNODFA-UHFFFAOYSA-N	C19H19N5	C1CN(CCN1)C2=NN=C3N2C4=CC=CC=C4CC5=CC=CC=C53	N-arylpiperazines	183.0989846
Pitrazepin|C13794	338.1387458	-1	[M+Na-2H]-	GXFWOMYQHNODFA-UHFFFAOYSA-N	C19H19N5	C1CN(CCN1)C2=NN=C3N2C4=CC=CC=C4CC5=CC=CC=C53	N-arylpiperazines	182.2170483
Pitrazepin|C13794	362.1622458	-1	[M+HCOO]-	GXFWOMYQHNODFA-UHFFFAOYSA-N	C19H19N5	C1CN(CCN1)C2=NN=C3N2C4=CC=CC=C4CC5=CC=CC=C53	N-arylpiperazines	181.3910488
2S-Amino-tridecanoic acid|C13795	228.1968793	-1	[M-H]-	JZXHUPALAOUFMA-LBPRGKRZSA-N	C13H27NO2	CCCCCCCCCCC[C@@H](C(=O)O)N	Long-chain fatty acids	160.067508
2S-Amino-tridecanoic acid|C13795	250.1788793	-1	[M+Na-2H]-	JZXHUPALAOUFMA-LBPRGKRZSA-N	C13H27NO2	CCCCCCCCCCC[C@@H](C(=O)O)N	Long-chain fatty acids	161.0055314
2S-Amino-tridecanoic acid|C13795	274.2023793	-1	[M+HCOO]-	JZXHUPALAOUFMA-LBPRGKRZSA-N	C13H27NO2	CCCCCCCCCCC[C@@H](C(=O)O)N	Long-chain fatty acids	162.1584147
SR95531|C13796	286.1196915	-1	[M-H]-	ACVGNKYJVGNLIL-UHFFFAOYSA-N	C15H17N3O3	COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O	Phenylpyridazines	170.4772941
SR95531|C13796	308.1016915	-1	[M+Na-2H]-	ACVGNKYJVGNLIL-UHFFFAOYSA-N	C15H17N3O3	COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O	Phenylpyridazines	170.3674363
SR95531|C13796	332.1251915	-1	[M+HCOO]-	ACVGNKYJVGNLIL-UHFFFAOYSA-N	C15H17N3O3	COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O	Phenylpyridazines	170.3743715
RU 5135|C13797	303.2077784	-1	[M-H]-	LLAKESJIQFAQJA-PLCDLCHKSA-N	C18H28N2O2	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC(=N4)N)C)O	11-oxosteroids	180.8990087
RU 5135|C13797	325.1897784	-1	[M+Na-2H]-	LLAKESJIQFAQJA-PLCDLCHKSA-N	C18H28N2O2	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC(=N4)N)C)O	11-oxosteroids	180.9667792
RU 5135|C13797	349.2132784	-1	[M+HCOO]-	LLAKESJIQFAQJA-PLCDLCHKSA-N	C18H28N2O2	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC(=N4)N)C)O	11-oxosteroids	181.178919
8-(5-Hexyl-furan-2-yl)-octanoic acid|C13798	293.2121951	-1	[M-H]-	SZNVIDWMWMWUCY-UHFFFAOYSA-N	C18H30O3	CCCCCCC1=CC=C(O1)CCCCCCCC(=O)O	Furanoid fatty acids	181.9042364
8-(5-Hexyl-furan-2-yl)-octanoic acid|C13798	315.1941951	-1	[M+Na-2H]-	SZNVIDWMWMWUCY-UHFFFAOYSA-N	C18H30O3	CCCCCCC1=CC=C(O1)CCCCCCCC(=O)O	Furanoid fatty acids	183.1561139
8-(5-Hexyl-furan-2-yl)-octanoic acid|C13798	339.2176951	-1	[M+HCOO]-	SZNVIDWMWMWUCY-UHFFFAOYSA-N	C18H30O3	CCCCCCC1=CC=C(O1)CCCCCCCC(=O)O	Furanoid fatty acids	184.6825077
10-Nitrolinoleic acid|C13800	324.2180087	-1	[M-H]-	LELVHAQTWXTCLY-XYWKCAQWSA-N	C18H31NO4	CCCCC/C=C\C/C(=C\CCCCCCCC(=O)O)/[N+](=O)[O-]	Lineolic acids and derivatives	185.8065187
10-Nitrolinoleic acid|C13800	346.2000087	-1	[M+Na-2H]-	LELVHAQTWXTCLY-XYWKCAQWSA-N	C18H31NO4	CCCCC/C=C\C/C(=C\CCCCCCCC(=O)O)/[N+](=O)[O-]	Lineolic acids and derivatives	187.372888
10-Nitrolinoleic acid|C13800	370.2235087	-1	[M+HCOO]-	LELVHAQTWXTCLY-XYWKCAQWSA-N	C18H31NO4	CCCCC/C=C\C/C(=C\CCCCCCCC(=O)O)/[N+](=O)[O-]	Lineolic acids and derivatives	189.2468814
Prostaglandin D3|C13802	349.2020243	-1	[M-H]-	ANOICLBSJIMQTA-WXGBOJPQSA-N	C20H30O5	CC/C=C\C[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	189.9157699
Prostaglandin D3|C13802	371.1840243	-1	[M+Na-2H]-	ANOICLBSJIMQTA-WXGBOJPQSA-N	C20H30O5	CC/C=C\C[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	191.257257
Prostaglandin D3|C13802	395.2075243	-1	[M+HCOO]-	ANOICLBSJIMQTA-WXGBOJPQSA-N	C20H30O5	CC/C=C\C[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O	Prostaglandins and related compounds	192.8866945
Alphaxalone|C13803	331.2278451	-1	[M-H]-	DUHUCHOQIDJXAT-OLVMNOGESA-N	C21H32O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	189.0490672
Alphaxalone|C13803	353.2098451	-1	[M+Na-2H]-	DUHUCHOQIDJXAT-OLVMNOGESA-N	C21H32O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	189.5200806
Alphaxalone|C13803	377.2333451	-1	[M+HCOO]-	DUHUCHOQIDJXAT-OLVMNOGESA-N	C21H32O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	190.1845228
ORG 20599|C13804	436.2623721	-1	[M-H]-	NZFNABGZEQPYBX-NZVKSUHHSA-N	C25H40ClNO3	C[C@]12CCC3C(C1CCC2C(=O)CCl)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C	Gluco/mineralocorticoids, progestogins and derivatives	201.7262589
ORG 20599|C13804	458.2443721	-1	[M+Na-2H]-	NZFNABGZEQPYBX-NZVKSUHHSA-N	C25H40ClNO3	C[C@]12CCC3C(C1CCC2C(=O)CCl)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C	Gluco/mineralocorticoids, progestogins and derivatives	203.1228169
ORG 20599|C13804	482.2678721	-1	[M+HCOO]-	NZFNABGZEQPYBX-NZVKSUHHSA-N	C25H40ClNO3	C[C@]12CCC3C(C1CCC2C(=O)CCl)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C	Gluco/mineralocorticoids, progestogins and derivatives	204.8101736
N-Butyl-beta-carboline-3-carboxylate|C13805	267.1138779	-1	[M-H]-	WGNGIELOOKACSB-UHFFFAOYSA-N	C16H16N2O2	CCCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	Beta carbolines	168.7885421
N-Butyl-beta-carboline-3-carboxylate|C13805	289.0958779	-1	[M+Na-2H]-	WGNGIELOOKACSB-UHFFFAOYSA-N	C16H16N2O2	CCCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	Beta carbolines	168.4747704
N-Butyl-beta-carboline-3-carboxylate|C13805	313.1193779	-1	[M+HCOO]-	WGNGIELOOKACSB-UHFFFAOYSA-N	C16H16N2O2	CCCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	Beta carbolines	168.2552207
Philanthotoxin 343|C13806	434.3136405	-1	[M-H]-	DTWANULJDRVTFI-NRFANRHFSA-N	C23H41N5O3	CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCCCNCCCCNCCCN	Tyrosine and derivatives	201.4606841
Philanthotoxin 343|C13806	456.2956405	-1	[M+Na-2H]-	DTWANULJDRVTFI-NRFANRHFSA-N	C23H41N5O3	CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCCCNCCCCNCCCN	Tyrosine and derivatives	203.2524176
Philanthotoxin 343|C13806	480.3191405	-1	[M+HCOO]-	DTWANULJDRVTFI-NRFANRHFSA-N	C23H41N5O3	CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCCCNCCCCNCCCN	Tyrosine and derivatives	205.3658663
Levuglandin E2|C13807	351.2176744	-1	[M-H]-	WJWAORNTZNRHBP-QNUMDXCLSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@@H](C=O)[C@@H](C/C=C\CCCC(=O)O)C(=O)C)O	Long-chain fatty acids	190.2473297
Levuglandin E2|C13807	373.1996744	-1	[M+Na-2H]-	WJWAORNTZNRHBP-QNUMDXCLSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@@H](C=O)[C@@H](C/C=C\CCCC(=O)O)C(=O)C)O	Long-chain fatty acids	191.8497562
Levuglandin E2|C13807	397.2231744	-1	[M+HCOO]-	WJWAORNTZNRHBP-QNUMDXCLSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@@H](C=O)[C@@H](C/C=C\CCCC(=O)O)C(=O)C)O	Long-chain fatty acids	193.7646963
Levuglandin D2|C13808	351.2176744	-1	[M-H]-	MLLWPVVMXGUOHD-QNUMDXCLSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]([C@@H](C/C=C\CCCC(=O)O)C=O)C(=O)C)O	Long-chain fatty acids	190.2473297
Levuglandin D2|C13808	373.1996744	-1	[M+Na-2H]-	MLLWPVVMXGUOHD-QNUMDXCLSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]([C@@H](C/C=C\CCCC(=O)O)C=O)C(=O)C)O	Long-chain fatty acids	191.8497562
Levuglandin D2|C13808	397.2231744	-1	[M+HCOO]-	MLLWPVVMXGUOHD-QNUMDXCLSA-N	C20H32O5	CCCCC[C@@H](/C=C/[C@H]([C@@H](C/C=C\CCCC(=O)O)C=O)C(=O)C)O	Long-chain fatty acids	193.7646963
Clavulone I|C13810	445.2231537	-1	[M-H]-	QXSYLWTUKSQQCP-NTJQXXRSSA-N	C25H34O7	CCCCC/C=C\C[C@@]\1(C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C)OC(=O)C	Clavulones and derivatives	210.665057
Clavulone I|C13810	467.2051537	-1	[M+Na-2H]-	QXSYLWTUKSQQCP-NTJQXXRSSA-N	C25H34O7	CCCCC/C=C\C[C@@]\1(C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C)OC(=O)C	Clavulones and derivatives	212.9331878
Clavulone I|C13810	491.2286537	-1	[M+HCOO]-	QXSYLWTUKSQQCP-NTJQXXRSSA-N	C25H34O7	CCCCC/C=C\C[C@@]\1(C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C)OC(=O)C	Clavulones and derivatives	215.5799808
Piperazine adipate|C13811	231.1350073	-1	[M-H]-	BVEGEKOBSPXUJS-UHFFFAOYSA-N	C10H20N2O4	C1CNCCN1.C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	152.0624628
Piperazine adipate|C13811	253.1170073	-1	[M+Na-2H]-	BVEGEKOBSPXUJS-UHFFFAOYSA-N	C10H20N2O4	C1CNCCN1.C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	152.9504955
Piperazine adipate|C13811	277.1405073	-1	[M+HCOO]-	BVEGEKOBSPXUJS-UHFFFAOYSA-N	C10H20N2O4	C1CNCCN1.C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	154.019464
Tetrapentylammonium|C13815	297.3400758	-1	[M-H]-	GJSGYPDDPQRWPK-UHFFFAOYSA-N	C20H44N	CCCCC[N+](CCCCC)(CCCCC)CCCCC	Tetraalkylammonium salts	186.242601
Tetrapentylammonium|C13815	319.3220758	-1	[M+Na-2H]-	GJSGYPDDPQRWPK-UHFFFAOYSA-N	C20H44N	CCCCC[N+](CCCCC)(CCCCC)CCCCC	Tetraalkylammonium salts	187.4350646
Tetrapentylammonium|C13815	343.3455758	-1	[M+HCOO]-	GJSGYPDDPQRWPK-UHFFFAOYSA-N	C20H44N	CCCCC[N+](CCCCC)(CCCCC)CCCCC	Tetraalkylammonium salts	188.8332687
8-Br-cGMP|C13817	421.9506465	-1	[M-H]-	YUFCOOWNNHGGOD-UMMCILCDSA-N	C10H11BrN5O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	174.1016418
8-Br-cGMP|C13817	443.9326465	-1	[M+Na-2H]-	YUFCOOWNNHGGOD-UMMCILCDSA-N	C10H11BrN5O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	173.900526
8-Br-cGMP|C13817	467.9561465	-1	[M+HCOO]-	YUFCOOWNNHGGOD-UMMCILCDSA-N	C10H11BrN5O7P	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O	3',5'-cyclic purine nucleotides	173.8094903
F4-Neuroprostane (4-series)|C13818	377.2333245	-1	[M-H]-	XAFFULPVQSAGOV-GSPMAKDWSA-N	C22H34O5	CC/C=C\C/C=C\C/C=C\CC1C(CC(C1/C=C/C(CCC(=O)O)O)O)O	Prostaglandins and related compounds	197.0524365
F4-Neuroprostane (4-series)|C13818	399.2153245	-1	[M+Na-2H]-	XAFFULPVQSAGOV-GSPMAKDWSA-N	C22H34O5	CC/C=C\C/C=C\C/C=C\CC1C(CC(C1/C=C/C(CCC(=O)O)O)O)O	Prostaglandins and related compounds	198.8931838
F4-Neuroprostane (4-series)|C13818	423.2388245	-1	[M+HCOO]-	XAFFULPVQSAGOV-GSPMAKDWSA-N	C22H34O5	CC/C=C\C/C=C\C/C=C\CC1C(CC(C1/C=C/C(CCC(=O)O)O)O)O	Prostaglandins and related compounds	201.0756807
F4-Neuroprostane (7-series)|C13819	377.2333245	-1	[M-H]-	HLOKCEDYFAXGRQ-UGCWMZKCSA-N	C22H34O5	CC/C=C\C/C=C\CC1C(CC(C1/C=C/C(C/C=C\CCC(=O)O)O)O)O	Medium-chain fatty acids	197.0991857
F4-Neuroprostane (7-series)|C13819	399.2153245	-1	[M+Na-2H]-	HLOKCEDYFAXGRQ-UGCWMZKCSA-N	C22H34O5	CC/C=C\C/C=C\CC1C(CC(C1/C=C/C(C/C=C\CCC(=O)O)O)O)O	Medium-chain fatty acids	198.9671212
F4-Neuroprostane (7-series)|C13819	423.2388245	-1	[M+HCOO]-	HLOKCEDYFAXGRQ-UGCWMZKCSA-N	C22H34O5	CC/C=C\C/C=C\CC1C(CC(C1/C=C/C(C/C=C\CCC(=O)O)O)O)O	Medium-chain fatty acids	201.1791833
1-Hexadecyl hexadecanoate|C13821	479.4833318	-1	[M-H]-	PXDJXZJSCPSGGI-UHFFFAOYSA-N	C32H64O2	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	Wax monoesters	230.2869338
1-Hexadecyl hexadecanoate|C13821	501.4653318	-1	[M+Na-2H]-	PXDJXZJSCPSGGI-UHFFFAOYSA-N	C32H64O2	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	Wax monoesters	233.0383868
1-Hexadecyl hexadecanoate|C13821	525.4888318	-1	[M+HCOO]-	PXDJXZJSCPSGGI-UHFFFAOYSA-N	C32H64O2	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	Wax monoesters	236.2171762
2S,3R-Didecanoyl-docosane-2,3-diol|C13822	649.6140118	-1	[M-H]-	HUAWYSBBXLTGLE-IOLBBIBUSA-N	C42H82O4	CCCCCCCCCCCCCCCCCCC[C@H]([C@H](C)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC	Fatty alcohol esters	262.4191016
2S,3R-Didecanoyl-docosane-2,3-diol|C13822	671.5960118	-1	[M+Na-2H]-	HUAWYSBBXLTGLE-IOLBBIBUSA-N	C42H82O4	CCCCCCCCCCCCCCCCCCC[C@H]([C@H](C)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC	Fatty alcohol esters	267.1646617
2S,3R-Didecanoyl-docosane-2,3-diol|C13822	695.6195118	-1	[M+HCOO]-	HUAWYSBBXLTGLE-IOLBBIBUSA-N	C42H82O4	CCCCCCCCCCCCCCCCCCC[C@H]([C@H](C)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC	Fatty alcohol esters	272.4869746
11-Undecanolactone|C13823	183.13903	-1	[M-H]-	MVOSYKNQRRHGKX-UHFFFAOYSA-N	C11H20O2	C1CCCCCOC(=O)CCCC1	Macrolides and analogues	147.342505
11-Undecanolactone|C13823	205.12103	-1	[M+Na-2H]-	MVOSYKNQRRHGKX-UHFFFAOYSA-N	C11H20O2	C1CCCCCOC(=O)CCCC1	Macrolides and analogues	148.3037286
11-Undecanolactone|C13823	229.14453	-1	[M+HCOO]-	MVOSYKNQRRHGKX-UHFFFAOYSA-N	C11H20O2	C1CCCCCOC(=O)CCCC1	Macrolides and analogues	149.4548514
R-L3|C13824	396.1517406	-1	[M-H]-	CGBANSGENFERAT-JOCHJYFZSA-N	C25H20FN3O	CN1C2=CC=CC=C2C(=N[C@@H](C1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5F	1,4-benzodiazepines	195.830892
R-L3|C13824	418.1337406	-1	[M+Na-2H]-	CGBANSGENFERAT-JOCHJYFZSA-N	C25H20FN3O	CN1C2=CC=CC=C2C(=N[C@@H](C1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5F	1,4-benzodiazepines	194.9461777
R-L3|C13824	442.1572406	-1	[M+HCOO]-	CGBANSGENFERAT-JOCHJYFZSA-N	C25H20FN3O	CN1C2=CC=CC=C2C(=N[C@@H](C1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5F	1,4-benzodiazepines	194.1338645
O-Hexanoyl-adnosine monophosphate|C13825	444.1289496	-1	[M-H]-	CTEJAJOBMJUFFB-RVXWVPLUSA-N	C16H24N5O8P	CCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-acylphosphoadenosines	194.6787827
O-Hexanoyl-adnosine monophosphate|C13825	466.1109496	-1	[M+Na-2H]-	CTEJAJOBMJUFFB-RVXWVPLUSA-N	C16H24N5O8P	CCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-acylphosphoadenosines	195.1306795
O-Hexanoyl-adnosine monophosphate|C13825	490.1344496	-1	[M+HCOO]-	CTEJAJOBMJUFFB-RVXWVPLUSA-N	C16H24N5O8P	CCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-acylphosphoadenosines	195.7724203
Retigabine|C13826	302.1310052	-1	[M-H]-	PCOBBVZJEWWZFR-UHFFFAOYSA-N	C16H18FN3O2	CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N	Phenylbenzamines	174.4037508
Retigabine|C13826	324.1130052	-1	[M+Na-2H]-	PCOBBVZJEWWZFR-UHFFFAOYSA-N	C16H18FN3O2	CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N	Phenylbenzamines	174.2056611
Retigabine|C13826	348.1365052	-1	[M+HCOO]-	PCOBBVZJEWWZFR-UHFFFAOYSA-N	C16H18FN3O2	CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N	Phenylbenzamines	174.1138845
Chloroform|C13827	116.9070831	-1	[M-H]-	HEDRZPFGACZZDS-UHFFFAOYSA-N	CHCl3	C(Cl)(Cl)Cl	Trihalomethanes	156.4718076
Chloroform|C13827	138.8890831	-1	[M+Na-2H]-	HEDRZPFGACZZDS-UHFFFAOYSA-N	CHCl3	C(Cl)(Cl)Cl	Trihalomethanes	163.3329274
Chloroform|C13827	162.9125831	-1	[M+HCOO]-	HEDRZPFGACZZDS-UHFFFAOYSA-N	CHCl3	C(Cl)(Cl)Cl	Trihalomethanes	170.8352037
8,11,14-Eicosatrienoylethanolamide|C13828	348.2907798	-1	[M-H]-	ULQWKETUACYZLI-QNEBEIHSSA-N	C22H39NO2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO	N-acylethanolamines	193.2890389
8,11,14-Eicosatrienoylethanolamide|C13828	370.2727798	-1	[M+Na-2H]-	ULQWKETUACYZLI-QNEBEIHSSA-N	C22H39NO2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO	N-acylethanolamines	195.674211
8,11,14-Eicosatrienoylethanolamide|C13828	394.2962798	-1	[M+HCOO]-	ULQWKETUACYZLI-QNEBEIHSSA-N	C22H39NO2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO	N-acylethanolamines	198.4544523
7,10,13,16-Docosatetraenoylethanolamine|C13829	374.3064299	-1	[M-H]-	FMVHVRYFQIXOAF-DOFZRALJSA-N	C24H41NO2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO	N-acylethanolamines	200.0349964
7,10,13,16-Docosatetraenoylethanolamine|C13829	396.2884299	-1	[M+Na-2H]-	FMVHVRYFQIXOAF-DOFZRALJSA-N	C24H41NO2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO	N-acylethanolamines	202.89113
7,10,13,16-Docosatetraenoylethanolamine|C13829	420.3119299	-1	[M+HCOO]-	FMVHVRYFQIXOAF-DOFZRALJSA-N	C24H41NO2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO	N-acylethanolamines	206.1893738
BMS 204352|C13830	358.0263192	-1	[M-H]-	ULYONBAOIMCNEH-HNNXBMFYSA-N	C16H10ClF4NO2	COC1=C(C=C(C=C1)Cl)[C@]2(C3=C(C=C(C=C3)C(F)(F)F)NC2=O)F	Indolines	169.8552156
BMS 204352|C13830	380.0083192	-1	[M+Na-2H]-	ULYONBAOIMCNEH-HNNXBMFYSA-N	C16H10ClF4NO2	COC1=C(C=C(C=C1)Cl)[C@]2(C3=C(C=C(C=C3)C(F)(F)F)NC2=O)F	Indolines	168.9229669
BMS 204352|C13830	404.0318192	-1	[M+HCOO]-	ULYONBAOIMCNEH-HNNXBMFYSA-N	C16H10ClF4NO2	COC1=C(C=C(C=C1)Cl)[C@]2(C3=C(C=C(C=C3)C(F)(F)F)NC2=O)F	Indolines	168.0424364
Dodecanamide|C13831	198.1863146	-1	[M-H]-	ILRSCQWREDREME-UHFFFAOYSA-N	C12H25NO	CCCCCCCCCCCC(=O)N	Fatty amides	153.9511803
Dodecanamide|C13831	220.1683146	-1	[M+Na-2H]-	ILRSCQWREDREME-UHFFFAOYSA-N	C12H25NO	CCCCCCCCCCCC(=O)N	Fatty amides	155.2360413
Dodecanamide|C13831	244.1918146	-1	[M+HCOO]-	ILRSCQWREDREME-UHFFFAOYSA-N	C12H25NO	CCCCCCCCCCCC(=O)N	Fatty amides	156.7559876
4Z,7Z,10Z-Octadecatrienenitrile|C13832	258.2227002	-1	[M-H]-	IZQMXCVZGSWCLH-ORZIMQNZSA-N	C18H29N	CCCCCCC/C=C\C/C=C\C/C=C\CCC#N	Nitriles	174.0937931
4Z,7Z,10Z-Octadecatrienenitrile|C13832	280.2047002	-1	[M+Na-2H]-	IZQMXCVZGSWCLH-ORZIMQNZSA-N	C18H29N	CCCCCCC/C=C\C/C=C\C/C=C\CCC#N	Nitriles	175.5386226
4Z,7Z,10Z-Octadecatrienenitrile|C13832	304.2282002	-1	[M+HCOO]-	IZQMXCVZGSWCLH-ORZIMQNZSA-N	C18H29N	CCCCCCC/C=C\C/C=C\C/C=C\CCC#N	Nitriles	177.2707793
NS 1619|C13833	361.0416969	-1	[M-H]-	YLFMCMWKHSDUCT-UHFFFAOYSA-N	C15H8F6N2O2	C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)O	Phenylbenzimidazoles	165.6173203
NS 1619|C13833	383.0236969	-1	[M+Na-2H]-	YLFMCMWKHSDUCT-UHFFFAOYSA-N	C15H8F6N2O2	C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)O	Phenylbenzimidazoles	164.0321357
NS 1619|C13833	407.0471969	-1	[M+HCOO]-	YLFMCMWKHSDUCT-UHFFFAOYSA-N	C15H8F6N2O2	C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)O	Phenylbenzimidazoles	162.4282996
Tridecane|C13834	183.2118011	-1	[M-H]-	IIYFAKIEWZDVMP-UHFFFAOYSA-N	C13H28	CCCCCCCCCCCCC	Alkanes	154.9339046
Tridecane|C13834	205.1938011	-1	[M+Na-2H]-	IIYFAKIEWZDVMP-UHFFFAOYSA-N	C13H28	CCCCCCCCCCCCC	Alkanes	156.5575547
Tridecane|C13834	229.2173011	-1	[M+HCOO]-	IIYFAKIEWZDVMP-UHFFFAOYSA-N	C13H28	CCCCCCCCCCCCC	Alkanes	158.4488926
NS 1608|C13835	329.03099	-1	[M-H]-	KRHJDJMOIKRPNN-UHFFFAOYSA-N	C14H10ClF3N2O2	C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC(=C2)Cl)O)C(F)(F)F	Trifluoromethylbenzenes	164.5346404
NS 1608|C13835	351.01299	-1	[M+Na-2H]-	KRHJDJMOIKRPNN-UHFFFAOYSA-N	C14H10ClF3N2O2	C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC(=C2)Cl)O)C(F)(F)F	Trifluoromethylbenzenes	163.7030343
NS 1608|C13835	375.03649	-1	[M+HCOO]-	KRHJDJMOIKRPNN-UHFFFAOYSA-N	C14H10ClF3N2O2	C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC(=C2)Cl)O)C(F)(F)F	Trifluoromethylbenzenes	162.9135613
CGS 7181|C13836	405.1067418	-1	[M-H]-	STDLAFOTNKYESJ-VLGSPTGOSA-N	C20H17F3N2O4	CCO/C(=C\1/C2=C(C=C(C=C2)C(F)(F)F)N(C1=O)C(=O)NC3=CC=C(C=C3)C)/O	NA	189.9740077
CGS 7181|C13836	427.0887418	-1	[M+Na-2H]-	STDLAFOTNKYESJ-VLGSPTGOSA-N	C20H17F3N2O4	CCO/C(=C\1/C2=C(C=C(C=C2)C(F)(F)F)N(C1=O)C(=O)NC3=CC=C(C=C3)C)/O	NA	189.382076
CGS 7181|C13836	451.1122418	-1	[M+HCOO]-	STDLAFOTNKYESJ-VLGSPTGOSA-N	C20H17F3N2O4	CCO/C(=C\1/C2=C(C=C(C=C2)C(F)(F)F)N(C1=O)C(=O)NC3=CC=C(C=C3)C)/O	NA	188.8814275
Dehydrosoyasaponin I|C13837	939.4958662	-1	[M-H]-	CROUPKILZUPLQA-ITVSDQETSA-N	C48H76O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	Triterpene saponins	251.7324068
Dehydrosoyasaponin I|C13837	961.4778662	-1	[M+Na-2H]-	CROUPKILZUPLQA-ITVSDQETSA-N	C48H76O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	Triterpene saponins	257.9391423
Dehydrosoyasaponin I|C13837	985.5013662	-1	[M+HCOO]-	CROUPKILZUPLQA-ITVSDQETSA-N	C48H76O18	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	Triterpene saponins	264.7425596
Lactobacillic acid|C13838	295.2642307	-1	[M-H]-	IJKRDVKGCQRKBI-ZWKOTPCHSA-N	C19H36O2	CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O	Medium-chain fatty acids	184.4272242
Lactobacillic acid|C13838	317.2462307	-1	[M+Na-2H]-	IJKRDVKGCQRKBI-ZWKOTPCHSA-N	C19H36O2	CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O	Medium-chain fatty acids	185.7400796
Lactobacillic acid|C13838	341.2697307	-1	[M+HCOO]-	IJKRDVKGCQRKBI-ZWKOTPCHSA-N	C19H36O2	CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O	Medium-chain fatty acids	187.337603
1-Ethyl-2-benzimidazolinone|C13840	161.072013	-1	[M-H]-	CXUCKELNYMZTRT-UHFFFAOYSA-N	C9H10N2O	CCN1C2=CC=CC=C2NC1=O	Benzimidazoles	133.9608906
1-Ethyl-2-benzimidazolinone|C13840	183.054013	-1	[M+Na-2H]-	CXUCKELNYMZTRT-UHFFFAOYSA-N	C9H10N2O	CCN1C2=CC=CC=C2NC1=O	Benzimidazoles	134.6230006
1-Ethyl-2-benzimidazolinone|C13840	207.077513	-1	[M+HCOO]-	CXUCKELNYMZTRT-UHFFFAOYSA-N	C9H10N2O	CCN1C2=CC=CC=C2NC1=O	Benzimidazoles	135.4184587
Zoxazolamine|C13841	167.0017405	-1	[M-H]-	YGCODSQDUUUKIV-UHFFFAOYSA-N	C7H5ClN2O	C1=CC2=C(C=C1Cl)N=C(O2)N	Benzoxazoles	129.621932
Zoxazolamine|C13841	188.9837405	-1	[M+Na-2H]-	YGCODSQDUUUKIV-UHFFFAOYSA-N	C7H5ClN2O	C1=CC2=C(C=C1Cl)N=C(O2)N	Benzoxazoles	130.5275301
Zoxazolamine|C13841	213.0072405	-1	[M+HCOO]-	YGCODSQDUUUKIV-UHFFFAOYSA-N	C7H5ClN2O	C1=CC2=C(C=C1Cl)N=C(O2)N	Benzoxazoles	131.5832903
alpha-Semegma mycolic acid|C13842	1122.1512	-1	[M-H]-	OTBHVUMGIGNBIY-FZQKJBIYSA-N	C77H150O3	CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)O)C(=O)O	Very long-chain fatty acids	77.70877386
alpha-Semegma mycolic acid|C13842	1144.1332	-1	[M+Na-2H]-	OTBHVUMGIGNBIY-FZQKJBIYSA-N	C77H150O3	CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)O)C(=O)O	Very long-chain fatty acids	76.13028676
alpha-Semegma mycolic acid|C13842	1168.1567	-1	[M+HCOO]-	OTBHVUMGIGNBIY-FZQKJBIYSA-N	C77H150O3	CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)O)C(=O)O	Very long-chain fatty acids	74.45102511
17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid|C13843	317.2121951	-1	[M-H]-	GPQVVJQEBXAKBJ-VDTDYMMTSA-N	C20H30O3	CC[C@H]1[C@H](O1)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	185.6979337
17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid|C13843	339.1941951	-1	[M+Na-2H]-	GPQVVJQEBXAKBJ-VDTDYMMTSA-N	C20H30O3	CC[C@H]1[C@H](O1)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	187.1731772
17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid|C13843	363.2176951	-1	[M+HCOO]-	GPQVVJQEBXAKBJ-VDTDYMMTSA-N	C20H30O3	CC[C@H]1[C@H](O1)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	188.9524237
DCEBIO|C13844	228.9940683	-1	[M-H]-	LKHRMULASXZCLG-UHFFFAOYSA-N	C9H8Cl2N2O	CCN1C2=CC(=C(C=C2NC1=O)Cl)Cl	Benzimidazoles	141.3002838
DCEBIO|C13844	250.9760683	-1	[M+Na-2H]-	LKHRMULASXZCLG-UHFFFAOYSA-N	C9H8Cl2N2O	CCN1C2=CC(=C(C=C2NC1=O)Cl)Cl	Benzimidazoles	141.4774322
DCEBIO|C13844	274.9995683	-1	[M+HCOO]-	LKHRMULASXZCLG-UHFFFAOYSA-N	C9H8Cl2N2O	CCN1C2=CC(=C(C=C2NC1=O)Cl)Cl	Benzimidazoles	141.7557964
1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol|C13845	640.5310103	-1	[M-H]-	XGMYKLVNSJNGSZ-AUYXYSRISA-N	C41H71NO4	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=C)C(C#N)OC(=O)CCCCCCC/C=C\CCCCCCCC	Type 1 cyanolipids	249.4098422
1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol|C13845	662.5130103	-1	[M+Na-2H]-	XGMYKLVNSJNGSZ-AUYXYSRISA-N	C41H71NO4	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=C)C(C#N)OC(=O)CCCCCCC/C=C\CCCCCCCC	Type 1 cyanolipids	255.4182583
1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol|C13845	686.5365103	-1	[M+HCOO]-	XGMYKLVNSJNGSZ-AUYXYSRISA-N	C41H71NO4	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=C)C(C#N)OC(=O)CCCCCCC/C=C\CCCCCCCC	Type 1 cyanolipids	262.0921554
Octadecanamide|C13846	282.2802151	-1	[M-H]-	LYRFLYHAGKPMFH-UHFFFAOYSA-N	C18H37NO	CCCCCCCCCCCCCCCCCC(=O)N	Carboximidic acids	178.9857621
Octadecanamide|C13846	304.2622151	-1	[M+Na-2H]-	LYRFLYHAGKPMFH-UHFFFAOYSA-N	C18H37NO	CCCCCCCCCCCCCCCCCC(=O)N	Carboximidic acids	180.211994
Octadecanamide|C13846	328.2857151	-1	[M+HCOO]-	LYRFLYHAGKPMFH-UHFFFAOYSA-N	C18H37NO	CCCCCCCCCCCCCCCCCC(=O)N	Carboximidic acids	181.7125587
CP 339818|C13847	303.186649	-1	[M-H]-	MMGAVKCAGQCFHS-UHFFFAOYSA-N	C21H24N2	CCCCCN=C1C=CN(C2=CC=CC=C12)CC3=CC=CC=C3	1-benzylquinolines	181.3410492
CP 339818|C13847	325.168649	-1	[M+Na-2H]-	MMGAVKCAGQCFHS-UHFFFAOYSA-N	C21H24N2	CCCCCN=C1C=CN(C2=CC=CC=C12)CC3=CC=CC=C3	1-benzylquinolines	181.1767056
CP 339818|C13847	349.192149	-1	[M+HCOO]-	MMGAVKCAGQCFHS-UHFFFAOYSA-N	C21H24N2	CCCCCN=C1C=CN(C2=CC=CC=C12)CC3=CC=CC=C3	1-benzylquinolines	181.1330815
UK 78282|C13848	428.2594796	-1	[M-H]-	WRTXEGOLODUQIE-UHFFFAOYSA-N	C29H35NO2	COC1=CC=C(C=C1)CCCN2CCC(CC2)COC(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	205.6251451
UK 78282|C13848	450.2414796	-1	[M+Na-2H]-	WRTXEGOLODUQIE-UHFFFAOYSA-N	C29H35NO2	COC1=CC=C(C=C1)CCCN2CCC(CC2)COC(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	206.4688767
UK 78282|C13848	474.2649796	-1	[M+HCOO]-	WRTXEGOLODUQIE-UHFFFAOYSA-N	C29H35NO2	COC1=CC=C(C=C1)CCCN2CCC(CC2)COC(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	207.5528432
Correolide|C13849	787.318236	-1	[M-H]-	VKDXHXWBOARFPD-IHWRNOMOSA-N	C40H52O16	CC([C@]12COC(=O)C=C[C@H]1[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@H]([C@@H]([C@@]5([C@]4(CC(=C)[C@@H]6[C@]5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C	Hydroxysteroids	256.2040666
Correolide|C13849	809.300236	-1	[M+Na-2H]-	VKDXHXWBOARFPD-IHWRNOMOSA-N	C40H52O16	CC([C@]12COC(=O)C=C[C@H]1[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@H]([C@@H]([C@@]5([C@]4(CC(=C)[C@@H]6[C@]5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C	Hydroxysteroids	260.9668204
Correolide|C13849	833.323736	-1	[M+HCOO]-	VKDXHXWBOARFPD-IHWRNOMOSA-N	C40H52O16	CC([C@]12COC(=O)C=C[C@H]1[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@H]([C@@H]([C@@]5([C@]4(CC(=C)[C@@H]6[C@]5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C	Hydroxysteroids	266.2650827
BRL 32872|C13851	572.2168785	-1	[M-H]-	CMKVOHIRMCFVBJ-UHFFFAOYSA-N	C29H36ClN3O7	CN(CCCN(C1=CC(=C(C=C1)OC)OC)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCC3=CC(=C(C=C3)OC)OC.Cl	Benzanilides	234.9280205
BRL 32872|C13851	594.1988785	-1	[M+Na-2H]-	CMKVOHIRMCFVBJ-UHFFFAOYSA-N	C29H36ClN3O7	CN(CCCN(C1=CC(=C(C=C1)OC)OC)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCC3=CC(=C(C=C3)OC)OC.Cl	Benzanilides	236.7844742
BRL 32872|C13851	618.2223785	-1	[M+HCOO]-	CMKVOHIRMCFVBJ-UHFFFAOYSA-N	C29H36ClN3O7	CN(CCCN(C1=CC(=C(C=C1)OC)OC)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCC3=CC(=C(C=C3)OC)OC.Cl	Benzanilides	238.9624172
Sipatrigine|C13852	370.0398287	-1	[M-H]-	PDOCBJADCWMDGL-UHFFFAOYSA-N	C15H16Cl3N5	CN1CCN(CC1)C2=NC=C(C(=N2)N)C3=CC(=CC(=C3Cl)Cl)Cl	N-arylpiperazines	179.6556105
Sipatrigine|C13852	392.0218287	-1	[M+Na-2H]-	PDOCBJADCWMDGL-UHFFFAOYSA-N	C15H16Cl3N5	CN1CCN(CC1)C2=NC=C(C(=N2)N)C3=CC(=CC(=C3Cl)Cl)Cl	N-arylpiperazines	179.4801838
Sipatrigine|C13852	416.0453287	-1	[M+HCOO]-	PDOCBJADCWMDGL-UHFFFAOYSA-N	C15H16Cl3N5	CN1CCN(CC1)C2=NC=C(C(=N2)N)C3=CC(=CC(=C3Cl)Cl)Cl	N-arylpiperazines	179.4207565
L 735821|C13853	462.0781324	-1	[M-H]-	BYULDQRRUINTAA-SWDTZWKESA-N	C25H19Cl2N3O2	CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)/C=C/C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4	N-acyl-alpha amino acids and derivatives	196.3068026
L 735821|C13853	484.0601324	-1	[M+Na-2H]-	BYULDQRRUINTAA-SWDTZWKESA-N	C25H19Cl2N3O2	CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)/C=C/C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4	N-acyl-alpha amino acids and derivatives	195.876906
L 735821|C13853	508.0836324	-1	[M+HCOO]-	BYULDQRRUINTAA-SWDTZWKESA-N	C25H19Cl2N3O2	CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)/C=C/C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4	N-acyl-alpha amino acids and derivatives	195.5687191
1-Dodecanoyl-sn-glycerol|C13854	273.2071097	-1	[M-H]-	ARIWANIATODDMH-AWEZNQCLSA-N	C15H30O4	CCCCCCCCCCCC(=O)OC[C@H](CO)O	1-monoacylglycerols	172.5083272
1-Dodecanoyl-sn-glycerol|C13854	295.1891097	-1	[M+Na-2H]-	ARIWANIATODDMH-AWEZNQCLSA-N	C15H30O4	CCCCCCCCCCCC(=O)OC[C@H](CO)O	1-monoacylglycerols	173.487424
1-Dodecanoyl-sn-glycerol|C13854	319.2126097	-1	[M+HCOO]-	ARIWANIATODDMH-AWEZNQCLSA-N	C15H30O4	CCCCCCCCCCCC(=O)OC[C@H](CO)O	1-monoacylglycerols	174.6980228
2-Arachidonoylglycerol|C13856	377.26971	-1	[M-H]-	RCRCTBLIHCHWDZ-DOFZRALJSA-N	C23H38O4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO	Endocannabinoids	197.5006729
2-Arachidonoylglycerol|C13856	399.25171	-1	[M+Na-2H]-	RCRCTBLIHCHWDZ-DOFZRALJSA-N	C23H38O4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO	Endocannabinoids	199.9959128
2-Arachidonoylglycerol|C13856	423.27521	-1	[M+HCOO]-	RCRCTBLIHCHWDZ-DOFZRALJSA-N	C23H38O4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO	Endocannabinoids	202.8968992
1-Arachidonoylglycerol|C13857	377.26971	-1	[M-H]-	DCPCOKIYJYGMDN-DOFZRALJSA-N	C23H38O4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CO)O	Monoacylglycerols	197.2904661
1-Arachidonoylglycerol|C13857	399.25171	-1	[M+Na-2H]-	DCPCOKIYJYGMDN-DOFZRALJSA-N	C23H38O4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CO)O	Monoacylglycerols	199.8316053
1-Arachidonoylglycerol|C13857	423.27521	-1	[M+HCOO]-	DCPCOKIYJYGMDN-DOFZRALJSA-N	C23H38O4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CO)O	Monoacylglycerols	202.7830468
1-O-Octadecyl-sn-glycerol|C13858	343.3217456	-1	[M-H]-	OGBUMNBNEWYMNJ-UHFFFAOYSA-N	C21H44O3	CCCCCCCCCCCCCCCCCCOCC(CO)O	Monoalkylglycerols	194.5474199
1-O-Octadecyl-sn-glycerol|C13858	365.3037456	-1	[M+Na-2H]-	OGBUMNBNEWYMNJ-UHFFFAOYSA-N	C21H44O3	CCCCCCCCCCCCCCCCCCOCC(CO)O	Monoalkylglycerols	196.1166314
1-O-Octadecyl-sn-glycerol|C13858	389.3272456	-1	[M+HCOO]-	OGBUMNBNEWYMNJ-UHFFFAOYSA-N	C21H44O3	CCCCCCCCCCCCCCCCCCOCC(CO)O	Monoalkylglycerols	198.0046766
1-O-Hexadecyl-sn-glycerol|C13859	315.2904455	-1	[M-H]-	OOWQBDFWEXAXPB-UHFFFAOYSA-N	C19H40O3	CCCCCCCCCCCCCCCCOCC(CO)O	Monoalkylglycerols	187.2888562
1-O-Hexadecyl-sn-glycerol|C13859	337.2724455	-1	[M+Na-2H]-	OOWQBDFWEXAXPB-UHFFFAOYSA-N	C19H40O3	CCCCCCCCCCCCCCCCOCC(CO)O	Monoalkylglycerols	188.5943481
1-O-Hexadecyl-sn-glycerol|C13859	361.2959455	-1	[M+HCOO]-	OOWQBDFWEXAXPB-UHFFFAOYSA-N	C19H40O3	CCCCCCCCCCCCCCCCOCC(CO)O	Monoalkylglycerols	190.1853652
1-O-Octadec-9-enyl glycerol|C13860	341.3060955	-1	[M-H]-	NRWMBHYHFFGEEC-KTKRTIGZSA-N	C21H42O3	CCCCCCCC/C=C\CCCCCCCCOCC(CO)O	Monoalkylglycerols	192.067651
1-O-Octadec-9-enyl glycerol|C13860	363.2880955	-1	[M+Na-2H]-	NRWMBHYHFFGEEC-KTKRTIGZSA-N	C21H42O3	CCCCCCCC/C=C\CCCCCCCCOCC(CO)O	Monoalkylglycerols	194.1248401
1-O-Octadec-9-enyl glycerol|C13860	387.3115955	-1	[M+HCOO]-	NRWMBHYHFFGEEC-KTKRTIGZSA-N	C21H42O3	CCCCCCCC/C=C\CCCCCCCCOCC(CO)O	Monoalkylglycerols	196.5448017
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol|C13861	593.5150259	-1	[M-H]-	YEJYLHKQOBOSCP-OZKTZCCCSA-N	C37H70O5	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacylglycerols	247.5317633
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol|C13861	615.4970259	-1	[M+Na-2H]-	YEJYLHKQOBOSCP-OZKTZCCCSA-N	C37H70O5	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacylglycerols	252.348462
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol|C13861	639.5205259	-1	[M+HCOO]-	YEJYLHKQOBOSCP-OZKTZCCCSA-N	C37H70O5	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacylglycerols	257.750786
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol|C13862	579.5357614	-1	[M-H]-	ZDRGKGZHXIWXJD-MEVCPPAWSA-N	C37H72O4	CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-alkyl,2-acylglycerols	247.5140957
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol|C13862	601.5177614	-1	[M+Na-2H]-	ZDRGKGZHXIWXJD-MEVCPPAWSA-N	C37H72O4	CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-alkyl,2-acylglycerols	252.1723989
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol|C13862	625.5412614	-1	[M+HCOO]-	ZDRGKGZHXIWXJD-MEVCPPAWSA-N	C37H72O4	CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-alkyl,2-acylglycerols	257.4058383
2,3-Di-O-phytanyl-sn-glycerol|C13863	651.6660474	-1	[M-H]-	ISDBCJSGCHUHFI-DHYROEPTSA-N	C43H88O3	CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C	Acyclic diterpenoids	230.3124783
2,3-Di-O-phytanyl-sn-glycerol|C13863	673.6480474	-1	[M+Na-2H]-	ISDBCJSGCHUHFI-DHYROEPTSA-N	C43H88O3	CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C	Acyclic diterpenoids	237.4550275
2,3-Di-O-phytanyl-sn-glycerol|C13863	697.6715474	-1	[M+HCOO]-	ISDBCJSGCHUHFI-DHYROEPTSA-N	C43H88O3	CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C	Acyclic diterpenoids	245.3571059
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol|C13864	549.4888111	-1	[M-H]-	JIVLVDABBQIAOL-RDUBIJJSSA-N	C35H66O4	CCCCCCCCCCCC/C=C\OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-(1Z-alkenyl),2-acyl-glycerols	236.9979051
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol|C13864	571.4708111	-1	[M+Na-2H]-	JIVLVDABBQIAOL-RDUBIJJSSA-N	C35H66O4	CCCCCCCCCCCC/C=C\OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-(1Z-alkenyl),2-acyl-glycerols	241.6618419
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol|C13864	595.4943111	-1	[M+HCOO]-	JIVLVDABBQIAOL-RDUBIJJSSA-N	C35H66O4	CCCCCCCCCCCC/C=C\OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-(1Z-alkenyl),2-acyl-glycerols	246.9092853
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol|C13867	899.6406205	-1	[M-H]-	MURVBZHSZNEGRB-PLSBLKJFSA-N	C57H88O8	CCCCC/C=C\C=C\C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC	Triacylglycerols	267.6016462
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol|C13867	921.6226205	-1	[M+Na-2H]-	MURVBZHSZNEGRB-PLSBLKJFSA-N	C57H88O8	CCCCC/C=C\C=C\C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC	Triacylglycerols	274.9664478
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol|C13867	945.6461205	-1	[M+HCOO]-	MURVBZHSZNEGRB-PLSBLKJFSA-N	C57H88O8	CCCCC/C=C\C=C\C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC	Triacylglycerols	282.99652
1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol|C13869	777.6977415	-1	[M-H]-	HBNALZRPCNRSPZ-UHFFFAOYSA-N	C49H94O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	Triacylglycerols	291.1187486
1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol|C13869	799.6797415	-1	[M+Na-2H]-	HBNALZRPCNRSPZ-UHFFFAOYSA-N	C49H94O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	Triacylglycerols	296.1332463
1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol|C13869	823.7032415	-1	[M+HCOO]-	HBNALZRPCNRSPZ-UHFFFAOYSA-N	C49H94O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	Triacylglycerols	301.706712
Tributyrin|C13870	301.1656388	-1	[M-H]-	UYXTWWCETRIEDR-UHFFFAOYSA-N	C15H26O6	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	Triacylglycerols	171.2787227
Tributyrin|C13870	323.1476388	-1	[M+Na-2H]-	UYXTWWCETRIEDR-UHFFFAOYSA-N	C15H26O6	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	Triacylglycerols	172.202099
Tributyrin|C13870	347.1711388	-1	[M+HCOO]-	UYXTWWCETRIEDR-UHFFFAOYSA-N	C15H26O6	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	Triacylglycerols	173.3317345
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol|C13871	773.5208992	-1	[M-H]-	QUZHZFAQJATMCA-VLTMIGNISA-N	C45H74O10	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC	1,2-diacyl-3-O-beta-D-galactosyl-sn-glycerols	266.502553
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol|C13871	795.5028992	-1	[M+Na-2H]-	QUZHZFAQJATMCA-VLTMIGNISA-N	C45H74O10	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC	1,2-diacyl-3-O-beta-D-galactosyl-sn-glycerols	273.3863905
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol|C13871	819.5263992	-1	[M+HCOO]-	QUZHZFAQJATMCA-VLTMIGNISA-N	C45H74O10	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC	1,2-diacyl-3-O-beta-D-galactosyl-sn-glycerols	280.9635609
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|C13875	759.5783309	-1	[M-H]-	WTJKGGKOPKCXLL-MRCUWXFGSA-O	C42H83NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylcholines	279.9164019
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|C13875	781.5603309	-1	[M+Na-2H]-	WTJKGGKOPKCXLL-MRCUWXFGSA-O	C42H83NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylcholines	284.4147573
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|C13875	805.5838309	-1	[M+HCOO]-	WTJKGGKOPKCXLL-MRCUWXFGSA-O	C42H83NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylcholines	289.3780032
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine|C13876	743.5834163	-1	[M-H]-	FZBQJTJKBOUFOT-MRCUWXFGSA-O	C42H83NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacyl-sn-glycerol-3(2'-trimethylaminoethyl)phosphonates	279.0154919
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine|C13876	765.5654163	-1	[M+Na-2H]-	FZBQJTJKBOUFOT-MRCUWXFGSA-O	C42H83NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacyl-sn-glycerol-3(2'-trimethylaminoethyl)phosphonates	283.2050776
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine|C13876	789.5889163	-1	[M+HCOO]-	FZBQJTJKBOUFOT-MRCUWXFGSA-O	C42H83NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacyl-sn-glycerol-3(2'-trimethylaminoethyl)phosphonates	287.8398649
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine|C13877	716.5235556	-1	[M-H]-	FHQVHHIBKUMWTI-ZCXUNETKSA-N	C39H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylethanolamines	269.3511964
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine|C13877	738.5055556	-1	[M+Na-2H]-	FHQVHHIBKUMWTI-ZCXUNETKSA-N	C39H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylethanolamines	274.9836281
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine|C13877	762.5290556	-1	[M+HCOO]-	FHQVHHIBKUMWTI-ZCXUNETKSA-N	C39H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylethanolamines	281.2395757
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine|C13878	700.528641	-1	[M-H]-	ITQDKQBSRNKQCX-ZCXUNETKSA-N	C39H76NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacyl-sn-glycerol-3(2'-aminoethyl)phosphonates	266.9484129
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine|C13878	722.510641	-1	[M+Na-2H]-	ITQDKQBSRNKQCX-ZCXUNETKSA-N	C39H76NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacyl-sn-glycerol-3(2'-aminoethyl)phosphonates	272.0894342
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine|C13878	746.534141	-1	[M+HCOO]-	ITQDKQBSRNKQCX-ZCXUNETKSA-N	C39H76NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacyl-sn-glycerol-3(2'-aminoethyl)phosphonates	277.8200208
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine|C13880	760.5133849	-1	[M-H]-	OIWCYIUQAVBPGV-VCRPNNHXSA-N	C40H76NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylserines	277.2163969
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine|C13880	782.4953849	-1	[M+Na-2H]-	OIWCYIUQAVBPGV-VCRPNNHXSA-N	C40H76NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylserines	282.9060524
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine|C13880	806.5188849	-1	[M+HCOO]-	OIWCYIUQAVBPGV-VCRPNNHXSA-N	C40H76NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylserines	289.2124332
Barium cation|C13881	136.8979472	-1	[M-H]-	XDFCIPNJCBUZJN-UHFFFAOYSA-N	Ba	[Ba+2]	NA	176.005694
Barium cation|C13881	158.8799472	-1	[M+Na-2H]-	XDFCIPNJCBUZJN-UHFFFAOYSA-N	Ba	[Ba+2]	NA	187.6680549
Barium cation|C13881	182.9034472	-1	[M+HCOO]-	XDFCIPNJCBUZJN-UHFFFAOYSA-N	Ba	[Ba+2]	NA	200.3713018
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol|C13883	747.5181359	-1	[M-H]-	PAZGBAOHGQRCBP-ZCXUNETKSA-N	C40H77O10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylglycerols	275.4902453
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol|C13883	769.5001359	-1	[M+Na-2H]-	PAZGBAOHGQRCBP-ZCXUNETKSA-N	C40H77O10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylglycerols	281.231415
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol|C13883	793.5236359	-1	[M+HCOO]-	PAZGBAOHGQRCBP-ZCXUNETKSA-N	C40H77O10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylglycerols	287.596503
Strontium cation|C13884	86.8983121	-1	[M-H]-	PWYYWQHXAPXYMF-UHFFFAOYSA-N	Sr	[Sr+2]	NA	149.3698399
Strontium cation|C13884	108.8803121	-1	[M+Na-2H]-	PWYYWQHXAPXYMF-UHFFFAOYSA-N	Sr	[Sr+2]	NA	161.0962046
Strontium cation|C13884	132.9038121	-1	[M+HCOO]-	PWYYWQHXAPXYMF-UHFFFAOYSA-N	Sr	[Sr+2]	NA	173.883103
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate|C13885	827.4844664	-1	[M-H]-	BKRKPWQBIFVASS-ZCXUNETKSA-N	C40H78O13P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylglycerophosphates	288.4107424
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate|C13885	849.4664664	-1	[M+Na-2H]-	BKRKPWQBIFVASS-ZCXUNETKSA-N	C40H78O13P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylglycerophosphates	294.513047
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate|C13885	873.4899664	-1	[M+HCOO]-	BKRKPWQBIFVASS-ZCXUNETKSA-N	C40H78O13P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylglycerophosphates	301.2432505
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo-inositol|C13888	835.5341799	-1	[M-H]-	PDLAMJKMOKWLAJ-NYKNLHKESA-N	C43H81O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylinositols	289.4681365
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo-inositol|C13888	857.5161799	-1	[M+Na-2H]-	PDLAMJKMOKWLAJ-NYKNLHKESA-N	C43H81O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylinositols	295.0066788
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo-inositol|C13888	881.5396799	-1	[M+HCOO]-	PDLAMJKMOKWLAJ-NYKNLHKESA-N	C43H81O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Phosphatidylinositols	301.1315843
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate|C13889	673.4813564	-1	[M-H]-	OPVZUEPSMJNLOM-ZCXUNETKSA-N	C37H71O8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacylglycerol-3-phosphates	259.7156178
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate|C13889	695.4633564	-1	[M+Na-2H]-	OPVZUEPSMJNLOM-ZCXUNETKSA-N	C37H71O8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacylglycerol-3-phosphates	265.081911
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate|C13889	719.4868564	-1	[M+HCOO]-	OPVZUEPSMJNLOM-ZCXUNETKSA-N	C37H71O8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-diacylglycerol-3-phosphates	271.0614667
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate|C13890	753.447687	-1	[M-H]-	KGPOTEGAEDLRDC-ZCXUNETKSA-N	C37H72O11P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Pyrophosphatidic acids	272.9716363
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate|C13890	775.429687	-1	[M+Na-2H]-	KGPOTEGAEDLRDC-ZCXUNETKSA-N	C37H72O11P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Pyrophosphatidic acids	278.6666471
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate|C13890	799.453187	-1	[M+HCOO]-	KGPOTEGAEDLRDC-ZCXUNETKSA-N	C37H72O11P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	Pyrophosphatidic acids	284.9808226
1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate|C13891	840.3817922	-1	[M-H]-	PTPPKXVNJJIECF-AWKWDUEESA-N	C36H65N3O15P2	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCC	CDP-diacylglycerols	276.8323555
1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate|C13891	862.3637922	-1	[M+Na-2H]-	PTPPKXVNJJIECF-AWKWDUEESA-N	C36H65N3O15P2	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCC	CDP-diacylglycerols	282.0363881
1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate|C13891	886.3872922	-1	[M+HCOO]-	PTPPKXVNJJIECF-AWKWDUEESA-N	C36H65N3O15P2	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCC	CDP-diacylglycerols	287.8035143
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate|C13892	978.5226429	-1	[M-H]-	FPQIENQTTUVFMM-DHTCHAQCSA-N	C46H83N3O15P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	CDP-diacylglycerols	301.5267377
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate|C13892	1000.504643	-1	[M+Na-2H]-	FPQIENQTTUVFMM-DHTCHAQCSA-N	C46H83N3O15P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	CDP-diacylglycerols	307.8412662
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate|C13892	1024.528143	-1	[M+HCOO]-	FPQIENQTTUVFMM-DHTCHAQCSA-N	C46H83N3O15P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	CDP-diacylglycerols	314.7429455
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|C13894	745.5990664	-1	[M-H]-	SIEDNCDNGMIKST-XDOYNYLZSA-O	C42H85NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-alkyl,2-acylglycero-3-phosphocholines	280.0753027
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|C13894	767.5810664	-1	[M+Na-2H]-	SIEDNCDNGMIKST-XDOYNYLZSA-O	C42H85NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-alkyl,2-acylglycero-3-phosphocholines	284.4894617
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|C13894	791.6045664	-1	[M+HCOO]-	SIEDNCDNGMIKST-XDOYNYLZSA-O	C42H85NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-alkyl,2-acylglycero-3-phosphocholines	289.36516
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|C13895	715.5521161	-1	[M-H]-	CDELFBJJHZJURR-BEDZKDRLSA-O	C40H79NO7P	CCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-(1Z-alkenyl),2-acyl-glycerophosphocholines	270.4191865
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|C13895	737.5341161	-1	[M+Na-2H]-	CDELFBJJHZJURR-BEDZKDRLSA-O	C40H79NO7P	CCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-(1Z-alkenyl),2-acyl-glycerophosphocholines	274.9640919
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|C13895	761.5576161	-1	[M+HCOO]-	CDELFBJJHZJURR-BEDZKDRLSA-O	C40H79NO7P	CCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	1-(1Z-alkenyl),2-acyl-glycerophosphocholines	279.9898489
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphocholine|C13898	664.3830989	-1	[M-H]-	URBBRAZIPCKXJD-GHVJWSGMSA-N	C32H60NO11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(/C=C/C(=O)O)O	Phosphatidylcholines	259.1961114
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphocholine|C13898	686.3650989	-1	[M+Na-2H]-	URBBRAZIPCKXJD-GHVJWSGMSA-N	C32H60NO11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(/C=C/C(=O)O)O	Phosphatidylcholines	262.6158113
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphocholine|C13898	710.3885989	-1	[M+HCOO]-	URBBRAZIPCKXJD-GHVJWSGMSA-N	C32H60NO11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(/C=C/C(=O)O)O	Phosphatidylcholines	266.4432386
1-Palmitoyl-2-(5-keto-6-octenedioyl)-sn-glycero-3-phosphocholine|C13900	662.3674488	-1	[M-H]-	PEZXEQJZQAVYCZ-GHVJWSGMSA-N	C32H58NO11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C(=O)O	Phosphatidylcholines	257.2641258
1-Palmitoyl-2-(5-keto-6-octenedioyl)-sn-glycero-3-phosphocholine|C13900	684.3494488	-1	[M+Na-2H]-	PEZXEQJZQAVYCZ-GHVJWSGMSA-N	C32H58NO11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C(=O)O	Phosphatidylcholines	260.7258105
1-Palmitoyl-2-(5-keto-6-octenedioyl)-sn-glycero-3-phosphocholine|C13900	708.3729488	-1	[M+HCOO]-	PEZXEQJZQAVYCZ-GHVJWSGMSA-N	C32H58NO11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C(=O)O	Phosphatidylcholines	264.5982712
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3-phosphocholine|C13901	648.3881842	-1	[M-H]-	LQATVQHXAXOSAU-XUTLUUPISA-N	C32H60NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(/C=C/C=O)O	Phosphatidylcholines	256.486674
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3-phosphocholine|C13901	670.3701842	-1	[M+Na-2H]-	LQATVQHXAXOSAU-XUTLUUPISA-N	C32H60NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(/C=C/C=O)O	Phosphatidylcholines	259.8450237
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3-phosphocholine|C13901	694.3936842	-1	[M+HCOO]-	LQATVQHXAXOSAU-XUTLUUPISA-N	C32H60NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(/C=C/C=O)O	Phosphatidylcholines	263.6081405
1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphocholine|C13902	646.3725342	-1	[M-H]-	VZSPQCMFLSGTPO-XUTLUUPISA-N	C32H58NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C=O	Phosphatidylcholines	254.5403626
1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphocholine|C13902	668.3545342	-1	[M+Na-2H]-	VZSPQCMFLSGTPO-XUTLUUPISA-N	C32H58NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C=O	Phosphatidylcholines	257.9411633
1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphocholine|C13902	692.3780342	-1	[M+HCOO]-	VZSPQCMFLSGTPO-XUTLUUPISA-N	C32H58NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C=O	Phosphatidylcholines	261.7498614
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine|C13903	480.3459254	-1	[M-H]-	VLBPIWYTPAXCFJ-UHFFFAOYSA-N	C24H52NO6P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	Monoalkylglycerophosphocholines	227.1595265
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine|C13903	502.3279254	-1	[M+Na-2H]-	VLBPIWYTPAXCFJ-UHFFFAOYSA-N	C24H52NO6P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	Monoalkylglycerophosphocholines	229.3445536
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine|C13903	526.3514254	-1	[M+HCOO]-	VLBPIWYTPAXCFJ-UHFFFAOYSA-N	C24H52NO6P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	Monoalkylglycerophosphocholines	231.8496738
Balofloxacin|C13906	388.1677847	-1	[M-H]-	MGQLHRYJBWGORO-LLVKDONJSA-N	C20H24FN3O4	CN[C@@H]1CCCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	Quinoline carboxylic acids	190.7159135
Balofloxacin|C13906	410.1497847	-1	[M+Na-2H]-	MGQLHRYJBWGORO-LLVKDONJSA-N	C20H24FN3O4	CN[C@@H]1CCCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	Quinoline carboxylic acids	190.8805497
Balofloxacin|C13906	434.1732847	-1	[M+HCOO]-	MGQLHRYJBWGORO-LLVKDONJSA-N	C20H24FN3O4	CN[C@@H]1CCCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	Quinoline carboxylic acids	191.2048177
OM-174|C13907	1133.627168	-1	[M-H]-	GOWLTLODGKPXMN-MWJFIXGVSA-N	C52H100N2O20P2	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)O)O	Acylaminosugars	382.7048191
OM-174|C13907	1155.609168	-1	[M+Na-2H]-	GOWLTLODGKPXMN-MWJFIXGVSA-N	C52H100N2O20P2	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)O)O	Acylaminosugars	388.146458
OM-174|C13907	1179.632668	-1	[M+HCOO]-	GOWLTLODGKPXMN-MWJFIXGVSA-N	C52H100N2O20P2	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)O)O	Acylaminosugars	394.0896406
Undecylenic acid|C13910	183.13903	-1	[M-H]-	FRPZMMHWLSIFAZ-UHFFFAOYSA-N	C11H20O2	C=CCCCCCCCCC(=O)O	Medium-chain fatty acids	148.8885695
Undecylenic acid|C13910	205.12103	-1	[M+Na-2H]-	FRPZMMHWLSIFAZ-UHFFFAOYSA-N	C11H20O2	C=CCCCCCCCCC(=O)O	Medium-chain fatty acids	150.3682144
Undecylenic acid|C13910	229.14453	-1	[M+HCOO]-	FRPZMMHWLSIFAZ-UHFFFAOYSA-N	C11H20O2	C=CCCCCCCCCC(=O)O	Medium-chain fatty acids	152.0895475
N,N-Dimethylsphing-4-enine|C13914	326.3064299	-1	[M-H]-	YRXOQXUDKDCXME-YIVRLKKSSA-N	C20H41NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N(C)C)O	1,2-aminoalcohols	189.365347
N,N-Dimethylsphing-4-enine|C13914	348.2884299	-1	[M+Na-2H]-	YRXOQXUDKDCXME-YIVRLKKSSA-N	C20H41NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N(C)C)O	1,2-aminoalcohols	191.3113917
N,N-Dimethylsphing-4-enine|C13914	372.3119299	-1	[M+HCOO]-	YRXOQXUDKDCXME-YIVRLKKSSA-N	C20H41NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N(C)C)O	1,2-aminoalcohols	193.6061628
Hexadecasphinganine|C13915	272.2594796	-1	[M-H]-	ZKLREJQHRKUJHD-JKSUJKDBSA-N	C16H35NO2	CCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	173.9148048
Hexadecasphinganine|C13915	294.2414796	-1	[M+Na-2H]-	ZKLREJQHRKUJHD-JKSUJKDBSA-N	C16H35NO2	CCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	174.8366368
Hexadecasphinganine|C13915	318.2649796	-1	[M+HCOO]-	ZKLREJQHRKUJHD-JKSUJKDBSA-N	C16H35NO2	CCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	175.9955551
N-(Tetradecanoyl)-sphing-4-enine|C13916	508.4734954	-1	[M-H]-	ZKRPGPZHULJLKJ-JHRQRACZSA-N	C32H63NO3	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O	Long-chain ceramides	233.2925533
N-(Tetradecanoyl)-sphing-4-enine|C13916	530.4554954	-1	[M+Na-2H]-	ZKRPGPZHULJLKJ-JHRQRACZSA-N	C32H63NO3	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O	Long-chain ceramides	236.6572599
N-(Tetradecanoyl)-sphing-4-enine|C13916	554.4789954	-1	[M+HCOO]-	ZKRPGPZHULJLKJ-JHRQRACZSA-N	C32H63NO3	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O	Long-chain ceramides	240.5034212
N-(30-(9Z,12Z-Octadecadienoyloxy)-tricontanoyl)-sphing-4-enine|C13918	1010.948477	-1	[M-H]-	CJKGLEVYDCRGBX-FQYIUYQHSA-N	C66H125NO5	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O	Ceramides	215.9368772
N-(30-(9Z,12Z-Octadecadienoyloxy)-tricontanoyl)-sphing-4-enine|C13918	1032.930477	-1	[M+Na-2H]-	CJKGLEVYDCRGBX-FQYIUYQHSA-N	C66H125NO5	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O	Ceramides	218.0111733
N-(30-(9Z,12Z-Octadecadienoyloxy)-tricontanoyl)-sphing-4-enine|C13918	1056.953977	-1	[M+HCOO]-	CJKGLEVYDCRGBX-FQYIUYQHSA-N	C66H125NO5	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O	Ceramides	220.288522
Argiotoxin 636|C13927	635.3998298	-1	[M-H]-	FTNICLJXPYLDAH-GOTSBHOMSA-N	C29H52N10O6	C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N	Resorcinols	243.7030734
Argiotoxin 636|C13927	657.3818298	-1	[M+Na-2H]-	FTNICLJXPYLDAH-GOTSBHOMSA-N	C29H52N10O6	C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N	Resorcinols	246.8677987
Argiotoxin 636|C13927	681.4053298	-1	[M+HCOO]-	FTNICLJXPYLDAH-GOTSBHOMSA-N	C29H52N10O6	C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N	Resorcinols	250.4602874
Argiotoxin 659|C13929	658.4158142	-1	[M-H]-	ONYMEUPDKAAGRV-UPVQGACJSA-N	C31H53N11O5	C1=CC2=C(C(=C1)O)C(=CN2)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N	Asparagine and derivatives	245.1239145
Argiotoxin 659|C13929	680.3978142	-1	[M+Na-2H]-	ONYMEUPDKAAGRV-UPVQGACJSA-N	C31H53N11O5	C1=CC2=C(C(=C1)O)C(=CN2)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N	Asparagine and derivatives	248.6720174
Argiotoxin 659|C13929	704.4213142	-1	[M+HCOO]-	ONYMEUPDKAAGRV-UPVQGACJSA-N	C31H53N11O5	C1=CC2=C(C(=C1)O)C(=CN2)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N	Asparagine and derivatives	252.6766329
JSTX-3|C13931	564.3514826	-1	[M-H]-	SJLRBGDPTALRDM-QFIPXVFZSA-N	C27H47N7O6	C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN	Resorcinols	227.211376
JSTX-3|C13931	586.3334826	-1	[M+Na-2H]-	SJLRBGDPTALRDM-QFIPXVFZSA-N	C27H47N7O6	C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN	Resorcinols	229.899098
JSTX-3|C13931	610.3569826	-1	[M+HCOO]-	SJLRBGDPTALRDM-QFIPXVFZSA-N	C27H47N7O6	C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN	Resorcinols	232.9816938
Ruthenium red|C13932	784.8803809	-1	[M-H]-	KRRAVWBLPHFPGM-UHFFFAOYSA-H	Cl6H42N14O2Ru3	N.N.N.N.N.N.N.N.N.N.N.N.N.N.[O-2].[O-2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru].[Ru].[Ru]	NA	766.7645137
Ruthenium red|C13932	806.8623809	-1	[M+Na-2H]-	KRRAVWBLPHFPGM-UHFFFAOYSA-H	Cl6H42N14O2Ru3	N.N.N.N.N.N.N.N.N.N.N.N.N.N.[O-2].[O-2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru].[Ru].[Ru]	NA	775.9595422
Ruthenium red|C13932	830.8858809	-1	[M+HCOO]-	KRRAVWBLPHFPGM-UHFFFAOYSA-H	Cl6H42N14O2Ru3	N.N.N.N.N.N.N.N.N.N.N.N.N.N.[O-2].[O-2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru].[Ru].[Ru]	NA	785.8134056
2-Oxodecanoic acid|C13945	185.1182946	-1	[M-H]-	JBFDBSZCFDASAE-UHFFFAOYSA-N	C10H18O3	CCCCCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	145.8354817
2-Oxodecanoic acid|C13945	207.1002946	-1	[M+Na-2H]-	JBFDBSZCFDASAE-UHFFFAOYSA-N	C10H18O3	CCCCCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	147.1791357
2-Oxodecanoic acid|C13945	231.1237946	-1	[M+HCOO]-	JBFDBSZCFDASAE-UHFFFAOYSA-N	C10H18O3	CCCCCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	148.7467525
2-Methoxy-6Z-hexadecenoic acid|C13946	283.2278451	-1	[M-H]-	KGJRSNOTKLROQM-QXMHVHEDSA-N	C17H32O3	CCCCCCCCC/C=C\CCCC(C(=O)O)OC	Long-chain fatty acids	177.2720724
2-Methoxy-6Z-hexadecenoic acid|C13946	305.2098451	-1	[M+Na-2H]-	KGJRSNOTKLROQM-QXMHVHEDSA-N	C17H32O3	CCCCCCCCC/C=C\CCCC(C(=O)O)OC	Long-chain fatty acids	178.6969264
2-Methoxy-6Z-hexadecenoic acid|C13946	329.2333451	-1	[M+HCOO]-	KGJRSNOTKLROQM-QXMHVHEDSA-N	C17H32O3	CCCCCCCCC/C=C\CCCC(C(=O)O)OC	Long-chain fatty acids	180.4065571
2-Methoxyhexadecanoic acid|C13947	285.2434952	-1	[M-H]-	YNBIUHDYZWCBSF-UHFFFAOYSA-N	C17H34O3	CCCCCCCCCCCCCCC(C(=O)O)OC	Long-chain fatty acids	177.7875845
2-Methoxyhexadecanoic acid|C13947	307.2254952	-1	[M+Na-2H]-	YNBIUHDYZWCBSF-UHFFFAOYSA-N	C17H34O3	CCCCCCCCCCCCCCC(C(=O)O)OC	Long-chain fatty acids	178.9600309
2-Methoxyhexadecanoic acid|C13947	331.2489952	-1	[M+HCOO]-	YNBIUHDYZWCBSF-UHFFFAOYSA-N	C17H34O3	CCCCCCCCCCCCCCC(C(=O)O)OC	Long-chain fatty acids	180.3952366
16-Fluorohexadecanoic acid|C13948	273.2235087	-1	[M-H]-	PNNLLDRVJFDXNL-UHFFFAOYSA-N	C16H31FO2	C(CCCCCCCC(=O)O)CCCCCCCF	Long-chain fatty acids	173.7700783
16-Fluorohexadecanoic acid|C13948	295.2055087	-1	[M+Na-2H]-	PNNLLDRVJFDXNL-UHFFFAOYSA-N	C16H31FO2	C(CCCCCCCC(=O)O)CCCCCCCF	Long-chain fatty acids	174.9304899
16-Fluorohexadecanoic acid|C13948	319.2290087	-1	[M+HCOO]-	PNNLLDRVJFDXNL-UHFFFAOYSA-N	C16H31FO2	C(CCCCCCCC(=O)O)CCCCCCCF	Long-chain fatty acids	176.3487626
9-Chloro-10-hydroxyhexadecanoic acid|C13949	305.1888728	-1	[M-H]-	YTOQELMVXKVDDX-UHFFFAOYSA-N	C16H31ClO3	CCCCCCC(C(CCCCCCCC(=O)O)Cl)O	Long-chain fatty acids	179.655773
9-Chloro-10-hydroxyhexadecanoic acid|C13949	327.1708728	-1	[M+Na-2H]-	YTOQELMVXKVDDX-UHFFFAOYSA-N	C16H31ClO3	CCCCCCC(C(CCCCCCCC(=O)O)Cl)O	Long-chain fatty acids	181.0272956
9-Chloro-10-hydroxyhexadecanoic acid|C13949	351.1943728	-1	[M+HCOO]-	YTOQELMVXKVDDX-UHFFFAOYSA-N	C16H31ClO3	CCCCCCC(C(CCCCCCCC(=O)O)Cl)O	Long-chain fatty acids	182.6786933
12-Nitrolinoleic acid|C13958	324.2180087	-1	[M-H]-	ZYFTUIURWQWFKQ-QIAGQCQHSA-N	C18H31NO4	CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)/[N+](=O)[O-]	Lineolic acids and derivatives	185.8065187
12-Nitrolinoleic acid|C13958	346.2000087	-1	[M+Na-2H]-	ZYFTUIURWQWFKQ-QIAGQCQHSA-N	C18H31NO4	CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)/[N+](=O)[O-]	Lineolic acids and derivatives	187.372888
12-Nitrolinoleic acid|C13958	370.2235087	-1	[M+HCOO]-	ZYFTUIURWQWFKQ-QIAGQCQHSA-N	C18H31NO4	CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)/[N+](=O)[O-]	Lineolic acids and derivatives	189.2468814
Chloramphenicol sodium succinate|C13962	443.0030152	-1	[M-H]-	RPLOPBHEZLFENN-HTMVYDOJSA-M	C15H15Cl2N2NaO8	C1=CC(=CC=C1[C@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)O)[N+](=O)[O-].[Na+]	NA	184.8919845
Chloramphenicol sodium succinate|C13962	464.9850152	-1	[M+Na-2H]-	RPLOPBHEZLFENN-HTMVYDOJSA-M	C15H15Cl2N2NaO8	C1=CC(=CC=C1[C@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)O)[N+](=O)[O-].[Na+]	NA	185.4135359
Chloramphenicol sodium succinate|C13962	489.0085152	-1	[M+HCOO]-	RPLOPBHEZLFENN-HTMVYDOJSA-M	C15H15Cl2N2NaO8	C1=CC(=CC=C1[C@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)O)[N+](=O)[O-].[Na+]	NA	186.1231874
Mevastatin|C13963	389.2333245	-1	[M-H]-	AJLFOPYRIVGYMJ-INTXDZFKSA-N	C23H34O5	CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O	Delta valerolactones	197.8670642
Mevastatin|C13963	411.2153245	-1	[M+Na-2H]-	AJLFOPYRIVGYMJ-INTXDZFKSA-N	C23H34O5	CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O	Delta valerolactones	198.920261
Mevastatin|C13963	435.2388245	-1	[M+HCOO]-	AJLFOPYRIVGYMJ-INTXDZFKSA-N	C23H34O5	CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O	Delta valerolactones	200.2299273
Fosfomycin calcium|C13964	174.9478363	-1	[M-H]-	YMZJBJPWTXJQMR-LJUKVTEVSA-L	C3H5CaO4P	C[C@H]1[C@H](O1)P(=O)([O-])[O-].[Ca+2]	NA	123.0992623
Fosfomycin calcium|C13964	196.9298363	-1	[M+Na-2H]-	YMZJBJPWTXJQMR-LJUKVTEVSA-L	C3H5CaO4P	C[C@H]1[C@H](O1)P(=O)([O-])[O-].[Ca+2]	NA	125.7256188
Fosfomycin calcium|C13964	220.9533363	-1	[M+HCOO]-	YMZJBJPWTXJQMR-LJUKVTEVSA-L	C3H5CaO4P	C[C@H]1[C@H](O1)P(=O)([O-])[O-].[Ca+2]	NA	128.6405253
Carbenicillin sodium|C13967	421.0451459	-1	[M-H]-	RTYJTGSCYUUYAL-YCAHSCEMSA-L	C17H16N2Na2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	NA	180.9910017
Carbenicillin sodium|C13967	443.0271459	-1	[M+Na-2H]-	RTYJTGSCYUUYAL-YCAHSCEMSA-L	C17H16N2Na2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	NA	181.1196436
Carbenicillin sodium|C13967	467.0506459	-1	[M+HCOO]-	RTYJTGSCYUUYAL-YCAHSCEMSA-L	C17H16N2Na2O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	NA	181.3974915
Cefamandole sodium|C13968	483.0526541	-1	[M-H]-	OJMNTWPPFNMOCJ-CFOLLTDRSA-M	C18H17N6NaO5S2	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)[O-].[Na+]	NA	192.5018087
Cefamandole sodium|C13968	505.0346541	-1	[M+Na-2H]-	OJMNTWPPFNMOCJ-CFOLLTDRSA-M	C18H17N6NaO5S2	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)[O-].[Na+]	NA	192.8978381
Cefamandole sodium|C13968	529.0581541	-1	[M+HCOO]-	OJMNTWPPFNMOCJ-CFOLLTDRSA-M	C18H17N6NaO5S2	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)[O-].[Na+]	NA	193.4766241
Methicillin sodium|C13973	419.0894165	-1	[M-H]-	NRZPASQBOYNGHR-HWROMZCQSA-M	C17H21N2NaO7S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)[O-])C.O.[Na+]	NA	187.8286573
Methicillin sodium|C13973	441.0714165	-1	[M+Na-2H]-	NRZPASQBOYNGHR-HWROMZCQSA-M	C17H21N2NaO7S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)[O-])C.O.[Na+]	NA	188.356827
Methicillin sodium|C13973	465.0949165	-1	[M+HCOO]-	NRZPASQBOYNGHR-HWROMZCQSA-M	C17H21N2NaO7S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)[O-])C.O.[Na+]	NA	189.0692285
Vincristine sulfate|C13974	921.359724	-1	[M-H]-	AQTQHPDCURKLKT-JKDPCDLQSA-N	C46H58N4O14S	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	Vinca alkaloids	257.3918995
Vincristine sulfate|C13974	943.341724	-1	[M+Na-2H]-	AQTQHPDCURKLKT-JKDPCDLQSA-N	C46H58N4O14S	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	Vinca alkaloids	263.0797017
Vincristine sulfate|C13974	967.365224	-1	[M+HCOO]-	AQTQHPDCURKLKT-JKDPCDLQSA-N	C46H58N4O14S	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	Vinca alkaloids	269.3411739
Carfecillin sodium|C13976	475.0945018	-1	[M-H]-	JXSBZDNBNJTHBJ-JPZUGYNPSA-M	C23H21N2NaO6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)[O-])C.[Na+]	NA	197.0599237
Carfecillin sodium|C13976	497.0765018	-1	[M+Na-2H]-	JXSBZDNBNJTHBJ-JPZUGYNPSA-M	C23H21N2NaO6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)[O-])C.[Na+]	NA	197.5641139
Carfecillin sodium|C13976	521.1000018	-1	[M+HCOO]-	JXSBZDNBNJTHBJ-JPZUGYNPSA-M	C23H21N2NaO6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)[O-])C.[Na+]	NA	198.2617444
Talampicillin hydrochloride|C13978	516.1001344	-1	[M-H]-	PAZSYTCTHYSIAO-WVFSJLEKSA-N	C24H24ClN3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C.Cl	Penicillins	208.8020057
Talampicillin hydrochloride|C13978	538.0821344	-1	[M+Na-2H]-	PAZSYTCTHYSIAO-WVFSJLEKSA-N	C24H24ClN3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C.Cl	Penicillins	209.8428757
Talampicillin hydrochloride|C13978	562.1056344	-1	[M+HCOO]-	PAZSYTCTHYSIAO-WVFSJLEKSA-N	C24H24ClN3O6S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C.Cl	Penicillins	211.1277448
Hetacillin potassium|C13980	426.089509	-1	[M-H]-	QRSPJBLLJXVPDD-XFAPPKAWSA-M	C19H22KN3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[K+]	NA	189.012016
Hetacillin potassium|C13980	448.071509	-1	[M+Na-2H]-	QRSPJBLLJXVPDD-XFAPPKAWSA-M	C19H22KN3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[K+]	NA	189.3878808
Hetacillin potassium|C13980	472.095009	-1	[M+HCOO]-	QRSPJBLLJXVPDD-XFAPPKAWSA-M	C19H22KN3O4S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[K+]	NA	189.9397772
Ciprofloxacin hydrochloride|C13993	384.1131622	-1	[M-H]-	ARPUHYJMCVWYCZ-UHFFFAOYSA-N	C17H21ClFN3O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.O.Cl	Quinoline carboxylic acids	185.2618333
Ciprofloxacin hydrochloride|C13993	406.0951622	-1	[M+Na-2H]-	ARPUHYJMCVWYCZ-UHFFFAOYSA-N	C17H21ClFN3O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.O.Cl	Quinoline carboxylic acids	185.619448
Ciprofloxacin hydrochloride|C13993	430.1186622	-1	[M+HCOO]-	ARPUHYJMCVWYCZ-UHFFFAOYSA-N	C17H21ClFN3O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.O.Cl	Quinoline carboxylic acids	186.1478532
Sulbactam sodium|C14001	254.0104378	-1	[M-H]-	NKZMPZCWBSWAOX-IBTYICNHSA-M	C8H10NNaO5S	CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])C.[Na+]	NA	143.1781579
Sulbactam sodium|C14001	275.9924378	-1	[M+Na-2H]-	NKZMPZCWBSWAOX-IBTYICNHSA-M	C8H10NNaO5S	CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])C.[Na+]	NA	143.5225063
Sulbactam sodium|C14001	300.0159378	-1	[M+HCOO]-	NKZMPZCWBSWAOX-IBTYICNHSA-M	C8H10NNaO5S	CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])C.[Na+]	NA	143.9855692
Lincomycin hydrochloride|C14002	459.1937005	-1	[M-H]-	LFZGYTBWUHCAKF-DCNJEFSFSA-N	C18H37ClN2O7S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O.O.Cl	NA	204.312754
Lincomycin hydrochloride|C14002	481.1757005	-1	[M+Na-2H]-	LFZGYTBWUHCAKF-DCNJEFSFSA-N	C18H37ClN2O7S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O.O.Cl	NA	206.2172253
Lincomycin hydrochloride|C14002	505.1992005	-1	[M+HCOO]-	LFZGYTBWUHCAKF-DCNJEFSFSA-N	C18H37ClN2O7S	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O.O.Cl	NA	208.4465547
Cefotetan disodium|C14007	617.9587331	-1	[M-H]-	ZQQALMSFFARWPK-ZTQQJVKJSA-L	C17H15N7Na2O8S4	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-].[Na+].[Na+]	NA	198.9366319
Cefotetan disodium|C14007	639.9407331	-1	[M+Na-2H]-	ZQQALMSFFARWPK-ZTQQJVKJSA-L	C17H15N7Na2O8S4	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-].[Na+].[Na+]	NA	200.0496468
Cefotetan disodium|C14007	663.9642331	-1	[M+HCOO]-	ZQQALMSFFARWPK-ZTQQJVKJSA-L	C17H15N7Na2O8S4	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-].[Na+].[Na+]	NA	201.4023791
Sodium cloxacillin monohydrate|C14010	474.0507784	-1	[M-H]-	KCUWTKOTPIUBRI-VICXVTCVSA-M	C19H19ClN3NaO6S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].O.[Na+]	NA	198.579552
Sodium cloxacillin monohydrate|C14010	496.0327784	-1	[M+Na-2H]-	KCUWTKOTPIUBRI-VICXVTCVSA-M	C19H19ClN3NaO6S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].O.[Na+]	NA	199.3020323
Sodium cloxacillin monohydrate|C14010	520.0562784	-1	[M+HCOO]-	KCUWTKOTPIUBRI-VICXVTCVSA-M	C19H19ClN3NaO6S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].O.[Na+]	NA	200.2382097
Diphenhydramine salicylate|C14015	392.1867086	-1	[M-H]-	RTSZUSOHOIFYSY-UHFFFAOYSA-N	C24H27NO4	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C(C(=C1)C(=O)O)O	Diphenylmethanes	199.3173522
Diphenhydramine salicylate|C14015	414.1687086	-1	[M+Na-2H]-	RTSZUSOHOIFYSY-UHFFFAOYSA-N	C24H27NO4	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C(C(=C1)C(=O)O)O	Diphenylmethanes	199.2827995
Diphenhydramine salicylate|C14015	438.1922086	-1	[M+HCOO]-	RTSZUSOHOIFYSY-UHFFFAOYSA-N	C24H27NO4	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C(C(=C1)C(=O)O)O	Diphenylmethanes	199.3948045
Ticarcillin disodium|C14021	427.0015668	-1	[M-H]-	ZBBCUBMBMZNEME-QBGWIPKPSA-L	C15H14N2Na2O6S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	NA	177.2044377
Ticarcillin disodium|C14021	448.9835668	-1	[M+Na-2H]-	ZBBCUBMBMZNEME-QBGWIPKPSA-L	C15H14N2Na2O6S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	NA	177.3057825
Ticarcillin disodium|C14021	473.0070668	-1	[M+HCOO]-	ZBBCUBMBMZNEME-QBGWIPKPSA-L	C15H14N2Na2O6S2	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	NA	177.5489329
Trimipramine maleate|C14029	409.2132577	-1	[M-H]-	YDGHCKHAXOUQOS-BTJKTKAUSA-N	C24H30N2O4	CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C.C(=C\C(=O)O)\C(=O)O	Dibenzazepines	204.9246336
Trimipramine maleate|C14029	431.1952577	-1	[M+Na-2H]-	YDGHCKHAXOUQOS-BTJKTKAUSA-N	C24H30N2O4	CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C.C(=C\C(=O)O)\C(=O)O	Dibenzazepines	205.4510864
Trimipramine maleate|C14029	455.2187577	-1	[M+HCOO]-	YDGHCKHAXOUQOS-BTJKTKAUSA-N	C24H30N2O4	CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C.C(=C\C(=O)O)\C(=O)O	Dibenzazepines	206.1792689
Piperacillin|C14034	516.1558194	-1	[M-H]-	IVBHGBMCVLDMKU-GXNBUGAJSA-N	C23H27N5O7S	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Peptides	206.6121552
Piperacillin|C14034	538.1378194	-1	[M+Na-2H]-	IVBHGBMCVLDMKU-GXNBUGAJSA-N	C23H27N5O7S	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Peptides	207.8093551
Piperacillin|C14034	562.1613194	-1	[M+HCOO]-	IVBHGBMCVLDMKU-GXNBUGAJSA-N	C23H27N5O7S	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	Peptides	209.2651202
1,1-Dichloroethylene|C14039	94.94605544	-1	[M-H]-	LGXVIGDEPROXKC-UHFFFAOYSA-N	C2H2Cl2	C=C(Cl)Cl	Ketene acetals	148.6425152
1,1-Dichloroethylene|C14039	116.9280554	-1	[M+Na-2H]-	LGXVIGDEPROXKC-UHFFFAOYSA-N	C2H2Cl2	C=C(Cl)Cl	Ketene acetals	155.418112
1,1-Dichloroethylene|C14039	140.9515554	-1	[M+HCOO]-	LGXVIGDEPROXKC-UHFFFAOYSA-N	C2H2Cl2	C=C(Cl)Cl	Ketene acetals	162.8321824
1-Nitronaphthalene|C14040	172.0403785	-1	[M-H]-	RJKGJBPXVHTNJL-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]	Nitronaphthalenes	131.1888662
1-Nitronaphthalene|C14040	194.0223785	-1	[M+Na-2H]-	RJKGJBPXVHTNJL-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]	Nitronaphthalenes	131.2421861
1-Nitronaphthalene|C14040	218.0458785	-1	[M+HCOO]-	RJKGJBPXVHTNJL-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]	Nitronaphthalenes	131.3776734
Sodium iodide|C14042	148.8869423	-1	[M-H]-	FVAUCKIRQBBSSJ-UHFFFAOYSA-M	INa	[Na+].[I-]	NA	189.6806136
Sodium iodide|C14042	170.8689423	-1	[M+Na-2H]-	FVAUCKIRQBBSSJ-UHFFFAOYSA-M	INa	[Na+].[I-]	NA	201.4207648
Sodium iodide|C14042	194.8924423	-1	[M+HCOO]-	FVAUCKIRQBBSSJ-UHFFFAOYSA-M	INa	[Na+].[I-]	NA	214.2080876
ML-236C|C14043	289.1808949	-1	[M-H]-	NXIASLUNMKAUTN-WFKFIOEPSA-N	C18H26O3	C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O	Delta valerolactones	179.0118322
ML-236C|C14043	311.1628949	-1	[M+Na-2H]-	NXIASLUNMKAUTN-WFKFIOEPSA-N	C18H26O3	C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O	Delta valerolactones	179.2341705
ML-236C|C14043	335.1863949	-1	[M+HCOO]-	NXIASLUNMKAUTN-WFKFIOEPSA-N	C18H26O3	C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O	Delta valerolactones	179.6167705
C25-Allenic-apo-aldehyde|C14044	381.2434952	-1	[M-H]-	MFDUGTOOXGORRX-ZROAIIAPSA-N	C25H34O3	C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O	Diterpenoids	199.2297534
C25-Allenic-apo-aldehyde|C14044	403.2254952	-1	[M+Na-2H]-	MFDUGTOOXGORRX-ZROAIIAPSA-N	C25H34O3	C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O	Diterpenoids	200.6598778
C25-Allenic-apo-aldehyde|C14044	427.2489952	-1	[M+HCOO]-	MFDUGTOOXGORRX-ZROAIIAPSA-N	C25H34O3	C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O	Diterpenoids	202.3941511
C25-Epoxy-apo-aldehyde|C14045	381.2434952	-1	[M-H]-	CAXVJDRXJFKYQP-LKODNMENSA-N	C25H34O3	C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C	Diterpenoids	200.4255581
C25-Epoxy-apo-aldehyde|C14045	403.2254952	-1	[M+Na-2H]-	CAXVJDRXJFKYQP-LKODNMENSA-N	C25H34O3	C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C	Diterpenoids	201.7337221
C25-Epoxy-apo-aldehyde|C14045	427.2489952	-1	[M+HCOO]-	CAXVJDRXJFKYQP-LKODNMENSA-N	C25H34O3	C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C	Diterpenoids	203.3352509
Glycyrrhizinate dipotassium|C14049	897.3082497	-1	[M-H]-	BIVBRWYINDPWKA-VLQRKCJKSA-L	C42H60K2O16	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)O.[K+].[K+]	NA	266.2086875
Glycyrrhizinate dipotassium|C14049	919.2902497	-1	[M+Na-2H]-	BIVBRWYINDPWKA-VLQRKCJKSA-L	C42H60K2O16	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)O.[K+].[K+]	NA	271.8117785
Glycyrrhizinate dipotassium|C14049	943.3137497	-1	[M+HCOO]-	BIVBRWYINDPWKA-VLQRKCJKSA-L	C42H60K2O16	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)O.[K+].[K+]	NA	277.9901535
9,10-Dihydroergocornine methanesulfonate|C14053	658.2915848	-1	[M-H]-	UOOWRCRLTSXSAV-GSZJWLEYSA-N	C32H45N5O8S	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	Ergopeptines	226.3444021
9,10-Dihydroergocornine methanesulfonate|C14053	680.2735848	-1	[M+Na-2H]-	UOOWRCRLTSXSAV-GSZJWLEYSA-N	C32H45N5O8S	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	Ergopeptines	229.3789011
9,10-Dihydroergocornine methanesulfonate|C14053	704.2970848	-1	[M+HCOO]-	UOOWRCRLTSXSAV-GSZJWLEYSA-N	C32H45N5O8S	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	Ergopeptines	232.8274108
Dihydro-beta-ergocryptine mesylate|C14054	672.3072348	-1	[M-H]-	YKEUOHBRJUALFI-ILSKZLILSA-N	C33H47N5O8S	CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	Ergopeptines	226.3450076
Dihydro-beta-ergocryptine mesylate|C14054	694.2892348	-1	[M+Na-2H]-	YKEUOHBRJUALFI-ILSKZLILSA-N	C33H47N5O8S	CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	Ergopeptines	229.6109701
Dihydro-beta-ergocryptine mesylate|C14054	718.3127348	-1	[M+HCOO]-	YKEUOHBRJUALFI-ILSKZLILSA-N	C33H47N5O8S	CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	Ergopeptines	233.3086735
Leucomycin A1|C14056	784.4488564	-1	[M-H]-	IEMDOFXTVAPVLX-YWQHLDGFSA-N	C40H67NO14	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	258.2009054
Leucomycin A1|C14056	806.4308564	-1	[M+Na-2H]-	IEMDOFXTVAPVLX-YWQHLDGFSA-N	C40H67NO14	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	264.5231799
Leucomycin A1|C14056	830.4543564	-1	[M+HCOO]-	IEMDOFXTVAPVLX-YWQHLDGFSA-N	C40H67NO14	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	271.5116814
Leucomycin A4|C14057	812.443771	-1	[M-H]-	XVTMRUKLMXPAKO-RXUUKHTDSA-N	C41H67NO15	CCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C	Aminoglycosides	262.934424
Leucomycin A4|C14057	834.425771	-1	[M+Na-2H]-	XVTMRUKLMXPAKO-RXUUKHTDSA-N	C41H67NO15	CCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C	Aminoglycosides	269.3419509
Leucomycin A4|C14057	858.449271	-1	[M+HCOO]-	XVTMRUKLMXPAKO-RXUUKHTDSA-N	C41H67NO15	CCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C	Aminoglycosides	276.4129033
Leucomycin A5|C14058	770.4332063	-1	[M-H]-	JZVYPSLDMXOITF-MJRCUCNNSA-N	C39H65NO14	CCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C	Aminoglycosides	258.8494954
Leucomycin A5|C14058	792.4152063	-1	[M+Na-2H]-	JZVYPSLDMXOITF-MJRCUCNNSA-N	C39H65NO14	CCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C	Aminoglycosides	264.9510405
Leucomycin A5|C14058	816.4387063	-1	[M+HCOO]-	JZVYPSLDMXOITF-MJRCUCNNSA-N	C39H65NO14	CCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C	Aminoglycosides	271.7063451
Leucomycin A6|C14059	798.4281209	-1	[M-H]-	ABTSKZKCMFRYNP-HUFPKKMTSA-N	C40H65NO15	CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C	Aminoglycosides	261.9885871
Leucomycin A6|C14059	820.4101209	-1	[M+Na-2H]-	ABTSKZKCMFRYNP-HUFPKKMTSA-N	C40H65NO15	CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C	Aminoglycosides	268.235947
Leucomycin A6|C14059	844.4336209	-1	[M+HCOO]-	ABTSKZKCMFRYNP-HUFPKKMTSA-N	C40H65NO15	CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C	Aminoglycosides	275.1396771
Leucomycin A7|C14060	756.4175562	-1	[M-H]-	CQSPEFZMAFYKML-RQWHEHCQSA-N	C38H63NO14	CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C	Aminoglycosides	257.4357762
Leucomycin A7|C14060	778.3995562	-1	[M+Na-2H]-	CQSPEFZMAFYKML-RQWHEHCQSA-N	C38H63NO14	CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C	Aminoglycosides	263.3578292
Leucomycin A7|C14060	802.4230562	-1	[M+HCOO]-	CQSPEFZMAFYKML-RQWHEHCQSA-N	C38H63NO14	CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C	Aminoglycosides	269.9242149
Leucomycin A8|C14061	784.4124708	-1	[M-H]-	ZGKBDJKFINKSNH-FRFMCBNZSA-N	C39H63NO15	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	262.8110981
Leucomycin A8|C14061	806.3944708	-1	[M+Na-2H]-	ZGKBDJKFINKSNH-FRFMCBNZSA-N	C39H63NO15	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	268.879847
Leucomycin A8|C14061	830.4179708	-1	[M+HCOO]-	ZGKBDJKFINKSNH-FRFMCBNZSA-N	C39H63NO15	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	275.5962279
Leucomycin A9|C14062	742.4019061	-1	[M-H]-	LOJFCOBMHWVESZ-MXYURFFASA-N	C37H61NO14	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	257.85827
Leucomycin A9|C14062	764.3839061	-1	[M+Na-2H]-	LOJFCOBMHWVESZ-MXYURFFASA-N	C37H61NO14	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	263.5768567
Leucomycin A9|C14062	788.4074061	-1	[M+HCOO]-	LOJFCOBMHWVESZ-MXYURFFASA-N	C37H61NO14	C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O	Aminoglycosides	269.9282158
Leucomycin A13|C14063	798.4645064	-1	[M-H]-	CUDHGRIZNLIHBG-TYBIZVFLSA-N	C41H69NO14	CCCCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C	Aminoglycosides	262.2914311
Leucomycin A13|C14063	820.4465064	-1	[M+Na-2H]-	CUDHGRIZNLIHBG-TYBIZVFLSA-N	C41H69NO14	CCCCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C	Aminoglycosides	268.7066241
Leucomycin A13|C14063	844.4700064	-1	[M+HCOO]-	CUDHGRIZNLIHBG-TYBIZVFLSA-N	C41H69NO14	CCCCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C	Aminoglycosides	275.7895338
Phthalocyanine|C14077	513.1581427	-1	[M-H]-	IEQIEDJGQAUEQZ-UHFFFAOYSA-N	C32H18N8	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2N3	Phthalocyanines	174.2155566
Phthalocyanine|C14077	535.1401427	-1	[M+Na-2H]-	IEQIEDJGQAUEQZ-UHFFFAOYSA-N	C32H18N8	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2N3	Phthalocyanines	172.3407752
Phthalocyanine|C14077	559.1636427	-1	[M+HCOO]-	IEQIEDJGQAUEQZ-UHFFFAOYSA-N	C32H18N8	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2N3	Phthalocyanines	170.4694161
Congo red|C14078	695.0764632	-1	[M-H]-	IQFVPQOLBLOTPF-UHFFFAOYSA-L	C32H22N6Na2O6S2	C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]	NA	229.4968218
Congo red|C14078	717.0584632	-1	[M+Na-2H]-	IQFVPQOLBLOTPF-UHFFFAOYSA-L	C32H22N6Na2O6S2	C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]	NA	231.7204201
Congo red|C14078	741.0819632	-1	[M+HCOO]-	IQFVPQOLBLOTPF-UHFFFAOYSA-L	C32H22N6Na2O6S2	C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]	NA	234.2847169
CBS 113A|C14081	241.0207617	-1	[M-H]-	OAQDENGCTUPZEL-UHFFFAOYSA-N	C10H11ClN2OS	CC1=CC(=C(C=C1)NC2=NC=CS2)O.Cl	Meta cresols	148.9702245
CBS 113A|C14081	263.0027617	-1	[M+Na-2H]-	OAQDENGCTUPZEL-UHFFFAOYSA-N	C10H11ClN2OS	CC1=CC(=C(C=C1)NC2=NC=CS2)O.Cl	Meta cresols	149.565393
CBS 113A|C14081	287.0262617	-1	[M+HCOO]-	OAQDENGCTUPZEL-UHFFFAOYSA-N	C10H11ClN2OS	CC1=CC(=C(C=C1)NC2=NC=CS2)O.Cl	Meta cresols	150.3082109
1-Methylnaphthalene|C14082	141.0709504	-1	[M-H]-	QPUYECUOLPXSFR-UHFFFAOYSA-N	C11H10	CC1=CC=CC2=CC=CC=C12	Naphthalenes	126.6995096
1-Methylnaphthalene|C14082	163.0529504	-1	[M+Na-2H]-	QPUYECUOLPXSFR-UHFFFAOYSA-N	C11H10	CC1=CC=CC2=CC=CC=C12	Naphthalenes	127.4110733
1-Methylnaphthalene|C14082	187.0764504	-1	[M+HCOO]-	QPUYECUOLPXSFR-UHFFFAOYSA-N	C11H10	CC1=CC=CC2=CC=CC=C12	Naphthalenes	128.2594735
cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene|C14083	175.0764297	-1	[M-H]-	DHOOIOZYXOGWHB-ONGXEEELSA-N	C11H12O2	CC1=CC=CC2=C1[C@H]([C@H](C=C2)O)O	Naphthalenes	139.1233749
cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene|C14083	197.0584297	-1	[M+Na-2H]-	DHOOIOZYXOGWHB-ONGXEEELSA-N	C11H12O2	CC1=CC=CC2=C1[C@H]([C@H](C=C2)O)O	Naphthalenes	139.6337326
cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene|C14083	221.0819297	-1	[M+HCOO]-	DHOOIOZYXOGWHB-ONGXEEELSA-N	C11H12O2	CC1=CC=CC2=C1[C@H]([C@H](C=C2)O)O	Naphthalenes	140.2737893
1,2-Dihydroxy-8-methylnaphthalene|C14084	173.0607796	-1	[M-H]-	KYYXBLAPBDWXFX-UHFFFAOYSA-N	C11H10O2	CC1=CC=CC2=C1C(=C(C=C2)O)O	Naphthols and derivatives	135.7939492
1,2-Dihydroxy-8-methylnaphthalene|C14084	195.0427796	-1	[M+Na-2H]-	KYYXBLAPBDWXFX-UHFFFAOYSA-N	C11H10O2	CC1=CC=CC2=C1C(=C(C=C2)O)O	Naphthols and derivatives	136.1038124
1,2-Dihydroxy-8-methylnaphthalene|C14084	219.0662796	-1	[M+HCOO]-	KYYXBLAPBDWXFX-UHFFFAOYSA-N	C11H10O2	CC1=CC=CC2=C1C(=C(C=C2)O)O	Naphthols and derivatives	136.5226811
2-Hydroxy-8-methylchromene-2-carboxylate|C14085	205.0506089	-1	[M-H]-	NDNLINRFIZVPBU-UHFFFAOYSA-N	C11H10O4	CC1=CC=CC2=C1OC(C=C2)(C(=O)O)O	1-benzopyrans	143.721798
2-Hydroxy-8-methylchromene-2-carboxylate|C14085	227.0326089	-1	[M+Na-2H]-	NDNLINRFIZVPBU-UHFFFAOYSA-N	C11H10O4	CC1=CC=CC2=C1OC(C=C2)(C(=O)O)O	1-benzopyrans	143.766429
2-Hydroxy-8-methylchromene-2-carboxylate|C14085	251.0561089	-1	[M+HCOO]-	NDNLINRFIZVPBU-UHFFFAOYSA-N	C11H10O4	CC1=CC=CC2=C1OC(C=C2)(C(=O)O)O	1-benzopyrans	143.9099318
2-Hydroxy-3-methylbenzalpyruvate|C14086	205.0506089	-1	[M-H]-	DWONKORAGIKGGD-AATRIKPKSA-N	C11H10O4	CC1=CC=CC(=C1O)/C=C/C(=O)C(=O)O	Hydroxycinnamic acids and derivatives	143.2029285
2-Hydroxy-3-methylbenzalpyruvate|C14086	227.0326089	-1	[M+Na-2H]-	DWONKORAGIKGGD-AATRIKPKSA-N	C11H10O4	CC1=CC=CC(=C1O)/C=C/C(=O)C(=O)O	Hydroxycinnamic acids and derivatives	143.5643898
2-Hydroxy-3-methylbenzalpyruvate|C14086	251.0561089	-1	[M+HCOO]-	DWONKORAGIKGGD-AATRIKPKSA-N	C11H10O4	CC1=CC=CC(=C1O)/C=C/C(=O)C(=O)O	Hydroxycinnamic acids and derivatives	144.0539312
3-Methylsalicylaldehyde|C14087	135.0451296	-1	[M-H]-	IPPQNXSAJZOTJZ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1O)C=O	Hydroxybenzaldehydes	124.2704858
3-Methylsalicylaldehyde|C14087	157.0271296	-1	[M+Na-2H]-	IPPQNXSAJZOTJZ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1O)C=O	Hydroxybenzaldehydes	125.9159985
3-Methylsalicylaldehyde|C14087	181.0506296	-1	[M+HCOO]-	IPPQNXSAJZOTJZ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1O)C=O	Hydroxybenzaldehydes	127.7755408
3-Methylsalicylate|C14088	151.0400442	-1	[M-H]-	WHSXTWFYRGOBGO-UHFFFAOYSA-N	C8H8O3	CC1=CC=CC(=C1O)C(=O)O	Salicylic acids	127.1518133
3-Methylsalicylate|C14088	173.0220442	-1	[M+Na-2H]-	WHSXTWFYRGOBGO-UHFFFAOYSA-N	C8H8O3	CC1=CC=CC(=C1O)C(=O)O	Salicylic acids	128.4685017
3-Methylsalicylate|C14088	197.0455442	-1	[M+HCOO]-	WHSXTWFYRGOBGO-UHFFFAOYSA-N	C8H8O3	CC1=CC=CC(=C1O)C(=O)O	Salicylic acids	129.9728851
1-Hydroxymethylnaphthalene|C14089	157.065865	-1	[M-H]-	PBLNHHSDYFYZNC-UHFFFAOYSA-N	C11H10O	C1=CC=C2C(=C1)C=CC=C2CO	Naphthalenes	133.4312751
1-Hydroxymethylnaphthalene|C14089	179.047865	-1	[M+Na-2H]-	PBLNHHSDYFYZNC-UHFFFAOYSA-N	C11H10O	C1=CC=C2C(=C1)C=CC=C2CO	Naphthalenes	134.004425
1-Hydroxymethylnaphthalene|C14089	203.071365	-1	[M+HCOO]-	PBLNHHSDYFYZNC-UHFFFAOYSA-N	C11H10O	C1=CC=C2C(=C1)C=CC=C2CO	Naphthalenes	134.7069498
1-Naphthaldehyde|C14090	155.0502149	-1	[M-H]-	SQAINHDHICKHLX-UHFFFAOYSA-N	C11H8O	C1=CC=C2C(=C1)C=CC=C2C=O	Naphthalenes	131.100982
1-Naphthaldehyde|C14090	177.0322149	-1	[M+Na-2H]-	SQAINHDHICKHLX-UHFFFAOYSA-N	C11H8O	C1=CC=C2C(=C1)C=CC=C2C=O	Naphthalenes	131.5581047
1-Naphthaldehyde|C14090	201.0557149	-1	[M+HCOO]-	SQAINHDHICKHLX-UHFFFAOYSA-N	C11H8O	C1=CC=C2C(=C1)C=CC=C2C=O	Naphthalenes	132.1320286
1-Naphthoic acid|C14091	171.0451296	-1	[M-H]-	LNETULKMXZVUST-UHFFFAOYSA-N	C11H8O2	C1=CC=C2C(=C1)C=CC=C2C(=O)O	Naphthalenecarboxylic acids	134.3790306
1-Naphthoic acid|C14091	193.0271296	-1	[M+Na-2H]-	LNETULKMXZVUST-UHFFFAOYSA-N	C11H8O2	C1=CC=C2C(=C1)C=CC=C2C(=O)O	Naphthalenecarboxylic acids	134.6282067
1-Naphthoic acid|C14091	217.0506296	-1	[M+HCOO]-	LNETULKMXZVUST-UHFFFAOYSA-N	C11H8O2	C1=CC=C2C(=C1)C=CC=C2C(=O)O	Naphthalenecarboxylic acids	134.9789343
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene|C14092	205.0506089	-1	[M-H]-	ZSELXDLKMICUKK-WPRPVWTQSA-N	C11H10O4	C1=CC2=C([C@H]([C@H](C=C2)O)O)C(=C1)C(=O)O	Naphthalenecarboxylic acids	142.9485467
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene|C14092	227.0326089	-1	[M+Na-2H]-	ZSELXDLKMICUKK-WPRPVWTQSA-N	C11H10O4	C1=CC2=C([C@H]([C@H](C=C2)O)O)C(=C1)C(=O)O	Naphthalenecarboxylic acids	143.0446788
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene|C14092	251.0561089	-1	[M+HCOO]-	ZSELXDLKMICUKK-WPRPVWTQSA-N	C11H10O4	C1=CC2=C([C@H]([C@H](C=C2)O)O)C(=C1)C(=O)O	Naphthalenecarboxylic acids	143.2380278
1,2-Dihydroxy-8-carboxynaphthalene|C14093	203.0349588	-1	[M-H]-	UACHLBCIWAPMNM-UHFFFAOYSA-N	C11H8O4	C1=CC2=C(C(=C1)C(=O)O)C(=C(C=C2)O)O	Naphthalenecarboxylic acids	140.6583556
1,2-Dihydroxy-8-carboxynaphthalene|C14093	225.0169588	-1	[M+Na-2H]-	UACHLBCIWAPMNM-UHFFFAOYSA-N	C11H8O4	C1=CC2=C(C(=C1)C(=O)O)C(=C(C=C2)O)O	Naphthalenecarboxylic acids	140.6062185
1,2-Dihydroxy-8-carboxynaphthalene|C14093	249.0404588	-1	[M+HCOO]-	UACHLBCIWAPMNM-UHFFFAOYSA-N	C11H8O4	C1=CC2=C(C(=C1)C(=O)O)C(=C(C=C2)O)O	Naphthalenecarboxylic acids	140.6356987
2-Carboxy-2-hydroxy-8-carboxychromene|C14094	235.024788	-1	[M-H]-	QTUUVCOZQOTVCR-UHFFFAOYSA-N	C11H8O6	C1=CC2=C(C(=C1)C(=O)O)OC(C=C2)(C(=O)O)O	1-benzopyrans	147.4764623
2-Carboxy-2-hydroxy-8-carboxychromene|C14094	257.006788	-1	[M+Na-2H]-	QTUUVCOZQOTVCR-UHFFFAOYSA-N	C11H8O6	C1=CC2=C(C(=C1)C(=O)O)OC(C=C2)(C(=O)O)O	1-benzopyrans	147.2267371
2-Carboxy-2-hydroxy-8-carboxychromene|C14094	281.030288	-1	[M+HCOO]-	QTUUVCOZQOTVCR-UHFFFAOYSA-N	C11H8O6	C1=CC2=C(C(=C1)C(=O)O)OC(C=C2)(C(=O)O)O	1-benzopyrans	147.0544432
2-Hydroxy-3-carboxybenzalpyruvate|C14095	235.024788	-1	[M-H]-	NCSHNHYNPKPIAU-SNAWJCMRSA-N	C11H8O6	C1=CC(=C(C(=C1)C(=O)O)O)/C=C/C(=O)C(=O)O	Hydroxycinnamic acids and derivatives	147.8322772
2-Hydroxy-3-carboxybenzalpyruvate|C14095	257.006788	-1	[M+Na-2H]-	NCSHNHYNPKPIAU-SNAWJCMRSA-N	C11H8O6	C1=CC(=C(C(=C1)C(=O)O)O)/C=C/C(=O)C(=O)O	Hydroxycinnamic acids and derivatives	147.8725395
2-Hydroxy-3-carboxybenzalpyruvate|C14095	281.030288	-1	[M+HCOO]-	NCSHNHYNPKPIAU-SNAWJCMRSA-N	C11H8O6	C1=CC(=C(C(=C1)C(=O)O)O)/C=C/C(=O)C(=O)O	Hydroxycinnamic acids and derivatives	148.0182519
3-Formylsalicylic acid|C14096	165.0193087	-1	[M-H]-	YOEUNKPREOJHBW-UHFFFAOYSA-N	C8H6O4	C1=CC(=C(C(=C1)C(=O)O)O)C=O	Salicylic acids	129.9348131
3-Formylsalicylic acid|C14096	187.0013087	-1	[M+Na-2H]-	YOEUNKPREOJHBW-UHFFFAOYSA-N	C8H6O4	C1=CC(=C(C(=C1)C(=O)O)O)C=O	Salicylic acids	130.9017433
3-Formylsalicylic acid|C14096	211.0248087	-1	[M+HCOO]-	YOEUNKPREOJHBW-UHFFFAOYSA-N	C8H6O4	C1=CC(=C(C(=C1)C(=O)O)O)C=O	Salicylic acids	132.027504
2-Hydroxyisophthalic acid|C14097	181.0142233	-1	[M-H]-	WVDGHGISNBRCAO-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C(=C1)C(=O)O)O)C(=O)O	M-phthalic acid and derivatives	132.5344206
2-Hydroxyisophthalic acid|C14097	202.9962233	-1	[M+Na-2H]-	WVDGHGISNBRCAO-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C(=C1)C(=O)O)O)C(=O)O	M-phthalic acid and derivatives	133.2503799
2-Hydroxyisophthalic acid|C14097	227.0197233	-1	[M+HCOO]-	WVDGHGISNBRCAO-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C(=C1)C(=O)O)O)C(=O)O	M-phthalic acid and derivatives	134.1060013
2-Methylnaphthalene|C14098	141.0709504	-1	[M-H]-	QIMMUPPBPVKWKM-UHFFFAOYSA-N	C11H10	CC1=CC2=CC=CC=C2C=C1	Naphthalenes	127.6653611
2-Methylnaphthalene|C14098	163.0529504	-1	[M+Na-2H]-	QIMMUPPBPVKWKM-UHFFFAOYSA-N	C11H10	CC1=CC2=CC=CC=C2C=C1	Naphthalenes	128.3478053
2-Methylnaphthalene|C14098	187.0764504	-1	[M+HCOO]-	QIMMUPPBPVKWKM-UHFFFAOYSA-N	C11H10	CC1=CC2=CC=CC=C2C=C1	Naphthalenes	129.1681024
2-Naphthaldehyde|C14099	155.0502149	-1	[M-H]-	PJKVFARRVXDXAD-UHFFFAOYSA-N	C11H8O	C1=CC=C2C=C(C=CC2=C1)C=O	Naphthalenes	132.0530624
2-Naphthaldehyde|C14099	177.0322149	-1	[M+Na-2H]-	PJKVFARRVXDXAD-UHFFFAOYSA-N	C11H8O	C1=CC=C2C=C(C=CC2=C1)C=O	Naphthalenes	132.4854452
2-Naphthaldehyde|C14099	201.0557149	-1	[M+HCOO]-	PJKVFARRVXDXAD-UHFFFAOYSA-N	C11H8O	C1=CC=C2C=C(C=CC2=C1)C=O	Naphthalenes	133.0360694
4-Formylsalicylic acid|C14100	165.0193087	-1	[M-H]-	JQSSYLDZHAPSJO-UHFFFAOYSA-N	C8H6O4	C1=CC(=C(C=C1C=O)O)C(=O)O	Salicylic acids	130.8592843
4-Formylsalicylic acid|C14100	187.0013087	-1	[M+Na-2H]-	JQSSYLDZHAPSJO-UHFFFAOYSA-N	C8H6O4	C1=CC(=C(C=C1C=O)O)C(=O)O	Salicylic acids	131.794334
4-Formylsalicylic acid|C14100	211.0248087	-1	[M+HCOO]-	JQSSYLDZHAPSJO-UHFFFAOYSA-N	C8H6O4	C1=CC(=C(C=C1C=O)O)C(=O)O	Salicylic acids	132.8890064
2-Naphthoic acid|C14101	171.0451296	-1	[M-H]-	UOBYKYZJUGYBDK-UHFFFAOYSA-N	C11H8O2	C1=CC=C2C=C(C=CC2=C1)C(=O)O	Naphthalenecarboxylic acids	135.30858
2-Naphthoic acid|C14101	193.0271296	-1	[M+Na-2H]-	UOBYKYZJUGYBDK-UHFFFAOYSA-N	C11H8O2	C1=CC=C2C=C(C=CC2=C1)C(=O)O	Naphthalenecarboxylic acids	135.5386277
2-Naphthoic acid|C14101	217.0506296	-1	[M+HCOO]-	UOBYKYZJUGYBDK-UHFFFAOYSA-N	C11H8O2	C1=CC=C2C=C(C=CC2=C1)C(=O)O	Naphthalenecarboxylic acids	135.8722096
cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene|C14102	175.0764297	-1	[M-H]-	ISBMHLUJIIODOL-WDEREUQCSA-N	C11H12O2	CC1=CC2=C(C=C[C@@H]([C@@H]2O)O)C=C1	Naphthalenes	139.166667
cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene|C14102	197.0584297	-1	[M+Na-2H]-	ISBMHLUJIIODOL-WDEREUQCSA-N	C11H12O2	CC1=CC2=C(C=C[C@@H]([C@@H]2O)O)C=C1	Naphthalenes	139.6568168
cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene|C14102	221.0819297	-1	[M+HCOO]-	ISBMHLUJIIODOL-WDEREUQCSA-N	C11H12O2	CC1=CC2=C(C=C[C@@H]([C@@H]2O)O)C=C1	Naphthalenes	140.2772112
4-Methylsalicylate|C14103	151.0400442	-1	[M-H]-	NJESAXZANHETJV-UHFFFAOYSA-N	C8H8O3	CC1=CC(=C(C=C1)C(=O)O)O	Salicylic acids	128.1179861
4-Methylsalicylate|C14103	173.0220442	-1	[M+Na-2H]-	NJESAXZANHETJV-UHFFFAOYSA-N	C8H8O3	CC1=CC(=C(C=C1)C(=O)O)O	Salicylic acids	129.3982253
4-Methylsalicylate|C14103	197.0455442	-1	[M+HCOO]-	NJESAXZANHETJV-UHFFFAOYSA-N	C8H8O3	CC1=CC(=C(C=C1)C(=O)O)O	Salicylic acids	130.8665036
cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene|C14104	191.0713443	-1	[M-H]-	DJXXYNWCWKWVDK-WDEREUQCSA-N	C11H12O3	C1=CC2=C(C=C(C=C2)CO)[C@H]([C@H]1O)O	Naphthalenes	142.8666605
cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene|C14104	213.0533443	-1	[M+Na-2H]-	DJXXYNWCWKWVDK-WDEREUQCSA-N	C11H12O3	C1=CC2=C(C=C(C=C2)CO)[C@H]([C@H]1O)O	Naphthalenes	143.1976228
cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene|C14104	237.0768443	-1	[M+HCOO]-	DJXXYNWCWKWVDK-WDEREUQCSA-N	C11H12O3	C1=CC2=C(C=C(C=C2)CO)[C@H]([C@H]1O)O	Naphthalenes	143.6491382
1,2-Dihydroxy-7-hydroxymethylnaphthalene|C14105	189.0556943	-1	[M-H]-	WJAGQFGIDQJIGK-UHFFFAOYSA-N	C11H10O3	C1=CC(=CC2=C1C=CC(=C2O)O)CO	Naphthols and derivatives	140.6427069
1,2-Dihydroxy-7-hydroxymethylnaphthalene|C14105	211.0376943	-1	[M+Na-2H]-	WJAGQFGIDQJIGK-UHFFFAOYSA-N	C11H10O3	C1=CC(=CC2=C1C=CC(=C2O)O)CO	Naphthols and derivatives	140.8432389
1,2-Dihydroxy-7-hydroxymethylnaphthalene|C14105	235.0611943	-1	[M+HCOO]-	WJAGQFGIDQJIGK-UHFFFAOYSA-N	C11H10O3	C1=CC(=CC2=C1C=CC(=C2O)O)CO	Naphthols and derivatives	141.1503759
2-Hydroxy-7-hydroxymethylchromene-2-carboxylate|C14106	221.0455235	-1	[M-H]-	RAPNWMUVBAAVEA-UHFFFAOYSA-N	C11H10O5	C1=CC(=CC2=C1C=CC(O2)(C(=O)O)O)CO	1-benzopyrans	147.3036695
2-Hydroxy-7-hydroxymethylchromene-2-carboxylate|C14106	243.0275235	-1	[M+Na-2H]-	RAPNWMUVBAAVEA-UHFFFAOYSA-N	C11H10O5	C1=CC(=CC2=C1C=CC(O2)(C(=O)O)O)CO	1-benzopyrans	147.2661857
2-Hydroxy-7-hydroxymethylchromene-2-carboxylate|C14106	267.0510235	-1	[M+HCOO]-	RAPNWMUVBAAVEA-UHFFFAOYSA-N	C11H10O5	C1=CC(=CC2=C1C=CC(O2)(C(=O)O)O)CO	1-benzopyrans	147.3273737
2-Hydroxy-4-hydroxymethylbenzalpyruvate|C14107	221.0455235	-1	[M-H]-	OQOCDFNWSBHKBA-ONEGZZNKSA-N	C11H10O5	C1=CC(=C(C=C1CO)O)/C=C/C(=O)C(=O)O	Hydroxycinnamic acids and derivatives	147.4144668
2-Hydroxy-4-hydroxymethylbenzalpyruvate|C14107	243.0275235	-1	[M+Na-2H]-	OQOCDFNWSBHKBA-ONEGZZNKSA-N	C11H10O5	C1=CC(=C(C=C1CO)O)/C=C/C(=O)C(=O)O	Hydroxycinnamic acids and derivatives	147.6796643
2-Hydroxy-4-hydroxymethylbenzalpyruvate|C14107	267.0510235	-1	[M+HCOO]-	OQOCDFNWSBHKBA-ONEGZZNKSA-N	C11H10O5	C1=CC(=C(C=C1CO)O)/C=C/C(=O)C(=O)O	Hydroxycinnamic acids and derivatives	148.0727349
4-Hydroxymethylsalicylaldehyde|C14108	151.0400442	-1	[M-H]-	OWAQGWDSFNLJGH-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CO)O)C=O	Hydroxybenzaldehydes	130.1889163
4-Hydroxymethylsalicylaldehyde|C14108	173.0220442	-1	[M+Na-2H]-	OWAQGWDSFNLJGH-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CO)O)C=O	Hydroxybenzaldehydes	131.4904684
4-Hydroxymethylsalicylaldehyde|C14108	197.0455442	-1	[M+HCOO]-	OWAQGWDSFNLJGH-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CO)O)C=O	Hydroxybenzaldehydes	132.9831567
4-Hydroxymethylsalicylate|C14109	167.0349588	-1	[M-H]-	DSQWHAJLUOQMFI-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CO)O)C(=O)O	Salicylic acids	132.6573696
4-Hydroxymethylsalicylate|C14109	189.0169588	-1	[M+Na-2H]-	DSQWHAJLUOQMFI-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CO)O)C(=O)O	Salicylic acids	133.6767094
4-Hydroxymethylsalicylate|C14109	213.0404588	-1	[M+HCOO]-	DSQWHAJLUOQMFI-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CO)O)C(=O)O	Salicylic acids	134.8651761
4-Hydroxymethylcatechol|C14110	139.0400442	-1	[M-H]-	PCYGLFXKCBFGPC-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1CO)O)O	Catechols	126.5470208
4-Hydroxymethylcatechol|C14110	161.0220442	-1	[M+Na-2H]-	PCYGLFXKCBFGPC-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1CO)O)O	Catechols	128.2295177
4-Hydroxymethylcatechol|C14110	185.0455442	-1	[M+HCOO]-	PCYGLFXKCBFGPC-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1CO)O)O	Catechols	130.1304329
5,6,7,8-Tetrahydro-2-naphthoic acid|C14111	175.0764297	-1	[M-H]-	RSWXAGBBPCRION-UHFFFAOYSA-N	C11H12O2	C1CCC2=C(C1)C=CC(=C2)C(=O)O	Naphthalenecarboxylic acids	141.2899997
5,6,7,8-Tetrahydro-2-naphthoic acid|C14111	197.0584297	-1	[M+Na-2H]-	RSWXAGBBPCRION-UHFFFAOYSA-N	C11H12O2	C1CCC2=C(C1)C=CC(=C2)C(=O)O	Naphthalenecarboxylic acids	141.7912381
5,6,7,8-Tetrahydro-2-naphthoic acid|C14111	221.0819297	-1	[M+HCOO]-	RSWXAGBBPCRION-UHFFFAOYSA-N	C11H12O2	C1CCC2=C(C1)C=CC(=C2)C(=O)O	Naphthalenecarboxylic acids	142.4253074
cis-2-Carboxycyclohexyl-acetic acid|C14112	185.081909	-1	[M-H]-	GCGCKIUIBPEAQE-BQBZGAKWSA-N	C9H14O4	C1CC[C@@H]([C@@H](C1)CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	140.1271089
cis-2-Carboxycyclohexyl-acetic acid|C14112	207.063909	-1	[M+Na-2H]-	GCGCKIUIBPEAQE-BQBZGAKWSA-N	C9H14O4	C1CC[C@@H]([C@@H](C1)CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	141.0621733
cis-2-Carboxycyclohexyl-acetic acid|C14112	231.087409	-1	[M+HCOO]-	GCGCKIUIBPEAQE-BQBZGAKWSA-N	C9H14O4	C1CC[C@@H]([C@@H](C1)CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	142.166772
Decahydro-2-naphthoic acid|C14113	181.12338	-1	[M-H]-	MYVFQFVSXKPBEM-UHFFFAOYSA-N	C11H18O2	C1CCC2CC(CCC2C1)C(=O)O	Carboxylic acids	146.2786084
Decahydro-2-naphthoic acid|C14113	203.10538	-1	[M+Na-2H]-	MYVFQFVSXKPBEM-UHFFFAOYSA-N	C11H18O2	C1CCC2CC(CCC2C1)C(=O)O	Carboxylic acids	146.9829176
Decahydro-2-naphthoic acid|C14113	227.12888	-1	[M+HCOO]-	MYVFQFVSXKPBEM-UHFFFAOYSA-N	C11H18O2	C1CCC2CC(CCC2C1)C(=O)O	Carboxylic acids	147.8442912
Tetralin|C14114	131.0866005	-1	[M-H]-	CXWXQJXEFPUFDZ-UHFFFAOYSA-N	C10H12	C1CCC2=CC=CC=C2C1	Tetralins	130.4007381
Tetralin|C14114	153.0686005	-1	[M+Na-2H]-	CXWXQJXEFPUFDZ-UHFFFAOYSA-N	C10H12	C1CCC2=CC=CC=C2C1	Tetralins	131.6660922
Tetralin|C14114	177.0921005	-1	[M+HCOO]-	CXWXQJXEFPUFDZ-UHFFFAOYSA-N	C10H12	C1CCC2=CC=CC=C2C1	Tetralins	133.1180924
2-Naphtylmethylsuccinic acid|C14115	257.081909	-1	[M-H]-	PYGFLAQSMTXFMU-UHFFFAOYSA-N	C15H14O4	C1=CC=C2C=C(C=CC2=C1)CC(CC(=O)O)C(=O)O	Naphthalenes	161.0340622
2-Naphtylmethylsuccinic acid|C14115	279.063909	-1	[M+Na-2H]-	PYGFLAQSMTXFMU-UHFFFAOYSA-N	C15H14O4	C1=CC=C2C=C(C=CC2=C1)CC(CC(=O)O)C(=O)O	Naphthalenes	160.7715768
2-Naphtylmethylsuccinic acid|C14115	303.087409	-1	[M+HCOO]-	PYGFLAQSMTXFMU-UHFFFAOYSA-N	C15H14O4	C1=CC=C2C=C(C=CC2=C1)CC(CC(=O)O)C(=O)O	Naphthalenes	160.6047986
Naphthyl-2-methyl-succinyl-CoA|C14116	1006.186554	-1	[M-H]-	BLFNYMNSRZKVBB-JIFARLPCSA-N	C36H48N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC4=CC5=CC=CC=C5C=C4)CC(=O)O)O	Acyl CoAs	272.8043177
Naphthyl-2-methyl-succinyl-CoA|C14116	1028.168554	-1	[M+Na-2H]-	BLFNYMNSRZKVBB-JIFARLPCSA-N	C36H48N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC4=CC5=CC=CC=C5C=C4)CC(=O)O)O	Acyl CoAs	278.006745
Naphthyl-2-methyl-succinyl-CoA|C14116	1052.192054	-1	[M+HCOO]-	BLFNYMNSRZKVBB-JIFARLPCSA-N	C36H48N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC4=CC5=CC=CC=C5C=C4)CC(=O)O)O	Acyl CoAs	283.6915121
Naphthyl-2-methylene-succinyl-CoA|C14117	1004.170904	-1	[M-H]-	GZNYDKAZGJZRED-UJLOWQRRSA-N	C36H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/C4=CC5=CC=CC=C5C=C4)/CC(=O)O)O	Acyl CoAs	274.1256104
Naphthyl-2-methylene-succinyl-CoA|C14117	1026.152904	-1	[M+Na-2H]-	GZNYDKAZGJZRED-UJLOWQRRSA-N	C36H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/C4=CC5=CC=CC=C5C=C4)/CC(=O)O)O	Acyl CoAs	279.2642204
Naphthyl-2-methylene-succinyl-CoA|C14117	1050.176404	-1	[M+HCOO]-	GZNYDKAZGJZRED-UJLOWQRRSA-N	C36H46N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/C4=CC5=CC=CC=C5C=C4)/CC(=O)O)O	Acyl CoAs	284.8814243
Naphthyl-2-hydroxymethyl-succinyl CoA|C14118	1022.181468	-1	[M-H]-	RMOYWSYICKVNGV-JRBQSZAISA-N	C36H48N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(C4=CC5=CC=CC=C5C=C4)O)O	Acyl CoAs	275.788212
Naphthyl-2-hydroxymethyl-succinyl CoA|C14118	1044.163468	-1	[M+Na-2H]-	RMOYWSYICKVNGV-JRBQSZAISA-N	C36H48N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(C4=CC5=CC=CC=C5C=C4)O)O	Acyl CoAs	280.9906982
Naphthyl-2-hydroxymethyl-succinyl CoA|C14118	1068.186968	-1	[M+HCOO]-	RMOYWSYICKVNGV-JRBQSZAISA-N	C36H48N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(C4=CC5=CC=CC=C5C=C4)O)O	Acyl CoAs	286.6700969
Naphthyl-2-oxomethyl-succinyl-CoA|C14119	1020.165818	-1	[M-H]-	GXAPHCAQTPKOBU-GKUVPWJKSA-N	C36H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(=O)C4=CC5=CC=CC=C5C=C4)O	3-oxo-acyl CoAs	274.9503253
Naphthyl-2-oxomethyl-succinyl-CoA|C14119	1042.147818	-1	[M+Na-2H]-	GXAPHCAQTPKOBU-GKUVPWJKSA-N	C36H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(=O)C4=CC5=CC=CC=C5C=C4)O	3-oxo-acyl CoAs	280.079953
Naphthyl-2-oxomethyl-succinyl-CoA|C14119	1066.171318	-1	[M+HCOO]-	GXAPHCAQTPKOBU-GKUVPWJKSA-N	C36H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(=O)C4=CC5=CC=CC=C5C=C4)O	3-oxo-acyl CoAs	285.6817276
2-Naphthoyl-CoA|C14120	920.1497741	-1	[M-H]-	DPWZDDZXXDPFNM-YGFBVEKBSA-N	C32H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC5=CC=CC=C5C=C4)O	Acyl CoAs	256.561244
2-Naphthoyl-CoA|C14120	942.1317741	-1	[M+Na-2H]-	DPWZDDZXXDPFNM-YGFBVEKBSA-N	C32H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC5=CC=CC=C5C=C4)O	Acyl CoAs	261.1390405
2-Naphthoyl-CoA|C14120	966.1552741	-1	[M+HCOO]-	DPWZDDZXXDPFNM-YGFBVEKBSA-N	C32H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC5=CC=CC=C5C=C4)O	Acyl CoAs	266.1816562
BMS-268770|C14123	489.1635477	-1	[M-H]-	UFOXIKRFTOAYEM-UHFFFAOYSA-N	C23H30N4O4S2	CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)CC(=O)NC3=CC=C(C=C3)CNC(CO)CO	NA	201.5960213
BMS-268770|C14123	511.1455477	-1	[M+Na-2H]-	UFOXIKRFTOAYEM-UHFFFAOYSA-N	C23H30N4O4S2	CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)CC(=O)NC3=CC=C(C=C3)CNC(CO)CO	NA	203.0050116
BMS-268770|C14123	535.1690477	-1	[M+HCOO]-	UFOXIKRFTOAYEM-UHFFFAOYSA-N	C23H30N4O4S2	CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)CC(=O)NC3=CC=C(C=C3)CNC(CO)CO	NA	204.6913233
UR-12947|C14125	562.2163116	-1	[M-H]-	MEZPFQCSPHLLNE-NRFANRHFSA-N	C26H37N5O5S2	CC(C)C1=C(SC(=N1)N2CCC(CC2)C3CCNCC3)C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C4=CC=CC=C4	Benzenesulfonamides	206.8626781
UR-12947|C14125	584.1983116	-1	[M+Na-2H]-	MEZPFQCSPHLLNE-NRFANRHFSA-N	C26H37N5O5S2	CC(C)C1=C(SC(=N1)N2CCC(CC2)C3CCNCC3)C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C4=CC=CC=C4	Benzenesulfonamides	209.0274105
UR-12947|C14125	608.2218116	-1	[M+HCOO]-	MEZPFQCSPHLLNE-NRFANRHFSA-N	C26H37N5O5S2	CC(C)C1=C(SC(=N1)N2CCC(CC2)C3CCNCC3)C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C4=CC=CC=C4	Benzenesulfonamides	211.5372169
Ro 61-8048|C14126	420.0329273	-1	[M-H]-	NDPBMCKQJOZAQX-UHFFFAOYSA-N	C17H15N3O6S2	COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC	Benzenesulfonamides	186.2576987
Ro 61-8048|C14126	442.0149273	-1	[M+Na-2H]-	NDPBMCKQJOZAQX-UHFFFAOYSA-N	C17H15N3O6S2	COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC	Benzenesulfonamides	185.8504309
Ro 61-8048|C14126	466.0384273	-1	[M+HCOO]-	NDPBMCKQJOZAQX-UHFFFAOYSA-N	C17H15N3O6S2	COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC	Benzenesulfonamides	185.5491166
Acotiamide|C14127	449.1863913	-1	[M-H]-	TWHZNAUBXFZMCA-UHFFFAOYSA-N	C21H30N4O5S	CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C	Salicylamides	201.4706972
Acotiamide|C14127	471.1683913	-1	[M+Na-2H]-	TWHZNAUBXFZMCA-UHFFFAOYSA-N	C21H30N4O5S	CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C	Salicylamides	202.8200744
Acotiamide|C14127	495.1918913	-1	[M+HCOO]-	TWHZNAUBXFZMCA-UHFFFAOYSA-N	C21H30N4O5S	CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C	Salicylamides	204.4391796
CGH 2466|C14128	319.9821237	-1	[M-H]-	BEPGKLOHQTXUHX-UHFFFAOYSA-N	C14H9Cl2N3S	C1=CC(=C(C=C1C2=C(SC(=N2)N)C3=CC=NC=C3)Cl)Cl	2,4,5-trisubstituted thiazoles	164.4638723
CGH 2466|C14128	341.9641237	-1	[M+Na-2H]-	BEPGKLOHQTXUHX-UHFFFAOYSA-N	C14H9Cl2N3S	C1=CC(=C(C=C1C2=C(SC(=N2)N)C3=CC=NC=C3)Cl)Cl	2,4,5-trisubstituted thiazoles	163.8326148
CGH 2466|C14128	365.9876237	-1	[M+HCOO]-	BEPGKLOHQTXUHX-UHFFFAOYSA-N	C14H9Cl2N3S	C1=CC(=C(C=C1C2=C(SC(=N2)N)C3=CC=NC=C3)Cl)Cl	2,4,5-trisubstituted thiazoles	163.2687248
SSR 125543|C14129	481.1521906	-1	[M-H]-	IEAKXXNRGSLYTQ-DEOSSOPVSA-N	C27H28ClFN2OS	CC1=C(C=C(C=C1)[C@H](CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=CC(=C(C=C4Cl)OC)C)F	2,4,5-trisubstituted thiazoles	185.9383183
SSR 125543|C14129	503.1341906	-1	[M+Na-2H]-	IEAKXXNRGSLYTQ-DEOSSOPVSA-N	C27H28ClFN2OS	CC1=C(C=C(C=C1)[C@H](CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=CC(=C(C=C4Cl)OC)C)F	2,4,5-trisubstituted thiazoles	185.2875379
SSR 125543|C14129	527.1576906	-1	[M+HCOO]-	IEAKXXNRGSLYTQ-DEOSSOPVSA-N	C27H28ClFN2OS	CC1=C(C=C(C=C1)[C@H](CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=CC(=C(C=C4Cl)OC)C)F	2,4,5-trisubstituted thiazoles	184.7520819
2-tert-Butylphenol|C14130	149.0971652	-1	[M-H]-	WJQOZHYUIDYNHM-UHFFFAOYSA-N	C10H14O	CC(C)(C)C1=CC=CC=C1O	Phenylpropanes	130.3583001
2-tert-Butylphenol|C14130	171.0791652	-1	[M+Na-2H]-	WJQOZHYUIDYNHM-UHFFFAOYSA-N	C10H14O	CC(C)(C)C1=CC=CC=C1O	Phenylpropanes	131.7427377
2-tert-Butylphenol|C14130	195.1026652	-1	[M+HCOO]-	WJQOZHYUIDYNHM-UHFFFAOYSA-N	C10H14O	CC(C)(C)C1=CC=CC=C1O	Phenylpropanes	133.3289125
Equol|C14131	241.0869944	-1	[M-H]-	ADFCQWZHKCXPAJ-GFCCVEGCSA-N	C15H14O3	C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O	Isoflavanols	160.0892556
Equol|C14131	263.0689944	-1	[M+Na-2H]-	ADFCQWZHKCXPAJ-GFCCVEGCSA-N	C15H14O3	C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O	Isoflavanols	159.5879086
Equol|C14131	287.0924944	-1	[M+HCOO]-	ADFCQWZHKCXPAJ-GFCCVEGCSA-N	C15H14O3	C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O	Isoflavanols	159.1588836
4-Octylphenol|C14132	205.1597655	-1	[M-H]-	NTDQQZYCCIDJRK-UHFFFAOYSA-N	C14H22O	CCCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	158.0152119
4-Octylphenol|C14132	227.1417655	-1	[M+Na-2H]-	NTDQQZYCCIDJRK-UHFFFAOYSA-N	C14H22O	CCCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	158.9346022
4-Octylphenol|C14132	251.1652655	-1	[M+HCOO]-	NTDQQZYCCIDJRK-UHFFFAOYSA-N	C14H22O	CCCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	160.0583207
2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene|C14133	314.930711	-1	[M-H]-	ZDYJWDIWLRZXDB-UHFFFAOYSA-N	C14H8Cl4	C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	143.2622839
2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene|C14133	336.912711	-1	[M+Na-2H]-	ZDYJWDIWLRZXDB-UHFFFAOYSA-N	C14H8Cl4	C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	142.4602521
2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene|C14133	360.936211	-1	[M+HCOO]-	ZDYJWDIWLRZXDB-UHFFFAOYSA-N	C14H8Cl4	C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	141.7055862
Triphenylethylene|C14134	255.1179006	-1	[M-H]-	MKYQPGPNVYRMHI-UHFFFAOYSA-N	C20H16	C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	162.9974614
Triphenylethylene|C14134	277.0999006	-1	[M+Na-2H]-	MKYQPGPNVYRMHI-UHFFFAOYSA-N	C20H16	C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	161.7780193
Triphenylethylene|C14134	301.1234006	-1	[M+HCOO]-	MKYQPGPNVYRMHI-UHFFFAOYSA-N	C20H16	C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	160.569215
4,4'-Methylenebis(N,N-dimethylaniline)|C14135	253.1709989	-1	[M-H]-	JNRLEMMIVRBKJE-UHFFFAOYSA-N	C17H22N2	CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C	Diphenylmethanes	169.3889085
4,4'-Methylenebis(N,N-dimethylaniline)|C14135	275.1529989	-1	[M+Na-2H]-	JNRLEMMIVRBKJE-UHFFFAOYSA-N	C17H22N2	CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C	Diphenylmethanes	169.2832737
4,4'-Methylenebis(N,N-dimethylaniline)|C14135	299.1764989	-1	[M+HCOO]-	JNRLEMMIVRBKJE-UHFFFAOYSA-N	C17H22N2	CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C	Diphenylmethanes	169.2937758
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane|C14136	314.9751627	-1	[M-H]-	IUGDILGOLSSKNE-UHFFFAOYSA-N	C14H11Cl3O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O	Diphenylmethanes	159.0496963
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane|C14136	336.9571627	-1	[M+Na-2H]-	IUGDILGOLSSKNE-UHFFFAOYSA-N	C14H11Cl3O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O	Diphenylmethanes	158.6769637
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane|C14136	360.9806627	-1	[M+HCOO]-	IUGDILGOLSSKNE-UHFFFAOYSA-N	C14H11Cl3O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O	Diphenylmethanes	158.3930063
6-Hydroxyflavone|C14137	237.0556943	-1	[M-H]-	GPZYYYGYCRFPBU-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O	Flavones	154.3893041
6-Hydroxyflavone|C14137	259.0376943	-1	[M+Na-2H]-	GPZYYYGYCRFPBU-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O	Flavones	153.5811707
6-Hydroxyflavone|C14137	283.0611943	-1	[M+HCOO]-	GPZYYYGYCRFPBU-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O	Flavones	152.8149823
2-sec-Butylphenol|C14138	149.0971652	-1	[M-H]-	NGFPWHGISWUQOI-UHFFFAOYSA-N	C10H14O	CCC(C)C1=CC=CC=C1O	Phenylpropanes	135.0647057
2-sec-Butylphenol|C14138	171.0791652	-1	[M+Na-2H]-	NGFPWHGISWUQOI-UHFFFAOYSA-N	C10H14O	CCC(C)C1=CC=CC=C1O	Phenylpropanes	136.5346874
2-sec-Butylphenol|C14138	195.1026652	-1	[M+HCOO]-	NGFPWHGISWUQOI-UHFFFAOYSA-N	C10H14O	CCC(C)C1=CC=CC=C1O	Phenylpropanes	138.2182939
4-sec-Butylphenol|C14139	149.0971652	-1	[M-H]-	ZUTYZAFDFLLILI-UHFFFAOYSA-N	C10H14O	CCC(C)C1=CC=C(C=C1)O	Phenylpropanes	135.9459485
4-sec-Butylphenol|C14139	171.0791652	-1	[M+Na-2H]-	ZUTYZAFDFLLILI-UHFFFAOYSA-N	C10H14O	CCC(C)C1=CC=C(C=C1)O	Phenylpropanes	137.4170707
4-sec-Butylphenol|C14139	195.1026652	-1	[M+HCOO]-	ZUTYZAFDFLLILI-UHFFFAOYSA-N	C10H14O	CCC(C)C1=CC=C(C=C1)O	Phenylpropanes	139.1032968
sec-Butylbenzene|C14142	133.1022506	-1	[M-H]-	ZJMWRROPUADPEA-UHFFFAOYSA-N	C10H14	CCC(C)C1=CC=CC=C1	Phenylpropanes	132.2174918
sec-Butylbenzene|C14142	155.0842506	-1	[M+Na-2H]-	ZJMWRROPUADPEA-UHFFFAOYSA-N	C10H14	CCC(C)C1=CC=CC=C1	Phenylpropanes	133.9893525
sec-Butylbenzene|C14142	179.1077506	-1	[M+HCOO]-	ZJMWRROPUADPEA-UHFFFAOYSA-N	C10H14	CCC(C)C1=CC=CC=C1	Phenylpropanes	135.9986661
Adipyl-CoA|C14143	894.1552534	-1	[M-H]-	SPNAEHGLBRRCGL-BIEWRJSYSA-N	C27H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O)O	2,3,4-saturated fatty acyl CoAs	262.1079189
Adipyl-CoA|C14143	916.1372534	-1	[M+Na-2H]-	SPNAEHGLBRRCGL-BIEWRJSYSA-N	C27H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O)O	2,3,4-saturated fatty acyl CoAs	266.5660022
Adipyl-CoA|C14143	940.1607534	-1	[M+HCOO]-	SPNAEHGLBRRCGL-BIEWRJSYSA-N	C27H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O)O	2,3,4-saturated fatty acyl CoAs	271.4915303
5-Carboxy-2-pentenoyl-CoA|C14144	892.1396034	-1	[M-H]-	ZFXICKRXPZTFPB-KCQRSJHASA-N	C27H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC(=O)O)O	Medium-chain 2-enoyl CoAs	261.6056246
5-Carboxy-2-pentenoyl-CoA|C14144	914.1216034	-1	[M+Na-2H]-	ZFXICKRXPZTFPB-KCQRSJHASA-N	C27H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC(=O)O)O	Medium-chain 2-enoyl CoAs	266.0927235
5-Carboxy-2-pentenoyl-CoA|C14144	938.1451034	-1	[M+HCOO]-	ZFXICKRXPZTFPB-KCQRSJHASA-N	C27H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC(=O)O)O	Medium-chain 2-enoyl CoAs	271.0482008
(3S)-3-Hydroxyadipyl-CoA|C14145	910.1501681	-1	[M-H]-	OTEACGAEDCIMBS-NOTSHUFBSA-N	C27H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCC(=O)O)O)O	(S)-3-hydroxyacyl CoAs	266.2326671
(3S)-3-Hydroxyadipyl-CoA|C14145	932.1321681	-1	[M+Na-2H]-	OTEACGAEDCIMBS-NOTSHUFBSA-N	C27H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCC(=O)O)O)O	(S)-3-hydroxyacyl CoAs	270.7143234
(3S)-3-Hydroxyadipyl-CoA|C14145	956.1556681	-1	[M+HCOO]-	OTEACGAEDCIMBS-NOTSHUFBSA-N	C27H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCC(=O)O)O)O	(S)-3-hydroxyacyl CoAs	275.6613566
alpha-Zeacarotene|C14146	537.4465523	-1	[M-H]-	IGABZIVJSNQMPZ-FILYMEKXSA-N	C40H58	CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)(C)C	Carotenes	226.266716
alpha-Zeacarotene|C14146	559.4285523	-1	[M+Na-2H]-	IGABZIVJSNQMPZ-FILYMEKXSA-N	C40H58	CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)(C)C	Carotenes	228.6138381
alpha-Zeacarotene|C14146	583.4520523	-1	[M+HCOO]-	IGABZIVJSNQMPZ-FILYMEKXSA-N	C40H58	CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)(C)C	Carotenes	231.3474706
Cyromazine|C14147	165.0893944	-1	[M-H]-	LVQDKIWDGQRHTE-UHFFFAOYSA-N	C6H10N6	C1CC1NC2=NC(=NC(=N2)N)N	N-aliphatic s-triazines	133.698379
Cyromazine|C14147	187.0713944	-1	[M+Na-2H]-	LVQDKIWDGQRHTE-UHFFFAOYSA-N	C6H10N6	C1CC1NC2=NC(=NC(=N2)N)N	N-aliphatic s-triazines	134.4954084
Cyromazine|C14147	211.0948944	-1	[M+HCOO]-	LVQDKIWDGQRHTE-UHFFFAOYSA-N	C6H10N6	C1CC1NC2=NC(=NC(=N2)N)N	N-aliphatic s-triazines	135.4332561
N-Cyclopropylammeline|C14148	166.07341	-1	[M-H]-	YWSPFJMRXWALBW-UHFFFAOYSA-N	C6H9N5O	C1CC1NC2=NC(=O)N=C(N2)N	N-aliphatic s-triazines	132.9919497
N-Cyclopropylammeline|C14148	188.05541	-1	[M+Na-2H]-	YWSPFJMRXWALBW-UHFFFAOYSA-N	C6H9N5O	C1CC1NC2=NC(=O)N=C(N2)N	N-aliphatic s-triazines	133.7404322
N-Cyclopropylammeline|C14148	212.07891	-1	[M+HCOO]-	YWSPFJMRXWALBW-UHFFFAOYSA-N	C6H9N5O	C1CC1NC2=NC(=O)N=C(N2)N	N-aliphatic s-triazines	134.6244737
N-Cyclopropylammelide|C14149	167.0574256	-1	[M-H]-	BLNVGTGPKHCQME-UHFFFAOYSA-N	C6H8N4O2	C1CC1NC2=NC(=O)NC(=O)N2	N-aliphatic s-triazines	132.7352758
N-Cyclopropylammelide|C14149	189.0394256	-1	[M+Na-2H]-	BLNVGTGPKHCQME-UHFFFAOYSA-N	C6H8N4O2	C1CC1NC2=NC(=O)NC(=O)N2	N-aliphatic s-triazines	133.482022
N-Cyclopropylammelide|C14149	213.0629256	-1	[M+HCOO]-	BLNVGTGPKHCQME-UHFFFAOYSA-N	C6H8N4O2	C1CC1NC2=NC(=O)NC(=O)N2	N-aliphatic s-triazines	134.3636057
delta-Tocopherol|C14151	401.3424811	-1	[M-H]-	GZIFEOYASATJEH-VHFRWLAGSA-N	C27H46O2	CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Tocopherols	208.5188615
delta-Tocopherol|C14151	423.3244811	-1	[M+Na-2H]-	GZIFEOYASATJEH-VHFRWLAGSA-N	C27H46O2	CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Tocopherols	210.9705816
delta-Tocopherol|C14151	447.3479811	-1	[M+HCOO]-	GZIFEOYASATJEH-VHFRWLAGSA-N	C27H46O2	CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Tocopherols	213.8277023
beta-Tocopherol|C14152	415.3581312	-1	[M-H]-	WGVKWNUPNGFDFJ-CBIUGAAKSA-N	C28H48O2	CC1=CC(=C(C2=C1O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	Tocopherols	211.7153896
beta-Tocopherol|C14152	437.3401312	-1	[M+Na-2H]-	WGVKWNUPNGFDFJ-CBIUGAAKSA-N	C28H48O2	CC1=CC(=C(C2=C1O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	Tocopherols	214.3131981
beta-Tocopherol|C14152	461.3636312	-1	[M+HCOO]-	WGVKWNUPNGFDFJ-CBIUGAAKSA-N	C28H48O2	CC1=CC(=C(C2=C1O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	Tocopherols	217.3305107
alpha-Tocotrienol|C14153	423.326831	-1	[M-H]-	RZFHLOLGZPDCHJ-XZXLULOTSA-N	C29H44O2	CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O	Tocotrienols	204.9526843
alpha-Tocotrienol|C14153	445.308831	-1	[M+Na-2H]-	RZFHLOLGZPDCHJ-XZXLULOTSA-N	C29H44O2	CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O	Tocotrienols	206.2477774
alpha-Tocotrienol|C14153	469.332331	-1	[M+HCOO]-	RZFHLOLGZPDCHJ-XZXLULOTSA-N	C29H44O2	CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O	Tocotrienols	207.8480257
beta-Tocotrienol|C14154	409.3111809	-1	[M-H]-	FGYKUFVNYVMTAM-WAZJVIJMSA-N	C28H42O2	CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O	Tocotrienols	203.8029961
beta-Tocotrienol|C14154	431.2931809	-1	[M+Na-2H]-	FGYKUFVNYVMTAM-WAZJVIJMSA-N	C28H42O2	CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O	Tocotrienols	205.0316505
beta-Tocotrienol|C14154	455.3166809	-1	[M+HCOO]-	FGYKUFVNYVMTAM-WAZJVIJMSA-N	C28H42O2	CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O	Tocotrienols	206.557181
gamma-Tocotrienol|C14155	409.3111809	-1	[M-H]-	OTXNTMVVOOBZCV-WAZJVIJMSA-N	C28H42O2	CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O	Tocotrienols	202.0966387
gamma-Tocotrienol|C14155	431.2931809	-1	[M+Na-2H]-	OTXNTMVVOOBZCV-WAZJVIJMSA-N	C28H42O2	CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O	Tocotrienols	203.3581381
gamma-Tocotrienol|C14155	455.3166809	-1	[M+HCOO]-	OTXNTMVVOOBZCV-WAZJVIJMSA-N	C28H42O2	CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O	Tocotrienols	204.9204726
delta-Tocotrienol|C14156	395.2955308	-1	[M-H]-	ODADKLYLWWCHNB-LDYBVBFYSA-N	C27H40O2	CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Tocotrienols	200.8182227
delta-Tocotrienol|C14156	417.2775308	-1	[M+Na-2H]-	ODADKLYLWWCHNB-LDYBVBFYSA-N	C27H40O2	CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Tocotrienols	202.0045161
delta-Tocotrienol|C14156	441.3010308	-1	[M+HCOO]-	ODADKLYLWWCHNB-LDYBVBFYSA-N	C27H40O2	CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C	Tocotrienols	203.4822052
Stylisterol A|C14157	429.3373957	-1	[M-H]-	BGFRISIFIPOKIE-NSBKTGGPSA-N	C28H46O3	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C	Ergosterols and derivatives	208.0988242
Stylisterol A|C14157	451.3193957	-1	[M+Na-2H]-	BGFRISIFIPOKIE-NSBKTGGPSA-N	C28H46O3	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C	Ergosterols and derivatives	210.2538776
Stylisterol A|C14157	475.3428957	-1	[M+HCOO]-	BGFRISIFIPOKIE-NSBKTGGPSA-N	C28H46O3	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C	Ergosterols and derivatives	212.7784342
Stylisterol B|C14158	445.3323103	-1	[M-H]-	SYIBODKBOJFRIS-AZEALQJHSA-N	C28H46O4	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4)O)CO)O)O)C	Ergosterols and derivatives	209.2912495
Stylisterol B|C14158	467.3143103	-1	[M+Na-2H]-	SYIBODKBOJFRIS-AZEALQJHSA-N	C28H46O4	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4)O)CO)O)O)C	Ergosterols and derivatives	211.5323754
Stylisterol B|C14158	491.3378103	-1	[M+HCOO]-	SYIBODKBOJFRIS-AZEALQJHSA-N	C28H46O4	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4)O)CO)O)O)C	Ergosterols and derivatives	214.1504302
Stylisterol C|C14159	429.3373957	-1	[M-H]-	DMGVMSPIKNEWJI-DFSZRRHNSA-N	C28H46O3	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H](C4=C[C@H](CC[C@]34C)O)O)O)C	Ergosterols and derivatives	207.7998842
Stylisterol C|C14159	451.3193957	-1	[M+Na-2H]-	DMGVMSPIKNEWJI-DFSZRRHNSA-N	C28H46O3	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H](C4=C[C@H](CC[C@]34C)O)O)O)C	Ergosterols and derivatives	209.9482238
Stylisterol C|C14159	475.3428957	-1	[M+HCOO]-	DMGVMSPIKNEWJI-DFSZRRHNSA-N	C28H46O3	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H](C4=C[C@H](CC[C@]34C)O)O)O)C	Ergosterols and derivatives	212.4654446
Hatomasterol|C14160	429.3373957	-1	[M-H]-	CREDXYMKNYHUGY-DEEMEZQZSA-N	C28H46O3	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@]45[C@]3(C4)CC[C@@H](C5)O)O)O)C	Ergostane steroids	206.8239195
Hatomasterol|C14160	451.3193957	-1	[M+Na-2H]-	CREDXYMKNYHUGY-DEEMEZQZSA-N	C28H46O3	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@]45[C@]3(C4)CC[C@@H](C5)O)O)O)C	Ergostane steroids	208.823135
Hatomasterol|C14160	475.3428957	-1	[M+HCOO]-	CREDXYMKNYHUGY-DEEMEZQZSA-N	C28H46O3	C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@]45[C@]3(C4)CC[C@@H](C5)O)O)O)C	Ergostane steroids	211.1778811
Gibberellin A37|C14161	345.1707241	-1	[M-H]-	QYXZQZMPZUEEML-LHCJCPEVSA-N	C20H26O5	CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)COC2=O)O	C19-gibberellin 6-carboxylic acids	185.5664276
Gibberellin A37|C14161	367.1527241	-1	[M+Na-2H]-	QYXZQZMPZUEEML-LHCJCPEVSA-N	C20H26O5	CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)COC2=O)O	C19-gibberellin 6-carboxylic acids	185.3672282
Gibberellin A37|C14161	391.1762241	-1	[M+HCOO]-	QYXZQZMPZUEEML-LHCJCPEVSA-N	C20H26O5	CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)COC2=O)O	C19-gibberellin 6-carboxylic acids	185.2892958
Gibberellin A15|C14162	329.1758095	-1	[M-H]-	MXCOJKLBLFWFNI-FIZMDDMCSA-N	C20H26O4	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)COC2=O	C19-gibberellin 6-carboxylic acids	183.7531157
Gibberellin A15|C14162	351.1578095	-1	[M+Na-2H]-	MXCOJKLBLFWFNI-FIZMDDMCSA-N	C20H26O4	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)COC2=O	C19-gibberellin 6-carboxylic acids	183.5197767
Gibberellin A15|C14162	375.1813095	-1	[M+HCOO]-	MXCOJKLBLFWFNI-FIZMDDMCSA-N	C20H26O4	CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)COC2=O	C19-gibberellin 6-carboxylic acids	183.4024572
Phenyl salicylate|C14163	213.0556943	-1	[M-H]-	ZQBAKBUEJOMQEX-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O	Depsides and depsidones	148.1155567
Phenyl salicylate|C14163	235.0376943	-1	[M+Na-2H]-	ZQBAKBUEJOMQEX-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O	Depsides and depsidones	147.8424908
Phenyl salicylate|C14163	259.0611943	-1	[M+HCOO]-	ZQBAKBUEJOMQEX-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O	Depsides and depsidones	147.6365552
Acetrizoic acid|C14164	555.7408871	-1	[M-H]-	GNOGSFBXBWBTIG-UHFFFAOYSA-N	C9H6I3NO3	CC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I	Acylaminobenzoic acid and derivatives	179.9188967
Acetrizoic acid|C14164	577.7228871	-1	[M+Na-2H]-	GNOGSFBXBWBTIG-UHFFFAOYSA-N	C9H6I3NO3	CC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I	Acylaminobenzoic acid and derivatives	181.7735275
Acetrizoic acid|C14164	601.7463871	-1	[M+HCOO]-	GNOGSFBXBWBTIG-UHFFFAOYSA-N	C9H6I3NO3	CC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I	Acylaminobenzoic acid and derivatives	183.9014356
Metrizoic acid|C14165	626.7780009	-1	[M-H]-	GGGDNPWHMNJRFN-UHFFFAOYSA-N	C12H11I3N2O4	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I	Acylaminobenzoic acid and derivatives	202.253609
Metrizoic acid|C14165	648.7600009	-1	[M+Na-2H]-	GGGDNPWHMNJRFN-UHFFFAOYSA-N	C12H11I3N2O4	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I	Acylaminobenzoic acid and derivatives	204.2406457
Metrizoic acid|C14165	672.7835009	-1	[M+HCOO]-	GGGDNPWHMNJRFN-UHFFFAOYSA-N	C12H11I3N2O4	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I	Acylaminobenzoic acid and derivatives	206.5229419
alpha-Eucaine|C14166	332.1867086	-1	[M-H]-	MJMZACWQGQGLBI-UHFFFAOYSA-N	C19H27NO4	CC1(CC(CC(N1C)(C)C)(C(=O)OC)OC(=O)C2=CC=CC=C2)C	Benzoic acid esters	187.3089336
alpha-Eucaine|C14166	354.1687086	-1	[M+Na-2H]-	MJMZACWQGQGLBI-UHFFFAOYSA-N	C19H27NO4	CC1(CC(CC(N1C)(C)C)(C(=O)OC)OC(=O)C2=CC=CC=C2)C	Benzoic acid esters	187.7077115
alpha-Eucaine|C14166	378.1922086	-1	[M+HCOO]-	MJMZACWQGQGLBI-UHFFFAOYSA-N	C19H27NO4	CC1(CC(CC(N1C)(C)C)(C(=O)OC)OC(=O)C2=CC=CC=C2)C	Benzoic acid esters	188.2789793
beta-Eucaine|C14167	246.1499291	-1	[M-H]-	ZYHGIAPHLSTGMX-UHFFFAOYSA-N	C15H21NO2	CC1CC(CC(N1)(C)C)OC(=O)C2=CC=CC=C2	Benzoic acid esters	164.0224992
beta-Eucaine|C14167	268.1319291	-1	[M+Na-2H]-	ZYHGIAPHLSTGMX-UHFFFAOYSA-N	C15H21NO2	CC1CC(CC(N1)(C)C)OC(=O)C2=CC=CC=C2	Benzoic acid esters	164.2784623
beta-Eucaine|C14167	292.1554291	-1	[M+HCOO]-	ZYHGIAPHLSTGMX-UHFFFAOYSA-N	C15H21NO2	CC1CC(CC(N1)(C)C)OC(=O)C2=CC=CC=C2	Benzoic acid esters	164.6724694
3-(Dimethylamino)propyl benzoate|C14168	206.1186289	-1	[M-H]-	HYFRSDYVPRIFOE-UHFFFAOYSA-N	C12H17NO2	CN(C)CCCOC(=O)C1=CC=CC=C1	Benzoic acid esters	151.4565173
3-(Dimethylamino)propyl benzoate|C14168	228.1006289	-1	[M+Na-2H]-	HYFRSDYVPRIFOE-UHFFFAOYSA-N	C12H17NO2	CN(C)CCCOC(=O)C1=CC=CC=C1	Benzoic acid esters	152.2132729
3-(Dimethylamino)propyl benzoate|C14168	252.1241289	-1	[M+HCOO]-	HYFRSDYVPRIFOE-UHFFFAOYSA-N	C12H17NO2	CN(C)CCCOC(=O)C1=CC=CC=C1	Benzoic acid esters	153.1359673
Stovaine|C14169	234.1499291	-1	[M-H]-	FDMBBCOBEAVDAO-UHFFFAOYSA-N	C14H21NO2	CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1	Benzoic acid esters	159.9087525
Stovaine|C14169	256.1319291	-1	[M+Na-2H]-	FDMBBCOBEAVDAO-UHFFFAOYSA-N	C14H21NO2	CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1	Benzoic acid esters	160.5865395
Stovaine|C14169	280.1554291	-1	[M+HCOO]-	FDMBBCOBEAVDAO-UHFFFAOYSA-N	C14H21NO2	CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1	Benzoic acid esters	161.4321904
p-Aminosalicylic acid methyl ester|C14170	166.0509432	-1	[M-H]-	QQOXBFUTRLDXDP-UHFFFAOYSA-N	C8H9NO3	COC(=O)C1=C(C=C(C=C1)N)O	o-Hydroxybenzoic acid esters	133.9644215
p-Aminosalicylic acid methyl ester|C14170	188.0329432	-1	[M+Na-2H]-	QQOXBFUTRLDXDP-UHFFFAOYSA-N	C8H9NO3	COC(=O)C1=C(C=C(C=C1)N)O	o-Hydroxybenzoic acid esters	135.08524
p-Aminosalicylic acid methyl ester|C14170	212.0564432	-1	[M+HCOO]-	QQOXBFUTRLDXDP-UHFFFAOYSA-N	C8H9NO3	COC(=O)C1=C(C=C(C=C1)N)O	o-Hydroxybenzoic acid esters	136.3832545
Orthoform|C14171	166.0509432	-1	[M-H]-	VNQABZCSYCTZMS-UHFFFAOYSA-N	C8H9NO3	COC(=O)C1=CC(=C(C=C1)O)N	p-Hydroxybenzoic acid alkyl esters	133.9644215
Orthoform|C14171	188.0329432	-1	[M+Na-2H]-	VNQABZCSYCTZMS-UHFFFAOYSA-N	C8H9NO3	COC(=O)C1=CC(=C(C=C1)O)N	p-Hydroxybenzoic acid alkyl esters	135.08524
Orthoform|C14171	212.0564432	-1	[M+HCOO]-	VNQABZCSYCTZMS-UHFFFAOYSA-N	C8H9NO3	COC(=O)C1=CC(=C(C=C1)O)N	p-Hydroxybenzoic acid alkyl esters	136.3832545
Hexylcaine|C14172	260.1655792	-1	[M-H]-	DKLKMKYDWHYZTD-UHFFFAOYSA-N	C16H23NO2	CC(CNC1CCCCC1)OC(=O)C2=CC=CC=C2	Benzoic acid esters	165.9874868
Hexylcaine|C14172	282.1475792	-1	[M+Na-2H]-	DKLKMKYDWHYZTD-UHFFFAOYSA-N	C16H23NO2	CC(CNC1CCCCC1)OC(=O)C2=CC=CC=C2	Benzoic acid esters	166.3253099
Hexylcaine|C14172	306.1710792	-1	[M+HCOO]-	DKLKMKYDWHYZTD-UHFFFAOYSA-N	C16H23NO2	CC(CNC1CCCCC1)OC(=O)C2=CC=CC=C2	Benzoic acid esters	166.8119135
Piperocaine|C14173	260.1655792	-1	[M-H]-	YQKAVWCGQQXBGW-UHFFFAOYSA-N	C16H23NO2	CC1CCCCN1CCCOC(=O)C2=CC=CC=C2	Benzoic acid esters	166.9898259
Piperocaine|C14173	282.1475792	-1	[M+Na-2H]-	YQKAVWCGQQXBGW-UHFFFAOYSA-N	C16H23NO2	CC1CCCCN1CCCOC(=O)C2=CC=CC=C2	Benzoic acid esters	167.3348411
Piperocaine|C14173	306.1710792	-1	[M+HCOO]-	YQKAVWCGQQXBGW-UHFFFAOYSA-N	C16H23NO2	CC1CCCCN1CCCOC(=O)C2=CC=CC=C2	Benzoic acid esters	167.8318306
Allocain-S|C14174	310.1812292	-1	[M-H]-	YOGZOJPVXCHKKZ-UHFFFAOYSA-N	C20H25NO2	CCN(CC)C(C)C(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2	Benzoic acid esters	181.6897952
Allocain-S|C14174	332.1632292	-1	[M+Na-2H]-	YOGZOJPVXCHKKZ-UHFFFAOYSA-N	C20H25NO2	CCN(CC)C(C)C(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2	Benzoic acid esters	181.5415906
Allocain-S|C14174	356.1867292	-1	[M+HCOO]-	YOGZOJPVXCHKKZ-UHFFFAOYSA-N	C20H25NO2	CCN(CC)C(C)C(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2	Benzoic acid esters	181.5119416
Diethyl phthalate|C14175	221.081909	-1	[M-H]-	FLKPEMZONWLCSK-UHFFFAOYSA-N	C12H14O4	CCOC(=O)C1=CC=CC=C1C(=O)OCC	Benzoic acid esters	151.565679
Diethyl phthalate|C14175	243.063909	-1	[M+Na-2H]-	FLKPEMZONWLCSK-UHFFFAOYSA-N	C12H14O4	CCOC(=O)C1=CC=CC=C1C(=O)OCC	Benzoic acid esters	151.9684228
Diethyl phthalate|C14175	267.087409	-1	[M+HCOO]-	FLKPEMZONWLCSK-UHFFFAOYSA-N	C12H14O4	CCOC(=O)C1=CC=CC=C1C(=O)OCC	Benzoic acid esters	152.5042644
Chlordane|C14176	404.7904717	-1	[M-H]-	BIWJNBZANLAXMG-UHFFFAOYSA-N	C10H6Cl8	C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	158.6911229
Chlordane|C14176	426.7724717	-1	[M+Na-2H]-	BIWJNBZANLAXMG-UHFFFAOYSA-N	C10H6Cl8	C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	158.6275032
Chlordane|C14176	450.7959717	-1	[M+HCOO]-	BIWJNBZANLAXMG-UHFFFAOYSA-N	C10H6Cl8	C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	158.672966
Sulfoacetate|C14179	138.9706443	-1	[M-H]-	AGGIJOLULBJGTQ-UHFFFAOYSA-N	C2H4O5S	C(C(=O)O)S(=O)(=O)O	Organosulfonic acids	123.2654335
Sulfoacetate|C14179	160.9526443	-1	[M+Na-2H]-	AGGIJOLULBJGTQ-UHFFFAOYSA-N	C2H4O5S	C(C(=O)O)S(=O)(=O)O	Organosulfonic acids	126.5088894
Sulfoacetate|C14179	184.9761443	-1	[M+HCOO]-	AGGIJOLULBJGTQ-UHFFFAOYSA-N	C2H4O5S	C(C(=O)O)S(=O)(=O)O	Organosulfonic acids	130.0912543
S-(Hydroxymethyl)glutathione|C14180	336.0870711	-1	[M-H]-	PIUSLWSYOYFRFR-BQBZGAKWSA-N	C11H19N3O7S	C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	171.1205288
S-(Hydroxymethyl)glutathione|C14180	358.0690711	-1	[M+Na-2H]-	PIUSLWSYOYFRFR-BQBZGAKWSA-N	C11H19N3O7S	C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	171.3876172
S-(Hydroxymethyl)glutathione|C14180	382.0925711	-1	[M+HCOO]-	PIUSLWSYOYFRFR-BQBZGAKWSA-N	C11H19N3O7S	C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	171.8021764
2-Benzothiazolesulfonamide|C14181	212.9797695	-1	[M-H]-	SDYMYAFSQACTQP-UHFFFAOYSA-N	C7H6N2O2S2	C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)N	Benzothiazoles	137.9351005
2-Benzothiazolesulfonamide|C14181	234.9617695	-1	[M+Na-2H]-	SDYMYAFSQACTQP-UHFFFAOYSA-N	C7H6N2O2S2	C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)N	Benzothiazoles	138.4139163
2-Benzothiazolesulfonamide|C14181	258.9852695	-1	[M+HCOO]-	SDYMYAFSQACTQP-UHFFFAOYSA-N	C7H6N2O2S2	C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)N	Benzothiazoles	139.0143634
1,3-Benzenedisulfonamide|C14182	234.9852488	-1	[M-H]-	HUYYFHGIHVULSU-UHFFFAOYSA-N	C6H8N2O4S2	C1=CC(=CC(=C1)S(=O)(=O)N)S(=O)(=O)N	Benzenesulfonamides	139.3720009
1,3-Benzenedisulfonamide|C14182	256.9672488	-1	[M+Na-2H]-	HUYYFHGIHVULSU-UHFFFAOYSA-N	C6H8N2O4S2	C1=CC(=CC(=C1)S(=O)(=O)N)S(=O)(=O)N	Benzenesulfonamides	140.0835817
1,3-Benzenedisulfonamide|C14182	280.9907488	-1	[M+HCOO]-	HUYYFHGIHVULSU-UHFFFAOYSA-N	C6H8N2O4S2	C1=CC(=CC(=C1)S(=O)(=O)N)S(=O)(=O)N	Benzenesulfonamides	140.9409232
Compactin diol lactone|C14183	305.1758095	-1	[M-H]-	WWSNTLOVYSRDEL-DZSDEGEFSA-N	C18H26O4	C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)O	Delta valerolactones	181.0351456
Compactin diol lactone|C14183	327.1578095	-1	[M+Na-2H]-	WWSNTLOVYSRDEL-DZSDEGEFSA-N	C18H26O4	C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)O	Delta valerolactones	181.2421098
Compactin diol lactone|C14183	351.1813095	-1	[M+HCOO]-	WWSNTLOVYSRDEL-DZSDEGEFSA-N	C18H26O4	C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)O	Delta valerolactones	181.610379
Mirex|C14184	538.6189322	-1	[M-H]-	GVYLCNUFSHDAAW-UHFFFAOYSA-N	C10Cl12	C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl	Monoterpenoids	149.4675555
Mirex|C14184	560.6009322	-1	[M+Na-2H]-	GVYLCNUFSHDAAW-UHFFFAOYSA-N	C10Cl12	C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl	Monoterpenoids	148.8366284
Mirex|C14184	584.6244322	-1	[M+HCOO]-	GVYLCNUFSHDAAW-UHFFFAOYSA-N	C10Cl12	C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl	Monoterpenoids	148.2850234
Heptachlor|C14185	368.813794	-1	[M-H]-	FRCCEHPWNOQAEU-UHFFFAOYSA-N	C10H5Cl7	C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	154.0160614
Heptachlor|C14185	390.795794	-1	[M+Na-2H]-	FRCCEHPWNOQAEU-UHFFFAOYSA-N	C10H5Cl7	C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	153.885128
Heptachlor|C14185	414.819294	-1	[M+HCOO]-	FRCCEHPWNOQAEU-UHFFFAOYSA-N	C10H5Cl7	C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	153.8512041
Prometon|C14186	224.1516604	-1	[M-H]-	ISEUFVQQFVOBCY-UHFFFAOYSA-N	C10H19N5O	CC(C)NC1=NC(=NC(=N1)OC)NC(C)C	2-methoxy-1,3,5-triazines	154.6494155
Prometon|C14186	246.1336604	-1	[M+Na-2H]-	ISEUFVQQFVOBCY-UHFFFAOYSA-N	C10H19N5O	CC(C)NC1=NC(=NC(=N1)OC)NC(C)C	2-methoxy-1,3,5-triazines	155.4999453
Prometon|C14186	270.1571604	-1	[M+HCOO]-	ISEUFVQQFVOBCY-UHFFFAOYSA-N	C10H19N5O	CC(C)NC1=NC(=NC(=N1)OC)NC(C)C	2-methoxy-1,3,5-triazines	156.5234404
1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane|C14187	350.9073888	-1	[M-H]-	CVUGPAFCQJIYDT-UHFFFAOYSA-N	C14H9Cl5	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	144.4712278
1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane|C14187	372.8893888	-1	[M+Na-2H]-	CVUGPAFCQJIYDT-UHFFFAOYSA-N	C14H9Cl5	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	143.6615389
1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane|C14187	396.9128888	-1	[M+HCOO]-	CVUGPAFCQJIYDT-UHFFFAOYSA-N	C14H9Cl5	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	142.9062916
3-tert-Butylphenol|C14188	149.0971652	-1	[M-H]-	CYEKUDPFXBLGHH-UHFFFAOYSA-N	C10H14O	CC(C)(C)C1=CC(=CC=C1)O	Phenylpropanes	130.3445753
3-tert-Butylphenol|C14188	171.0791652	-1	[M+Na-2H]-	CYEKUDPFXBLGHH-UHFFFAOYSA-N	C10H14O	CC(C)(C)C1=CC(=CC=C1)O	Phenylpropanes	131.7296868
3-tert-Butylphenol|C14188	195.1026652	-1	[M+HCOO]-	CYEKUDPFXBLGHH-UHFFFAOYSA-N	C10H14O	CC(C)(C)C1=CC(=CC=C1)O	Phenylpropanes	133.3165948
2,4,6-Trichloro-4'-biphenylol|C14189	270.9489479	-1	[M-H]-	LTQJFLVGNGVJCX-UHFFFAOYSA-N	C12H7Cl3O	C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)O	Polychlorinated biphenyls	141.1922785
2,4,6-Trichloro-4'-biphenylol|C14189	292.9309479	-1	[M+Na-2H]-	LTQJFLVGNGVJCX-UHFFFAOYSA-N	C12H7Cl3O	C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)O	Polychlorinated biphenyls	140.6822064
2,4,6-Trichloro-4'-biphenylol|C14189	316.9544479	-1	[M+HCOO]-	LTQJFLVGNGVJCX-UHFFFAOYSA-N	C12H7Cl3O	C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)O	Polychlorinated biphenyls	140.2320863
2,3,4,5-Tetrachloro-4'-biphenylol|C14190	304.9099756	-1	[M-H]-	RESKVBRHSNTJNG-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O	Polychlorinated biphenyls	138.8486653
2,3,4,5-Tetrachloro-4'-biphenylol|C14190	326.8919756	-1	[M+Na-2H]-	RESKVBRHSNTJNG-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O	Polychlorinated biphenyls	138.099851
2,3,4,5-Tetrachloro-4'-biphenylol|C14190	350.9154756	-1	[M+HCOO]-	RESKVBRHSNTJNG-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O	Polychlorinated biphenyls	137.3959536
2-Chloro-4,4'-biphenyldiol|C14191	219.0218073	-1	[M-H]-	SDDOUBZCBHJDLO-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=CC=C1C2=C(C=C(C=C2)O)Cl)O	Biphenols	143.85058
2-Chloro-4,4'-biphenyldiol|C14191	241.0038073	-1	[M+Na-2H]-	SDDOUBZCBHJDLO-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=CC=C1C2=C(C=C(C=C2)O)Cl)O	Biphenols	143.7027404
2-Chloro-4,4'-biphenyldiol|C14191	265.0273073	-1	[M+HCOO]-	SDDOUBZCBHJDLO-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=CC=C1C2=C(C=C(C=C2)O)Cl)O	Biphenols	143.6395929
2,6-Dichloro-4'-biphenylol|C14192	236.9879203	-1	[M-H]-	WJZSSXLAIVPJLA-UHFFFAOYSA-N	C12H8Cl2O	C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)O)Cl	Polychlorinated biphenyls	140.4368092
2,6-Dichloro-4'-biphenylol|C14192	258.9699203	-1	[M+Na-2H]-	WJZSSXLAIVPJLA-UHFFFAOYSA-N	C12H8Cl2O	C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)O)Cl	Polychlorinated biphenyls	140.1548959
2,6-Dichloro-4'-biphenylol|C14192	282.9934203	-1	[M+HCOO]-	WJZSSXLAIVPJLA-UHFFFAOYSA-N	C12H8Cl2O	C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)O)Cl	Polychlorinated biphenyls	139.9463187
2,5-Dichloro-4'-biphenylol|C14193	236.9879203	-1	[M-H]-	BTORSXCJJIWNIS-UHFFFAOYSA-N	C12H8Cl2O	C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)O	Polychlorinated biphenyls	140.4261108
2,5-Dichloro-4'-biphenylol|C14193	258.9699203	-1	[M+Na-2H]-	BTORSXCJJIWNIS-UHFFFAOYSA-N	C12H8Cl2O	C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)O	Polychlorinated biphenyls	140.1448469
2,5-Dichloro-4'-biphenylol|C14193	282.9934203	-1	[M+HCOO]-	BTORSXCJJIWNIS-UHFFFAOYSA-N	C12H8Cl2O	C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)O	Polychlorinated biphenyls	139.9369758
3,3',5,5'-Tetrachloro-4,4'-biphenyldiol|C14194	320.9048902	-1	[M-H]-	YCYDXOVJXVALHY-UHFFFAOYSA-N	C12H6Cl4O2	C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl	Biphenols	144.0229539
3,3',5,5'-Tetrachloro-4,4'-biphenyldiol|C14194	342.8868902	-1	[M+Na-2H]-	YCYDXOVJXVALHY-UHFFFAOYSA-N	C12H6Cl4O2	C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl	Biphenols	143.294486
3,3',5,5'-Tetrachloro-4,4'-biphenyldiol|C14194	366.9103902	-1	[M+HCOO]-	YCYDXOVJXVALHY-UHFFFAOYSA-N	C12H6Cl4O2	C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl	Biphenols	142.6161049
4-Chloro-4'-biphenylol|C14195	203.0268927	-1	[M-H]-	ICVFJPSNAUMFCW-UHFFFAOYSA-N	C12H9ClO	C1=CC(=CC=C1C2=CC=C(C=C2)Cl)O	Chlorinated biphenyls	140.1118376
4-Chloro-4'-biphenylol|C14195	225.0088927	-1	[M+Na-2H]-	ICVFJPSNAUMFCW-UHFFFAOYSA-N	C12H9ClO	C1=CC(=CC=C1C2=CC=C(C=C2)Cl)O	Chlorinated biphenyls	140.059838
4-Chloro-4'-biphenylol|C14195	249.0323927	-1	[M+HCOO]-	ICVFJPSNAUMFCW-UHFFFAOYSA-N	C12H9ClO	C1=CC(=CC=C1C2=CC=C(C=C2)Cl)O	Chlorinated biphenyls	140.0974252
2,3,5,6-Tetrachloro-4,4'-biphenyldiol|C14196	320.9048902	-1	[M-H]-	ZTJLKJPIKUPJIB-UHFFFAOYSA-N	C12H6Cl4O2	C1=CC(=CC=C1C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl)O	Biphenols	144.0271921
2,3,5,6-Tetrachloro-4,4'-biphenyldiol|C14196	342.8868902	-1	[M+Na-2H]-	ZTJLKJPIKUPJIB-UHFFFAOYSA-N	C12H6Cl4O2	C1=CC(=CC=C1C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl)O	Biphenols	143.2974588
2,3,5,6-Tetrachloro-4,4'-biphenyldiol|C14196	366.9103902	-1	[M+HCOO]-	ZTJLKJPIKUPJIB-UHFFFAOYSA-N	C12H6Cl4O2	C1=CC(=CC=C1C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl)O	Biphenols	142.6177048
2,2',3,3',6,6'-Hexachloro-4-biphenylol|C14197	372.8320309	-1	[M-H]-	RKIONRVDQIIZMY-UHFFFAOYSA-N	C12H4Cl6O	C1=CC(=C(C(=C1Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	Polychlorinated biphenyls	124.9277059
2,2',3,3',6,6'-Hexachloro-4-biphenylol|C14197	394.8140309	-1	[M+Na-2H]-	RKIONRVDQIIZMY-UHFFFAOYSA-N	C12H4Cl6O	C1=CC(=C(C(=C1Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	Polychlorinated biphenyls	123.6906443
2,2',3,3',6,6'-Hexachloro-4-biphenylol|C14197	418.8375309	-1	[M+HCOO]-	RKIONRVDQIIZMY-UHFFFAOYSA-N	C12H4Cl6O	C1=CC(=C(C(=C1Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	Polychlorinated biphenyls	122.4686217
2,2'3,4',6,6'-Hexachloro-4-biphenylol|C14198	372.8320309	-1	[M-H]-	CTRVPKRXJXIHDV-UHFFFAOYSA-N	C12H4Cl6O	C1=C(C=C(C(=C1Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	Polychlorinated biphenyls	125.8546028
2,2'3,4',6,6'-Hexachloro-4-biphenylol|C14198	394.8140309	-1	[M+Na-2H]-	CTRVPKRXJXIHDV-UHFFFAOYSA-N	C12H4Cl6O	C1=C(C=C(C(=C1Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	Polychlorinated biphenyls	124.6190714
2,2'3,4',6,6'-Hexachloro-4-biphenylol|C14198	418.8375309	-1	[M+HCOO]-	CTRVPKRXJXIHDV-UHFFFAOYSA-N	C12H4Cl6O	C1=C(C=C(C(=C1Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	Polychlorinated biphenyls	123.3996473
2,2',5,5'-Tetrachlorobiphenyl|C14199	288.915061	-1	[M-H]-	HCWZEPKLWVAEOV-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl	Polychlorinated biphenyls	131.1574982
2,2',5,5'-Tetrachlorobiphenyl|C14199	310.897061	-1	[M+Na-2H]-	HCWZEPKLWVAEOV-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl	Polychlorinated biphenyls	130.4046445
2,2',5,5'-Tetrachlorobiphenyl|C14199	334.920561	-1	[M+HCOO]-	HCWZEPKLWVAEOV-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl	Polychlorinated biphenyls	129.6906986
4-tert-Butylphenol|C14200	149.0971652	-1	[M-H]-	QHPQWRBYOIRBIT-UHFFFAOYSA-N	C10H14O	CC(C)(C)C1=CC=C(C=C1)O	Phenylpropanes	131.4465028
4-tert-Butylphenol|C14200	171.0791652	-1	[M+Na-2H]-	QHPQWRBYOIRBIT-UHFFFAOYSA-N	C10H14O	CC(C)(C)C1=CC=C(C=C1)O	Phenylpropanes	132.8289746
4-tert-Butylphenol|C14200	195.1026652	-1	[M+HCOO]-	QHPQWRBYOIRBIT-UHFFFAOYSA-N	C10H14O	CC(C)(C)C1=CC=C(C=C1)O	Phenylpropanes	134.4143288
2,2',4,4',5,5'-Hexachlorobiphenyl|C14201	356.8371162	-1	[M-H]-	MVWHGTYKUMDIHL-UHFFFAOYSA-N	C12H4Cl6	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	Polychlorinated biphenyls	118.7666198
2,2',4,4',5,5'-Hexachlorobiphenyl|C14201	378.8191162	-1	[M+Na-2H]-	MVWHGTYKUMDIHL-UHFFFAOYSA-N	C12H4Cl6	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	Polychlorinated biphenyls	117.454728
2,2',4,4',5,5'-Hexachlorobiphenyl|C14201	402.8426162	-1	[M+HCOO]-	MVWHGTYKUMDIHL-UHFFFAOYSA-N	C12H4Cl6	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	Polychlorinated biphenyls	116.1491673
2,2',4,4',6,6'-Hexachlorobiphenyl|C14202	356.8371162	-1	[M-H]-	ICOAEPDGFWLUTI-UHFFFAOYSA-N	C12H4Cl6	C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	118.7666198
2,2',4,4',6,6'-Hexachlorobiphenyl|C14202	378.8191162	-1	[M+Na-2H]-	ICOAEPDGFWLUTI-UHFFFAOYSA-N	C12H4Cl6	C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	117.454728
2,2',4,4',6,6'-Hexachlorobiphenyl|C14202	402.8426162	-1	[M+HCOO]-	ICOAEPDGFWLUTI-UHFFFAOYSA-N	C12H4Cl6	C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	116.1491673
2,2',3,3',5,5'-Hexachloro-6-biphenylol|C14203	372.8320309	-1	[M-H]-	DAGZTNVPVSJCJP-UHFFFAOYSA-N	C12H4Cl6O	C1=C(C=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl	Polychlorinated biphenyls	124.0009538
2,2',3,3',5,5'-Hexachloro-6-biphenylol|C14203	394.8140309	-1	[M+Na-2H]-	DAGZTNVPVSJCJP-UHFFFAOYSA-N	C12H4Cl6O	C1=C(C=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl	Polychlorinated biphenyls	122.7638466
2,2',3,3',5,5'-Hexachloro-6-biphenylol|C14203	418.8375309	-1	[M+HCOO]-	DAGZTNVPVSJCJP-UHFFFAOYSA-N	C12H4Cl6O	C1=C(C=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl	Polychlorinated biphenyls	121.5408044
Hydroxyflutamide|C14204	291.0597916	-1	[M-H]-	YPQLFJODEKMJEF-UHFFFAOYSA-N	C11H11F3N2O4	CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O	Trifluoromethylbenzenes	158.7698339
Hydroxyflutamide|C14204	313.0417916	-1	[M+Na-2H]-	YPQLFJODEKMJEF-UHFFFAOYSA-N	C11H11F3N2O4	CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O	Trifluoromethylbenzenes	158.5378439
Hydroxyflutamide|C14204	337.0652916	-1	[M+HCOO]-	YPQLFJODEKMJEF-UHFFFAOYSA-N	C11H11F3N2O4	CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O	Trifluoromethylbenzenes	158.3920891
4-tert-Octylphenol|C14205	205.1597655	-1	[M-H]-	ISAVYTVYFVQUDY-UHFFFAOYSA-N	C14H22O	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O	Phenylpropanes	152.2185267
4-tert-Octylphenol|C14205	227.1417655	-1	[M+Na-2H]-	ISAVYTVYFVQUDY-UHFFFAOYSA-N	C14H22O	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O	Phenylpropanes	152.7486026
4-tert-Octylphenol|C14205	251.1652655	-1	[M+HCOO]-	ISAVYTVYFVQUDY-UHFFFAOYSA-N	C14H22O	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O	Phenylpropanes	153.4322142
M1|C14206	301.9992133	-1	[M-H]-	KTXGWKXVQGCPAR-UHFFFAOYSA-N	C12H11Cl2NO4	CC(C=C)(C(=O)O)OC(=O)NC1=CC(=CC(=C1)Cl)Cl	Dichlorobenzenes	158.9729735
M1|C14206	323.9812133	-1	[M+Na-2H]-	KTXGWKXVQGCPAR-UHFFFAOYSA-N	C12H11Cl2NO4	CC(C=C)(C(=O)O)OC(=O)NC1=CC(=CC(=C1)Cl)Cl	Dichlorobenzenes	158.8923698
M1|C14206	348.0047133	-1	[M+HCOO]-	KTXGWKXVQGCPAR-UHFFFAOYSA-N	C12H11Cl2NO4	CC(C=C)(C(=O)O)OC(=O)NC1=CC(=CC(=C1)Cl)Cl	Dichlorobenzenes	158.9099505
M2|C14207	258.009384	-1	[M-H]-	FBYYIBNYONAZCU-UHFFFAOYSA-N	C11H11Cl2NO2	CC(C=C)(C(=O)NC1=CC(=CC(=C1)Cl)Cl)O	Dichlorobenzenes	151.1546884
M2|C14207	279.991384	-1	[M+Na-2H]-	FBYYIBNYONAZCU-UHFFFAOYSA-N	C11H11Cl2NO2	CC(C=C)(C(=O)NC1=CC(=CC(=C1)Cl)Cl)O	Dichlorobenzenes	151.5665627
M2|C14207	304.014884	-1	[M+HCOO]-	FBYYIBNYONAZCU-UHFFFAOYSA-N	C11H11Cl2NO2	CC(C=C)(C(=O)NC1=CC(=CC(=C1)Cl)Cl)O	Dichlorobenzenes	152.1103328
Promegestone|C14208	325.2172804	-1	[M-H]-	QFFCYTLOTYIJMR-XMGTWHOFSA-N	C22H30O2	CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C	20-oxosteroids	190.461502
Promegestone|C14208	347.1992804	-1	[M+Na-2H]-	QFFCYTLOTYIJMR-XMGTWHOFSA-N	C22H30O2	CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C	20-oxosteroids	190.8693794
Promegestone|C14208	371.2227804	-1	[M+HCOO]-	QFFCYTLOTYIJMR-XMGTWHOFSA-N	C22H30O2	CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C	20-oxosteroids	191.4665884
4-Hydroxyestradiol-17beta|C14209	287.1652448	-1	[M-H]-	QOZFCKXEVSGWGS-ZHIYBZGJSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O	Estrogens and derivatives	176.1379065
4-Hydroxyestradiol-17beta|C14209	309.1472448	-1	[M+Na-2H]-	QOZFCKXEVSGWGS-ZHIYBZGJSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O	Estrogens and derivatives	175.9807306
4-Hydroxyestradiol-17beta|C14209	333.1707448	-1	[M+HCOO]-	QOZFCKXEVSGWGS-ZHIYBZGJSA-N	C18H24O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O	Estrogens and derivatives	175.9418069
4-Androstenediol|C14210	289.2172804	-1	[M-H]-	BTTWKVFKBPAFDK-LOVVWNRFSA-N	C19H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@]34C)O	Androgens and derivatives	178.7334085
4-Androstenediol|C14210	311.1992804	-1	[M+Na-2H]-	BTTWKVFKBPAFDK-LOVVWNRFSA-N	C19H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@]34C)O	Androgens and derivatives	178.9218995
4-Androstenediol|C14210	335.2227804	-1	[M+HCOO]-	BTTWKVFKBPAFDK-LOVVWNRFSA-N	C19H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@]34C)O	Androgens and derivatives	179.26494
Butylbenzyl phthalate|C14211	311.1288593	-1	[M-H]-	IRIAEXORFWYRCZ-UHFFFAOYSA-N	C19H20O4	CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2	Benzoic acid esters	176.9918713
Butylbenzyl phthalate|C14211	333.1108593	-1	[M+Na-2H]-	IRIAEXORFWYRCZ-UHFFFAOYSA-N	C19H20O4	CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2	Benzoic acid esters	176.9077783
Butylbenzyl phthalate|C14211	357.1343593	-1	[M+HCOO]-	IRIAEXORFWYRCZ-UHFFFAOYSA-N	C19H20O4	CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2	Benzoic acid esters	176.9436254
Nafoxidine|C14212	424.2281795	-1	[M-H]-	JEYWNNAZDLFBFF-UHFFFAOYSA-N	C29H31NO2	COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCCC5	Phenylnaphthalenes	206.6197702
Nafoxidine|C14212	446.2101795	-1	[M+Na-2H]-	JEYWNNAZDLFBFF-UHFFFAOYSA-N	C29H31NO2	COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCCC5	Phenylnaphthalenes	206.8548512
Nafoxidine|C14212	470.2336795	-1	[M+HCOO]-	JEYWNNAZDLFBFF-UHFFFAOYSA-N	C29H31NO2	COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCCC5	Phenylnaphthalenes	207.275427
Aurin|C14213	289.0869944	-1	[M-H]-	FYEHYMARPSSOBO-UHFFFAOYSA-N	C19H14O3	C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O	Diphenylmethanes	170.7474477
Aurin|C14213	311.0689944	-1	[M+Na-2H]-	FYEHYMARPSSOBO-UHFFFAOYSA-N	C19H14O3	C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O	Diphenylmethanes	169.9451604
Aurin|C14213	335.0924944	-1	[M+HCOO]-	FYEHYMARPSSOBO-UHFFFAOYSA-N	C19H14O3	C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O	Diphenylmethanes	169.1959072
Dibutyl phthalate|C14214	277.1445094	-1	[M-H]-	DOIRQSBPFJWKBE-UHFFFAOYSA-N	C16H22O4	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	Benzoic acid esters	168.4009842
Dibutyl phthalate|C14214	299.1265094	-1	[M+Na-2H]-	DOIRQSBPFJWKBE-UHFFFAOYSA-N	C16H22O4	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	Benzoic acid esters	168.9432014
Dibutyl phthalate|C14214	323.1500094	-1	[M+HCOO]-	DOIRQSBPFJWKBE-UHFFFAOYSA-N	C16H22O4	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	Benzoic acid esters	169.6554474
2,4-Dihydroxybenzophenone|C14215	213.0556943	-1	[M-H]-	ZXDDPOHVAMWLBH-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O	Benzophenones	147.2057305
2,4-Dihydroxybenzophenone|C14215	235.0376943	-1	[M+Na-2H]-	ZXDDPOHVAMWLBH-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O	Benzophenones	146.9626579
2,4-Dihydroxybenzophenone|C14215	259.0611943	-1	[M+HCOO]-	ZXDDPOHVAMWLBH-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O	Benzophenones	146.7997236
4,4'-Sulfonyldiphenol|C14216	249.0226799	-1	[M-H]-	VPWNQTHUCYMVMZ-UHFFFAOYSA-N	C12H10O4S	C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O	Benzenesulfonyl compounds	152.2216176
4,4'-Sulfonyldiphenol|C14216	271.0046799	-1	[M+Na-2H]-	VPWNQTHUCYMVMZ-UHFFFAOYSA-N	C12H10O4S	C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O	Benzenesulfonyl compounds	152.0041051
4,4'-Sulfonyldiphenol|C14216	295.0281799	-1	[M+HCOO]-	VPWNQTHUCYMVMZ-UHFFFAOYSA-N	C12H10O4S	C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O	Benzenesulfonyl compounds	151.8633767
1,6-Dimethylnaphthalene|C14217	155.0866005	-1	[M-H]-	CBMXCNPQDUJNHT-UHFFFAOYSA-N	C12H12	CC1=CC2=C(C=C1)C(=CC=C2)C	Naphthalenes	132.2433719
1,6-Dimethylnaphthalene|C14217	177.0686005	-1	[M+Na-2H]-	CBMXCNPQDUJNHT-UHFFFAOYSA-N	C12H12	CC1=CC2=C(C=C1)C(=CC=C2)C	Naphthalenes	132.6736337
1,6-Dimethylnaphthalene|C14217	201.0921005	-1	[M+HCOO]-	CBMXCNPQDUJNHT-UHFFFAOYSA-N	C12H12	CC1=CC2=C(C=C1)C(=CC=C2)C	Naphthalenes	133.2241515
Octane-1,8-diol|C14218	145.12338	-1	[M-H]-	OEIJHBUUFURJLI-UHFFFAOYSA-N	C8H18O2	C(CCCCO)CCCO	Fatty alcohols	135.819053
Octane-1,8-diol|C14218	167.10538	-1	[M+Na-2H]-	OEIJHBUUFURJLI-UHFFFAOYSA-N	C8H18O2	C(CCCCO)CCCO	Fatty alcohols	138.0370691
Octane-1,8-diol|C14218	191.12888	-1	[M+HCOO]-	OEIJHBUUFURJLI-UHFFFAOYSA-N	C8H18O2	C(CCCCO)CCCO	Fatty alcohols	140.54048
2-Chlorophenol|C14219	126.9955925	-1	[M-H]-	ISPYQTSUDJAMAB-UHFFFAOYSA-N	C6H5ClO	C1=CC=C(C(=C1)O)Cl	O-chlorophenols	118.0889382
2-Chlorophenol|C14219	148.9775925	-1	[M+Na-2H]-	ISPYQTSUDJAMAB-UHFFFAOYSA-N	C6H5ClO	C1=CC=C(C(=C1)O)Cl	O-chlorophenols	120.5773482
2-Chlorophenol|C14219	173.0010925	-1	[M+HCOO]-	ISPYQTSUDJAMAB-UHFFFAOYSA-N	C6H5ClO	C1=CC=C(C(=C1)O)Cl	O-chlorophenols	123.3447742
4,4'-Dihydroxybenzophenone|C14220	213.0556943	-1	[M-H]-	RXNYJUSEXLAVNQ-UHFFFAOYSA-N	C13H10O3	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O)O	Benzophenones	148.0394426
4,4'-Dihydroxybenzophenone|C14220	235.0376943	-1	[M+Na-2H]-	RXNYJUSEXLAVNQ-UHFFFAOYSA-N	C13H10O3	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O)O	Benzophenones	147.8049178
4,4'-Dihydroxybenzophenone|C14220	259.0611943	-1	[M+HCOO]-	RXNYJUSEXLAVNQ-UHFFFAOYSA-N	C13H10O3	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O)O	Benzophenones	147.652561
6-Hydroxyflavanone|C14221	239.0713443	-1	[M-H]-	XYHWPQUEOOBIOW-UHFFFAOYSA-N	C15H12O3	C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3	Flavanones	157.6588094
6-Hydroxyflavanone|C14221	261.0533443	-1	[M+Na-2H]-	XYHWPQUEOOBIOW-UHFFFAOYSA-N	C15H12O3	C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3	Flavanones	157.0482553
6-Hydroxyflavanone|C14221	285.0768443	-1	[M+HCOO]-	XYHWPQUEOOBIOW-UHFFFAOYSA-N	C15H12O3	C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3	Flavanones	156.499552
Chrysene|C14222	227.0866005	-1	[M-H]-	WDECIBYCCFPHNR-UHFFFAOYSA-N	C18H12	C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43	Chrysenes	157.2841709
Chrysene|C14222	249.0686005	-1	[M+Na-2H]-	WDECIBYCCFPHNR-UHFFFAOYSA-N	C18H12	C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43	Chrysenes	156.0014889
Chrysene|C14222	273.0921005	-1	[M+HCOO]-	WDECIBYCCFPHNR-UHFFFAOYSA-N	C18H12	C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43	Chrysenes	154.7146543
Phenolphthalin|C14223	319.0975591	-1	[M-H]-	FFFPYJTVNSSLBQ-UHFFFAOYSA-N	C20H16O4	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O	Triphenyl compounds	176.4571106
Phenolphthalin|C14223	341.0795591	-1	[M+Na-2H]-	FFFPYJTVNSSLBQ-UHFFFAOYSA-N	C20H16O4	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O	Triphenyl compounds	175.5475696
Phenolphthalin|C14223	365.1030591	-1	[M+HCOO]-	FFFPYJTVNSSLBQ-UHFFFAOYSA-N	C20H16O4	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O	Triphenyl compounds	174.6885229
4-Hydroxybiphenyl|C14224	169.065865	-1	[M-H]-	YXVFYQXJAXKLAK-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=C(C=C2)O	Biphenyls and derivatives	136.4703684
4-Hydroxybiphenyl|C14224	191.047865	-1	[M+Na-2H]-	YXVFYQXJAXKLAK-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=C(C=C2)O	Biphenyls and derivatives	136.642433
4-Hydroxybiphenyl|C14224	215.071365	-1	[M+HCOO]-	YXVFYQXJAXKLAK-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=C(C=C2)O	Biphenyls and derivatives	136.917585
Bisphenol B|C14225	241.12338	-1	[M-H]-	HTVITOHKHWFJKO-UHFFFAOYSA-N	C16H18O2	CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	161.7503027
Bisphenol B|C14225	263.10538	-1	[M+Na-2H]-	HTVITOHKHWFJKO-UHFFFAOYSA-N	C16H18O2	CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	161.5965486
Bisphenol B|C14225	287.12888	-1	[M+HCOO]-	HTVITOHKHWFJKO-UHFFFAOYSA-N	C16H18O2	CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	161.5458682
p-tert-Amylphenol|C14226	163.1128153	-1	[M-H]-	NRZWYNLTFLDQQX-UHFFFAOYSA-N	C11H16O	CCC(C)(C)C1=CC=C(C=C1)O	Phenylpropanes	138.5557498
p-tert-Amylphenol|C14226	185.0948153	-1	[M+Na-2H]-	NRZWYNLTFLDQQX-UHFFFAOYSA-N	C11H16O	CCC(C)(C)C1=CC=C(C=C1)O	Phenylpropanes	139.732543
p-tert-Amylphenol|C14226	209.1183153	-1	[M+HCOO]-	NRZWYNLTFLDQQX-UHFFFAOYSA-N	C11H16O	CCC(C)(C)C1=CC=C(C=C1)O	Phenylpropanes	141.1028567
Di-n-octyl phthalate|C14227	389.26971	-1	[M-H]-	MQIUGAXCHLFZKX-UHFFFAOYSA-N	C24H38O4	CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC	Benzoic acid esters	192.8597804
Di-n-octyl phthalate|C14227	411.25171	-1	[M+Na-2H]-	MQIUGAXCHLFZKX-UHFFFAOYSA-N	C24H38O4	CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC	Benzoic acid esters	194.4842738
Di-n-octyl phthalate|C14227	435.27521	-1	[M+HCOO]-	MQIUGAXCHLFZKX-UHFFFAOYSA-N	C24H38O4	CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC	Benzoic acid esters	196.4150892
Parathion-methyl|C14228	261.9944301	-1	[M-H]-	RLBIQVVOMOPOHC-UHFFFAOYSA-N	C8H10NO5PS	COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	150.0288287
Parathion-methyl|C14228	283.9764301	-1	[M+Na-2H]-	RLBIQVVOMOPOHC-UHFFFAOYSA-N	C8H10NO5PS	COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	150.1876434
Parathion-methyl|C14228	307.9999301	-1	[M+HCOO]-	RLBIQVVOMOPOHC-UHFFFAOYSA-N	C8H10NO5PS	COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	150.4574242
Propanil|C14229	215.9988193	-1	[M-H]-	LFULEKSKNZEWOE-UHFFFAOYSA-N	C9H9Cl2NO	CCC(=O)NC1=CC(=C(C=C1)Cl)Cl	Anilides	141.8810025
Propanil|C14229	237.9808193	-1	[M+Na-2H]-	LFULEKSKNZEWOE-UHFFFAOYSA-N	C9H9Cl2NO	CCC(=O)NC1=CC(=C(C=C1)Cl)Cl	Anilides	142.8065399
Propanil|C14229	262.0043193	-1	[M+HCOO]-	LFULEKSKNZEWOE-UHFFFAOYSA-N	C9H9Cl2NO	CCC(=O)NC1=CC(=C(C=C1)Cl)Cl	Anilides	143.8988429
4-Hydroxybenzophenone|C14230	197.0607796	-1	[M-H]-	NPFYZDNDJHZQKY-UHFFFAOYSA-N	C13H10O2	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O	Benzophenones	143.9564893
4-Hydroxybenzophenone|C14230	219.0427796	-1	[M+Na-2H]-	NPFYZDNDJHZQKY-UHFFFAOYSA-N	C13H10O2	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O	Benzophenones	143.7977718
4-Hydroxybenzophenone|C14230	243.0662796	-1	[M+HCOO]-	NPFYZDNDJHZQKY-UHFFFAOYSA-N	C13H10O2	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O	Benzophenones	143.7231039
4-Hydroxychalcone|C14231	223.0764297	-1	[M-H]-	PWWCDTYUYPOAIU-DHZHZOJOSA-N	C15H12O2	C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O	Retrochalcones	152.2798688
4-Hydroxychalcone|C14231	245.0584297	-1	[M+Na-2H]-	PWWCDTYUYPOAIU-DHZHZOJOSA-N	C15H12O2	C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O	Retrochalcones	151.9263932
4-Hydroxychalcone|C14231	269.0819297	-1	[M+HCOO]-	PWWCDTYUYPOAIU-DHZHZOJOSA-N	C15H12O2	C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O	Retrochalcones	151.6549786
4'-Hydroxychalcone|C14232	223.0764297	-1	[M-H]-	UAHGNXFYLAJDIN-IZZDOVSWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O	Retrochalcones	152.2798688
4'-Hydroxychalcone|C14232	245.0584297	-1	[M+Na-2H]-	UAHGNXFYLAJDIN-IZZDOVSWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O	Retrochalcones	151.9263932
4'-Hydroxychalcone|C14232	269.0819297	-1	[M+HCOO]-	UAHGNXFYLAJDIN-IZZDOVSWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O	Retrochalcones	151.6549786
4,4'-Dihydroxystilbene|C14233	211.0764297	-1	[M-H]-	XLAIWHIOIFKLEO-OWOJBTEDSA-N	C14H12O2	C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)O)O	Stilbenes	149.3366102
4,4'-Dihydroxystilbene|C14233	233.0584297	-1	[M+Na-2H]-	XLAIWHIOIFKLEO-OWOJBTEDSA-N	C14H12O2	C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)O)O	Stilbenes	149.0883259
4,4'-Dihydroxystilbene|C14233	257.0819297	-1	[M+HCOO]-	XLAIWHIOIFKLEO-OWOJBTEDSA-N	C14H12O2	C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)O)O	Stilbenes	148.9258051
Dimethylstilbestrol|C14234	239.1077299	-1	[M-H]-	XPINIPXARSNZDM-VAWYXSNFSA-N	C16H16O2	C/C(=C(/C)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	158.729511
Dimethylstilbestrol|C14234	261.0897299	-1	[M+Na-2H]-	XPINIPXARSNZDM-VAWYXSNFSA-N	C16H16O2	C/C(=C(/C)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	158.3367799
Dimethylstilbestrol|C14234	285.1132299	-1	[M+HCOO]-	XPINIPXARSNZDM-VAWYXSNFSA-N	C16H16O2	C/C(=C(/C)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	158.0268919
Triphenyl phosphate|C14235	325.0634957	-1	[M-H]-	XZZNDPSIHUTMOC-UHFFFAOYSA-N	C18H15O4P	C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3	Aryl phosphotriesters	168.445526
Triphenyl phosphate|C14235	347.0454957	-1	[M+Na-2H]-	XZZNDPSIHUTMOC-UHFFFAOYSA-N	C18H15O4P	C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3	Aryl phosphotriesters	167.1369081
Triphenyl phosphate|C14235	371.0689957	-1	[M+HCOO]-	XZZNDPSIHUTMOC-UHFFFAOYSA-N	C18H15O4P	C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3	Aryl phosphotriesters	165.8294061
4-Heptyloxyphenol|C14236	207.13903	-1	[M-H]-	HZBABTUFXQLADL-UHFFFAOYSA-N	C13H20O2	CCCCCCCOC1=CC=C(C=C1)O	4-alkoxyphenols	154.7749483
4-Heptyloxyphenol|C14236	229.12103	-1	[M+Na-2H]-	HZBABTUFXQLADL-UHFFFAOYSA-N	C13H20O2	CCCCCCCOC1=CC=C(C=C1)O	4-alkoxyphenols	155.6477035
4-Heptyloxyphenol|C14236	253.14453	-1	[M+HCOO]-	HZBABTUFXQLADL-UHFFFAOYSA-N	C13H20O2	CCCCCCCOC1=CC=C(C=C1)O	4-alkoxyphenols	156.7072984
4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol|C14237	293.0141351	-1	[M-H]-	GZADQGXCIZUJOR-UHFFFAOYSA-N	C15H12Cl2O2	COC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)O	Diphenylmethanes	160.0329017
4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol|C14237	314.9961351	-1	[M+Na-2H]-	GZADQGXCIZUJOR-UHFFFAOYSA-N	C15H12Cl2O2	COC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)O	Diphenylmethanes	159.6044538
4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol|C14237	339.0196351	-1	[M+HCOO]-	GZADQGXCIZUJOR-UHFFFAOYSA-N	C15H12Cl2O2	COC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)O	Diphenylmethanes	159.2590103
1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene|C14238	278.998485	-1	[M-H]-	OWEYKIWAZBBXJK-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)O)O	Diphenylmethanes	154.8797155
1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene|C14238	300.980485	-1	[M+Na-2H]-	OWEYKIWAZBBXJK-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)O)O	Diphenylmethanes	154.4708296
1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene|C14238	325.003985	-1	[M+HCOO]-	OWEYKIWAZBBXJK-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)O)O	Diphenylmethanes	154.1405919
3-Deoxyestradiol|C14239	255.1754156	-1	[M-H]-	MUENRDYXOADTOC-ZBRFXRBCSA-N	C18H24O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC=CC=C34	Estrane steroids	171.9735949
3-Deoxyestradiol|C14239	277.1574156	-1	[M+Na-2H]-	MUENRDYXOADTOC-ZBRFXRBCSA-N	C18H24O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC=CC=C34	Estrane steroids	171.7712539
3-Deoxyestradiol|C14239	301.1809156	-1	[M+HCOO]-	MUENRDYXOADTOC-ZBRFXRBCSA-N	C18H24O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC=CC=C34	Estrane steroids	171.6761003
Di(2-ethylhexyl) adipate|C14240	369.3010102	-1	[M-H]-	SAOKZLXYCUGLFA-UHFFFAOYSA-N	C22H42O4	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC	Fatty acid esters	189.9194218
Di(2-ethylhexyl) adipate|C14240	391.2830102	-1	[M+Na-2H]-	SAOKZLXYCUGLFA-UHFFFAOYSA-N	C22H42O4	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC	Fatty acid esters	191.7842645
Di(2-ethylhexyl) adipate|C14240	415.3065102	-1	[M+HCOO]-	SAOKZLXYCUGLFA-UHFFFAOYSA-N	C22H42O4	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC	Fatty acid esters	193.9737579
4'-Hydroxyflavanone|C14241	239.0713443	-1	[M-H]-	ZLHVIYHWWQYJID-UHFFFAOYSA-N	C15H12O3	C1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O	Flavanones	157.6588094
4'-Hydroxyflavanone|C14241	261.0533443	-1	[M+Na-2H]-	ZLHVIYHWWQYJID-UHFFFAOYSA-N	C15H12O3	C1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O	Flavanones	157.0482553
4'-Hydroxyflavanone|C14241	285.0768443	-1	[M+HCOO]-	ZLHVIYHWWQYJID-UHFFFAOYSA-N	C15H12O3	C1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O	Flavanones	156.499552
Mytatrienediol|C14242	315.196545	-1	[M-H]-	OOVXZFCPCSVSEM-NADOGSGZSA-N	C20H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@]([C@@H]2O)(C)O)CCC4=C3C=CC(=C4)OC	Estrane steroids	184.7958555
Mytatrienediol|C14242	337.178545	-1	[M+Na-2H]-	OOVXZFCPCSVSEM-NADOGSGZSA-N	C20H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@]([C@@H]2O)(C)O)CCC4=C3C=CC(=C4)OC	Estrane steroids	184.9812288
Mytatrienediol|C14242	361.202045	-1	[M+HCOO]-	OOVXZFCPCSVSEM-NADOGSGZSA-N	C20H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@]([C@@H]2O)(C)O)CCC4=C3C=CC(=C4)OC	Estrane steroids	185.3272405
3,3'-Dihydroxyhexestrol|C14243	301.1445094	-1	[M-H]-	SQJDIVYCVVFMOZ-UHFFFAOYSA-N	C18H22O4	CCC(C1=CC(=C(C=C1)O)O)C(CC)C2=CC(=C(C=C2)O)O	Stilbenes	176.3021011
3,3'-Dihydroxyhexestrol|C14243	323.1265094	-1	[M+Na-2H]-	SQJDIVYCVVFMOZ-UHFFFAOYSA-N	C18H22O4	CCC(C1=CC(=C(C=C1)O)O)C(CC)C2=CC(=C(C=C2)O)O	Stilbenes	176.459701
3,3'-Dihydroxyhexestrol|C14243	347.1500094	-1	[M+HCOO]-	SQJDIVYCVVFMOZ-UHFFFAOYSA-N	C18H22O4	CCC(C1=CC(=C(C=C1)O)O)C(CC)C2=CC(=C(C=C2)O)O	Stilbenes	176.7674702
4-(Benzyloxyl)phenol|C14244	199.0764297	-1	[M-H]-	VYQNWZOUAUKGHI-UHFFFAOYSA-N	C13H12O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)O	4-alkoxyphenols	147.5627951
4-(Benzyloxyl)phenol|C14244	221.0584297	-1	[M+Na-2H]-	VYQNWZOUAUKGHI-UHFFFAOYSA-N	C13H12O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)O	4-alkoxyphenols	147.4740565
4-(Benzyloxyl)phenol|C14244	245.0819297	-1	[M+HCOO]-	VYQNWZOUAUKGHI-UHFFFAOYSA-N	C13H12O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)O	4-alkoxyphenols	147.4684296
4-Dodecylphenol|C14245	261.2223658	-1	[M-H]-	KJWMCPYEODZESQ-UHFFFAOYSA-N	C18H30O	CCCCCCCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	175.6663805
4-Dodecylphenol|C14245	283.2043658	-1	[M+Na-2H]-	KJWMCPYEODZESQ-UHFFFAOYSA-N	C18H30O	CCCCCCCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	176.7772114
4-Dodecylphenol|C14245	307.2278658	-1	[M+HCOO]-	KJWMCPYEODZESQ-UHFFFAOYSA-N	C18H30O	CCCCCCCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	178.1407349
2,4'-Dichlorobiphenyl|C14246	220.9930057	-1	[M-H]-	UFNIBRDIUNVOMX-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl	Polychlorinated biphenyls	135.9146298
2,4'-Dichlorobiphenyl|C14246	242.9750057	-1	[M+Na-2H]-	UFNIBRDIUNVOMX-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl	Polychlorinated biphenyls	135.711662
2,4'-Dichlorobiphenyl|C14246	266.9985057	-1	[M+HCOO]-	UFNIBRDIUNVOMX-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl	Polychlorinated biphenyls	135.5853899
2,2',4,4'-Tetrachlorobiphenyl|C14247	288.915061	-1	[M-H]-	QORAVNMWUNPXAO-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl	Polychlorinated biphenyls	133.3392662
2,2',4,4'-Tetrachlorobiphenyl|C14247	310.897061	-1	[M+Na-2H]-	QORAVNMWUNPXAO-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl	Polychlorinated biphenyls	132.5861879
2,2',4,4'-Tetrachlorobiphenyl|C14247	334.920561	-1	[M+HCOO]-	QORAVNMWUNPXAO-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl	Polychlorinated biphenyls	131.8741495
4,4'-Dichlorobiphenyl|C14248	220.9930057	-1	[M-H]-	YTBRNEUEFCNVHC-UHFFFAOYSA-N	C12H8Cl2	C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl	Polychlorinated biphenyls	137.0273222
4,4'-Dichlorobiphenyl|C14248	242.9750057	-1	[M+Na-2H]-	YTBRNEUEFCNVHC-UHFFFAOYSA-N	C12H8Cl2	C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl	Polychlorinated biphenyls	136.8250208
4,4'-Dichlorobiphenyl|C14248	266.9985057	-1	[M+HCOO]-	YTBRNEUEFCNVHC-UHFFFAOYSA-N	C12H8Cl2	C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl	Polychlorinated biphenyls	136.7006498
Norethynodrel|C14249	297.1859803	-1	[M-H]-	ICTXHFFSOAJUMG-SLHNCBLASA-N	C20H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4	Oxosteroids	182.3226636
Norethynodrel|C14249	319.1679803	-1	[M+Na-2H]-	ICTXHFFSOAJUMG-SLHNCBLASA-N	C20H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4	Oxosteroids	182.3433142
Norethynodrel|C14249	343.1914803	-1	[M+HCOO]-	ICTXHFFSOAJUMG-SLHNCBLASA-N	C20H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4	Oxosteroids	182.5077805
p,p'-Methoxychlor olefin|C14250	307.0297852	-1	[M-H]-	YCRYSVKEWAWTGI-UHFFFAOYSA-N	C16H14Cl2O2	COC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)OC	Diphenylmethanes	165.4726398
p,p'-Methoxychlor olefin|C14250	329.0117852	-1	[M+Na-2H]-	YCRYSVKEWAWTGI-UHFFFAOYSA-N	C16H14Cl2O2	COC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)OC	Diphenylmethanes	165.0792651
p,p'-Methoxychlor olefin|C14250	353.0352852	-1	[M+HCOO]-	YCRYSVKEWAWTGI-UHFFFAOYSA-N	C16H14Cl2O2	COC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)OC	Diphenylmethanes	164.7779416
1,3-Diphenyltetramethyldisiloxane|C14251	285.1136186	-1	[M-H]-	YQJPWWLJDNCSCN-UHFFFAOYSA-N	C16H22OSi2	C[Si](C)(C1=CC=CC=C1)O[Si](C)(C)C2=CC=CC=C2	Alkylarylsilanes	134.4294013
1,3-Diphenyltetramethyldisiloxane|C14251	307.0956186	-1	[M+Na-2H]-	YQJPWWLJDNCSCN-UHFFFAOYSA-N	C16H22OSi2	C[Si](C)(C1=CC=CC=C1)O[Si](C)(C)C2=CC=CC=C2	Alkylarylsilanes	132.7912724
1,3-Diphenyltetramethyldisiloxane|C14251	331.1191186	-1	[M+HCOO]-	YQJPWWLJDNCSCN-UHFFFAOYSA-N	C16H22OSi2	C[Si](C)(C1=CC=CC=C1)O[Si](C)(C)C2=CC=CC=C2	Alkylarylsilanes	131.1289466
1,3-Dibenzyltetramethyldisiloxane|C14252	313.1449187	-1	[M-H]-	JOZICAJUSHUZLD-UHFFFAOYSA-N	C18H26OSi2	C[Si](C)(CC1=CC=CC=C1)O[Si](C)(C)CC2=CC=CC=C2	Disiloxanes	144.1253048
1,3-Dibenzyltetramethyldisiloxane|C14252	335.1269187	-1	[M+Na-2H]-	JOZICAJUSHUZLD-UHFFFAOYSA-N	C18H26OSi2	C[Si](C)(CC1=CC=CC=C1)O[Si](C)(C)CC2=CC=CC=C2	Disiloxanes	142.6683078
1,3-Dibenzyltetramethyldisiloxane|C14252	359.1504187	-1	[M+HCOO]-	JOZICAJUSHUZLD-UHFFFAOYSA-N	C18H26OSi2	C[Si](C)(CC1=CC=CC=C1)O[Si](C)(C)CC2=CC=CC=C2	Disiloxanes	141.2167368
Dibutyl adipate|C14253	257.1758095	-1	[M-H]-	XTJFFFGAUHQWII-UHFFFAOYSA-N	C14H26O4	CCCCOC(=O)CCCCC(=O)OCCCC	Fatty acid esters	166.0117654
Dibutyl adipate|C14253	279.1578095	-1	[M+Na-2H]-	XTJFFFGAUHQWII-UHFFFAOYSA-N	C14H26O4	CCCCOC(=O)CCCCC(=O)OCCCC	Fatty acid esters	167.1092083
Dibutyl adipate|C14253	303.1813095	-1	[M+HCOO]-	XTJFFFGAUHQWII-UHFFFAOYSA-N	C14H26O4	CCCCOC(=O)CCCCC(=O)OCCCC	Fatty acid esters	168.4288479
5alpha-Androstan-17beta-ol|C14254	275.2380159	-1	[M-H]-	QUKZBUCPOSYYFO-KYQPOWKGSA-N	C19H32O	C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C	Androstane steroids	177.2848792
5alpha-Androstan-17beta-ol|C14254	297.2200159	-1	[M+Na-2H]-	QUKZBUCPOSYYFO-KYQPOWKGSA-N	C19H32O	C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C	Androstane steroids	177.5309036
5alpha-Androstan-17beta-ol|C14254	321.2435159	-1	[M+HCOO]-	QUKZBUCPOSYYFO-KYQPOWKGSA-N	C19H32O	C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C	Androstane steroids	177.9346621
Mibolerone|C14255	301.2172804	-1	[M-H]-	PTQMMNYJKCSPET-OMHQDGTGSA-N	C20H30O2	C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O	Estrogens and derivatives	183.395607
Mibolerone|C14255	323.1992804	-1	[M+Na-2H]-	PTQMMNYJKCSPET-OMHQDGTGSA-N	C20H30O2	C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O	Estrogens and derivatives	183.6181163
Mibolerone|C14255	347.2227804	-1	[M+HCOO]-	PTQMMNYJKCSPET-OMHQDGTGSA-N	C20H30O2	C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O	Estrogens and derivatives	184.0027853
11-Keto-testosterone|C14256	301.1808949	-1	[M-H]-	WTPMRQZHJLJSBO-XQALERBDSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4O)C	Androgens and derivatives	180.1512341
11-Keto-testosterone|C14256	323.1628949	-1	[M+Na-2H]-	WTPMRQZHJLJSBO-XQALERBDSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4O)C	Androgens and derivatives	180.1581713
11-Keto-testosterone|C14256	347.1863949	-1	[M+HCOO]-	WTPMRQZHJLJSBO-XQALERBDSA-N	C19H26O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4O)C	Androgens and derivatives	180.3025553
Methyltrienolone|C14257	283.1703302	-1	[M-H]-	CCCIJQPRIXGQOE-XWSJACJDSA-N	C19H24O2	C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O	Estrogens and derivatives	178.4811605
Methyltrienolone|C14257	305.1523302	-1	[M+Na-2H]-	CCCIJQPRIXGQOE-XWSJACJDSA-N	C19H24O2	C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O	Estrogens and derivatives	178.3667611
Methyltrienolone|C14257	329.1758302	-1	[M+HCOO]-	CCCIJQPRIXGQOE-XWSJACJDSA-N	C19H24O2	C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O	Estrogens and derivatives	178.3767778
4-Cumylphenol|C14258	211.1128153	-1	[M-H]-	QBDSZLJBMIMQRS-UHFFFAOYSA-N	C15H16O	CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O	Diphenylmethanes	151.900016
4-Cumylphenol|C14258	233.0948153	-1	[M+Na-2H]-	QBDSZLJBMIMQRS-UHFFFAOYSA-N	C15H16O	CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O	Diphenylmethanes	151.7087572
4-Cumylphenol|C14258	257.1183153	-1	[M+HCOO]-	QBDSZLJBMIMQRS-UHFFFAOYSA-N	C15H16O	CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O	Diphenylmethanes	151.607102
Stanolone benzoate|C14259	393.2434952	-1	[M-H]-	ZGDZDAPCWHIIKB-LVYWIKMTSA-N	C26H34O3	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5=CC=CC=C5)C	Steroid esters	196.8178919
Stanolone benzoate|C14259	415.2254952	-1	[M+Na-2H]-	ZGDZDAPCWHIIKB-LVYWIKMTSA-N	C26H34O3	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5=CC=CC=C5)C	Steroid esters	197.4349911
Stanolone benzoate|C14259	439.2489952	-1	[M+HCOO]-	ZGDZDAPCWHIIKB-LVYWIKMTSA-N	C26H34O3	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5=CC=CC=C5)C	Steroid esters	198.2665511
Diisobutyl adipate|C14260	257.1758095	-1	[M-H]-	RDOFJDLLWVCMRU-UHFFFAOYSA-N	C14H26O4	CC(C)COC(=O)CCCCC(=O)OCC(C)C	Fatty acid esters	165.6407339
Diisobutyl adipate|C14260	279.1578095	-1	[M+Na-2H]-	RDOFJDLLWVCMRU-UHFFFAOYSA-N	C14H26O4	CC(C)COC(=O)CCCCC(=O)OCC(C)C	Fatty acid esters	166.8522726
Diisobutyl adipate|C14260	303.1813095	-1	[M+HCOO]-	RDOFJDLLWVCMRU-UHFFFAOYSA-N	C14H26O4	CC(C)COC(=O)CCCCC(=O)OCC(C)C	Fatty acid esters	168.2946929
Trenbolone|C14261	269.1546801	-1	[M-H]-	MEHHPFQKXOUFFV-OWSLCNJRSA-N	C18H22O2	C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O	Estrogens and derivatives	173.4102235
Trenbolone|C14261	291.1366801	-1	[M+Na-2H]-	MEHHPFQKXOUFFV-OWSLCNJRSA-N	C18H22O2	C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O	Estrogens and derivatives	173.1868479
Trenbolone|C14261	315.1601801	-1	[M+HCOO]-	MEHHPFQKXOUFFV-OWSLCNJRSA-N	C18H22O2	C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O	Estrogens and derivatives	173.0714505
p-Lactophenetide|C14262	208.0978935	-1	[M-H]-	GHZNWXGYWUBLLI-UHFFFAOYSA-N	C11H15NO3	CCOC1=CC=C(C=C1)NC(=O)C(C)O	Anilides	149.9005346
p-Lactophenetide|C14262	230.0798935	-1	[M+Na-2H]-	GHZNWXGYWUBLLI-UHFFFAOYSA-N	C11H15NO3	CCOC1=CC=C(C=C1)NC(=O)C(C)O	Anilides	150.6285379
p-Lactophenetide|C14262	254.1033935	-1	[M+HCOO]-	GHZNWXGYWUBLLI-UHFFFAOYSA-N	C11H15NO3	CCOC1=CC=C(C=C1)NC(=O)C(C)O	Anilides	151.5156744
N-Benzylphthalimide|C14263	236.0716787	-1	[M-H]-	WITXFYCLPDFRNM-UHFFFAOYSA-N	C15H11NO2	C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O	Phthalimides	157.059918
N-Benzylphthalimide|C14263	258.0536787	-1	[M+Na-2H]-	WITXFYCLPDFRNM-UHFFFAOYSA-N	C15H11NO2	C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O	Phthalimides	156.4339078
N-Benzylphthalimide|C14263	282.0771787	-1	[M+HCOO]-	WITXFYCLPDFRNM-UHFFFAOYSA-N	C15H11NO2	C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O	Phthalimides	155.8515503
2-(4-Hydroxybenzyl)isoindole-1,3-dione|C14264	252.0665933	-1	[M-H]-	OLOKGSWYKBEWSH-UHFFFAOYSA-N	C15H11NO3	C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)O	Phthalimides	160.2929869
2-(4-Hydroxybenzyl)isoindole-1,3-dione|C14264	274.0485933	-1	[M+Na-2H]-	OLOKGSWYKBEWSH-UHFFFAOYSA-N	C15H11NO3	C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)O	Phthalimides	159.6526513
2-(4-Hydroxybenzyl)isoindole-1,3-dione|C14264	298.0720933	-1	[M+HCOO]-	OLOKGSWYKBEWSH-UHFFFAOYSA-N	C15H11NO3	C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)O	Phthalimides	159.0592924
N-(p-Nitrobenzyl)phthalimide|C14265	281.0567569	-1	[M-H]-	QKWWUOQTLINZES-UHFFFAOYSA-N	C15H10N2O4	C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)[N+](=O)[O-]	Phthalimides	164.7018363
N-(p-Nitrobenzyl)phthalimide|C14265	303.0387569	-1	[M+Na-2H]-	QKWWUOQTLINZES-UHFFFAOYSA-N	C15H10N2O4	C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)[N+](=O)[O-]	Phthalimides	163.7740864
N-(p-Nitrobenzyl)phthalimide|C14265	327.0622569	-1	[M+HCOO]-	QKWWUOQTLINZES-UHFFFAOYSA-N	C15H10N2O4	C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)[N+](=O)[O-]	Phthalimides	162.8736195
p-Chloroacetoacetanilide|C14266	210.0327063	-1	[M-H]-	JMRJWEJJUKUBEA-UHFFFAOYSA-N	C10H10ClNO2	CC(=O)CC(=O)NC1=CC=C(C=C1)Cl	Anilides	145.0753816
p-Chloroacetoacetanilide|C14266	232.0147063	-1	[M+Na-2H]-	JMRJWEJJUKUBEA-UHFFFAOYSA-N	C10H10ClNO2	CC(=O)CC(=O)NC1=CC=C(C=C1)Cl	Anilides	145.8320591
p-Chloroacetoacetanilide|C14266	256.0382063	-1	[M+HCOO]-	JMRJWEJJUKUBEA-UHFFFAOYSA-N	C10H10ClNO2	CC(=O)CC(=O)NC1=CC=C(C=C1)Cl	Anilides	146.7434765
Anthrafravic acid|C14267	239.0349588	-1	[M-H]-	APAJFZPFBHMFQR-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O	Hydroxyanthraquinones	154.2300023
Anthrafravic acid|C14267	261.0169588	-1	[M+Na-2H]-	APAJFZPFBHMFQR-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O	Hydroxyanthraquinones	153.5104137
Anthrafravic acid|C14267	285.0404588	-1	[M+HCOO]-	APAJFZPFBHMFQR-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O	Hydroxyanthraquinones	152.8313007
Fenpiclonil|C14268	234.9835036	-1	[M-H]-	FKLFBQCQQYDUAM-UHFFFAOYSA-N	C11H6Cl2N2	C1=CC(=C(C(=C1)Cl)Cl)C2=CNC=C2C#N	Phenylpyrroles	141.0456331
Fenpiclonil|C14268	256.9655036	-1	[M+Na-2H]-	FKLFBQCQQYDUAM-UHFFFAOYSA-N	C11H6Cl2N2	C1=CC(=C(C(=C1)Cl)Cl)C2=CNC=C2C#N	Phenylpyrroles	140.8672031
Fenpiclonil|C14268	280.9890036	-1	[M+HCOO]-	FKLFBQCQQYDUAM-UHFFFAOYSA-N	C11H6Cl2N2	C1=CC(=C(C(=C1)Cl)Cl)C2=CNC=C2C#N	Phenylpyrroles	140.7663449
5alpha-Androstane-3,11,17-trione|C14269	301.1808949	-1	[M-H]-	VRHVOUYZPKSINF-XNTXBEAUSA-N	C19H26O3	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	180.3697618
5alpha-Androstane-3,11,17-trione|C14269	323.1628949	-1	[M+Na-2H]-	VRHVOUYZPKSINF-XNTXBEAUSA-N	C19H26O3	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	180.3811289
5alpha-Androstane-3,11,17-trione|C14269	347.1863949	-1	[M+HCOO]-	VRHVOUYZPKSINF-XNTXBEAUSA-N	C19H26O3	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C	Androgens and derivatives	180.5304288
3-Chlorophenol|C14270	126.9955925	-1	[M-H]-	HORNXRXVQWOLPJ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC(=C1)Cl)O	M-chlorophenols	118.0750355
3-Chlorophenol|C14270	148.9775925	-1	[M+Na-2H]-	HORNXRXVQWOLPJ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC(=C1)Cl)O	M-chlorophenols	120.5641248
3-Chlorophenol|C14270	173.0010925	-1	[M+HCOO]-	HORNXRXVQWOLPJ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC(=C1)Cl)O	M-chlorophenols	123.3322893
Ethohexadiol|C14271	145.12338	-1	[M-H]-	RWLALWYNXFYRGW-UHFFFAOYSA-N	C8H18O2	CCCC(C(CC)CO)O	Fatty alcohols	135.1523704
Ethohexadiol|C14271	167.10538	-1	[M+Na-2H]-	RWLALWYNXFYRGW-UHFFFAOYSA-N	C8H18O2	CCCC(C(CC)CO)O	Fatty alcohols	137.5152809
Ethohexadiol|C14271	191.12888	-1	[M+HCOO]-	RWLALWYNXFYRGW-UHFFFAOYSA-N	C8H18O2	CCCC(C(CC)CO)O	Fatty alcohols	140.1712762
1-Octen-3-ol|C14272	127.1128153	-1	[M-H]-	VSMOENVRRABVKN-UHFFFAOYSA-N	C8H16O	CCCCCC(C=C)O	Fatty alcohols	134.6846055
1-Octen-3-ol|C14272	149.0948153	-1	[M+Na-2H]-	VSMOENVRRABVKN-UHFFFAOYSA-N	C8H16O	CCCCCC(C=C)O	Fatty alcohols	137.4186514
1-Octen-3-ol|C14272	173.1183153	-1	[M+HCOO]-	VSMOENVRRABVKN-UHFFFAOYSA-N	C8H16O	CCCCCC(C=C)O	Fatty alcohols	140.477396
1,2-Octanediol|C14273	145.12338	-1	[M-H]-	AEIJTFQOBWATKX-UHFFFAOYSA-N	C8H18O2	CCCCCCC(CO)O	Fatty alcohols	135.9301908
1,2-Octanediol|C14273	167.10538	-1	[M+Na-2H]-	AEIJTFQOBWATKX-UHFFFAOYSA-N	C8H18O2	CCCCCCC(CO)O	Fatty alcohols	138.2037001
1,2-Octanediol|C14273	191.12888	-1	[M+HCOO]-	AEIJTFQOBWATKX-UHFFFAOYSA-N	C8H18O2	CCCCCCC(CO)O	Fatty alcohols	140.7667458
4-Heptyloxybenzoic acid|C14274	235.1339447	-1	[M-H]-	ZRVIYEJYXIDATJ-UHFFFAOYSA-N	C14H20O3	CCCCCCCOC1=CC=C(C=C1)C(=O)O	Benzoic acids	160.4248281
4-Heptyloxybenzoic acid|C14274	257.1159447	-1	[M+Na-2H]-	ZRVIYEJYXIDATJ-UHFFFAOYSA-N	C14H20O3	CCCCCCCOC1=CC=C(C=C1)C(=O)O	Benzoic acids	161.0673503
4-Heptyloxybenzoic acid|C14274	281.1394447	-1	[M+HCOO]-	ZRVIYEJYXIDATJ-UHFFFAOYSA-N	C14H20O3	CCCCCCCOC1=CC=C(C=C1)C(=O)O	Benzoic acids	161.8833977
Furan|C14275	67.01891478	-1	[M-H]-	YLQBMQCUIZJEEH-UHFFFAOYSA-N	C4H4O	C1=COC=C1	Heteroaromatic compounds	114.9589461
Furan|C14275	89.00091478	-1	[M+Na-2H]-	YLQBMQCUIZJEEH-UHFFFAOYSA-N	C4H4O	C1=COC=C1	Heteroaromatic compounds	119.4255854
Furan|C14275	113.0244148	-1	[M+HCOO]-	YLQBMQCUIZJEEH-UHFFFAOYSA-N	C4H4O	C1=COC=C1	Heteroaromatic compounds	124.3353894
4-(3,5-Diphenylcyclohexyl)phenol|C14276	327.1754156	-1	[M-H]-	XSJLXZULZZXNJI-UHFFFAOYSA-N	C24H24O	C1C(CC(CC1C2=CC=CC=C2)C3=CC=C(C=C3)O)C4=CC=CC=C4	Cyclohexylphenols	188.5112485
4-(3,5-Diphenylcyclohexyl)phenol|C14276	349.1574156	-1	[M+Na-2H]-	XSJLXZULZZXNJI-UHFFFAOYSA-N	C24H24O	C1C(CC(CC1C2=CC=CC=C2)C3=CC=C(C=C3)O)C4=CC=CC=C4	Cyclohexylphenols	187.9653841
4-(3,5-Diphenylcyclohexyl)phenol|C14276	373.1809156	-1	[M+HCOO]-	XSJLXZULZZXNJI-UHFFFAOYSA-N	C24H24O	C1C(CC(CC1C2=CC=CC=C2)C3=CC=C(C=C3)O)C4=CC=CC=C4	Cyclohexylphenols	187.5165193
3,4-Diphenyltetrahydrofuran|C14277	223.1128153	-1	[M-H]-	BQRJKBFGRQFFMF-UHFFFAOYSA-N	C16H16O	C1C(C(CO1)C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	158.872601
3,4-Diphenyltetrahydrofuran|C14277	245.0948153	-1	[M+Na-2H]-	BQRJKBFGRQFFMF-UHFFFAOYSA-N	C16H16O	C1C(C(CO1)C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	158.5187313
3,4-Diphenyltetrahydrofuran|C14277	269.1183153	-1	[M+HCOO]-	BQRJKBFGRQFFMF-UHFFFAOYSA-N	C16H16O	C1C(C(CO1)C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	158.2462953
1,1,2-Triphenylpropane|C14278	271.1492008	-1	[M-H]-	UVGJVHUDMMBHRM-UHFFFAOYSA-N	C21H20	CC(C1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	171.290658
1,1,2-Triphenylpropane|C14278	293.1312008	-1	[M+Na-2H]-	UVGJVHUDMMBHRM-UHFFFAOYSA-N	C21H20	CC(C1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	170.3103441
1,1,2-Triphenylpropane|C14278	317.1547008	-1	[M+HCOO]-	UVGJVHUDMMBHRM-UHFFFAOYSA-N	C21H20	CC(C1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	169.3690632
Furfural|C14279	95.0138294	-1	[M-H]-	HYBBIBNJHNGZAN-UHFFFAOYSA-N	C5H4O2	C1=COC(=C1)C=O	Aryl-aldehydes	115.3786159
Furfural|C14279	116.9958294	-1	[M+Na-2H]-	HYBBIBNJHNGZAN-UHFFFAOYSA-N	C5H4O2	C1=COC(=C1)C=O	Aryl-aldehydes	118.3506875
Furfural|C14279	141.0193294	-1	[M+HCOO]-	HYBBIBNJHNGZAN-UHFFFAOYSA-N	C5H4O2	C1=COC(=C1)C=O	Aryl-aldehydes	121.6417207
Furfural diethyl acetal|C14280	169.0869944	-1	[M-H]-	SEILDMUKBMYIEZ-UHFFFAOYSA-N	C9H14O3	CCOC(C1=CC=CO1)OCC	Heteroaromatic compounds	137.4316207
Furfural diethyl acetal|C14280	191.0689944	-1	[M+Na-2H]-	SEILDMUKBMYIEZ-UHFFFAOYSA-N	C9H14O3	CCOC(C1=CC=CO1)OCC	Heteroaromatic compounds	138.6901626
Furfural diethyl acetal|C14280	215.0924944	-1	[M+HCOO]-	SEILDMUKBMYIEZ-UHFFFAOYSA-N	C9H14O3	CCOC(C1=CC=CO1)OCC	Heteroaromatic compounds	140.142227
5-Nitrofurfural|C14281	139.9989076	-1	[M-H]-	SXINBFXPADXIEY-UHFFFAOYSA-N	C5H3NO4	C1=C(OC(=C1)[N+](=O)[O-])C=O	Nitrofurans	121.1517404
5-Nitrofurfural|C14281	161.9809076	-1	[M+Na-2H]-	SXINBFXPADXIEY-UHFFFAOYSA-N	C5H3NO4	C1=C(OC(=C1)[N+](=O)[O-])C=O	Nitrofurans	122.6171646
5-Nitrofurfural|C14281	186.0044076	-1	[M+HCOO]-	SXINBFXPADXIEY-UHFFFAOYSA-N	C5H3NO4	C1=C(OC(=C1)[N+](=O)[O-])C=O	Nitrofurans	124.2765946
2-Furylmercury chloride|C14282	302.9505854	-1	[M-H]-	PJIDVHUAUADUJP-UHFFFAOYSA-M	C4H3ClHgO	C1=COC(=C1)[Hg]Cl	NA	175.0251276
2-Furylmercury chloride|C14282	324.9325854	-1	[M+Na-2H]-	PJIDVHUAUADUJP-UHFFFAOYSA-M	C4H3ClHgO	C1=COC(=C1)[Hg]Cl	NA	177.880643
2-Furylmercury chloride|C14282	348.9560854	-1	[M+HCOO]-	PJIDVHUAUADUJP-UHFFFAOYSA-M	C4H3ClHgO	C1=COC(=C1)[Hg]Cl	NA	181.0561087
2,2'-Dihydroxy-4-methoxybenzophenone|C14283	243.066259	-1	[M-H]-	MEZZCSHVIGVWFI-UHFFFAOYSA-N	C14H12O4	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O	Benzophenones	155.9582269
2,2'-Dihydroxy-4-methoxybenzophenone|C14283	265.048259	-1	[M+Na-2H]-	MEZZCSHVIGVWFI-UHFFFAOYSA-N	C14H12O4	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O	Benzophenones	155.6411028
2,2'-Dihydroxy-4-methoxybenzophenone|C14283	289.071759	-1	[M+HCOO]-	MEZZCSHVIGVWFI-UHFFFAOYSA-N	C14H12O4	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O	Benzophenones	155.4075213
2,2'-Dihydroxybenzophenone|C14284	213.0556943	-1	[M-H]-	YIYBRXKMQFDHSM-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C(=C1)C(=O)C2=CC=CC=C2O)O	Benzophenones	146.3656233
2,2'-Dihydroxybenzophenone|C14284	235.0376943	-1	[M+Na-2H]-	YIYBRXKMQFDHSM-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C(=C1)C(=O)C2=CC=CC=C2O)O	Benzophenones	146.1144199
2,2'-Dihydroxybenzophenone|C14284	259.0611943	-1	[M+HCOO]-	YIYBRXKMQFDHSM-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C(=C1)C(=O)C2=CC=CC=C2O)O	Benzophenones	145.9413394
2-Hydroxy-4-methoxybenzophenone|C14285	227.0713443	-1	[M-H]-	DXGLGDHPHMLXJC-UHFFFAOYSA-N	C14H12O3	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O	Benzophenones	152.9430987
2-Hydroxy-4-methoxybenzophenone|C14285	249.0533443	-1	[M+Na-2H]-	DXGLGDHPHMLXJC-UHFFFAOYSA-N	C14H12O3	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O	Benzophenones	152.6617425
2-Hydroxy-4-methoxybenzophenone|C14285	273.0768443	-1	[M+HCOO]-	DXGLGDHPHMLXJC-UHFFFAOYSA-N	C14H12O3	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O	Benzophenones	152.4636162
Phenolphthalein|C14286	317.081909	-1	[M-H]-	KJFMBFZCATUALV-UHFFFAOYSA-N	C20H14O4	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	Benzofuranones	176.5532505
Phenolphthalein|C14286	339.063909	-1	[M+Na-2H]-	KJFMBFZCATUALV-UHFFFAOYSA-N	C20H14O4	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	Benzofuranones	175.4258557
Phenolphthalein|C14286	363.087409	-1	[M+HCOO]-	KJFMBFZCATUALV-UHFFFAOYSA-N	C20H14O4	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	Benzofuranones	174.3283247
4,4'-Methylenebis(2,6-di-tert-butylphenol)|C14287	423.326831	-1	[M-H]-	MDWVSAYEQPLWMX-UHFFFAOYSA-N	C29H44O2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	Diphenylmethanes	210.095865
4,4'-Methylenebis(2,6-di-tert-butylphenol)|C14287	445.308831	-1	[M+Na-2H]-	MDWVSAYEQPLWMX-UHFFFAOYSA-N	C29H44O2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	Diphenylmethanes	210.0518739
4,4'-Methylenebis(2,6-di-tert-butylphenol)|C14287	469.332331	-1	[M+HCOO]-	MDWVSAYEQPLWMX-UHFFFAOYSA-N	C29H44O2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	Diphenylmethanes	210.1782526
4,4'-Methylenedianiline|C14288	197.1083986	-1	[M-H]-	YBRVSVVVWCFQMG-UHFFFAOYSA-N	C13H14N2	C1=CC(=CC=C1CC2=CC=C(C=C2)N)N	Diphenylmethanes	149.0094135
4,4'-Methylenedianiline|C14288	219.0903986	-1	[M+Na-2H]-	YBRVSVVVWCFQMG-UHFFFAOYSA-N	C13H14N2	C1=CC(=CC=C1CC2=CC=C(C=C2)N)N	Diphenylmethanes	149.1242754
4,4'-Methylenedianiline|C14288	243.1138986	-1	[M+HCOO]-	YBRVSVVVWCFQMG-UHFFFAOYSA-N	C13H14N2	C1=CC(=CC=C1CC2=CC=C(C=C2)N)N	Diphenylmethanes	149.3530528
Dibenzo-18-crown-6|C14289	359.1499887	-1	[M-H]-	YSSSPARMOAYJTE-UHFFFAOYSA-N	C20H24O6	C1COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCCO1	Alkyl aryl ethers	185.3503072
Dibenzo-18-crown-6|C14289	381.1319887	-1	[M+Na-2H]-	YSSSPARMOAYJTE-UHFFFAOYSA-N	C20H24O6	C1COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCCO1	Alkyl aryl ethers	185.1560546
Dibenzo-18-crown-6|C14289	405.1554887	-1	[M+HCOO]-	YSSSPARMOAYJTE-UHFFFAOYSA-N	C20H24O6	C1COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCCO1	Alkyl aryl ethers	185.0784253
7-Hydroxyflavanone|C14290	239.0713443	-1	[M-H]-	SWAJPHCXKPCPQZ-UHFFFAOYSA-N	C15H12O3	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3	Flavanones	157.0986037
7-Hydroxyflavanone|C14290	261.0533443	-1	[M+Na-2H]-	SWAJPHCXKPCPQZ-UHFFFAOYSA-N	C15H12O3	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3	Flavanones	156.4745052
7-Hydroxyflavanone|C14290	285.0768443	-1	[M+HCOO]-	SWAJPHCXKPCPQZ-UHFFFAOYSA-N	C15H12O3	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3	Flavanones	155.909766
Carbofuran|C14291	220.0978935	-1	[M-H]-	DUEPRVBVGDRKAG-UHFFFAOYSA-N	C12H15NO3	CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C	Coumarans	152.9529308
Carbofuran|C14291	242.0798935	-1	[M+Na-2H]-	DUEPRVBVGDRKAG-UHFFFAOYSA-N	C12H15NO3	CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C	Coumarans	153.0748433
Carbofuran|C14291	266.1033935	-1	[M+HCOO]-	DUEPRVBVGDRKAG-UHFFFAOYSA-N	C12H15NO3	CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C	Coumarans	153.309722
Dichlorophen|C14292	266.998485	-1	[M-H]-	MDNWOSOZYLHTCG-UHFFFAOYSA-N	C13H10Cl2O2	C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O	Diphenylmethanes	147.9034184
Dichlorophen|C14292	288.980485	-1	[M+Na-2H]-	MDNWOSOZYLHTCG-UHFFFAOYSA-N	C13H10Cl2O2	C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O	Diphenylmethanes	147.4247612
Dichlorophen|C14292	313.003985	-1	[M+HCOO]-	MDNWOSOZYLHTCG-UHFFFAOYSA-N	C13H10Cl2O2	C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O	Diphenylmethanes	147.0128457
5-Nitro-2-furfuryl methyl ether|C14293	156.0302078	-1	[M-H]-	JXUMCVDPMJWGSI-UHFFFAOYSA-N	C6H7NO4	COCC1=CC=C(O1)[N+](=O)[O-]	Nitrofurans	129.0718253
5-Nitro-2-furfuryl methyl ether|C14293	178.0122078	-1	[M+Na-2H]-	JXUMCVDPMJWGSI-UHFFFAOYSA-N	C6H7NO4	COCC1=CC=C(O1)[N+](=O)[O-]	Nitrofurans	130.3590713
5-Nitro-2-furfuryl methyl ether|C14293	202.0357078	-1	[M+HCOO]-	JXUMCVDPMJWGSI-UHFFFAOYSA-N	C6H7NO4	COCC1=CC=C(O1)[N+](=O)[O-]	Nitrofurans	131.8331101
Diphenolic acid|C14294	285.1132092	-1	[M-H]-	VKOUCJUTMGHNOR-UHFFFAOYSA-N	C17H18O4	CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	169.9393161
Diphenolic acid|C14294	307.0952092	-1	[M+Na-2H]-	VKOUCJUTMGHNOR-UHFFFAOYSA-N	C17H18O4	CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	169.6952526
Diphenolic acid|C14294	331.1187092	-1	[M+HCOO]-	VKOUCJUTMGHNOR-UHFFFAOYSA-N	C17H18O4	CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Bisphenols	169.5552383
Ritipenem acoxil hydrate|C14295	377.0660013	-1	[M-H]-	ZZFMPSZLBDWBLH-XQWQGFCISA-N	C13H18N2O9S	C[C@H]([C@H]1[C@@H]2N(C1=O)C(=C(S2)COC(=O)N)C(=O)OCOC(=O)C)O.O	Alpha amino acids and derivatives	178.9925058
Ritipenem acoxil hydrate|C14295	399.0480013	-1	[M+Na-2H]-	ZZFMPSZLBDWBLH-XQWQGFCISA-N	C13H18N2O9S	C[C@H]([C@H]1[C@@H]2N(C1=O)C(=C(S2)COC(=O)N)C(=O)OCOC(=O)C)O.O	Alpha amino acids and derivatives	179.3051995
Ritipenem acoxil hydrate|C14295	423.0715013	-1	[M+HCOO]-	ZZFMPSZLBDWBLH-XQWQGFCISA-N	C13H18N2O9S	C[C@H]([C@H]1[C@@H]2N(C1=O)C(=C(S2)COC(=O)N)C(=O)OCOC(=O)C)O.O	Alpha amino acids and derivatives	179.7731183
Droloxifene|C14296	386.2125294	-1	[M-H]-	ZQZFYGIXNQKOAV-OCEACIFDSA-N	C26H29NO2	CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC(=CC=C2)O)/C3=CC=CC=C3	Stilbenes	200.9791016
Droloxifene|C14296	408.1945294	-1	[M+Na-2H]-	ZQZFYGIXNQKOAV-OCEACIFDSA-N	C26H29NO2	CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC(=CC=C2)O)/C3=CC=CC=C3	Stilbenes	200.9116943
Droloxifene|C14296	432.2180294	-1	[M+HCOO]-	ZQZFYGIXNQKOAV-OCEACIFDSA-N	C26H29NO2	CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC(=CC=C2)O)/C3=CC=CC=C3	Stilbenes	200.9966483
4,4'-Dihydroxybiphenyl|C14297	185.0607796	-1	[M-H]-	VCCBEIPGXKNHFW-UHFFFAOYSA-N	C12H10O2	C1=CC(=CC=C1C2=CC=C(C=C2)O)O	Biphenols	141.0628651
4,4'-Dihydroxybiphenyl|C14297	207.0427796	-1	[M+Na-2H]-	VCCBEIPGXKNHFW-UHFFFAOYSA-N	C12H10O2	C1=CC(=CC=C1C2=CC=C(C=C2)O)O	Biphenols	141.0986141
4,4'-Dihydroxybiphenyl|C14297	231.0662796	-1	[M+HCOO]-	VCCBEIPGXKNHFW-UHFFFAOYSA-N	C12H10O2	C1=CC(=CC=C1C2=CC=C(C=C2)O)O	Biphenols	141.2301403
Bis(4-hydroxyphenyl)methane|C14298	199.0764297	-1	[M-H]-	PXKLMJQFEQBVLD-UHFFFAOYSA-N	C13H12O2	C1=CC(=CC=C1CC2=CC=C(C=C2)O)O	Diphenylmethanes	145.9364503
Bis(4-hydroxyphenyl)methane|C14298	221.0584297	-1	[M+Na-2H]-	PXKLMJQFEQBVLD-UHFFFAOYSA-N	C13H12O2	C1=CC(=CC=C1CC2=CC=C(C=C2)O)O	Diphenylmethanes	145.8132538
Bis(4-hydroxyphenyl)methane|C14298	245.0819297	-1	[M+HCOO]-	PXKLMJQFEQBVLD-UHFFFAOYSA-N	C13H12O2	C1=CC(=CC=C1CC2=CC=C(C=C2)O)O	Diphenylmethanes	145.7801381
Cyanazine|C14299	239.0817222	-1	[M-H]-	MZZBPDKVEFVLFF-UHFFFAOYSA-N	C9H13ClN6	CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N	Aminotriazines	153.3777251
Cyanazine|C14299	261.0637222	-1	[M+Na-2H]-	MZZBPDKVEFVLFF-UHFFFAOYSA-N	C9H13ClN6	CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N	Aminotriazines	153.969645
Cyanazine|C14299	285.0872222	-1	[M+HCOO]-	MZZBPDKVEFVLFF-UHFFFAOYSA-N	C9H13ClN6	CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N	Aminotriazines	154.7086238
Di-n-pentyl phthalate|C14300	305.1758095	-1	[M-H]-	IPKKHRVROFYTEK-UHFFFAOYSA-N	C18H26O4	CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC	Benzoic acid esters	174.6769203
Di-n-pentyl phthalate|C14300	327.1578095	-1	[M+Na-2H]-	IPKKHRVROFYTEK-UHFFFAOYSA-N	C18H26O4	CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC	Benzoic acid esters	175.3870381
Di-n-pentyl phthalate|C14300	351.1813095	-1	[M+HCOO]-	IPKKHRVROFYTEK-UHFFFAOYSA-N	C18H26O4	CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC	Benzoic acid esters	176.2925813
Dicofol|C14301	366.9023034	-1	[M-H]-	UOAMTSKGCBMZTC-UHFFFAOYSA-N	C14H9Cl5O	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl	Diphenylmethanes	155.25369
Dicofol|C14301	388.8843034	-1	[M+Na-2H]-	UOAMTSKGCBMZTC-UHFFFAOYSA-N	C14H9Cl5O	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl	Diphenylmethanes	154.7068698
Dicofol|C14301	412.9078034	-1	[M+HCOO]-	UOAMTSKGCBMZTC-UHFFFAOYSA-N	C14H9Cl5O	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl	Diphenylmethanes	154.2410974
Dinoseb|C14302	239.0673216	-1	[M-H]-	OWZPCEFYPSAJFR-UHFFFAOYSA-N	C10H12N2O5	CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]	Dinitrophenols	149.9879836
Dinoseb|C14302	261.0493216	-1	[M+Na-2H]-	OWZPCEFYPSAJFR-UHFFFAOYSA-N	C10H12N2O5	CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]	Dinitrophenols	150.0545658
Dinoseb|C14302	285.0728216	-1	[M+HCOO]-	OWZPCEFYPSAJFR-UHFFFAOYSA-N	C10H12N2O5	CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]	Dinitrophenols	150.2274771
Equilenin|C14303	265.12338	-1	[M-H]-	PDRGHUMCVRDZLQ-WMZOPIPTSA-N	C18H18O2	C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	171.6121777
Equilenin|C14303	287.10538	-1	[M+Na-2H]-	PDRGHUMCVRDZLQ-WMZOPIPTSA-N	C18H18O2	C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	171.0384367
Equilenin|C14303	311.12888	-1	[M+HCOO]-	PDRGHUMCVRDZLQ-WMZOPIPTSA-N	C18H18O2	C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	170.537088
Furamizole|C14304	287.0421694	-1	[M-H]-	YOWVEYCZVUOQAB-SOFGYWHQSA-N	C12H8N4O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C3=NN=C(O3)N	Nitrofurans	161.4028566
Furamizole|C14304	309.0241694	-1	[M+Na-2H]-	YOWVEYCZVUOQAB-SOFGYWHQSA-N	C12H8N4O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C3=NN=C(O3)N	Nitrofurans	160.5578754
Furamizole|C14304	333.0476694	-1	[M+HCOO]-	YOWVEYCZVUOQAB-SOFGYWHQSA-N	C12H8N4O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C3=NN=C(O3)N	Nitrofurans	159.7581696
4-Hexyloxyphenol|C14305	193.12338	-1	[M-H]-	XIIIHRLCKLSYNH-UHFFFAOYSA-N	C12H18O2	CCCCCCOC1=CC=C(C=C1)O	4-alkoxyphenols	150.0948988
4-Hexyloxyphenol|C14305	215.10538	-1	[M+Na-2H]-	XIIIHRLCKLSYNH-UHFFFAOYSA-N	C12H18O2	CCCCCCOC1=CC=C(C=C1)O	4-alkoxyphenols	151.0540287
4-Hexyloxyphenol|C14305	239.12888	-1	[M+HCOO]-	XIIIHRLCKLSYNH-UHFFFAOYSA-N	C12H18O2	CCCCCCOC1=CC=C(C=C1)O	4-alkoxyphenols	152.1989309
Nitrofurylacrylamide|C14306	181.0254567	-1	[M-H]-	IZFMIIGMIPRYKL-HNQUOIGGSA-N	C7H6N2O4	C1=C(OC(=C1)[N+](=O)[O-])/C=C/C(=O)N	Nitrofurans	133.5593143
Nitrofurylacrylamide|C14306	203.0074567	-1	[M+Na-2H]-	IZFMIIGMIPRYKL-HNQUOIGGSA-N	C7H6N2O4	C1=C(OC(=C1)[N+](=O)[O-])/C=C/C(=O)N	Nitrofurans	134.1754101
Nitrofurylacrylamide|C14306	227.0309567	-1	[M+HCOO]-	IZFMIIGMIPRYKL-HNQUOIGGSA-N	C7H6N2O4	C1=C(OC(=C1)[N+](=O)[O-])/C=C/C(=O)N	Nitrofurans	134.9292858
11beta-Chloromethylestradiol|C14307	319.1470079	-1	[M-H]-	CADGCTOWBAPSFQ-OQFXVXKWSA-N	C19H25ClO2	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)CCl	Estrogens and derivatives	181.3502639
11beta-Chloromethylestradiol|C14307	341.1290079	-1	[M+Na-2H]-	CADGCTOWBAPSFQ-OQFXVXKWSA-N	C19H25ClO2	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)CCl	Estrogens and derivatives	181.3545314
11beta-Chloromethylestradiol|C14307	365.1525079	-1	[M+HCOO]-	CADGCTOWBAPSFQ-OQFXVXKWSA-N	C19H25ClO2	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)CCl	Estrogens and derivatives	181.4967003
Methoprene|C14308	309.2434952	-1	[M-H]-	NFGXHKASABOEEW-LDRANXPESA-N	C19H34O3	CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC	Sesquiterpenoids	183.4114248
Methoprene|C14308	331.2254952	-1	[M+Na-2H]-	NFGXHKASABOEEW-LDRANXPESA-N	C19H34O3	CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC	Sesquiterpenoids	184.9436597
Methoprene|C14308	355.2489952	-1	[M+HCOO]-	NFGXHKASABOEEW-LDRANXPESA-N	C19H34O3	CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC	Sesquiterpenoids	186.7681037
5,6,7,8-Tetrahydro-2-naphthol|C14309	147.0815151	-1	[M-H]-	UMKXSOXZAXIOPJ-UHFFFAOYSA-N	C10H12O	C1CCC2=C(C1)C=CC(=C2)O	Tetralins	134.2534812
5,6,7,8-Tetrahydro-2-naphthol|C14309	169.0635151	-1	[M+Na-2H]-	UMKXSOXZAXIOPJ-UHFFFAOYSA-N	C10H12O	C1CCC2=C(C1)C=CC(=C2)O	Tetralins	135.2416757
5,6,7,8-Tetrahydro-2-naphthol|C14309	193.0870151	-1	[M+HCOO]-	UMKXSOXZAXIOPJ-UHFFFAOYSA-N	C10H12O	C1CCC2=C(C1)C=CC(=C2)O	Tetralins	136.3962003
Picloram|C14310	238.9187104	-1	[M-H]-	NQQVFXUMIDALNH-UHFFFAOYSA-N	C6H3Cl3N2O2	C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N	Pyridinecarboxylic acids	136.8268048
Picloram|C14310	260.9007104	-1	[M+Na-2H]-	NQQVFXUMIDALNH-UHFFFAOYSA-N	C6H3Cl3N2O2	C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N	Pyridinecarboxylic acids	137.6560878
Picloram|C14310	284.9242104	-1	[M+HCOO]-	NQQVFXUMIDALNH-UHFFFAOYSA-N	C6H3Cl3N2O2	C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N	Pyridinecarboxylic acids	138.6431692
4-Propylphenol|C14311	135.0815151	-1	[M-H]-	KLSLBUSXWBJMEC-UHFFFAOYSA-N	C9H12O	CCCC1=CC=C(C=C1)O	Phenylpropanes	131.5246525
4-Propylphenol|C14311	157.0635151	-1	[M+Na-2H]-	KLSLBUSXWBJMEC-UHFFFAOYSA-N	C9H12O	CCCC1=CC=C(C=C1)O	Phenylpropanes	133.2343151
4-Propylphenol|C14311	181.0870151	-1	[M+HCOO]-	KLSLBUSXWBJMEC-UHFFFAOYSA-N	C9H12O	CCCC1=CC=C(C=C1)O	Phenylpropanes	135.1749824
Propazine|C14312	228.1021233	-1	[M-H]-	WJNRPILHGGKWCK-UHFFFAOYSA-N	C9H16ClN5	CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C	1,3,5-triazine-2,4-diamines	152.2064316
Propazine|C14312	250.0841233	-1	[M+Na-2H]-	WJNRPILHGGKWCK-UHFFFAOYSA-N	C9H16ClN5	CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C	1,3,5-triazine-2,4-diamines	153.1620335
Propazine|C14312	274.1076233	-1	[M+HCOO]-	WJNRPILHGGKWCK-UHFFFAOYSA-N	C9H16ClN5	CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C	1,3,5-triazine-2,4-diamines	154.2964232
3',4',7-Trihydroxyisoflavone|C14313	269.0455235	-1	[M-H]-	DDKGKOOLFLYZDL-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O	Isoflavones	161.5037462
3',4',7-Trihydroxyisoflavone|C14313	291.0275235	-1	[M+Na-2H]-	DDKGKOOLFLYZDL-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O	Isoflavones	160.7394513
3',4',7-Trihydroxyisoflavone|C14313	315.0510235	-1	[M+HCOO]-	DDKGKOOLFLYZDL-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O	Isoflavones	160.0269083
4',6,7-Trihydroxyisoflavone|C14314	269.0455235	-1	[M-H]-	GYLUFQJZYAJQDI-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O	Isoflavones	161.5037462
4',6,7-Trihydroxyisoflavone|C14314	291.0275235	-1	[M+Na-2H]-	GYLUFQJZYAJQDI-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O	Isoflavones	160.7394513
4',6,7-Trihydroxyisoflavone|C14314	315.0510235	-1	[M+HCOO]-	GYLUFQJZYAJQDI-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O	Isoflavones	160.0269083
Anthracene|C14315	177.0709504	-1	[M-H]-	MWPLVEDNUUSJAV-UHFFFAOYSA-N	C14H10	C1=CC=C2C=C3C=CC=CC3=CC2=C1	Anthracenes	140.3460535
Anthracene|C14315	199.0529504	-1	[M+Na-2H]-	MWPLVEDNUUSJAV-UHFFFAOYSA-N	C14H10	C1=CC=C2C=C3C=CC=CC3=CC2=C1	Anthracenes	139.8897032
Anthracene|C14315	223.0764504	-1	[M+HCOO]-	MWPLVEDNUUSJAV-UHFFFAOYSA-N	C14H10	C1=CC=C2C=C3C=CC=CC3=CC2=C1	Anthracenes	139.4816048
SB 218655|C14316	308.1316739	-1	[M-H]-	DFEYXQGDDCDXJK-UHFFFAOYSA-N	C17H16FN5	C1CC1CN2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F	Phenylimidazoles	176.7548575
SB 218655|C14316	330.1136739	-1	[M+Na-2H]-	DFEYXQGDDCDXJK-UHFFFAOYSA-N	C17H16FN5	C1CC1CN2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F	Phenylimidazoles	176.0591425
SB 218655|C14316	354.1371739	-1	[M+HCOO]-	DFEYXQGDDCDXJK-UHFFFAOYSA-N	C17H16FN5	C1CC1CN2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F	Phenylimidazoles	175.4315496
Benz[a]anthracene|C14317	227.0866005	-1	[M-H]-	DXBHBZVCASKNBY-UHFFFAOYSA-N	C18H12	C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32	Phenanthrenes and derivatives	157.2723435
Benz[a]anthracene|C14317	249.0686005	-1	[M+Na-2H]-	DXBHBZVCASKNBY-UHFFFAOYSA-N	C18H12	C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32	Phenanthrenes and derivatives	155.9902957
Benz[a]anthracene|C14317	273.0921005	-1	[M+HCOO]-	DXBHBZVCASKNBY-UHFFFAOYSA-N	C18H12	C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32	Phenanthrenes and derivatives	154.7041519
Benzo[ghi]perylene|C14318	275.0866005	-1	[M-H]-	GYFAGKUZYNFMBN-UHFFFAOYSA-N	C22H12	C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2	Benzopyrenes	169.6349183
Benzo[ghi]perylene|C14318	297.0686005	-1	[M+Na-2H]-	GYFAGKUZYNFMBN-UHFFFAOYSA-N	C22H12	C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2	Benzopyrenes	167.5486755
Benzo[ghi]perylene|C14318	321.0921005	-1	[M+HCOO]-	GYFAGKUZYNFMBN-UHFFFAOYSA-N	C22H12	C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2	Benzopyrenes	165.3920024
SR 141716|C14319	461.0707945	-1	[M-H]-	JZCPYUJPEARBJL-UHFFFAOYSA-N	C22H21Cl3N4O	CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl	Phenylpyrazoles	196.2622748
SR 141716|C14319	483.0527945	-1	[M+Na-2H]-	JZCPYUJPEARBJL-UHFFFAOYSA-N	C22H21Cl3N4O	CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl	Phenylpyrazoles	196.0604719
SR 141716|C14319	507.0762945	-1	[M+HCOO]-	JZCPYUJPEARBJL-UHFFFAOYSA-N	C22H21Cl3N4O	CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl	Phenylpyrazoles	195.9956365
Benzo[b]fluoranthene|C14320	251.0866005	-1	[M-H]-	FTOVXSOBNPWTSH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1	Phenanthrenes and derivatives	164.2140097
Benzo[b]fluoranthene|C14320	273.0686005	-1	[M+Na-2H]-	FTOVXSOBNPWTSH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1	Phenanthrenes and derivatives	162.4949381
Benzo[b]fluoranthene|C14320	297.0921005	-1	[M+HCOO]-	FTOVXSOBNPWTSH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1	Phenanthrenes and derivatives	160.735402
Benzo[k]fluoranthene|C14321	251.0866005	-1	[M-H]-	HAXBIWFMXWRORI-UHFFFAOYSA-N	C20H12	C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1	Naphthalenes	164.2094321
Benzo[k]fluoranthene|C14321	273.0686005	-1	[M+Na-2H]-	HAXBIWFMXWRORI-UHFFFAOYSA-N	C20H12	C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1	Naphthalenes	162.4910001
Benzo[k]fluoranthene|C14321	297.0921005	-1	[M+HCOO]-	HAXBIWFMXWRORI-UHFFFAOYSA-N	C20H12	C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1	Naphthalenes	160.7321597
Chlorpyrifos|C14322	347.918984	-1	[M-H]-	SBPBAQFWLVIOKP-UHFFFAOYSA-N	C9H11Cl3NO3PS	CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl	Aryl thiophosphates	158.470369
Chlorpyrifos|C14322	369.900984	-1	[M+Na-2H]-	SBPBAQFWLVIOKP-UHFFFAOYSA-N	C9H11Cl3NO3PS	CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl	Aryl thiophosphates	158.6038632
Chlorpyrifos|C14322	393.924484	-1	[M+HCOO]-	SBPBAQFWLVIOKP-UHFFFAOYSA-N	C9H11Cl3NO3PS	CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl	Aryl thiophosphates	158.8636705
Butylate|C14323	216.1427355	-1	[M-H]-	BMTAFVWTTFSTOG-UHFFFAOYSA-N	C11H23NOS	CCSC(=O)N(CC(C)C)CC(C)C	Thiocarbamic acid derivatives	152.4489748
Butylate|C14323	238.1247355	-1	[M+Na-2H]-	BMTAFVWTTFSTOG-UHFFFAOYSA-N	C11H23NOS	CCSC(=O)N(CC(C)C)CC(C)C	Thiocarbamic acid derivatives	154.0778118
Butylate|C14323	262.1482355	-1	[M+HCOO]-	BMTAFVWTTFSTOG-UHFFFAOYSA-N	C11H23NOS	CCSC(=O)N(CC(C)C)CC(C)C	Thiocarbamic acid derivatives	155.9477342
Diazinon|C14324	303.0937503	-1	[M-H]-	FHIVAFMUCKRCQO-UHFFFAOYSA-N	C12H21N2O3PS	CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C	Pyrimidinyl phosphorothioates	167.7386556
Diazinon|C14324	325.0757503	-1	[M+Na-2H]-	FHIVAFMUCKRCQO-UHFFFAOYSA-N	C12H21N2O3PS	CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C	Pyrimidinyl phosphorothioates	168.2116168
Diazinon|C14324	349.0992503	-1	[M+HCOO]-	FHIVAFMUCKRCQO-UHFFFAOYSA-N	C12H21N2O3PS	CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C	Pyrimidinyl phosphorothioates	168.8428711
Dibenz[a,h]anthracene|C14325	277.1022506	-1	[M-H]-	LHRCREOYAASXPZ-UHFFFAOYSA-N	C22H14	C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32	Phenanthrenes and derivatives	170.3827845
Dibenz[a,h]anthracene|C14325	299.0842506	-1	[M+Na-2H]-	LHRCREOYAASXPZ-UHFFFAOYSA-N	C22H14	C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32	Phenanthrenes and derivatives	168.6793336
Dibenz[a,h]anthracene|C14325	323.1077506	-1	[M+HCOO]-	LHRCREOYAASXPZ-UHFFFAOYSA-N	C22H14	C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32	Phenanthrenes and derivatives	166.9551748
Dimethoate|C14326	227.992322	-1	[M-H]-	MCWXGJITAZMZEV-UHFFFAOYSA-N	C5H12NO3PS2	CNC(=O)CSP(=S)(OC)OC	Dithiophosphate O-esters	147.0455248
Dimethoate|C14326	249.974322	-1	[M+Na-2H]-	MCWXGJITAZMZEV-UHFFFAOYSA-N	C5H12NO3PS2	CNC(=O)CSP(=S)(OC)OC	Dithiophosphate O-esters	148.8481879
Dimethoate|C14326	273.997822	-1	[M+HCOO]-	MCWXGJITAZMZEV-UHFFFAOYSA-N	C5H12NO3PS2	CNC(=O)CSP(=S)(OC)OC	Dithiophosphate O-esters	150.893852
Heptachlor epoxide|C14327	384.8087086	-1	[M-H]-	ZXFXBSWRVIQKOD-UHFFFAOYSA-N	C10H5Cl7O	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	Oxanes	161.3738929
Heptachlor epoxide|C14327	406.7907086	-1	[M+Na-2H]-	ZXFXBSWRVIQKOD-UHFFFAOYSA-N	C10H5Cl7O	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	Oxanes	161.1601514
Heptachlor epoxide|C14327	430.8142086	-1	[M+HCOO]-	ZXFXBSWRVIQKOD-UHFFFAOYSA-N	C10H5Cl7O	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	Oxanes	161.0392444
1,2-Dichlorobenzene|C14328	144.9617055	-1	[M-H]-	RFFLAFLAYFXFSW-UHFFFAOYSA-N	C6H4Cl2	C1=CC=C(C(=C1)Cl)Cl	Dichlorobenzenes	116.6315063
1,2-Dichlorobenzene|C14328	166.9437055	-1	[M+Na-2H]-	RFFLAFLAYFXFSW-UHFFFAOYSA-N	C6H4Cl2	C1=CC=C(C(=C1)Cl)Cl	Dichlorobenzenes	119.0505941
1,2-Dichlorobenzene|C14328	190.9672055	-1	[M+HCOO]-	RFFLAFLAYFXFSW-UHFFFAOYSA-N	C6H4Cl2	C1=CC=C(C(=C1)Cl)Cl	Dichlorobenzenes	121.7435512
1,2-Dimethylnaphthalene|C14329	155.0866005	-1	[M-H]-	QNLZIZAQLLYXTC-UHFFFAOYSA-N	C12H12	CC1=C(C2=CC=CC=C2C=C1)C	Naphthalenes	132.2574681
1,2-Dimethylnaphthalene|C14329	177.0686005	-1	[M+Na-2H]-	QNLZIZAQLLYXTC-UHFFFAOYSA-N	C12H12	CC1=C(C2=CC=CC=C2C=C1)C	Naphthalenes	132.6870624
1,2-Dimethylnaphthalene|C14329	201.0921005	-1	[M+HCOO]-	QNLZIZAQLLYXTC-UHFFFAOYSA-N	C12H12	CC1=C(C2=CC=CC=C2C=C1)C	Naphthalenes	133.2368539
2,6-Dimethylnaphthalene|C14330	155.0866005	-1	[M-H]-	YGYNBBAUIYTWBF-UHFFFAOYSA-N	C12H12	CC1=CC2=C(C=C1)C=C(C=C2)C	Naphthalenes	132.928798
2,6-Dimethylnaphthalene|C14330	177.0686005	-1	[M+Na-2H]-	YGYNBBAUIYTWBF-UHFFFAOYSA-N	C12H12	CC1=CC2=C(C=C1)C=C(C=C2)C	Naphthalenes	133.341663
2,6-Dimethylnaphthalene|C14330	201.0921005	-1	[M+HCOO]-	YGYNBBAUIYTWBF-UHFFFAOYSA-N	C12H12	CC1=CC2=C(C=C1)C=C(C=C2)C	Naphthalenes	133.8769352
4-Chloro-m-cresol|C14331	141.0112426	-1	[M-H]-	CFKMVGJGLGKFKI-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)O)Cl	Meta cresols	121.590219
4-Chloro-m-cresol|C14331	162.9932426	-1	[M+Na-2H]-	CFKMVGJGLGKFKI-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)O)Cl	Meta cresols	123.5966871
4-Chloro-m-cresol|C14331	187.0167426	-1	[M+HCOO]-	CFKMVGJGLGKFKI-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)O)Cl	Meta cresols	125.8475927
Metribuzin|C14332	213.0815322	-1	[M-H]-	FOXFZRUHNHCZPX-UHFFFAOYSA-N	C8H14N4OS	CC(C)(C)C1=NN=C(N(C1=O)N)SC	Aryl thioethers	147.7144222
Metribuzin|C14332	235.0635322	-1	[M+Na-2H]-	FOXFZRUHNHCZPX-UHFFFAOYSA-N	C8H14N4OS	CC(C)(C)C1=NN=C(N(C1=O)N)SC	Aryl thioethers	148.6281839
Metribuzin|C14332	259.0870322	-1	[M+HCOO]-	FOXFZRUHNHCZPX-UHFFFAOYSA-N	C8H14N4OS	CC(C)(C)C1=NN=C(N(C1=O)N)SC	Aryl thioethers	149.7132245
Propyzamide|C14333	254.0144694	-1	[M-H]-	PHNUZKMIPFFYSO-UHFFFAOYSA-N	C12H11Cl2NO	CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl	3-halobenzoic acids and derivatives	150.1601061
Propyzamide|C14333	275.9964694	-1	[M+Na-2H]-	PHNUZKMIPFFYSO-UHFFFAOYSA-N	C12H11Cl2NO	CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl	3-halobenzoic acids and derivatives	150.4140512
Propyzamide|C14333	300.0199694	-1	[M+HCOO]-	PHNUZKMIPFFYSO-UHFFFAOYSA-N	C12H11Cl2NO	CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl	3-halobenzoic acids and derivatives	150.7881021
Propoxur|C14334	208.0978935	-1	[M-H]-	ISRUGXGCCGIOQO-UHFFFAOYSA-N	C11H15NO3	CC(C)OC1=CC=CC=C1OC(=O)NC	Phenol ethers	148.6451028
Propoxur|C14334	230.0798935	-1	[M+Na-2H]-	ISRUGXGCCGIOQO-UHFFFAOYSA-N	C11H15NO3	CC(C)OC1=CC=CC=C1OC(=O)NC	Phenol ethers	149.3301634
Propoxur|C14334	254.1033935	-1	[M+HCOO]-	ISRUGXGCCGIOQO-UHFFFAOYSA-N	C11H15NO3	CC(C)OC1=CC=CC=C1OC(=O)NC	Phenol ethers	150.1679412
Pyrene|C14335	201.0709504	-1	[M-H]-	BBEAQIROQSPTKN-UHFFFAOYSA-N	C16H10	C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2	Pyrenes	149.1582399
Pyrene|C14335	223.0529504	-1	[M+Na-2H]-	BBEAQIROQSPTKN-UHFFFAOYSA-N	C16H10	C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2	Pyrenes	148.0844237
Pyrene|C14335	247.0764504	-1	[M+HCOO]-	BBEAQIROQSPTKN-UHFFFAOYSA-N	C16H10	C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2	Pyrenes	147.0099389
1,2-Dibromo-3-chloropropane|C14336	232.8373521	-1	[M-H]-	WBEJYOJJBDISQU-UHFFFAOYSA-N	C3H5Br2Cl	C(C(CBr)Br)Cl	Organochlorides	160.4053437
1,2-Dibromo-3-chloropropane|C14336	254.8193521	-1	[M+Na-2H]-	WBEJYOJJBDISQU-UHFFFAOYSA-N	C3H5Br2Cl	C(C(CBr)Br)Cl	Organochlorides	165.1750216
1,2-Dibromo-3-chloropropane|C14336	278.8428521	-1	[M+HCOO]-	WBEJYOJJBDISQU-UHFFFAOYSA-N	C3H5Br2Cl	C(C(CBr)Br)Cl	Organochlorides	170.4196531
Bioallethrin|C14337	301.1808949	-1	[M-H]-	ZCVAOQKBXKSDMS-UHFFFAOYSA-N	C19H26O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C	Pyrethroids	181.1915833
Bioallethrin|C14337	323.1628949	-1	[M+Na-2H]-	ZCVAOQKBXKSDMS-UHFFFAOYSA-N	C19H26O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C	Pyrethroids	181.3471592
Bioallethrin|C14337	347.1863949	-1	[M+HCOO]-	ZCVAOQKBXKSDMS-UHFFFAOYSA-N	C19H26O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C	Pyrethroids	181.6473113
Quintozene|C14338	291.8298666	-1	[M-H]-	LKPLKUMXSAEKID-UHFFFAOYSA-N	C6Cl5NO2	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]	Nitrobenzenes	118.323833
Quintozene|C14338	313.8118666	-1	[M+Na-2H]-	LKPLKUMXSAEKID-UHFFFAOYSA-N	C6Cl5NO2	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]	Nitrobenzenes	118.2072889
Quintozene|C14338	337.8353666	-1	[M+HCOO]-	LKPLKUMXSAEKID-UHFFFAOYSA-N	C6Cl5NO2	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]	Nitrobenzenes	118.166326
3,3'-Dimethylbisphenol A|C14339	255.13903	-1	[M-H]-	YMTYZTXUZLQUSF-UHFFFAOYSA-N	C17H20O2	CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O	Bisphenols	165.6785393
3,3'-Dimethylbisphenol A|C14339	277.12103	-1	[M+Na-2H]-	YMTYZTXUZLQUSF-UHFFFAOYSA-N	C17H20O2	CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O	Bisphenols	165.3032969
3,3'-Dimethylbisphenol A|C14339	301.14453	-1	[M+HCOO]-	YMTYZTXUZLQUSF-UHFFFAOYSA-N	C17H20O2	CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O	Bisphenols	165.0156239
4-Phenethylphenol|C14340	197.0971652	-1	[M-H]-	YTLSTADDHMJUMW-UHFFFAOYSA-N	C14H14O	C1=CC=C(C=C1)CCC2=CC=C(C=C2)O	Stilbenes	148.1944971
4-Phenethylphenol|C14340	219.0791652	-1	[M+Na-2H]-	YTLSTADDHMJUMW-UHFFFAOYSA-N	C14H14O	C1=CC=C(C=C1)CCC2=CC=C(C=C2)O	Stilbenes	148.1561587
4-Phenethylphenol|C14340	243.1026652	-1	[M+HCOO]-	YTLSTADDHMJUMW-UHFFFAOYSA-N	C14H14O	C1=CC=C(C=C1)CCC2=CC=C(C=C2)O	Stilbenes	148.2198274
4,4'-Dihydroxybibenzyl|C14341	213.0920798	-1	[M-H]-	URFNSYWAGGETFK-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC=C1CCC2=CC=C(C=C2)O)O	Stilbenes	152.1179746
4,4'-Dihydroxybibenzyl|C14341	235.0740798	-1	[M+Na-2H]-	URFNSYWAGGETFK-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC=C1CCC2=CC=C(C=C2)O)O	Stilbenes	152.0194948
4,4'-Dihydroxybibenzyl|C14341	259.0975798	-1	[M+HCOO]-	URFNSYWAGGETFK-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC=C1CCC2=CC=C(C=C2)O)O	Stilbenes	152.0225165
3-Hydroxybiphenyl|C14342	169.065865	-1	[M-H]-	UBXYXCRCOKCZIT-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC(=CC=C2)O	Biphenyls and derivatives	135.3554287
3-Hydroxybiphenyl|C14342	191.047865	-1	[M+Na-2H]-	UBXYXCRCOKCZIT-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC(=CC=C2)O	Biphenyls and derivatives	135.5274338
3-Hydroxybiphenyl|C14342	215.071365	-1	[M+HCOO]-	UBXYXCRCOKCZIT-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC(=CC=C2)O	Biphenyls and derivatives	135.8012417
Trifluralin|C14343	334.1019908	-1	[M-H]-	ZSDSQXJSNMTJDA-UHFFFAOYSA-N	C13H16F3N3O4	CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]	Dinitroanilines	170.1160433
Trifluralin|C14343	356.0839908	-1	[M+Na-2H]-	ZSDSQXJSNMTJDA-UHFFFAOYSA-N	C13H16F3N3O4	CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]	Dinitroanilines	169.7930485
Trifluralin|C14343	380.1074908	-1	[M+HCOO]-	ZSDSQXJSNMTJDA-UHFFFAOYSA-N	C13H16F3N3O4	CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]	Dinitroanilines	169.5609775
4',6-Dihydroxyflavone|C14344	253.0506089	-1	[M-H]-	FFULTBKXWHYHFQ-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O)O	Flavones	158.1025186
4',6-Dihydroxyflavone|C14344	275.0326089	-1	[M+Na-2H]-	FFULTBKXWHYHFQ-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O)O	Flavones	157.3140689
4',6-Dihydroxyflavone|C14344	299.0561089	-1	[M+HCOO]-	FFULTBKXWHYHFQ-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O)O	Flavones	156.5741305
Bisphenol A dimethacrylate|C14345	363.1601594	-1	[M-H]-	QUZSUMLPWDHKCJ-UHFFFAOYSA-N	C23H24O4	CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C(=C)C	Diphenylmethanes	189.7498035
Bisphenol A dimethacrylate|C14345	385.1421594	-1	[M+Na-2H]-	QUZSUMLPWDHKCJ-UHFFFAOYSA-N	C23H24O4	CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C(=C)C	Diphenylmethanes	189.1399537
Bisphenol A dimethacrylate|C14345	409.1656594	-1	[M+HCOO]-	QUZSUMLPWDHKCJ-UHFFFAOYSA-N	C23H24O4	CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C(=C)C	Diphenylmethanes	188.6270479
Bisphenol A bis(chloroformate)|C14346	351.0196144	-1	[M-H]-	MMWCQWOKHLEYSP-UHFFFAOYSA-N	C17H14Cl2O4	CC(C)(C1=CC=C(C=C1)OC(=O)Cl)C2=CC=C(C=C2)OC(=O)Cl	Diphenylmethanes	168.891991
Bisphenol A bis(chloroformate)|C14346	373.0016144	-1	[M+Na-2H]-	MMWCQWOKHLEYSP-UHFFFAOYSA-N	C17H14Cl2O4	CC(C)(C1=CC=C(C=C1)OC(=O)Cl)C2=CC=C(C=C2)OC(=O)Cl	Diphenylmethanes	168.077313
Bisphenol A bis(chloroformate)|C14346	397.0251144	-1	[M+HCOO]-	MMWCQWOKHLEYSP-UHFFFAOYSA-N	C17H14Cl2O4	CC(C)(C1=CC=C(C=C1)OC(=O)Cl)C2=CC=C(C=C2)OC(=O)Cl	Diphenylmethanes	167.3280514
Bisphenol A bis(2-hydroxyethyl)ether|C14347	315.1601594	-1	[M-H]-	UUAGPGQUHZVJBQ-UHFFFAOYSA-N	C19H24O4	CC(C)(C1=CC=C(C=C1)OCCO)C2=CC=C(C=C2)OCCO	Diphenylmethanes	181.5423267
Bisphenol A bis(2-hydroxyethyl)ether|C14347	337.1421594	-1	[M+Na-2H]-	UUAGPGQUHZVJBQ-UHFFFAOYSA-N	C19H24O4	CC(C)(C1=CC=C(C=C1)OCCO)C2=CC=C(C=C2)OCCO	Diphenylmethanes	181.7460014
Bisphenol A bis(2-hydroxyethyl)ether|C14347	361.1656594	-1	[M+HCOO]-	UUAGPGQUHZVJBQ-UHFFFAOYSA-N	C19H24O4	CC(C)(C1=CC=C(C=C1)OCCO)C2=CC=C(C=C2)OCCO	Diphenylmethanes	182.1105053
Bisphenol A diglycidyl ether|C14348	339.1601594	-1	[M-H]-	LCFVJGUPQDGYKZ-UHFFFAOYSA-N	C21H24O4	CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4	Diphenylmethanes	188.7004451
Bisphenol A diglycidyl ether|C14348	361.1421594	-1	[M+Na-2H]-	LCFVJGUPQDGYKZ-UHFFFAOYSA-N	C21H24O4	CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4	Diphenylmethanes	188.4794326
Bisphenol A diglycidyl ether|C14348	385.1656594	-1	[M+HCOO]-	LCFVJGUPQDGYKZ-UHFFFAOYSA-N	C21H24O4	CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4	Diphenylmethanes	188.3859887
1,1-Bis(4-hydroxyphenyl)ethane|C14349	213.0920798	-1	[M-H]-	HCNHNBLSNVSJTJ-UHFFFAOYSA-N	C14H14O2	CC(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Diphenylmethanes	151.5224817
1,1-Bis(4-hydroxyphenyl)ethane|C14349	235.0740798	-1	[M+Na-2H]-	HCNHNBLSNVSJTJ-UHFFFAOYSA-N	C14H14O2	CC(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Diphenylmethanes	151.3869593
1,1-Bis(4-hydroxyphenyl)ethane|C14349	259.0975798	-1	[M+HCOO]-	HCNHNBLSNVSJTJ-UHFFFAOYSA-N	C14H14O2	CC(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	Diphenylmethanes	151.3459347
2,2-Bis(4-hydroxyphenyl)hexafluoropropane|C14350	335.051199	-1	[M-H]-	ZFVMWEVVKGLCIJ-UHFFFAOYSA-N	C15H10F6O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O	Bisphenols	162.1956392
2,2-Bis(4-hydroxyphenyl)hexafluoropropane|C14350	357.033199	-1	[M+Na-2H]-	ZFVMWEVVKGLCIJ-UHFFFAOYSA-N	C15H10F6O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O	Bisphenols	161.1590193
2,2-Bis(4-hydroxyphenyl)hexafluoropropane|C14350	381.056699	-1	[M+HCOO]-	ZFVMWEVVKGLCIJ-UHFFFAOYSA-N	C15H10F6O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O	Bisphenols	160.1567001
4-Butoxyphenol|C14351	165.0920798	-1	[M-H]-	MBGGFXOXUIDRJD-UHFFFAOYSA-N	C10H14O2	CCCCOC1=CC=C(C=C1)O	4-alkoxyphenols	140.0747721
4-Butoxyphenol|C14351	187.0740798	-1	[M+Na-2H]-	MBGGFXOXUIDRJD-UHFFFAOYSA-N	C10H14O2	CCCCOC1=CC=C(C=C1)O	4-alkoxyphenols	141.3532754
4-Butoxyphenol|C14351	211.0975798	-1	[M+HCOO]-	MBGGFXOXUIDRJD-UHFFFAOYSA-N	C10H14O2	CCCCOC1=CC=C(C=C1)O	4-alkoxyphenols	142.8283526
6-Bromo-2-naphthol|C14352	220.960727	-1	[M-H]-	YLDFTMJPQJXGSS-UHFFFAOYSA-N	C10H7BrO	C1=CC2=C(C=CC(=C2)Br)C=C1O	Naphthols and derivatives	135.1592218
6-Bromo-2-naphthol|C14352	242.942727	-1	[M+Na-2H]-	YLDFTMJPQJXGSS-UHFFFAOYSA-N	C10H7BrO	C1=CC2=C(C=CC(=C2)Br)C=C1O	Naphthols and derivatives	135.7846659
6-Bromo-2-naphthol|C14352	266.966227	-1	[M+HCOO]-	YLDFTMJPQJXGSS-UHFFFAOYSA-N	C10H7BrO	C1=CC2=C(C=CC(=C2)Br)C=C1O	Naphthols and derivatives	136.5504388
2-Chlorobiphenyl|C14353	187.031978	-1	[M-H]-	LAXBNTIAOJWAOP-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=CC=C2Cl	Chlorinated biphenyls	133.7574396
2-Chlorobiphenyl|C14353	209.013978	-1	[M+Na-2H]-	LAXBNTIAOJWAOP-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=CC=C2Cl	Chlorinated biphenyls	133.8255028
2-Chlorobiphenyl|C14353	233.037478	-1	[M+HCOO]-	LAXBNTIAOJWAOP-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=CC=C2Cl	Chlorinated biphenyls	133.9877426
2,5-Dichlorobiphenyl|C14354	220.9930057	-1	[M-H]-	KKQWHYGECTYFIA-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)Cl	Polychlorinated biphenyls	134.7790283
2,5-Dichlorobiphenyl|C14354	242.9750057	-1	[M+Na-2H]-	KKQWHYGECTYFIA-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)Cl	Polychlorinated biphenyls	134.5764102
2,5-Dichlorobiphenyl|C14354	266.9985057	-1	[M+HCOO]-	KKQWHYGECTYFIA-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)Cl	Polychlorinated biphenyls	134.4493226
2,6-Dichlorobiphenyl|C14355	220.9930057	-1	[M-H]-	IYZWUWBAFUBNCH-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl	Polychlorinated biphenyls	134.7909023
2,6-Dichlorobiphenyl|C14355	242.9750057	-1	[M+Na-2H]-	IYZWUWBAFUBNCH-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl	Polychlorinated biphenyls	134.5876271
2,6-Dichlorobiphenyl|C14355	266.9985057	-1	[M+HCOO]-	IYZWUWBAFUBNCH-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl	Polychlorinated biphenyls	134.4598249
3,5-Dichlorobiphenyl|C14356	220.9930057	-1	[M-H]-	QHZSDTDMQZPUKC-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl	Polychlorinated biphenyls	134.767149
3,5-Dichlorobiphenyl|C14356	242.9750057	-1	[M+Na-2H]-	QHZSDTDMQZPUKC-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl	Polychlorinated biphenyls	134.5651879
3,5-Dichlorobiphenyl|C14356	266.9985057	-1	[M+HCOO]-	QHZSDTDMQZPUKC-UHFFFAOYSA-N	C12H8Cl2	C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl	Polychlorinated biphenyls	134.4388147
2,3,4-Trichlorobiphenyl|C14357	254.9540333	-1	[M-H]-	IUYHQGMDSZOPDZ-UHFFFAOYSA-N	C12H7Cl3	C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl	Polychlorinated biphenyls	135.2015164
2,3,4-Trichlorobiphenyl|C14357	276.9360333	-1	[M+Na-2H]-	IUYHQGMDSZOPDZ-UHFFFAOYSA-N	C12H7Cl3	C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl	Polychlorinated biphenyls	134.7245816
2,3,4-Trichlorobiphenyl|C14357	300.9595333	-1	[M+HCOO]-	IUYHQGMDSZOPDZ-UHFFFAOYSA-N	C12H7Cl3	C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl	Polychlorinated biphenyls	134.3057966
2,3',5-Trichlorobiphenyl|C14358	254.9540333	-1	[M-H]-	ONNCPBRWFSKDMQ-UHFFFAOYSA-N	C12H7Cl3	C1=CC(=CC(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl	Polychlorinated biphenyls	134.0708263
2,3',5-Trichlorobiphenyl|C14358	276.9360333	-1	[M+Na-2H]-	ONNCPBRWFSKDMQ-UHFFFAOYSA-N	C12H7Cl3	C1=CC(=CC(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl	Polychlorinated biphenyls	133.5952362
2,3',5-Trichlorobiphenyl|C14358	300.9595333	-1	[M+HCOO]-	ONNCPBRWFSKDMQ-UHFFFAOYSA-N	C12H7Cl3	C1=CC(=CC(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl	Polychlorinated biphenyls	133.1767651
2,3,6-Trichlorobiphenyl|C14359	254.9540333	-1	[M-H]-	LVROLHVSYNLFBE-UHFFFAOYSA-N	C12H7Cl3	C1=CC=C(C=C1)C2=C(C=CC(=C2Cl)Cl)Cl	Polychlorinated biphenyls	134.0871452
2,3,6-Trichlorobiphenyl|C14359	276.9360333	-1	[M+Na-2H]-	LVROLHVSYNLFBE-UHFFFAOYSA-N	C12H7Cl3	C1=CC=C(C=C1)C2=C(C=CC(=C2Cl)Cl)Cl	Polychlorinated biphenyls	133.6102486
2,3,6-Trichlorobiphenyl|C14359	300.9595333	-1	[M+HCOO]-	LVROLHVSYNLFBE-UHFFFAOYSA-N	C12H7Cl3	C1=CC=C(C=C1)C2=C(C=CC(=C2Cl)Cl)Cl	Polychlorinated biphenyls	133.1903584
2,2',4,5-Tetrachlorobiphenyl|C14360	288.915061	-1	[M-H]-	XBTHILIDLBPRPM-UHFFFAOYSA-N	C12H6Cl4	C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	132.2579044
2,2',4,5-Tetrachlorobiphenyl|C14360	310.897061	-1	[M+Na-2H]-	XBTHILIDLBPRPM-UHFFFAOYSA-N	C12H6Cl4	C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	131.5041278
2,2',4,5-Tetrachlorobiphenyl|C14360	334.920561	-1	[M+HCOO]-	XBTHILIDLBPRPM-UHFFFAOYSA-N	C12H6Cl4	C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	130.7902676
2,3,4,4'-Tetrachlorobiphenyl|C14361	288.915061	-1	[M-H]-	XLDBTRJKXLKYTC-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	133.342631
2,3,4,4'-Tetrachlorobiphenyl|C14361	310.897061	-1	[M+Na-2H]-	XLDBTRJKXLKYTC-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	132.5889172
2,3,4,4'-Tetrachlorobiphenyl|C14361	334.920561	-1	[M+HCOO]-	XLDBTRJKXLKYTC-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	131.8761895
2,3,4,5-Tetrachlorobiphenyl|C14362	288.915061	-1	[M-H]-	HLQDGCWIOSOMDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC=C(C=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	132.2616353
2,3,4,5-Tetrachlorobiphenyl|C14362	310.897061	-1	[M+Na-2H]-	HLQDGCWIOSOMDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC=C(C=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	131.5072187
2,3,4,5-Tetrachlorobiphenyl|C14362	334.920561	-1	[M+HCOO]-	HLQDGCWIOSOMDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC=C(C=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	130.7926644
2,3,5,6-Tetrachlorobiphenyl|C14363	288.915061	-1	[M-H]-	BLAYIQLVUNIICD-UHFFFAOYSA-N	C12H6Cl4	C1=CC=C(C=C1)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	131.1657271
2,3,5,6-Tetrachlorobiphenyl|C14363	310.897061	-1	[M+Na-2H]-	BLAYIQLVUNIICD-UHFFFAOYSA-N	C12H6Cl4	C1=CC=C(C=C1)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	130.4115849
2,3,5,6-Tetrachlorobiphenyl|C14363	334.920561	-1	[M+HCOO]-	BLAYIQLVUNIICD-UHFFFAOYSA-N	C12H6Cl4	C1=CC=C(C=C1)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	129.6962413
2,4,4',6-Tetrachlorobiphenyl|C14364	288.915061	-1	[M-H]-	RZFZBHKDGHISSH-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	133.3392662
2,4,4',6-Tetrachlorobiphenyl|C14364	310.897061	-1	[M+Na-2H]-	RZFZBHKDGHISSH-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	132.5861879
2,4,4',6-Tetrachlorobiphenyl|C14364	334.920561	-1	[M+HCOO]-	RZFZBHKDGHISSH-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	131.8741495
2,3,3',4,5-Pentachlorobiphenyl|C14365	322.8760886	-1	[M-H]-	BQENMISTWGTJIJ-UHFFFAOYSA-N	C12H5Cl5	C1=CC(=CC(=C1)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	126.5930985
2,3,3',4,5-Pentachlorobiphenyl|C14365	344.8580886	-1	[M+Na-2H]-	BQENMISTWGTJIJ-UHFFFAOYSA-N	C12H5Cl5	C1=CC(=CC(=C1)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	125.559463
2,3,3',4,5-Pentachlorobiphenyl|C14365	368.8815886	-1	[M+HCOO]-	BQENMISTWGTJIJ-UHFFFAOYSA-N	C12H5Cl5	C1=CC(=CC(=C1)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	124.5479766
2,3,4,5,6-Pentachlorobiphenyl|C14366	322.8760886	-1	[M-H]-	GGMPTLAAIUQMIE-UHFFFAOYSA-N	C12H5Cl5	C1=CC=C(C=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	126.591866
2,3,4,5,6-Pentachlorobiphenyl|C14366	344.8580886	-1	[M+Na-2H]-	GGMPTLAAIUQMIE-UHFFFAOYSA-N	C12H5Cl5	C1=CC=C(C=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	125.5569807
2,3,4,5,6-Pentachlorobiphenyl|C14366	368.8815886	-1	[M+HCOO]-	GGMPTLAAIUQMIE-UHFFFAOYSA-N	C12H5Cl5	C1=CC=C(C=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	124.5441406
2,2',3,3',5,5'-Hexachlorobiphenyl|C14367	356.8371162	-1	[M-H]-	AJKLKINFZLWHQE-UHFFFAOYSA-N	C12H4Cl6	C1=C(C=C(C(=C1Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	116.6468332
2,2',3,3',5,5'-Hexachlorobiphenyl|C14367	378.8191162	-1	[M+Na-2H]-	AJKLKINFZLWHQE-UHFFFAOYSA-N	C12H4Cl6	C1=C(C=C(C(=C1Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	115.3393205
2,2',3,3',5,5'-Hexachlorobiphenyl|C14367	402.8426162	-1	[M+HCOO]-	AJKLKINFZLWHQE-UHFFFAOYSA-N	C12H4Cl6	C1=C(C=C(C(=C1Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	114.036659
Decachlorobiphenyl|C14368	492.6812268	-1	[M-H]-	ONXPZLFXDMAPRO-UHFFFAOYSA-N	C12Cl10	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	46.30987581
Decachlorobiphenyl|C14368	514.6632268	-1	[M+Na-2H]-	ONXPZLFXDMAPRO-UHFFFAOYSA-N	C12Cl10	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	44.15344951
Decachlorobiphenyl|C14368	538.6867268	-1	[M+HCOO]-	ONXPZLFXDMAPRO-UHFFFAOYSA-N	C12Cl10	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	41.97019015
2,2',3,3',6,6'-Hexachlorobiphenyl|C14369	356.8371162	-1	[M-H]-	FZFUUSROAHKTTF-UHFFFAOYSA-N	C12H4Cl6	C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	116.6372772
2,2',3,3',6,6'-Hexachlorobiphenyl|C14369	378.8191162	-1	[M+Na-2H]-	FZFUUSROAHKTTF-UHFFFAOYSA-N	C12H4Cl6	C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	115.3285526
2,2',3,3',6,6'-Hexachlorobiphenyl|C14369	402.8426162	-1	[M+HCOO]-	FZFUUSROAHKTTF-UHFFFAOYSA-N	C12H4Cl6	C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	114.0245809
2-Hydroxy-3,5-dichlorobiphenyl|C14370	236.9879203	-1	[M-H]-	AFXPPGXJWHJULD-UHFFFAOYSA-N	C12H8Cl2O	C1=CC=C(C=C1)C2=CC(=CC(=C2O)Cl)Cl	Polychlorinated biphenyls	139.3955112
2-Hydroxy-3,5-dichlorobiphenyl|C14370	258.9699203	-1	[M+Na-2H]-	AFXPPGXJWHJULD-UHFFFAOYSA-N	C12H8Cl2O	C1=CC=C(C=C1)C2=CC(=CC(=C2O)Cl)Cl	Polychlorinated biphenyls	139.111191
2-Hydroxy-3,5-dichlorobiphenyl|C14370	282.9934203	-1	[M+HCOO]-	AFXPPGXJWHJULD-UHFFFAOYSA-N	C12H8Cl2O	C1=CC=C(C=C1)C2=CC(=CC(=C2O)Cl)Cl	Polychlorinated biphenyls	138.8987816
4-Hydroxy-3,5-dichlorobiphenyl|C14371	236.9879203	-1	[M-H]-	HHFXDKAXCKUSIV-UHFFFAOYSA-N	C12H8Cl2O	C1=CC=C(C=C1)C2=CC(=C(C(=C2)Cl)O)Cl	Polychlorinated biphenyls	140.4368092
4-Hydroxy-3,5-dichlorobiphenyl|C14371	258.9699203	-1	[M+Na-2H]-	HHFXDKAXCKUSIV-UHFFFAOYSA-N	C12H8Cl2O	C1=CC=C(C=C1)C2=CC(=C(C(=C2)Cl)O)Cl	Polychlorinated biphenyls	140.1548959
4-Hydroxy-3,5-dichlorobiphenyl|C14371	282.9934203	-1	[M+HCOO]-	HHFXDKAXCKUSIV-UHFFFAOYSA-N	C12H8Cl2O	C1=CC=C(C=C1)C2=CC(=C(C(=C2)Cl)O)Cl	Polychlorinated biphenyls	139.9463187
2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl|C14372	338.8710032	-1	[M-H]-	YIRXIYMPZUSPOV-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O	Polychlorinated biphenyls	132.9565504
2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl|C14372	360.8530032	-1	[M+Na-2H]-	YIRXIYMPZUSPOV-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O	Polychlorinated biphenyls	131.9623434
2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl|C14372	384.8765032	-1	[M+HCOO]-	YIRXIYMPZUSPOV-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O	Polychlorinated biphenyls	130.9970549
4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl|C14373	338.8710032	-1	[M-H]-	OYJXPELCPNFWNN-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1O)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	NA	133.9023582
4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl|C14373	360.8530032	-1	[M+Na-2H]-	OYJXPELCPNFWNN-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1O)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	NA	132.9103551
4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl|C14373	384.8765032	-1	[M+HCOO]-	OYJXPELCPNFWNN-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1O)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	NA	131.9484768
4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl|C14374	338.8710032	-1	[M-H]-	BFEKLMSBXGRXSD-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1O)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	133.9023582
4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl|C14374	360.8530032	-1	[M+Na-2H]-	BFEKLMSBXGRXSD-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1O)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	132.9103551
4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl|C14374	384.8765032	-1	[M+HCOO]-	BFEKLMSBXGRXSD-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1O)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	131.9484768
4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl|C14375	338.8710032	-1	[M-H]-	OAQUWXNGKQXRIX-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1O)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl	NA	132.9565504
4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl|C14375	360.8530032	-1	[M+Na-2H]-	OAQUWXNGKQXRIX-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1O)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl	NA	131.9623434
4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl|C14375	384.8765032	-1	[M+HCOO]-	OAQUWXNGKQXRIX-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1O)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl	NA	130.9970549
4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl|C14376	304.9099756	-1	[M-H]-	QNOGRXAVIRHWCY-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=C(C=C1O)Cl)C2=C(C=C(C=C2Cl)Cl)Cl	Polychlorinated biphenyls	138.845907
4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl|C14376	326.8919756	-1	[M+Na-2H]-	QNOGRXAVIRHWCY-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=C(C=C1O)Cl)C2=C(C=C(C=C2Cl)Cl)Cl	Polychlorinated biphenyls	138.0977266
4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl|C14376	350.9154756	-1	[M+HCOO]-	QNOGRXAVIRHWCY-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=C(C=C1O)Cl)C2=C(C=C(C=C2Cl)Cl)Cl	Polychlorinated biphenyls	137.3945169
4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl|C14377	338.8710032	-1	[M-H]-	CGAILIYIKMFHPA-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)O	NA	133.9023582
4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl|C14377	360.8530032	-1	[M+Na-2H]-	CGAILIYIKMFHPA-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)O	NA	132.9103551
4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl|C14377	384.8765032	-1	[M+HCOO]-	CGAILIYIKMFHPA-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)O	NA	131.9484768
4-Hydroxy-2',3,3',4',6'-pentachlorobiphenyl|C14378	338.8710032	-1	[M-H]-	QLPPOBFMEBKBOZ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)O	NA	133.9023582
4-Hydroxy-2',3,3',4',6'-pentachlorobiphenyl|C14378	360.8530032	-1	[M+Na-2H]-	QLPPOBFMEBKBOZ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)O	NA	132.9103551
4-Hydroxy-2',3,3',4',6'-pentachlorobiphenyl|C14378	384.8765032	-1	[M+HCOO]-	QLPPOBFMEBKBOZ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)O	NA	131.9484768
4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl|C14379	338.8710032	-1	[M-H]-	VQCLALDVRKEBBH-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)O	NA	132.9565504
4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl|C14379	360.8530032	-1	[M+Na-2H]-	VQCLALDVRKEBBH-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)O	NA	131.9623434
4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl|C14379	384.8765032	-1	[M+HCOO]-	VQCLALDVRKEBBH-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)O	NA	130.9970549
4-Hydroxy-2',3,4',6'-tetrachlorobiphenyl|C14380	304.9099756	-1	[M-H]-	WWRVCWDZLRVHCD-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)O	NA	138.845907
4-Hydroxy-2',3,4',6'-tetrachlorobiphenyl|C14380	326.8919756	-1	[M+Na-2H]-	WWRVCWDZLRVHCD-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)O	NA	138.0977266
4-Hydroxy-2',3,4',6'-tetrachlorobiphenyl|C14380	350.9154756	-1	[M+HCOO]-	WWRVCWDZLRVHCD-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)O	NA	137.3945169
4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl|C14381	338.8710032	-1	[M-H]-	WGNCTWHUJUDFCH-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	Polychlorinated biphenyls	133.9023582
4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl|C14381	360.8530032	-1	[M+Na-2H]-	WGNCTWHUJUDFCH-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	Polychlorinated biphenyls	132.9103551
4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl|C14381	384.8765032	-1	[M+HCOO]-	WGNCTWHUJUDFCH-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	Polychlorinated biphenyls	131.9484768
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl|C14382	406.7930585	-1	[M-H]-	RPXRFGDJHIVRSM-UHFFFAOYSA-N	C12H3Cl7O	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl	Polychlorinated biphenyls	114.2640528
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl|C14382	428.7750585	-1	[M+Na-2H]-	RPXRFGDJHIVRSM-UHFFFAOYSA-N	C12H3Cl7O	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl	Polychlorinated biphenyls	112.7925133
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl|C14382	452.7985585	-1	[M+HCOO]-	RPXRFGDJHIVRSM-UHFFFAOYSA-N	C12H3Cl7O	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl	Polychlorinated biphenyls	111.3246821
16-Ketoestradiol|C14383	285.1495947	-1	[M-H]-	KJDGFQJCHFJTRH-YONAWACDSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)[C@@H]2O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	175.416094
16-Ketoestradiol|C14383	307.1315947	-1	[M+Na-2H]-	KJDGFQJCHFJTRH-YONAWACDSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)[C@@H]2O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	175.1670031
16-Ketoestradiol|C14383	331.1550947	-1	[M+HCOO]-	KJDGFQJCHFJTRH-YONAWACDSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)[C@@H]2O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	175.0262397
Benzo[b]fluorene|C14384	215.0866005	-1	[M-H]-	HAPOJKSPCGLOOD-UHFFFAOYSA-N	C17H12	C1C2=CC=CC=C2C3=CC4=CC=CC=C4C=C31	Fluorenes	154.1027419
Benzo[b]fluorene|C14384	237.0686005	-1	[M+Na-2H]-	HAPOJKSPCGLOOD-UHFFFAOYSA-N	C17H12	C1C2=CC=CC=C2C3=CC4=CC=CC=C4C=C31	Fluorenes	152.9146044
Benzo[b]fluorene|C14384	261.0921005	-1	[M+HCOO]-	HAPOJKSPCGLOOD-UHFFFAOYSA-N	C17H12	C1C2=CC=CC=C2C3=CC4=CC=CC=C4C=C31	Fluorenes	151.7240401
2-Ethylphenol|C14385	121.065865	-1	[M-H]-	IXQGCWUGDFDQMF-UHFFFAOYSA-N	C8H10O	CCC1=CC=CC=C1O	1-hydroxy-4-unsubstituted benzenoids	124.0312164
2-Ethylphenol|C14385	143.047865	-1	[M+Na-2H]-	IXQGCWUGDFDQMF-UHFFFAOYSA-N	C8H10O	CCC1=CC=CC=C1O	1-hydroxy-4-unsubstituted benzenoids	126.0835054
2-Ethylphenol|C14385	167.071365	-1	[M+HCOO]-	IXQGCWUGDFDQMF-UHFFFAOYSA-N	C8H10O	CCC1=CC=CC=C1O	1-hydroxy-4-unsubstituted benzenoids	128.3873953
3-Ethylphenol|C14386	121.065865	-1	[M-H]-	HMNKTRSOROOSPP-UHFFFAOYSA-N	C8H10O	CCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	124.0125315
3-Ethylphenol|C14386	143.047865	-1	[M+Na-2H]-	HMNKTRSOROOSPP-UHFFFAOYSA-N	C8H10O	CCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	126.0654877
3-Ethylphenol|C14386	167.071365	-1	[M+HCOO]-	HMNKTRSOROOSPP-UHFFFAOYSA-N	C8H10O	CCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	128.3701044
Phenothrin|C14387	349.1808949	-1	[M-H]-	SBNFWQZLDJGRLK-UHFFFAOYSA-N	C23H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C	Pyrethroids	191.2281526
Phenothrin|C14387	371.1628949	-1	[M+Na-2H]-	SBNFWQZLDJGRLK-UHFFFAOYSA-N	C23H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C	Pyrethroids	190.6438257
Phenothrin|C14387	395.1863949	-1	[M+HCOO]-	SBNFWQZLDJGRLK-UHFFFAOYSA-N	C23H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C	Pyrethroids	190.149518
Permethrin|C14388	389.07165	-1	[M-H]-	RLLPVAHGXHCWKJ-UHFFFAOYSA-N	C21H20Cl2O3	CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	Pyrethroids	184.5707329
Permethrin|C14388	411.05365	-1	[M+Na-2H]-	RLLPVAHGXHCWKJ-UHFFFAOYSA-N	C21H20Cl2O3	CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	Pyrethroids	183.9660815
Permethrin|C14388	435.07715	-1	[M+HCOO]-	RLLPVAHGXHCWKJ-UHFFFAOYSA-N	C21H20Cl2O3	CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	Pyrethroids	183.4475654
1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane|C14389	328.9908128	-1	[M-H]-	BUZUQNXGKRJIJT-UHFFFAOYSA-N	C15H13Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl	Diphenylmethanes	163.8309808
1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane|C14389	350.9728128	-1	[M+Na-2H]-	BUZUQNXGKRJIJT-UHFFFAOYSA-N	C15H13Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl	Diphenylmethanes	163.4547049
1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane|C14389	374.9963128	-1	[M+HCOO]-	BUZUQNXGKRJIJT-UHFFFAOYSA-N	C15H13Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl	Diphenylmethanes	163.1727741
Heptanal|C14390	113.0971652	-1	[M-H]-	FXHGMKSSBGDXIY-UHFFFAOYSA-N	C7H14O	CCCCCCC=O	Medium-chain aldehydes	132.3157928
Heptanal|C14390	135.0791652	-1	[M+Na-2H]-	FXHGMKSSBGDXIY-UHFFFAOYSA-N	C7H14O	CCCCCCC=O	Medium-chain aldehydes	135.5070111
Heptanal|C14390	159.1026652	-1	[M+HCOO]-	FXHGMKSSBGDXIY-UHFFFAOYSA-N	C7H14O	CCCCCCC=O	Medium-chain aldehydes	139.0565869
Diethylstilbestrol dimethyl ether|C14391	295.1703302	-1	[M-H]-	VQOAQMIKPYNCMV-FMQUCBEESA-N	C20H24O2	CC/C(=C(/CC)\C1=CC=C(C=C1)OC)/C2=CC=C(C=C2)OC	Stilbenes	180.0797522
Diethylstilbestrol dimethyl ether|C14391	317.1523302	-1	[M+Na-2H]-	VQOAQMIKPYNCMV-FMQUCBEESA-N	C20H24O2	CC/C(=C(/CC)\C1=CC=C(C=C1)OC)/C2=CC=C(C=C2)OC	Stilbenes	180.084016
Diethylstilbestrol dimethyl ether|C14391	341.1758302	-1	[M+HCOO]-	VQOAQMIKPYNCMV-FMQUCBEESA-N	C20H24O2	CC/C(=C(/CC)\C1=CC=C(C=C1)OC)/C2=CC=C(C=C2)OC	Stilbenes	180.2280856
Equilin|C14392	267.13903	-1	[M-H]-	WKRLQDKEXYKHJB-HFTRVMKXSA-N	C18H20O2	C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O	Oxosteroids	172.8135486
Equilin|C14392	289.12103	-1	[M+Na-2H]-	WKRLQDKEXYKHJB-HFTRVMKXSA-N	C18H20O2	C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O	Oxosteroids	172.3664588
Equilin|C14392	313.14453	-1	[M+HCOO]-	WKRLQDKEXYKHJB-HFTRVMKXSA-N	C18H20O2	C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O	Oxosteroids	172.0050282
Benzylparaben|C14393	227.0713443	-1	[M-H]-	MOZDKDIOPSPTBH-UHFFFAOYSA-N	C14H12O3	C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O	p-Hydroxybenzoic acid alkyl esters	154.6578993
Benzylparaben|C14393	249.0533443	-1	[M+Na-2H]-	MOZDKDIOPSPTBH-UHFFFAOYSA-N	C14H12O3	C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O	p-Hydroxybenzoic acid alkyl esters	154.3610112
Benzylparaben|C14393	273.0768443	-1	[M+HCOO]-	MOZDKDIOPSPTBH-UHFFFAOYSA-N	C14H12O3	C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O	p-Hydroxybenzoic acid alkyl esters	154.1365945
4-Nitrotoluene|C14394	136.0403785	-1	[M-H]-	ZPTVNYMJQHSSEA-UHFFFAOYSA-N	C7H7NO2	CC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	121.6962205
4-Nitrotoluene|C14394	158.0223785	-1	[M+Na-2H]-	ZPTVNYMJQHSSEA-UHFFFAOYSA-N	C7H7NO2	CC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	123.1699076
4-Nitrotoluene|C14394	182.0458785	-1	[M+HCOO]-	ZPTVNYMJQHSSEA-UHFFFAOYSA-N	C7H7NO2	CC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	124.8416921
alpha-Methylstyrene|C14395	117.0709504	-1	[M-H]-	XYLMUPLGERFSHI-UHFFFAOYSA-N	C9H10	CC(=C)C1=CC=CC=C1	Phenylpropenes	119.7846499
alpha-Methylstyrene|C14395	139.0529504	-1	[M+Na-2H]-	XYLMUPLGERFSHI-UHFFFAOYSA-N	C9H10	CC(=C)C1=CC=CC=C1	Phenylpropenes	121.7412772
alpha-Methylstyrene|C14395	163.0764504	-1	[M+HCOO]-	XYLMUPLGERFSHI-UHFFFAOYSA-N	C9H10	CC(=C)C1=CC=CC=C1	Phenylpropenes	123.9404084
Cumene|C14396	119.0866005	-1	[M-H]-	RWGFKTVRMDUZSP-UHFFFAOYSA-N	C9H12	CC(C)C1=CC=CC=C1	Cumenes	124.6859769
Cumene|C14396	141.0686005	-1	[M+Na-2H]-	RWGFKTVRMDUZSP-UHFFFAOYSA-N	C9H12	CC(C)C1=CC=CC=C1	Cumenes	126.7724711
Cumene|C14396	165.0921005	-1	[M+HCOO]-	RWGFKTVRMDUZSP-UHFFFAOYSA-N	C9H12	CC(C)C1=CC=CC=C1	Cumenes	129.1157435
Dinitrochlorobenzene|C14397	200.9708343	-1	[M-H]-	VYZAHLCBVHPDDF-UHFFFAOYSA-N	C6H3ClN2O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl	Nitrobenzenes	126.7741815
Dinitrochlorobenzene|C14397	222.9528343	-1	[M+Na-2H]-	VYZAHLCBVHPDDF-UHFFFAOYSA-N	C6H3ClN2O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl	Nitrobenzenes	127.1515927
Dinitrochlorobenzene|C14397	246.9763343	-1	[M+HCOO]-	VYZAHLCBVHPDDF-UHFFFAOYSA-N	C6H3ClN2O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl	Nitrobenzenes	127.6345585
Ethylenethiourea|C14398	101.0178692	-1	[M-H]-	PDQAZBWRQCGBEV-UHFFFAOYSA-N	C3H6N2S	C1CNC(=S)N1	Imidazolidines	122.4730185
Ethylenethiourea|C14398	122.9998692	-1	[M+Na-2H]-	PDQAZBWRQCGBEV-UHFFFAOYSA-N	C3H6N2S	C1CNC(=S)N1	Imidazolidines	126.3742003
Ethylenethiourea|C14398	147.0233692	-1	[M+HCOO]-	PDQAZBWRQCGBEV-UHFFFAOYSA-N	C3H6N2S	C1CNC(=S)N1	Imidazolidines	130.6712118
1,3-Dichloro-2-propanol|C14399	126.9722702	-1	[M-H]-	DEWLEGDTCGBNGU-UHFFFAOYSA-N	C3H6Cl2O	C(C(CCl)O)Cl	Chlorohydrins	137.6303106
1,3-Dichloro-2-propanol|C14399	148.9542702	-1	[M+Na-2H]-	DEWLEGDTCGBNGU-UHFFFAOYSA-N	C3H6Cl2O	C(C(CCl)O)Cl	Chlorohydrins	142.3085941
1,3-Dichloro-2-propanol|C14399	172.9777702	-1	[M+HCOO]-	DEWLEGDTCGBNGU-UHFFFAOYSA-N	C3H6Cl2O	C(C(CCl)O)Cl	Chlorohydrins	147.4536464
1,2,3-Trichloropropane|C14400	144.9383832	-1	[M-H]-	CFXQEHVMCRXUSD-UHFFFAOYSA-N	C3H5Cl3	C(C(CCl)Cl)Cl	Organochlorides	137.6216968
1,2,3-Trichloropropane|C14400	166.9203832	-1	[M+Na-2H]-	CFXQEHVMCRXUSD-UHFFFAOYSA-N	C3H5Cl3	C(C(CCl)Cl)Cl	Organochlorides	142.2579046
1,2,3-Trichloropropane|C14400	190.9438832	-1	[M+HCOO]-	CFXQEHVMCRXUSD-UHFFFAOYSA-N	C3H5Cl3	C(C(CCl)Cl)Cl	Organochlorides	147.3573923
2,4-Diaminotoluene|C14401	121.0770984	-1	[M-H]-	VOZKAJLKRJDJLL-UHFFFAOYSA-N	C7H10N2	CC1=C(C=C(C=C1)N)N	Diaminotoluenes	124.7372102
2,4-Diaminotoluene|C14401	143.0590984	-1	[M+Na-2H]-	VOZKAJLKRJDJLL-UHFFFAOYSA-N	C7H10N2	CC1=C(C=C(C=C1)N)N	Diaminotoluenes	126.9023605
2,4-Diaminotoluene|C14401	167.0825984	-1	[M+HCOO]-	VOZKAJLKRJDJLL-UHFFFAOYSA-N	C7H10N2	CC1=C(C=C(C=C1)N)N	Diaminotoluenes	129.3271578
1,2-Diaminobenzene|C14402	107.0614483	-1	[M-H]-	GEYOCULIXLDCMW-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C(=C1)N)N	Aniline and substituted anilines	120.0913446
1,2-Diaminobenzene|C14402	129.0434483	-1	[M+Na-2H]-	GEYOCULIXLDCMW-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C(=C1)N)N	Aniline and substituted anilines	122.6963976
1,2-Diaminobenzene|C14402	153.0669483	-1	[M+HCOO]-	GEYOCULIXLDCMW-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C(=C1)N)N	Aniline and substituted anilines	125.5918732
ortho-Toluidine|C14403	106.0661994	-1	[M-H]-	RNVCVTLRINQCPJ-UHFFFAOYSA-N	C7H9N	CC1=CC=CC=C1N	Aminotoluenes	119.6048651
ortho-Toluidine|C14403	128.0481994	-1	[M+Na-2H]-	RNVCVTLRINQCPJ-UHFFFAOYSA-N	C7H9N	CC1=CC=CC=C1N	Aminotoluenes	122.1613634
ortho-Toluidine|C14403	152.0716994	-1	[M+HCOO]-	RNVCVTLRINQCPJ-UHFFFAOYSA-N	C7H9N	CC1=CC=CC=C1N	Aminotoluenes	125.0073186
2,4-DB|C14404	246.9933996	-1	[M-H]-	YIVXMZJTEQBPQO-UHFFFAOYSA-N	C10H10Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O	Dichlorobenzenes	149.4936879
2,4-DB|C14404	268.9753996	-1	[M+Na-2H]-	YIVXMZJTEQBPQO-UHFFFAOYSA-N	C10H10Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O	Dichlorobenzenes	150.0553163
2,4-DB|C14404	292.9988996	-1	[M+HCOO]-	YIVXMZJTEQBPQO-UHFFFAOYSA-N	C10H10Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O	Dichlorobenzenes	150.7608258
N-Phenyl-1-naphthylamine|C14405	218.0974995	-1	[M-H]-	XQVWYOYUZDUNRW-UHFFFAOYSA-N	C16H13N	C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32	Naphthalenes	153.9008044
N-Phenyl-1-naphthylamine|C14405	240.0794995	-1	[M+Na-2H]-	XQVWYOYUZDUNRW-UHFFFAOYSA-N	C16H13N	C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32	Naphthalenes	152.9879513
N-Phenyl-1-naphthylamine|C14405	264.1029995	-1	[M+HCOO]-	XQVWYOYUZDUNRW-UHFFFAOYSA-N	C16H13N	C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32	Naphthalenes	152.0916158
3-Nitrofluoranthene|C14406	246.0560286	-1	[M-H]-	PIHGQKMEAMSUNA-UHFFFAOYSA-N	C16H9NO2	C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]	Nitronaphthalenes	156.0671175
3-Nitrofluoranthene|C14406	268.0380286	-1	[M+Na-2H]-	PIHGQKMEAMSUNA-UHFFFAOYSA-N	C16H9NO2	C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]	Nitronaphthalenes	154.5535223
3-Nitrofluoranthene|C14406	292.0615286	-1	[M+HCOO]-	PIHGQKMEAMSUNA-UHFFFAOYSA-N	C16H9NO2	C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]	Nitronaphthalenes	153.007769
2-Chloronitrobenzene|C14407	155.9857561	-1	[M-H]-	BFCFYVKQTRLZHA-UHFFFAOYSA-N	C6H4ClNO2	C1=CC=C(C(=C1)[N+](=O)[O-])Cl	Nitrobenzenes	119.8130094
2-Chloronitrobenzene|C14407	177.9677561	-1	[M+Na-2H]-	BFCFYVKQTRLZHA-UHFFFAOYSA-N	C6H4ClNO2	C1=CC=C(C(=C1)[N+](=O)[O-])Cl	Nitrobenzenes	121.273505
2-Chloronitrobenzene|C14407	201.9912561	-1	[M+HCOO]-	BFCFYVKQTRLZHA-UHFFFAOYSA-N	C6H4ClNO2	C1=CC=C(C(=C1)[N+](=O)[O-])Cl	Nitrobenzenes	122.9268538
1,2,3-Trichlorobenzene|C14408	178.9227332	-1	[M-H]-	RELMFMZEBKVZJC-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C(=C1)Cl)Cl)Cl	Chlorobenzenes	117.0505657
1,2,3-Trichlorobenzene|C14408	200.9047332	-1	[M+Na-2H]-	RELMFMZEBKVZJC-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C(=C1)Cl)Cl)Cl	Chlorobenzenes	118.9399054
1,2,3-Trichlorobenzene|C14408	224.9282332	-1	[M+HCOO]-	RELMFMZEBKVZJC-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C(=C1)Cl)Cl)Cl	Chlorobenzenes	121.0602173
2-Hydroxydibenzofuran|C14409	183.0451296	-1	[M-H]-	HGIDRHWWNZRUEP-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)O	Dibenzofurans	139.1587782
2-Hydroxydibenzofuran|C14409	205.0271296	-1	[M+Na-2H]-	HGIDRHWWNZRUEP-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)O	Dibenzofurans	138.7830457
2-Hydroxydibenzofuran|C14409	229.0506296	-1	[M+HCOO]-	HGIDRHWWNZRUEP-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)O	Dibenzofurans	138.4621139
Phenbenzamine hydrochloride|C14410	289.1476766	-1	[M-H]-	AJCNOWKYMZKMFV-UHFFFAOYSA-N	C17H23ClN2	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=C2.Cl	Phenylbenzamines	171.934825
Phenbenzamine hydrochloride|C14410	311.1296766	-1	[M+Na-2H]-	AJCNOWKYMZKMFV-UHFFFAOYSA-N	C17H23ClN2	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=C2.Cl	Phenylbenzamines	172.1964948
Phenbenzamine hydrochloride|C14410	335.1531766	-1	[M+HCOO]-	AJCNOWKYMZKMFV-UHFFFAOYSA-N	C17H23ClN2	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=C2.Cl	Phenylbenzamines	172.5990477
Dicyclopentadiene|C14411	131.0866005	-1	[M-H]-	HECLRDQVFMWTQS-UHFFFAOYSA-N	C10H12	C1C=CC2C1C3CC2C=C3	Polycyclic hydrocarbons	130.2209612
Dicyclopentadiene|C14411	153.0686005	-1	[M+Na-2H]-	HECLRDQVFMWTQS-UHFFFAOYSA-N	C10H12	C1C=CC2C1C3CC2C=C3	Polycyclic hydrocarbons	131.1123517
Dicyclopentadiene|C14411	177.0921005	-1	[M+HCOO]-	HECLRDQVFMWTQS-UHFFFAOYSA-N	C10H12	C1C=CC2C1C3CC2C=C3	Polycyclic hydrocarbons	132.1537699
4-Toluenesulfonamide|C14412	170.0280996	-1	[M-H]-	LMYRWZFENFIFIT-UHFFFAOYSA-N	C7H9NO2S	CC1=CC=C(C=C1)S(=O)(=O)N	P-toluenesulfonamides	131.9057388
4-Toluenesulfonamide|C14412	192.0100996	-1	[M+Na-2H]-	LMYRWZFENFIFIT-UHFFFAOYSA-N	C7H9NO2S	CC1=CC=C(C=C1)S(=O)(=O)N	P-toluenesulfonamides	133.3256914
4-Toluenesulfonamide|C14412	216.0335996	-1	[M+HCOO]-	LMYRWZFENFIFIT-UHFFFAOYSA-N	C7H9NO2S	CC1=CC=C(C=C1)S(=O)(=O)N	P-toluenesulfonamides	134.9465593
Triphenyltin chloride|C14413	384.981123	-1	[M-H]-	NJVOZLGKTAPUTQ-UHFFFAOYSA-M	C18H15ClSn	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)Cl	Benzene and substituted derivatives	130.1735813
Triphenyltin chloride|C14413	406.963123	-1	[M+Na-2H]-	NJVOZLGKTAPUTQ-UHFFFAOYSA-M	C18H15ClSn	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)Cl	Benzene and substituted derivatives	128.800923
Triphenyltin chloride|C14413	430.986623	-1	[M+HCOO]-	NJVOZLGKTAPUTQ-UHFFFAOYSA-M	C18H15ClSn	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)Cl	Benzene and substituted derivatives	127.4347407
2-Nitrofuran|C14414	112.003993	-1	[M-H]-	FUBFWTUFPGFHOJ-UHFFFAOYSA-N	C4H3NO3	C1=COC(=C1)[N+](=O)[O-]	Nitrofurans	114.400858
2-Nitrofuran|C14414	133.985993	-1	[M+Na-2H]-	FUBFWTUFPGFHOJ-UHFFFAOYSA-N	C4H3NO3	C1=COC(=C1)[N+](=O)[O-]	Nitrofurans	116.8077093
2-Nitrofuran|C14414	158.009493	-1	[M+HCOO]-	FUBFWTUFPGFHOJ-UHFFFAOYSA-N	C4H3NO3	C1=COC(=C1)[N+](=O)[O-]	Nitrofurans	119.482243
Thiourea|C14415	75.00221916	-1	[M-H]-	UMGDCJDMYOKAJW-UHFFFAOYSA-N	CH4N2S	C(=S)(N)N	Thioureas	145.7231616
Thiourea|C14415	96.98421916	-1	[M+Na-2H]-	UMGDCJDMYOKAJW-UHFFFAOYSA-N	CH4N2S	C(=S)(N)N	Thioureas	152.6647654
Thiourea|C14415	121.0077192	-1	[M+HCOO]-	UMGDCJDMYOKAJW-UHFFFAOYSA-N	CH4N2S	C(=S)(N)N	Thioureas	160.2586239
Trp-P-2|C14416	196.0879974	-1	[M-H]-	LKKMLIBUAXYLOY-UHFFFAOYSA-N	C12H11N3	CC1=C2C3=CC=CC=C3NC2=CC(=N1)N	Gamma carbolines	146.5087785
Trp-P-2|C14416	218.0699974	-1	[M+Na-2H]-	LKKMLIBUAXYLOY-UHFFFAOYSA-N	C12H11N3	CC1=C2C3=CC=CC=C3NC2=CC(=N1)N	Gamma carbolines	146.2099977
Trp-P-2|C14416	242.0934974	-1	[M+HCOO]-	LKKMLIBUAXYLOY-UHFFFAOYSA-N	C12H11N3	CC1=C2C3=CC=CC=C3NC2=CC(=N1)N	Gamma carbolines	145.9796309
2-Anthramine|C14417	192.0818494	-1	[M-H]-	YCSBALJAGZKWFF-UHFFFAOYSA-N	C14H11N	C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N	Anthracenes	146.874706
2-Anthramine|C14417	214.0638494	-1	[M+Na-2H]-	YCSBALJAGZKWFF-UHFFFAOYSA-N	C14H11N	C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N	Anthracenes	146.4670227
2-Anthramine|C14417	238.0873494	-1	[M+HCOO]-	YCSBALJAGZKWFF-UHFFFAOYSA-N	C14H11N	C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N	Anthracenes	146.1182402
3-Nitrophenol|C14418	138.0196431	-1	[M-H]-	RTZZCYNQPHTPPL-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC(=C1)O)[N+](=O)[O-]	Nitrophenols	120.56998
3-Nitrophenol|C14418	160.0016431	-1	[M+Na-2H]-	RTZZCYNQPHTPPL-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC(=C1)O)[N+](=O)[O-]	Nitrophenols	122.0958478
3-Nitrophenol|C14418	184.0251431	-1	[M+HCOO]-	RTZZCYNQPHTPPL-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC(=C1)O)[N+](=O)[O-]	Nitrophenols	123.8190827
2,4-Dichloroaniline|C14419	159.9726046	-1	[M-H]-	KQCMTOWTPBNWDB-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1Cl)Cl)N	Dichlorobenzenes	124.5987113
2,4-Dichloroaniline|C14419	181.9546046	-1	[M+Na-2H]-	KQCMTOWTPBNWDB-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1Cl)Cl)N	Dichlorobenzenes	126.6810185
2,4-Dichloroaniline|C14419	205.9781046	-1	[M+HCOO]-	KQCMTOWTPBNWDB-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1Cl)Cl)N	Dichlorobenzenes	129.0125457
Fenthion|C14420	277.0127231	-1	[M-H]-	PNVJTZOFSHSLTO-UHFFFAOYSA-N	C10H15O3PS2	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	Phenyl thiophosphates	157.4325485
Fenthion|C14420	298.9947231	-1	[M+Na-2H]-	PNVJTZOFSHSLTO-UHFFFAOYSA-N	C10H15O3PS2	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	Phenyl thiophosphates	157.8572038
Fenthion|C14420	323.0182231	-1	[M+HCOO]-	PNVJTZOFSHSLTO-UHFFFAOYSA-N	C10H15O3PS2	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	Phenyl thiophosphates	158.4266696
1-Nitropyrene|C14421	246.0560286	-1	[M-H]-	ALRLPDGCPYIVHP-UHFFFAOYSA-N	C16H9NO2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]	Pyrenes	155.9542583
1-Nitropyrene|C14421	268.0380286	-1	[M+Na-2H]-	ALRLPDGCPYIVHP-UHFFFAOYSA-N	C16H9NO2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]	Pyrenes	154.4565361
1-Nitropyrene|C14421	292.0615286	-1	[M+HCOO]-	ALRLPDGCPYIVHP-UHFFFAOYSA-N	C16H9NO2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]	Pyrenes	152.9306072
N-Nitrosodiethylamine|C14422	101.072013	-1	[M-H]-	WBNQDOYYEUMPFS-UHFFFAOYSA-N	C4H10N2O	CCN(CC)N=O	Organic N-nitroso compounds	126.1746413
N-Nitrosodiethylamine|C14422	123.054013	-1	[M+Na-2H]-	WBNQDOYYEUMPFS-UHFFFAOYSA-N	C4H10N2O	CCN(CC)N=O	Organic N-nitroso compounds	130.2223989
N-Nitrosodiethylamine|C14422	147.077513	-1	[M+HCOO]-	WBNQDOYYEUMPFS-UHFFFAOYSA-N	C4H10N2O	CCN(CC)N=O	Organic N-nitroso compounds	134.6848789
1,8-Dinitropyrene|C14423	291.0411068	-1	[M-H]-	BLYXNIHKOMELAP-UHFFFAOYSA-N	C16H8N2O4	C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]	Pyrenes	160.8945681
1,8-Dinitropyrene|C14423	313.0231068	-1	[M+Na-2H]-	BLYXNIHKOMELAP-UHFFFAOYSA-N	C16H8N2O4	C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]	Pyrenes	159.0779937
1,8-Dinitropyrene|C14423	337.0466068	-1	[M+HCOO]-	BLYXNIHKOMELAP-UHFFFAOYSA-N	C16H8N2O4	C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]	Pyrenes	157.2152986
1,6-Dinitropyrene|C14424	291.0411068	-1	[M-H]-	GUXACCKTQWVTLG-UHFFFAOYSA-N	C16H8N2O4	C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)[N+](=O)[O-])[N+](=O)[O-]	Pyrenes	160.8945681
1,6-Dinitropyrene|C14424	313.0231068	-1	[M+Na-2H]-	GUXACCKTQWVTLG-UHFFFAOYSA-N	C16H8N2O4	C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)[N+](=O)[O-])[N+](=O)[O-]	Pyrenes	159.0779937
1,6-Dinitropyrene|C14424	337.0466068	-1	[M+HCOO]-	GUXACCKTQWVTLG-UHFFFAOYSA-N	C16H8N2O4	C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)[N+](=O)[O-])[N+](=O)[O-]	Pyrenes	157.2152986
Fenobucarb|C14425	206.1186289	-1	[M-H]-	DIRFUJHNVNOBMY-UHFFFAOYSA-N	C12H17NO2	CCC(C)C1=CC=CC=C1OC(=O)NC	Phenyl methylcarbamates	150.8208651
Fenobucarb|C14425	228.1006289	-1	[M+Na-2H]-	DIRFUJHNVNOBMY-UHFFFAOYSA-N	C12H17NO2	CCC(C)C1=CC=CC=C1OC(=O)NC	Phenyl methylcarbamates	151.542679
Fenobucarb|C14425	252.1241289	-1	[M+HCOO]-	DIRFUJHNVNOBMY-UHFFFAOYSA-N	C12H17NO2	CCC(C)C1=CC=CC=C1OC(=O)NC	Phenyl methylcarbamates	152.4298808
Acephate|C14426	182.0046009	-1	[M-H]-	YASYVMFAVPKPKE-UHFFFAOYSA-N	C4H10NO3PS	CC(=O)NP(=O)(OC)SC	Organothiophosphorus compounds	136.9621747
Acephate|C14426	203.9866009	-1	[M+Na-2H]-	YASYVMFAVPKPKE-UHFFFAOYSA-N	C4H10NO3PS	CC(=O)NP(=O)(OC)SC	Organothiophosphorus compounds	139.467033
Acephate|C14426	228.0101009	-1	[M+HCOO]-	YASYVMFAVPKPKE-UHFFFAOYSA-N	C4H10NO3PS	CC(=O)NP(=O)(OC)SC	Organothiophosphorus compounds	142.2621923
Diflubenzuron|C14427	309.0247617	-1	[M-H]-	QQQYTWIFVNKMRW-UHFFFAOYSA-N	C14H9ClF2N2O2	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F	N-benzoyl-N'-phenylureas	163.276322
Diflubenzuron|C14427	331.0067617	-1	[M+Na-2H]-	QQQYTWIFVNKMRW-UHFFFAOYSA-N	C14H9ClF2N2O2	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F	N-benzoyl-N'-phenylureas	162.5391708
Diflubenzuron|C14427	355.0302617	-1	[M+HCOO]-	QQQYTWIFVNKMRW-UHFFFAOYSA-N	C14H9ClF2N2O2	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F	N-benzoyl-N'-phenylureas	161.8495348
Thiobencarb|C14428	256.0568129	-1	[M-H]-	QHTQREMOGMZHJV-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl	Chlorobenzenes	156.7120044
Thiobencarb|C14428	278.0388129	-1	[M+Na-2H]-	QHTQREMOGMZHJV-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl	Chlorobenzenes	157.1720399
Thiobencarb|C14428	302.0623129	-1	[M+HCOO]-	QHTQREMOGMZHJV-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl	Chlorobenzenes	157.7780898
Phenthoate|C14429	319.0232878	-1	[M-H]-	XAMUDJHXFNRLCY-UHFFFAOYSA-N	C12H17O4PS2	CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC	Benzene and substituted derivatives	166.9006879
Phenthoate|C14429	341.0052878	-1	[M+Na-2H]-	XAMUDJHXFNRLCY-UHFFFAOYSA-N	C12H17O4PS2	CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC	Benzene and substituted derivatives	167.0808256
Phenthoate|C14429	365.0287878	-1	[M+HCOO]-	XAMUDJHXFNRLCY-UHFFFAOYSA-N	C12H17O4PS2	CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC	Benzene and substituted derivatives	167.3953185
Dichlorvos|C14430	218.9386008	-1	[M-H]-	OEBRKCOSUFCWJD-UHFFFAOYSA-N	C4H7Cl2O4P	COP(=O)(OC)OC=C(Cl)Cl	Dialkyl phosphates	139.5681813
Dichlorvos|C14430	240.9206008	-1	[M+Na-2H]-	OEBRKCOSUFCWJD-UHFFFAOYSA-N	C4H7Cl2O4P	COP(=O)(OC)OC=C(Cl)Cl	Dialkyl phosphates	141.7482699
Dichlorvos|C14430	264.9441008	-1	[M+HCOO]-	OEBRKCOSUFCWJD-UHFFFAOYSA-N	C4H7Cl2O4P	COP(=O)(OC)OC=C(Cl)Cl	Dialkyl phosphates	144.1925239
Methidathion|C14431	300.9545566	-1	[M-H]-	MEBQXILRKZHVCX-UHFFFAOYSA-N	C6H11N2O4PS3	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	1,3,4-thiadiazol-3-yl-organothiophosphates	148.6934193
Methidathion|C14431	322.9365566	-1	[M+Na-2H]-	MEBQXILRKZHVCX-UHFFFAOYSA-N	C6H11N2O4PS3	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	1,3,4-thiadiazol-3-yl-organothiophosphates	149.2741115
Methidathion|C14431	346.9600566	-1	[M+HCOO]-	MEBQXILRKZHVCX-UHFFFAOYSA-N	C6H11N2O4PS3	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	1,3,4-thiadiazol-3-yl-organothiophosphates	150.0018627
Thiophanate-methyl|C14432	341.038347	-1	[M-H]-	QGHREAKMXXNCOA-UHFFFAOYSA-N	C12H14N4O4S2	COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC	Benzene and substituted derivatives	173.8596882
Thiophanate-methyl|C14432	363.020347	-1	[M+Na-2H]-	QGHREAKMXXNCOA-UHFFFAOYSA-N	C12H14N4O4S2	COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC	Benzene and substituted derivatives	173.9457171
Thiophanate-methyl|C14432	387.043847	-1	[M+HCOO]-	QGHREAKMXXNCOA-UHFFFAOYSA-N	C12H14N4O4S2	COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC	Benzene and substituted derivatives	174.159755
Bendiocarb|C14433	222.077158	-1	[M-H]-	XEGGRYVFLWGFHI-UHFFFAOYSA-N	C11H13NO4	CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C	Benzodioxoles	151.4597804
Bendiocarb|C14433	244.059158	-1	[M+Na-2H]-	XEGGRYVFLWGFHI-UHFFFAOYSA-N	C11H13NO4	CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C	Benzodioxoles	151.62181
Bendiocarb|C14433	268.082658	-1	[M+HCOO]-	XEGGRYVFLWGFHI-UHFFFAOYSA-N	C11H13NO4	CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C	Benzodioxoles	151.8915177
EPN|C14434	322.0308157	-1	[M-H]-	AIGRXSNSLVJMEA-UHFFFAOYSA-N	C14H14NO4PS	CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]	Phenyl phenylphosphonothioates	160.8908109
EPN|C14434	344.0128157	-1	[M+Na-2H]-	AIGRXSNSLVJMEA-UHFFFAOYSA-N	C14H14NO4PS	CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]	Phenyl phenylphosphonothioates	160.0181428
EPN|C14434	368.0363157	-1	[M+HCOO]-	AIGRXSNSLVJMEA-UHFFFAOYSA-N	C14H14NO4PS	CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]	Phenyl phenylphosphonothioates	159.1851655
Benzo[e]pyrene|C14435	251.0866005	-1	[M-H]-	TXVHTIQJNYSSKO-UHFFFAOYSA-N	C20H12	C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4	Benzopyrenes	163.4271633
Benzo[e]pyrene|C14435	273.0686005	-1	[M+Na-2H]-	TXVHTIQJNYSSKO-UHFFFAOYSA-N	C20H12	C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4	Benzopyrenes	161.673611
Benzo[e]pyrene|C14435	297.0921005	-1	[M+HCOO]-	TXVHTIQJNYSSKO-UHFFFAOYSA-N	C20H12	C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4	Benzopyrenes	159.8728584
Edifenphos|C14436	309.0178085	-1	[M-H]-	AWZOLILCOUMRDG-UHFFFAOYSA-N	C14H15O2PS2	CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2	Benzene and substituted derivatives	157.8152838
Edifenphos|C14436	330.9998085	-1	[M+Na-2H]-	AWZOLILCOUMRDG-UHFFFAOYSA-N	C14H15O2PS2	CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2	Benzene and substituted derivatives	157.2127492
Edifenphos|C14436	355.0233085	-1	[M+HCOO]-	AWZOLILCOUMRDG-UHFFFAOYSA-N	C14H15O2PS2	CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2	Benzene and substituted derivatives	156.6691281
2-Mercaptobenzothiazole|C14437	165.9790412	-1	[M-H]-	YXIWHUQXZSMYRE-UHFFFAOYSA-N	C7H5NS2	C1=CC=C2C(=C1)NC(=S)S2	Benzothiazoles	125.3336845
2-Mercaptobenzothiazole|C14437	187.9610412	-1	[M+Na-2H]-	YXIWHUQXZSMYRE-UHFFFAOYSA-N	C7H5NS2	C1=CC=C2C(=C1)NC(=S)S2	Benzothiazoles	126.4159082
2-Mercaptobenzothiazole|C14437	211.9845412	-1	[M+HCOO]-	YXIWHUQXZSMYRE-UHFFFAOYSA-N	C7H5NS2	C1=CC=C2C(=C1)NC(=S)S2	Benzothiazoles	127.6618617
Captan|C14438	297.9268326	-1	[M-H]-	LDVVMCZRFWMZSG-UHFFFAOYSA-N	C9H8Cl3NO2S	C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl	Isoindolones	151.83175
Captan|C14438	319.9088326	-1	[M+Na-2H]-	LDVVMCZRFWMZSG-UHFFFAOYSA-N	C9H8Cl3NO2S	C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl	Isoindolones	151.93474
Captan|C14438	343.9323326	-1	[M+HCOO]-	LDVVMCZRFWMZSG-UHFFFAOYSA-N	C9H8Cl3NO2S	C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl	Isoindolones	152.1473919
Tributyl phosphate|C14439	265.1573962	-1	[M-H]-	STCOOQWBFONSKY-UHFFFAOYSA-N	C12H27O4P	CCCCOP(=O)(OCCCC)OCCCC	Trialkyl phosphates	162.2303064
Tributyl phosphate|C14439	287.1393962	-1	[M+Na-2H]-	STCOOQWBFONSKY-UHFFFAOYSA-N	C12H27O4P	CCCCOP(=O)(OCCCC)OCCCC	Trialkyl phosphates	163.5173448
Tributyl phosphate|C14439	311.1628962	-1	[M+HCOO]-	STCOOQWBFONSKY-UHFFFAOYSA-N	C12H27O4P	CCCCOP(=O)(OCCCC)OCCCC	Trialkyl phosphates	165.0324213
1,4-Dioxane|C14440	87.04512956	-1	[M-H]-	RYHBNJHYFVUHQT-UHFFFAOYSA-N	C4H8O2	C1COCCO1	1,4-dioxanes	119.4434535
1,4-Dioxane|C14440	109.0271296	-1	[M+Na-2H]-	RYHBNJHYFVUHQT-UHFFFAOYSA-N	C4H8O2	C1COCCO1	1,4-dioxanes	123.3443623
1,4-Dioxane|C14440	133.0506296	-1	[M+HCOO]-	RYHBNJHYFVUHQT-UHFFFAOYSA-N	C4H8O2	C1COCCO1	1,4-dioxanes	127.6415388
16-Ketoestrone|C14441	283.1339447	-1	[M-H]-	ANPHVANSJXDRTP-BSXFFOKHSA-N	C18H20O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2=O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	174.9126713
16-Ketoestrone|C14441	305.1159447	-1	[M+Na-2H]-	ANPHVANSJXDRTP-BSXFFOKHSA-N	C18H20O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2=O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	174.5469513
16-Ketoestrone|C14441	329.1394447	-1	[M+HCOO]-	ANPHVANSJXDRTP-BSXFFOKHSA-N	C18H20O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2=O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	174.2773938
Fenitrothion|C14442	276.0100802	-1	[M-H]-	ZNOLGFHPUIJIMJ-UHFFFAOYSA-N	C9H12NO5PS	CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]	Phenyl thiophosphates	154.7580022
Fenitrothion|C14442	297.9920802	-1	[M+Na-2H]-	ZNOLGFHPUIJIMJ-UHFFFAOYSA-N	C9H12NO5PS	CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]	Phenyl thiophosphates	154.8208925
Fenitrothion|C14442	322.0155802	-1	[M+HCOO]-	ZNOLGFHPUIJIMJ-UHFFFAOYSA-N	C9H12NO5PS	CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]	Phenyl thiophosphates	154.9936611
3,3'-Dimethylbenzidine|C14443	211.1240486	-1	[M-H]-	NUIURNJTPRWVAP-UHFFFAOYSA-N	C14H16N2	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N	3,3'-disubstituted benzidines	153.6433139
3,3'-Dimethylbenzidine|C14443	233.1060486	-1	[M+Na-2H]-	NUIURNJTPRWVAP-UHFFFAOYSA-N	C14H16N2	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N	3,3'-disubstituted benzidines	153.6998494
3,3'-Dimethylbenzidine|C14443	257.1295486	-1	[M+HCOO]-	NUIURNJTPRWVAP-UHFFFAOYSA-N	C14H16N2	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N	3,3'-disubstituted benzidines	153.8667719
2-Aminoanthraquinone|C14444	222.0560286	-1	[M-H]-	XOGPDSATLSAZEK-UHFFFAOYSA-N	C14H9NO2	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N	2-aminoanthraquinones	152.0670204
2-Aminoanthraquinone|C14444	244.0380286	-1	[M+Na-2H]-	XOGPDSATLSAZEK-UHFFFAOYSA-N	C14H9NO2	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N	2-aminoanthraquinones	151.4854228
2-Aminoanthraquinone|C14444	268.0615286	-1	[M+HCOO]-	XOGPDSATLSAZEK-UHFFFAOYSA-N	C14H9NO2	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N	2-aminoanthraquinones	150.9528871
Tris(2-chloroethyl)phosphate|C14445	282.9465786	-1	[M-H]-	HQUQLFOMPYWACS-UHFFFAOYSA-N	C6H12Cl3O4P	C(CCl)OP(=O)(OCCCl)OCCCl	Trialkyl phosphates	150.4426571
Tris(2-chloroethyl)phosphate|C14445	304.9285786	-1	[M+Na-2H]-	HQUQLFOMPYWACS-UHFFFAOYSA-N	C6H12Cl3O4P	C(CCl)OP(=O)(OCCCl)OCCCl	Trialkyl phosphates	151.8577982
Tris(2-chloroethyl)phosphate|C14445	328.9520786	-1	[M+HCOO]-	HQUQLFOMPYWACS-UHFFFAOYSA-N	C6H12Cl3O4P	C(CCl)OP(=O)(OCCCl)OCCCl	Trialkyl phosphates	153.4879351
Tris(butoxyethyl)phosphate|C14446	397.2360405	-1	[M-H]-	WTLBZVNBAKMVDP-UHFFFAOYSA-N	C18H39O7P	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	Trialkyl phosphates	188.5677915
Tris(butoxyethyl)phosphate|C14446	419.2180405	-1	[M+Na-2H]-	WTLBZVNBAKMVDP-UHFFFAOYSA-N	C18H39O7P	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	Trialkyl phosphates	190.2604967
Tris(butoxyethyl)phosphate|C14446	443.2415405	-1	[M+HCOO]-	WTLBZVNBAKMVDP-UHFFFAOYSA-N	C18H39O7P	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	Trialkyl phosphates	192.2507244
2-Methylpyridine|C14447	92.05054928	-1	[M-H]-	BSKHPKMHTQYZBB-UHFFFAOYSA-N	C6H7N	CC1=CC=CC=N1	Methylpyridines	117.3871037
2-Methylpyridine|C14447	114.0325493	-1	[M+Na-2H]-	BSKHPKMHTQYZBB-UHFFFAOYSA-N	C6H7N	CC1=CC=CC=N1	Methylpyridines	120.3886974
2-Methylpyridine|C14447	138.0560493	-1	[M+HCOO]-	BSKHPKMHTQYZBB-UHFFFAOYSA-N	C6H7N	CC1=CC=CC=N1	Methylpyridines	123.7171691
Epichlorohydrin|C14449	90.9955925	-1	[M-H]-	BRLQWZUYTZBJKN-UHFFFAOYSA-N	C3H5ClO	C1C(O1)CCl	Epoxides	125.7178743
Epichlorohydrin|C14449	112.9775925	-1	[M+Na-2H]-	BRLQWZUYTZBJKN-UHFFFAOYSA-N	C3H5ClO	C1C(O1)CCl	Epoxides	130.2810835
Epichlorohydrin|C14449	137.0010925	-1	[M+HCOO]-	BRLQWZUYTZBJKN-UHFFFAOYSA-N	C3H5ClO	C1C(O1)CCl	Epoxides	135.2971025
4-Chloroaniline|C14450	126.0115769	-1	[M-H]-	QSNSCYSYFYORTR-UHFFFAOYSA-N	C6H6ClN	C1=CC(=CC=C1N)Cl	Aniline and substituted anilines	121.9828412
4-Chloroaniline|C14450	147.9935769	-1	[M+Na-2H]-	QSNSCYSYFYORTR-UHFFFAOYSA-N	C6H6ClN	C1=CC(=CC=C1N)Cl	Aniline and substituted anilines	124.5326169
4-Chloroaniline|C14450	172.0170769	-1	[M+HCOO]-	QSNSCYSYFYORTR-UHFFFAOYSA-N	C6H6ClN	C1=CC(=CC=C1N)Cl	Aniline and substituted anilines	127.3692201
4-Chlorotoluene|C14451	125.016328	-1	[M-H]-	NPDACUSDTOMAMK-UHFFFAOYSA-N	C7H7Cl	CC1=CC=C(C=C1)Cl	Chlorobenzenes	118.0568851
4-Chlorotoluene|C14451	146.998328	-1	[M+Na-2H]-	NPDACUSDTOMAMK-UHFFFAOYSA-N	C7H7Cl	CC1=CC=C(C=C1)Cl	Chlorobenzenes	120.4831758
4-Chlorotoluene|C14451	171.021828	-1	[M+HCOO]-	NPDACUSDTOMAMK-UHFFFAOYSA-N	C7H7Cl	CC1=CC=C(C=C1)Cl	Chlorobenzenes	123.1884152
Morpholine|C14452	86.06111398	-1	[M-H]-	YNAVUWVOSKDBBP-UHFFFAOYSA-N	C4H9NO	C1COCCN1	Morpholines	119.7444575
Morpholine|C14452	108.043114	-1	[M+Na-2H]-	YNAVUWVOSKDBBP-UHFFFAOYSA-N	C4H9NO	C1COCCN1	Morpholines	123.6576055
Morpholine|C14452	132.066614	-1	[M+HCOO]-	YNAVUWVOSKDBBP-UHFFFAOYSA-N	C4H9NO	C1COCCN1	Morpholines	127.9690073
4-Bromophenol|C14453	170.9450769	-1	[M-H]-	GZFGOTFRPZRKDS-UHFFFAOYSA-N	C6H5BrO	C1=CC(=CC=C1O)Br	P-bromophenols	126.6895941
4-Bromophenol|C14453	192.9270769	-1	[M+Na-2H]-	GZFGOTFRPZRKDS-UHFFFAOYSA-N	C6H5BrO	C1=CC(=CC=C1O)Br	P-bromophenols	129.2916699
4-Bromophenol|C14453	216.9505769	-1	[M+HCOO]-	GZFGOTFRPZRKDS-UHFFFAOYSA-N	C6H5BrO	C1=CC(=CC=C1O)Br	P-bromophenols	132.1871231
2,4,6-Tribromophenol|C14454	326.766101	-1	[M-H]-	BSWWXRFVMJHFBN-UHFFFAOYSA-N	C6H3Br3O	C1=C(C=C(C(=C1Br)O)Br)Br	P-bromophenols	139.5700355
2,4,6-Tribromophenol|C14454	348.748101	-1	[M+Na-2H]-	BSWWXRFVMJHFBN-UHFFFAOYSA-N	C6H3Br3O	C1=C(C=C(C(=C1Br)O)Br)Br	P-bromophenols	141.5714798
2,4,6-Tribromophenol|C14454	372.771601	-1	[M+HCOO]-	BSWWXRFVMJHFBN-UHFFFAOYSA-N	C6H3Br3O	C1=C(C=C(C(=C1Br)O)Br)Br	P-bromophenols	143.8288412
N-Ethylaniline|C14455	120.0818494	-1	[M-H]-	OJGMBLNIHDZDGS-UHFFFAOYSA-N	C8H11N	CCNC1=CC=CC=C1	Phenylalkylamines	125.2876055
N-Ethylaniline|C14455	142.0638494	-1	[M+Na-2H]-	OJGMBLNIHDZDGS-UHFFFAOYSA-N	C8H11N	CCNC1=CC=CC=C1	Phenylalkylamines	127.4173612
N-Ethylaniline|C14455	166.0873494	-1	[M+HCOO]-	OJGMBLNIHDZDGS-UHFFFAOYSA-N	C8H11N	CCNC1=CC=CC=C1	Phenylalkylamines	129.8034221
4-Chloronitrobenzene|C14456	155.9857561	-1	[M-H]-	CZGCEKJOLUNIFY-UHFFFAOYSA-N	C6H4ClNO2	C1=CC(=CC=C1[N+](=O)[O-])Cl	Nitrobenzenes	121.3477423
4-Chloronitrobenzene|C14456	177.9677561	-1	[M+Na-2H]-	CZGCEKJOLUNIFY-UHFFFAOYSA-N	C6H4ClNO2	C1=CC(=CC=C1[N+](=O)[O-])Cl	Nitrobenzenes	122.7995844
4-Chloronitrobenzene|C14456	201.9912561	-1	[M+HCOO]-	CZGCEKJOLUNIFY-UHFFFAOYSA-N	C6H4ClNO2	C1=CC(=CC=C1[N+](=O)[O-])Cl	Nitrobenzenes	124.4446912
Simetryn|C14457	212.0975166	-1	[M-H]-	MGLWZSOBALDPEK-UHFFFAOYSA-N	C8H15N5S	CCNC1=NC(=NC(=N1)SC)NCC	Methylthio-s-triazines	147.1153751
Simetryn|C14457	234.0795166	-1	[M+Na-2H]-	MGLWZSOBALDPEK-UHFFFAOYSA-N	C8H15N5S	CCNC1=NC(=NC(=N1)SC)NCC	Methylthio-s-triazines	148.0654585
Simetryn|C14457	258.1030166	-1	[M+HCOO]-	MGLWZSOBALDPEK-UHFFFAOYSA-N	C8H15N5S	CCNC1=NC(=NC(=N1)SC)NCC	Methylthio-s-triazines	149.1873889
Dihydrogenistein|C14458	271.0611736	-1	[M-H]-	UQGVUYNHDKMLSE-UHFFFAOYSA-N	C15H12O5	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O	Isoflavanones	163.8684285
Dihydrogenistein|C14458	293.0431736	-1	[M+Na-2H]-	UQGVUYNHDKMLSE-UHFFFAOYSA-N	C15H12O5	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O	Isoflavanones	163.2962407
Dihydrogenistein|C14458	317.0666736	-1	[M+HCOO]-	UQGVUYNHDKMLSE-UHFFFAOYSA-N	C15H12O5	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O	Isoflavanones	162.7950728
2-Hydroxybenzo[a]pyrene|C14459	267.0815151	-1	[M-H]-	KAXJMEFTXJWMLE-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC(=CC(=C54)C=C3)O	Benzopyrenes	168.4407683
2-Hydroxybenzo[a]pyrene|C14459	289.0635151	-1	[M+Na-2H]-	KAXJMEFTXJWMLE-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC(=CC(=C54)C=C3)O	Benzopyrenes	166.8517874
2-Hydroxybenzo[a]pyrene|C14459	313.0870151	-1	[M+HCOO]-	KAXJMEFTXJWMLE-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC(=CC(=C54)C=C3)O	Benzopyrenes	165.2424522
2-Hydroxyfluorene|C14460	181.065865	-1	[M-H]-	ZDOIAPGLORMKTR-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2C3=C1C=C(C=C3)O	Fluorenes	141.2689815
2-Hydroxyfluorene|C14460	203.047865	-1	[M+Na-2H]-	ZDOIAPGLORMKTR-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2C3=C1C=C(C=C3)O	Fluorenes	140.9160205
2-Hydroxyfluorene|C14460	227.071365	-1	[M+HCOO]-	ZDOIAPGLORMKTR-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2C3=C1C=C(C=C3)O	Fluorenes	140.6188655
3-Hydroxybenzo[a]pyrene|C14461	267.0815151	-1	[M-H]-	SPUUWWRWIAEPDB-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O	Benzopyrenes	167.9173484
3-Hydroxybenzo[a]pyrene|C14461	289.0635151	-1	[M+Na-2H]-	SPUUWWRWIAEPDB-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O	Benzopyrenes	166.314194
3-Hydroxybenzo[a]pyrene|C14461	313.0870151	-1	[M+HCOO]-	SPUUWWRWIAEPDB-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O	Benzopyrenes	164.6882553
3,4-Dichlorophenol|C14462	160.9566201	-1	[M-H]-	WDNBURPWRNALGP-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1O)Cl)Cl	Dichlorobenzenes	121.5228977
3,4-Dichlorophenol|C14462	182.9386201	-1	[M+Na-2H]-	WDNBURPWRNALGP-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1O)Cl)Cl	Dichlorobenzenes	123.5106484
3,4-Dichlorophenol|C14462	206.9621201	-1	[M+HCOO]-	WDNBURPWRNALGP-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1O)Cl)Cl	Dichlorobenzenes	125.7380747
4-n-Butylphenol|C14464	149.0971652	-1	[M-H]-	CYYZDBDROVLTJU-UHFFFAOYSA-N	C10H14O	CCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	137.228845
4-n-Butylphenol|C14464	171.0791652	-1	[M+Na-2H]-	CYYZDBDROVLTJU-UHFFFAOYSA-N	C10H14O	CCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	138.6625648
4-n-Butylphenol|C14464	195.1026652	-1	[M+HCOO]-	CYYZDBDROVLTJU-UHFFFAOYSA-N	C10H14O	CCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	140.31144
4-n-Hexylphenol|C14465	177.1284653	-1	[M-H]-	SZWBRVPZWJYIHI-UHFFFAOYSA-N	C12H18O	CCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	148.0392927
4-n-Hexylphenol|C14465	199.1104653	-1	[M+Na-2H]-	SZWBRVPZWJYIHI-UHFFFAOYSA-N	C12H18O	CCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	149.1099421
4-n-Hexylphenol|C14465	223.1339653	-1	[M+HCOO]-	SZWBRVPZWJYIHI-UHFFFAOYSA-N	C12H18O	CCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	150.3810631
4-n-Pentylphenol|C14466	163.1128153	-1	[M-H]-	ZNPSUQQXTRRSBM-UHFFFAOYSA-N	C11H16O	CCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	142.7381449
4-n-Pentylphenol|C14466	185.0948153	-1	[M+Na-2H]-	ZNPSUQQXTRRSBM-UHFFFAOYSA-N	C11H16O	CCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	143.9611201
4-n-Pentylphenol|C14466	209.1183153	-1	[M+HCOO]-	ZNPSUQQXTRRSBM-UHFFFAOYSA-N	C11H16O	CCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	145.3893055
cis-1,2-Diphenylcyclobutane|C14467	207.1179006	-1	[M-H]-	AERGGMDNGDDGPI-IYBDPMFKSA-N	C16H16	C1C[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	154.5754242
cis-1,2-Diphenylcyclobutane|C14467	229.0999006	-1	[M+Na-2H]-	AERGGMDNGDDGPI-IYBDPMFKSA-N	C16H16	C1C[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	154.0686017
cis-1,2-Diphenylcyclobutane|C14467	253.1234006	-1	[M+HCOO]-	AERGGMDNGDDGPI-IYBDPMFKSA-N	C16H16	C1C[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3	Stilbenes	153.625068
Diisopropyl phthalate|C14468	249.1132092	-1	[M-H]-	QWDBCIAVABMJPP-UHFFFAOYSA-N	C14H18O4	CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	160.8516429
Diisopropyl phthalate|C14468	271.0952092	-1	[M+Na-2H]-	QWDBCIAVABMJPP-UHFFFAOYSA-N	C14H18O4	CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	161.3024933
Diisopropyl phthalate|C14468	295.1187092	-1	[M+HCOO]-	QWDBCIAVABMJPP-UHFFFAOYSA-N	C14H18O4	CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	161.9012825
Di-n-propylphthalate|C14469	249.1132092	-1	[M-H]-	MQHNKCZKNAJROC-UHFFFAOYSA-N	C14H18O4	CCCOC(=O)C1=CC=CC=C1C(=O)OCCC	Benzoic acid esters	160.906645
Di-n-propylphthalate|C14469	271.0952092	-1	[M+Na-2H]-	MQHNKCZKNAJROC-UHFFFAOYSA-N	C14H18O4	CCCOC(=O)C1=CC=CC=C1C(=O)OCCC	Benzoic acid esters	161.3594156
Di-n-propylphthalate|C14469	295.1187092	-1	[M+HCOO]-	MQHNKCZKNAJROC-UHFFFAOYSA-N	C14H18O4	CCCOC(=O)C1=CC=CC=C1C(=O)OCCC	Benzoic acid esters	161.9626169
3-Methylcholanthrene|C14470	267.1179006	-1	[M-H]-	PPQNQXQZIWHJRB-UHFFFAOYSA-N	C21H16	CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1	Phenanthrenes and derivatives	172.739813
3-Methylcholanthrene|C14470	289.0999006	-1	[M+Na-2H]-	PPQNQXQZIWHJRB-UHFFFAOYSA-N	C21H16	CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1	Phenanthrenes and derivatives	171.3331241
3-Methylcholanthrene|C14470	313.1234006	-1	[M+HCOO]-	PPQNQXQZIWHJRB-UHFFFAOYSA-N	C21H16	CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1	Phenanthrenes and derivatives	169.9282527
4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl|C14471	338.8710032	-1	[M-H]-	AVHHNFHLLZCWFH-UHFFFAOYSA-N	C12H5Cl5O	C1=C(C(=CC(=C1Cl)O)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	Polychlorinated biphenyls	133.9038506
4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl|C14471	360.8530032	-1	[M+Na-2H]-	AVHHNFHLLZCWFH-UHFFFAOYSA-N	C12H5Cl5O	C1=C(C(=CC(=C1Cl)O)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	Polychlorinated biphenyls	132.9124679
4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl|C14471	384.8765032	-1	[M+HCOO]-	AVHHNFHLLZCWFH-UHFFFAOYSA-N	C12H5Cl5O	C1=C(C(=CC(=C1Cl)O)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	Polychlorinated biphenyls	131.9512617
4',5,6,7-Tetramethoxyflavone|C14472	341.1030384	-1	[M-H]-	URSUMOWUGDXZHU-UHFFFAOYSA-N	C19H18O6	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC	7-O-methylated flavonoids	184.238185
4',5,6,7-Tetramethoxyflavone|C14472	363.0850384	-1	[M+Na-2H]-	URSUMOWUGDXZHU-UHFFFAOYSA-N	C19H18O6	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC	7-O-methylated flavonoids	183.9644734
4',5,6,7-Tetramethoxyflavone|C14472	387.1085384	-1	[M+HCOO]-	URSUMOWUGDXZHU-UHFFFAOYSA-N	C19H18O6	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC	7-O-methylated flavonoids	183.8117425
1(2H)-Phthalazinone|C14473	145.0407129	-1	[M-H]-	IJAPPYDYQCXOEF-UHFFFAOYSA-N	C8H6N2O	C1=CC=C2C(=C1)C=NNC2=O	Phthalazinones	126.6768038
1(2H)-Phthalazinone|C14473	167.0227129	-1	[M+Na-2H]-	IJAPPYDYQCXOEF-UHFFFAOYSA-N	C8H6N2O	C1=CC=C2C(=C1)C=NNC2=O	Phthalazinones	127.4955828
1(2H)-Phthalazinone|C14473	191.0462129	-1	[M+HCOO]-	IJAPPYDYQCXOEF-UHFFFAOYSA-N	C8H6N2O	C1=CC=C2C(=C1)C=NNC2=O	Phthalazinones	128.4557901
Benzarone|C14474	265.0869944	-1	[M-H]-	RFRXIWQYSOIBDI-UHFFFAOYSA-N	C17H14O3	CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)O	Aryl-phenylketones	166.3981718
Benzarone|C14474	287.0689944	-1	[M+Na-2H]-	RFRXIWQYSOIBDI-UHFFFAOYSA-N	C17H14O3	CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)O	Aryl-phenylketones	165.797533
Benzarone|C14474	311.0924944	-1	[M+HCOO]-	RFRXIWQYSOIBDI-UHFFFAOYSA-N	C17H14O3	CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)O	Aryl-phenylketones	165.2653973
Bolasterone|C14475	315.2329305	-1	[M-H]-	IVFYLRMMHVYGJH-VLOLGRDOSA-N	C21H32O2	C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C	Androgens and derivatives	187.2041136
Bolasterone|C14475	337.2149305	-1	[M+Na-2H]-	IVFYLRMMHVYGJH-VLOLGRDOSA-N	C21H32O2	C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C	Androgens and derivatives	187.5648574
Bolasterone|C14475	361.2384305	-1	[M+HCOO]-	IVFYLRMMHVYGJH-VLOLGRDOSA-N	C21H32O2	C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C	Androgens and derivatives	188.1039516
Xanthomicrol|C14476	343.082303	-1	[M-H]-	SAMBWAJRKKEEOR-UHFFFAOYSA-N	C18H16O7	COC1=C(C2=C(C(=C1OC)OC)OC(=CC2=O)C3=CC=C(C=C3)O)O	8-O-methylated flavonoids	181.7346122
Xanthomicrol|C14476	365.064303	-1	[M+Na-2H]-	SAMBWAJRKKEEOR-UHFFFAOYSA-N	C18H16O7	COC1=C(C2=C(C(=C1OC)OC)OC(=CC2=O)C3=CC=C(C=C3)O)O	8-O-methylated flavonoids	181.3742496
Xanthomicrol|C14476	389.087803	-1	[M+HCOO]-	SAMBWAJRKKEEOR-UHFFFAOYSA-N	C18H16O7	COC1=C(C2=C(C(=C1OC)OC)OC(=CC2=O)C3=CC=C(C=C3)O)O	8-O-methylated flavonoids	181.1246121
3,3-Difluoro-5alpha-androstan-17beta-yl acetate|C14477	353.229737	-1	[M-H]-	BUIQHUBDLNDWCY-RBZZARIASA-N	C21H32F2O2	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(C4)(F)F)C)C	Steroid esters	188.8087046
3,3-Difluoro-5alpha-androstan-17beta-yl acetate|C14477	375.211737	-1	[M+Na-2H]-	BUIQHUBDLNDWCY-RBZZARIASA-N	C21H32F2O2	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(C4)(F)F)C)C	Steroid esters	189.3116407
3,3-Difluoro-5alpha-androstan-17beta-yl acetate|C14477	399.235237	-1	[M+HCOO]-	BUIQHUBDLNDWCY-RBZZARIASA-N	C21H32F2O2	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(C4)(F)F)C)C	Steroid esters	190.0097821
21-Deoxycortisone|C14478	343.1914596	-1	[M-H]-	PUKLDDOGISCFCP-JSQCKWNTSA-N	C21H28O4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	190.569458
21-Deoxycortisone|C14478	365.1734596	-1	[M+Na-2H]-	PUKLDDOGISCFCP-JSQCKWNTSA-N	C21H28O4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	190.8952152
21-Deoxycortisone|C14478	389.1969596	-1	[M+HCOO]-	PUKLDDOGISCFCP-JSQCKWNTSA-N	C21H28O4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	191.4004123
Flumethasone|C14479	409.1831807	-1	[M-H]-	WXURHACBFYSXBI-GQKYHHCASA-N	C22H28F2O5	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F	21-hydroxysteroids	198.6749665
Flumethasone|C14479	431.1651807	-1	[M+Na-2H]-	WXURHACBFYSXBI-GQKYHHCASA-N	C22H28F2O5	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F	21-hydroxysteroids	199.3002044
Flumethasone|C14479	455.1886807	-1	[M+HCOO]-	WXURHACBFYSXBI-GQKYHHCASA-N	C22H28F2O5	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F	21-hydroxysteroids	200.1388864
5-Diazouracil|C14480	137.0104753	-1	[M-H]-	XFLJNCDBYCPPTE-UHFFFAOYSA-N	C4H2N4O2	C1=C(C(=O)NC(=N1)[O-])[N+]#N	NA	119.8050364
5-Diazouracil|C14480	158.9924753	-1	[M+Na-2H]-	XFLJNCDBYCPPTE-UHFFFAOYSA-N	C4H2N4O2	C1=C(C(=O)NC(=N1)[O-])[N+]#N	NA	121.2690747
5-Diazouracil|C14480	183.0159753	-1	[M+HCOO]-	XFLJNCDBYCPPTE-UHFFFAOYSA-N	C4H2N4O2	C1=C(C(=O)NC(=N1)[O-])[N+]#N	NA	122.9211012
1-Hydroxy-2-acetamidofluorene|C14481	238.0873288	-1	[M-H]-	IQPIBKBOFOVHBP-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=C(C2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	159.1103307
1-Hydroxy-2-acetamidofluorene|C14481	260.0693288	-1	[M+Na-2H]-	IQPIBKBOFOVHBP-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=C(C2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	158.5860595
1-Hydroxy-2-acetamidofluorene|C14481	284.0928288	-1	[M+HCOO]-	IQPIBKBOFOVHBP-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=C(C2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	158.1216397
3beta-Hydroxypregn-5-ene|C14482	301.253666	-1	[M-H]-	QWUGXTUSOZVHEM-UZCUGSDUSA-N	C21H34O	CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	185.0366345
3beta-Hydroxypregn-5-ene|C14482	323.235666	-1	[M+Na-2H]-	QWUGXTUSOZVHEM-UZCUGSDUSA-N	C21H34O	CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	185.5346343
3beta-Hydroxypregn-5-ene|C14482	347.259166	-1	[M+HCOO]-	QWUGXTUSOZVHEM-UZCUGSDUSA-N	C21H34O	CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	Gluco/mineralocorticoids, progestogins and derivatives	186.2259701
17alpha-Methylestradiol|C14483	285.1859803	-1	[M-H]-	JXQJDYXWHSVOEF-GFEQUFNTSA-N	C19H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	179.3779002
17alpha-Methylestradiol|C14483	307.1679803	-1	[M+Na-2H]-	JXQJDYXWHSVOEF-GFEQUFNTSA-N	C19H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	179.2881886
17alpha-Methylestradiol|C14483	331.1914803	-1	[M+HCOO]-	JXQJDYXWHSVOEF-GFEQUFNTSA-N	C19H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	179.3265369
9-Fluoroprednisolone|C14484	377.1769524	-1	[M-H]-	WAIJIHDWAKJCBX-BULBTXNYSA-N	C21H27FO5	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C)F)O	21-hydroxysteroids	193.3208744
9-Fluoroprednisolone|C14484	399.1589524	-1	[M+Na-2H]-	WAIJIHDWAKJCBX-BULBTXNYSA-N	C21H27FO5	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C)F)O	21-hydroxysteroids	193.7143618
9-Fluoroprednisolone|C14484	423.1824524	-1	[M+HCOO]-	WAIJIHDWAKJCBX-BULBTXNYSA-N	C21H27FO5	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C)F)O	21-hydroxysteroids	194.2971966
17beta-Dihydroequilin|C14485	269.1546801	-1	[M-H]-	NLLMJANWPUQQTA-UBDQQSCGSA-N	C18H22O2	C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CC[C@@H]2O	17-hydroxysteroids	173.3738383
17beta-Dihydroequilin|C14485	291.1366801	-1	[M+Na-2H]-	NLLMJANWPUQQTA-UBDQQSCGSA-N	C18H22O2	C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CC[C@@H]2O	17-hydroxysteroids	173.0821981
17beta-Dihydroequilin|C14485	315.1601801	-1	[M+HCOO]-	NLLMJANWPUQQTA-UBDQQSCGSA-N	C18H22O2	C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CC[C@@H]2O	17-hydroxysteroids	172.8920592
Norethindrone enanthate|C14486	409.2747954	-1	[M-H]-	APTGJECXMIKIET-WOSSHHRXSA-N	C27H38O3	CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C	Steroid esters	198.1821858
Norethindrone enanthate|C14486	431.2567954	-1	[M+Na-2H]-	APTGJECXMIKIET-WOSSHHRXSA-N	C27H38O3	CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C	Steroid esters	199.5465459
Norethindrone enanthate|C14486	455.2802954	-1	[M+HCOO]-	APTGJECXMIKIET-WOSSHHRXSA-N	C27H38O3	CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C	Steroid esters	201.2001284
Ethisterone|C14487	311.2016304	-1	[M-H]-	CHNXZKVNWQUJIB-CEGNMAFCSA-N	C21H28O2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C	Androgens and derivatives	185.9393247
Ethisterone|C14487	333.1836304	-1	[M+Na-2H]-	CHNXZKVNWQUJIB-CEGNMAFCSA-N	C21H28O2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C	Androgens and derivatives	186.0938246
Ethisterone|C14487	357.2071304	-1	[M+HCOO]-	CHNXZKVNWQUJIB-CEGNMAFCSA-N	C21H28O2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C	Androgens and derivatives	186.4080536
21-Fluoroprogesterone|C14488	331.2078586	-1	[M-H]-	NWJJZHDRVSKTBB-YFWFAHHUSA-N	C21H29FO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CF)CCC4=CC(=O)CC[C@]34C	Gluco/mineralocorticoids, progestogins and derivatives	188.1907968
21-Fluoroprogesterone|C14488	353.1898586	-1	[M+Na-2H]-	NWJJZHDRVSKTBB-YFWFAHHUSA-N	C21H29FO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CF)CCC4=CC(=O)CC[C@]34C	Gluco/mineralocorticoids, progestogins and derivatives	188.4927398
21-Fluoroprogesterone|C14488	377.2133586	-1	[M+HCOO]-	NWJJZHDRVSKTBB-YFWFAHHUSA-N	C21H29FO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CF)CCC4=CC(=O)CC[C@]34C	Gluco/mineralocorticoids, progestogins and derivatives	188.9718546
19-Norprogesterone|C14489	299.2016304	-1	[M-H]-	NVUUMOOKVFONOM-GPBSYSOESA-N	C20H28O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C	Gluco/mineralocorticoids, progestogins and derivatives	183.4187806
19-Norprogesterone|C14489	321.1836304	-1	[M+Na-2H]-	NVUUMOOKVFONOM-GPBSYSOESA-N	C20H28O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C	Gluco/mineralocorticoids, progestogins and derivatives	183.5827989
19-Norprogesterone|C14489	345.2071304	-1	[M+HCOO]-	NVUUMOOKVFONOM-GPBSYSOESA-N	C20H28O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C	Gluco/mineralocorticoids, progestogins and derivatives	183.9053396
Stenbolone|C14490	301.2172804	-1	[M-H]-	GYBGISLVORKLBN-YNZDMMAESA-N	C20H30O2	CC1=C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C	Androgens and derivatives	182.0726811
Stenbolone|C14490	323.1992804	-1	[M+Na-2H]-	GYBGISLVORKLBN-YNZDMMAESA-N	C20H30O2	CC1=C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C	Androgens and derivatives	182.2847849
Stenbolone|C14490	347.2227804	-1	[M+HCOO]-	GYBGISLVORKLBN-YNZDMMAESA-N	C20H30O2	CC1=C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C	Androgens and derivatives	182.6559649
Normethandrolone|C14491	287.2016304	-1	[M-H]-	ZXSWTMLNIIZPET-ZOFHRBRSSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	179.7876961
Normethandrolone|C14491	309.1836304	-1	[M+Na-2H]-	ZXSWTMLNIIZPET-ZOFHRBRSSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	179.8922972
Normethandrolone|C14491	333.2071304	-1	[M+HCOO]-	ZXSWTMLNIIZPET-ZOFHRBRSSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	180.1444521
Ulifloxacin|C14492	348.0823407	-1	[M-H]-	SUXQDLLXIBLQHW-UHFFFAOYSA-N	C16H16FN3O3S	CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCNCC4	Quinoline carboxylic acids	179.5227751
Ulifloxacin|C14492	370.0643407	-1	[M+Na-2H]-	SUXQDLLXIBLQHW-UHFFFAOYSA-N	C16H16FN3O3S	CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCNCC4	Quinoline carboxylic acids	178.9709599
Ulifloxacin|C14492	394.0878407	-1	[M+HCOO]-	SUXQDLLXIBLQHW-UHFFFAOYSA-N	C16H16FN3O3S	CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCNCC4	Quinoline carboxylic acids	178.5021189
Methandriol|C14493	303.2329305	-1	[M-H]-	WRWBCPJQPDHXTJ-DTMQFJJTSA-N	C20H32O2	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	183.4423634
Methandriol|C14493	325.2149305	-1	[M+Na-2H]-	WRWBCPJQPDHXTJ-DTMQFJJTSA-N	C20H32O2	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	183.8019645
Methandriol|C14493	349.2384305	-1	[M+HCOO]-	WRWBCPJQPDHXTJ-DTMQFJJTSA-N	C20H32O2	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	184.3377014
4-Chloroacetanilide|C14494	168.0221416	-1	[M-H]-	GGUOCFNAWIODMF-UHFFFAOYSA-N	C8H8ClNO	CC(=O)NC1=CC=C(C=C1)Cl	P-haloacetanilides	132.9728006
4-Chloroacetanilide|C14494	190.0041416	-1	[M+Na-2H]-	GGUOCFNAWIODMF-UHFFFAOYSA-N	C8H8ClNO	CC(=O)NC1=CC=C(C=C1)Cl	P-haloacetanilides	134.395123
4-Chloroacetanilide|C14494	214.0276416	-1	[M+HCOO]-	GGUOCFNAWIODMF-UHFFFAOYSA-N	C8H8ClNO	CC(=O)NC1=CC=C(C=C1)Cl	P-haloacetanilides	136.0175445
Eburicoic acid|C14495	469.3686959	-1	[M-H]-	UGMQOYZVOPASJF-VVYMVFNCSA-N	C31H50O3	CC(C)C(=C)CCC([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O	Triterpenoids	217.4209573
Eburicoic acid|C14495	491.3506959	-1	[M+Na-2H]-	UGMQOYZVOPASJF-VVYMVFNCSA-N	C31H50O3	CC(C)C(=C)CCC([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O	Triterpenoids	220.012972
Eburicoic acid|C14495	515.3741959	-1	[M+HCOO]-	UGMQOYZVOPASJF-VVYMVFNCSA-N	C31H50O3	CC(C)C(=C)CCC([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O	Triterpenoids	223.0142707
Estrololactone|C14496	285.1495947	-1	[M-H]-	FWJIMKYKNBCAJA-CBZIJGRNSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=C3C=CC(=C4)O	Naphthopyrans	176.9507756
Estrololactone|C14496	307.1315947	-1	[M+Na-2H]-	FWJIMKYKNBCAJA-CBZIJGRNSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=C3C=CC(=C4)O	Naphthopyrans	176.6893488
Estrololactone|C14496	331.1550947	-1	[M+HCOO]-	FWJIMKYKNBCAJA-CBZIJGRNSA-N	C18H22O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=C3C=CC(=C4)O	Naphthopyrans	176.5385335
6beta-Hydroxytestosterone|C14497	303.196545	-1	[M-H]-	XSEGWEUVSZRCBC-ZVBLRVHNSA-N	C19H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O	Androgens and derivatives	180.4369349
6beta-Hydroxytestosterone|C14497	325.178545	-1	[M+Na-2H]-	XSEGWEUVSZRCBC-ZVBLRVHNSA-N	C19H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O	Androgens and derivatives	180.5387036
6beta-Hydroxytestosterone|C14497	349.202045	-1	[M+HCOO]-	XSEGWEUVSZRCBC-ZVBLRVHNSA-N	C19H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O	Androgens and derivatives	180.7880063
17alpha-Dihydroequilenin|C14498	267.13903	-1	[M-H]-	RYWZPRVUQHMJFF-KSZLIROESA-N	C18H20O2	C[C@]12CCC3=C([C@@H]1CC[C@H]2O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	172.3973716
17alpha-Dihydroequilenin|C14498	289.12103	-1	[M+Na-2H]-	RYWZPRVUQHMJFF-KSZLIROESA-N	C18H20O2	C[C@]12CCC3=C([C@@H]1CC[C@H]2O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	171.9883123
17alpha-Dihydroequilenin|C14498	313.14453	-1	[M+HCOO]-	RYWZPRVUQHMJFF-KSZLIROESA-N	C18H20O2	C[C@]12CCC3=C([C@@H]1CC[C@H]2O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	171.668341
1,2-Epoxyhexadecane|C14499	239.2380159	-1	[M-H]-	DSZTYVZOIUIIGA-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCC1CO1	Epoxides	170.3988934
1,2-Epoxyhexadecane|C14499	261.2200159	-1	[M+Na-2H]-	DSZTYVZOIUIIGA-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCC1CO1	Epoxides	171.3275844
1,2-Epoxyhexadecane|C14499	285.2435159	-1	[M+HCOO]-	DSZTYVZOIUIIGA-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCC1CO1	Epoxides	172.4869077
19-Norandrostenedione|C14500	271.1703302	-1	[M-H]-	JRIZOGLBRPZBLQ-QXUSFIETSA-N	C18H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	174.5558932
19-Norandrostenedione|C14500	293.1523302	-1	[M+Na-2H]-	JRIZOGLBRPZBLQ-QXUSFIETSA-N	C18H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	174.4230253
19-Norandrostenedione|C14500	317.1758302	-1	[M+HCOO]-	JRIZOGLBRPZBLQ-QXUSFIETSA-N	C18H24O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34	Estrogens and derivatives	174.4081417
N,N'-Diphenyl-p-phenylenediamine|C14501	259.1240486	-1	[M-H]-	UTGQNNCQYDRXCH-UHFFFAOYSA-N	C18H16N2	C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3	Aniline and substituted anilines	166.8882153
N,N'-Diphenyl-p-phenylenediamine|C14501	281.1060486	-1	[M+Na-2H]-	UTGQNNCQYDRXCH-UHFFFAOYSA-N	C18H16N2	C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3	Aniline and substituted anilines	165.646781
N,N'-Diphenyl-p-phenylenediamine|C14501	305.1295486	-1	[M+HCOO]-	UTGQNNCQYDRXCH-UHFFFAOYSA-N	C18H16N2	C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3	Aniline and substituted anilines	164.4031591
Boldenone|C14502	285.1859803	-1	[M-H]-	RSIHSRDYCUFFLA-DYKIIFRCSA-N	C19H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C	Androgens and derivatives	177.8346034
Boldenone|C14502	307.1679803	-1	[M+Na-2H]-	RSIHSRDYCUFFLA-DYKIIFRCSA-N	C19H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C	Androgens and derivatives	177.8236902
Boldenone|C14502	331.1914803	-1	[M+HCOO]-	RSIHSRDYCUFFLA-DYKIIFRCSA-N	C19H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C	Androgens and derivatives	177.9460219
16-Dehydropregnenolone acetate|C14503	355.2278451	-1	[M-H]-	MZWRIOUCMXPLKV-RFOVXIPZSA-N	C23H32O3	CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	Steroid esters	193.7938446
16-Dehydropregnenolone acetate|C14503	377.2098451	-1	[M+Na-2H]-	MZWRIOUCMXPLKV-RFOVXIPZSA-N	C23H32O3	CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	Steroid esters	194.4777339
16-Dehydropregnenolone acetate|C14503	401.2333451	-1	[M+HCOO]-	MZWRIOUCMXPLKV-RFOVXIPZSA-N	C23H32O3	CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	Steroid esters	195.3796097
Di-n-hexyl phthalate|C14504	333.2071097	-1	[M-H]-	KCXZNSGUUQJJTR-UHFFFAOYSA-N	C20H30O4	CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC	Benzoic acid esters	181.019706
Di-n-hexyl phthalate|C14504	355.1891097	-1	[M+Na-2H]-	KCXZNSGUUQJJTR-UHFFFAOYSA-N	C20H30O4	CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC	Benzoic acid esters	181.9751737
Di-n-hexyl phthalate|C14504	379.2126097	-1	[M+HCOO]-	KCXZNSGUUQJJTR-UHFFFAOYSA-N	C20H30O4	CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC	Benzoic acid esters	183.1594864
Di-n-decyl phthalate|C14505	445.3323103	-1	[M-H]-	PGIBJVOPLXHHGS-UHFFFAOYSA-N	C28H46O4	CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC	Benzoic acid esters	204.6798261
Di-n-decyl phthalate|C14505	467.3143103	-1	[M+Na-2H]-	PGIBJVOPLXHHGS-UHFFFAOYSA-N	C28H46O4	CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC	Benzoic acid esters	207.1167239
Di-n-decyl phthalate|C14505	491.3378103	-1	[M+HCOO]-	PGIBJVOPLXHHGS-UHFFFAOYSA-N	C28H46O4	CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC	Benzoic acid esters	209.9421311
Chlorpropham|C14506	212.0483564	-1	[M-H]-	CWJSHJJYOPWUGX-UHFFFAOYSA-N	C10H12ClNO2	CC(C)OC(=O)NC1=CC(=CC=C1)Cl	Phenylcarbamic acid esters	145.0589352
Chlorpropham|C14506	234.0303564	-1	[M+Na-2H]-	CWJSHJJYOPWUGX-UHFFFAOYSA-N	C10H12ClNO2	CC(C)OC(=O)NC1=CC(=CC=C1)Cl	Phenylcarbamic acid esters	145.8195241
Chlorpropham|C14506	258.0538564	-1	[M+HCOO]-	CWJSHJJYOPWUGX-UHFFFAOYSA-N	C10H12ClNO2	CC(C)OC(=O)NC1=CC(=CC=C1)Cl	Phenylcarbamic acid esters	146.7356684
Diphenyl carbonate|C14507	213.0556943	-1	[M-H]-	ROORDVPLFPIABK-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2	Phenoxy compounds	148.1682047
Diphenyl carbonate|C14507	235.0376943	-1	[M+Na-2H]-	ROORDVPLFPIABK-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2	Phenoxy compounds	147.7011841
Diphenyl carbonate|C14507	259.0611943	-1	[M+HCOO]-	ROORDVPLFPIABK-UHFFFAOYSA-N	C13H10O3	C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2	Phenoxy compounds	147.2815162
Mesitylene|C14508	119.0866005	-1	[M-H]-	AUHZEENZYGFFBQ-UHFFFAOYSA-N	C9H12	CC1=CC(=CC(=C1)C)C	Benzene and substituted derivatives	119.5299151
Mesitylene|C14508	141.0686005	-1	[M+Na-2H]-	AUHZEENZYGFFBQ-UHFFFAOYSA-N	C9H12	CC1=CC(=CC(=C1)C)C	Benzene and substituted derivatives	121.5753119
Mesitylene|C14508	165.0921005	-1	[M+HCOO]-	AUHZEENZYGFFBQ-UHFFFAOYSA-N	C9H12	CC1=CC(=CC(=C1)C)C	Benzene and substituted derivatives	123.8701741
1-Tridecanol|C14509	199.2067157	-1	[M-H]-	XFRVVPUIAFSTFO-UHFFFAOYSA-N	C13H28O	CCCCCCCCCCCCCO	Long-chain fatty alcohols	156.4200022
1-Tridecanol|C14509	221.1887157	-1	[M+Na-2H]-	XFRVVPUIAFSTFO-UHFFFAOYSA-N	C13H28O	CCCCCCCCCCCCCO	Long-chain fatty alcohols	157.7668191
1-Tridecanol|C14509	245.2122157	-1	[M+HCOO]-	XFRVVPUIAFSTFO-UHFFFAOYSA-N	C13H28O	CCCCCCCCCCCCCO	Long-chain fatty alcohols	159.3602075
Fensulfothion|C14510	307.0232878	-1	[M-H]-	XDNBJTQLKCIJBV-UHFFFAOYSA-N	C11H17O4PS2	CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C	Phenyl thiophosphates	162.6328335
Fensulfothion|C14510	329.0052878	-1	[M+Na-2H]-	XDNBJTQLKCIJBV-UHFFFAOYSA-N	C11H17O4PS2	CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C	Phenyl thiophosphates	163.0628599
Fensulfothion|C14510	353.0287878	-1	[M+HCOO]-	XDNBJTQLKCIJBV-UHFFFAOYSA-N	C11H17O4PS2	CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C	Phenyl thiophosphates	163.6441052
Bisphenol A glycidylmethacrylate|C14511	511.2337184	-1	[M-H]-	AMFGWXWBFGVCKG-UHFFFAOYSA-N	C29H36O8	CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O	Diphenylmethanes	223.0684348
Bisphenol A glycidylmethacrylate|C14511	533.2157184	-1	[M+Na-2H]-	AMFGWXWBFGVCKG-UHFFFAOYSA-N	C29H36O8	CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O	Diphenylmethanes	224.6683277
Bisphenol A glycidylmethacrylate|C14511	557.2392184	-1	[M+HCOO]-	AMFGWXWBFGVCKG-UHFFFAOYSA-N	C29H36O8	CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O	Diphenylmethanes	226.5780518
Benzofuran|C14512	117.0345649	-1	[M-H]-	IANQTJSKSUMEQM-UHFFFAOYSA-N	C8H6O	C1=CC=C2C(=C1)C=CO2	Benzofurans	117.7831474
Benzofuran|C14512	139.0165649	-1	[M+Na-2H]-	IANQTJSKSUMEQM-UHFFFAOYSA-N	C8H6O	C1=CC=C2C(=C1)C=CO2	Benzofurans	119.1780227
Benzofuran|C14512	163.0400649	-1	[M+HCOO]-	IANQTJSKSUMEQM-UHFFFAOYSA-N	C8H6O	C1=CC=C2C(=C1)C=CO2	Benzofurans	120.7605494
Tetrachlorvinphos|C14513	362.8919562	-1	[M-H]-	UBCKGWBNUIFUST-YHYXMXQVSA-N	C10H9Cl4O4P	COP(=O)(OC)O/C(=C\Cl)/C1=CC(=C(C=C1Cl)Cl)Cl	Styrenes	161.0734263
Tetrachlorvinphos|C14513	384.8739562	-1	[M+Na-2H]-	UBCKGWBNUIFUST-YHYXMXQVSA-N	C10H9Cl4O4P	COP(=O)(OC)O/C(=C\Cl)/C1=CC(=C(C=C1Cl)Cl)Cl	Styrenes	161.2536609
Tetrachlorvinphos|C14513	408.8974562	-1	[M+HCOO]-	UBCKGWBNUIFUST-YHYXMXQVSA-N	C10H9Cl4O4P	COP(=O)(OC)O/C(=C\Cl)/C1=CC(=C(C=C1Cl)Cl)Cl	Styrenes	161.566371
Chinomethionat|C14514	232.9848549	-1	[M-H]-	FBQQHUGEACOBDN-UHFFFAOYSA-N	C10H6N2OS2	CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3	Quinoxalines	145.5003369
Chinomethionat|C14514	254.9668549	-1	[M+Na-2H]-	FBQQHUGEACOBDN-UHFFFAOYSA-N	C10H6N2OS2	CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3	Quinoxalines	145.0176143
Chinomethionat|C14514	278.9903549	-1	[M+HCOO]-	FBQQHUGEACOBDN-UHFFFAOYSA-N	C10H6N2OS2	CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3	Quinoxalines	144.582786
Camphorquinone|C14515	165.0920798	-1	[M-H]-	VNQXSTWCDUXYEZ-UHFFFAOYSA-N	C10H14O2	CC1(C2CCC1(C(=O)C2=O)C)C	Bicyclic monoterpenoids	137.2134863
Camphorquinone|C14515	187.0740798	-1	[M+Na-2H]-	VNQXSTWCDUXYEZ-UHFFFAOYSA-N	C10H14O2	CC1(C2CCC1(C(=O)C2=O)C)C	Bicyclic monoterpenoids	138.170489
Camphorquinone|C14515	211.0975798	-1	[M+HCOO]-	VNQXSTWCDUXYEZ-UHFFFAOYSA-N	C10H14O2	CC1(C2CCC1(C(=O)C2=O)C)C	Bicyclic monoterpenoids	139.2903243
Kojic acid|C14516	141.0193087	-1	[M-H]-	BEJNERDRQOWKJM-UHFFFAOYSA-N	C6H6O4	C1=C(OC=C(C1=O)O)CO	Pyranones and derivatives	124.9569418
Kojic acid|C14516	163.0013087	-1	[M+Na-2H]-	BEJNERDRQOWKJM-UHFFFAOYSA-N	C6H6O4	C1=C(OC=C(C1=O)O)CO	Pyranones and derivatives	126.5569103
Kojic acid|C14516	187.0248087	-1	[M+HCOO]-	BEJNERDRQOWKJM-UHFFFAOYSA-N	C6H6O4	C1=C(OC=C(C1=O)O)CO	Pyranones and derivatives	128.3685107
Pretilachlor|C14517	310.157907	-1	[M-H]-	YLPGTOIOYRQOHV-UHFFFAOYSA-N	C17H26ClNO2	CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	176.8354563
Pretilachlor|C14517	332.139907	-1	[M+Na-2H]-	YLPGTOIOYRQOHV-UHFFFAOYSA-N	C17H26ClNO2	CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	177.5661338
Pretilachlor|C14517	356.163407	-1	[M+HCOO]-	YLPGTOIOYRQOHV-UHFFFAOYSA-N	C17H26ClNO2	CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	178.4928735
1,2,3-Trimethylbenzene|C14518	119.0866005	-1	[M-H]-	FYGHSUNMUKGBRK-UHFFFAOYSA-N	C9H12	CC1=C(C(=CC=C1)C)C	Benzene and substituted derivatives	119.5578115
1,2,3-Trimethylbenzene|C14518	141.0686005	-1	[M+Na-2H]-	FYGHSUNMUKGBRK-UHFFFAOYSA-N	C9H12	CC1=C(C(=CC=C1)C)C	Benzene and substituted derivatives	121.6018364
1,2,3-Trimethylbenzene|C14518	165.0921005	-1	[M+HCOO]-	FYGHSUNMUKGBRK-UHFFFAOYSA-N	C9H12	CC1=C(C(=CC=C1)C)C	Benzene and substituted derivatives	123.8952064
1-Hydroxypyrene|C14519	217.065865	-1	[M-H]-	BIJNHUAPTJVVNQ-UHFFFAOYSA-N	C16H10O	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O	Pyrenes	152.5220988
1-Hydroxypyrene|C14519	239.047865	-1	[M+Na-2H]-	BIJNHUAPTJVVNQ-UHFFFAOYSA-N	C16H10O	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O	Pyrenes	151.4246366
1-Hydroxypyrene|C14519	263.071365	-1	[M+HCOO]-	BIJNHUAPTJVVNQ-UHFFFAOYSA-N	C16H10O	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O	Pyrenes	150.3282113
Chlorpyrifos-methyl|C14520	319.8876838	-1	[M-H]-	HRBKVYFZANMGRE-UHFFFAOYSA-N	C7H7Cl3NO3PS	COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl	Aryl thiophosphates	152.0571174
Chlorpyrifos-methyl|C14520	341.8696838	-1	[M+Na-2H]-	HRBKVYFZANMGRE-UHFFFAOYSA-N	C7H7Cl3NO3PS	COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl	Aryl thiophosphates	152.385572
Chlorpyrifos-methyl|C14520	365.8931838	-1	[M+HCOO]-	HRBKVYFZANMGRE-UHFFFAOYSA-N	C7H7Cl3NO3PS	COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl	Aryl thiophosphates	152.8470083
2,4-Dibromophenol|C14521	248.855589	-1	[M-H]-	FAXWFCTVSHEODL-UHFFFAOYSA-N	C6H4Br2O	C1=CC(=C(C=C1Br)Br)O	P-bromophenols	134.2541387
2,4-Dibromophenol|C14521	270.837589	-1	[M+Na-2H]-	FAXWFCTVSHEODL-UHFFFAOYSA-N	C6H4Br2O	C1=CC(=C(C=C1Br)Br)O	P-bromophenols	136.5212512
2,4-Dibromophenol|C14521	294.861089	-1	[M+HCOO]-	FAXWFCTVSHEODL-UHFFFAOYSA-N	C6H4Br2O	C1=CC(=C(C=C1Br)Br)O	P-bromophenols	139.05958
3-Ethyltoluene|C14522	119.0866005	-1	[M-H]-	ZLCSFXXPPANWQY-UHFFFAOYSA-N	C9H12	CCC1=CC=CC(=C1)C	Toluenes	124.108603
3-Ethyltoluene|C14522	141.0686005	-1	[M+Na-2H]-	ZLCSFXXPPANWQY-UHFFFAOYSA-N	C9H12	CCC1=CC=CC(=C1)C	Toluenes	126.1751691
3-Ethyltoluene|C14522	165.0921005	-1	[M+HCOO]-	ZLCSFXXPPANWQY-UHFFFAOYSA-N	C9H12	CCC1=CC=CC(=C1)C	Toluenes	128.4967163
Diisopropyl adipate|C14523	229.1445094	-1	[M-H]-	ZDQWESQEGGJUCH-UHFFFAOYSA-N	C12H22O4	CC(C)OC(=O)CCCCC(=O)OC(C)C	Fatty acid esters	157.9429857
Diisopropyl adipate|C14523	251.1265094	-1	[M+Na-2H]-	ZDQWESQEGGJUCH-UHFFFAOYSA-N	C12H22O4	CC(C)OC(=O)CCCCC(=O)OC(C)C	Fatty acid esters	159.1726006
Diisopropyl adipate|C14523	275.1500094	-1	[M+HCOO]-	ZDQWESQEGGJUCH-UHFFFAOYSA-N	C12H22O4	CC(C)OC(=O)CCCCC(=O)OC(C)C	Fatty acid esters	160.6228318
Flucythrinate|C14524	450.1522148	-1	[M-H]-	GBIHOLCMZGAKNG-UHFFFAOYSA-N	C26H23F2NO4	CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	Pyrethroids	197.9785539
Flucythrinate|C14524	472.1342148	-1	[M+Na-2H]-	GBIHOLCMZGAKNG-UHFFFAOYSA-N	C26H23F2NO4	CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	Pyrethroids	197.4742077
Flucythrinate|C14524	496.1577148	-1	[M+HCOO]-	GBIHOLCMZGAKNG-UHFFFAOYSA-N	C26H23F2NO4	CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	Pyrethroids	197.0839109
Mefenacet|C14525	297.0702988	-1	[M-H]-	XIGAUIHYSDTJHW-UHFFFAOYSA-N	C16H14N2O2S	CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2	Benzothiazoles	169.6290915
Mefenacet|C14525	319.0522988	-1	[M+Na-2H]-	XIGAUIHYSDTJHW-UHFFFAOYSA-N	C16H14N2O2S	CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2	Benzothiazoles	169.0204692
Mefenacet|C14525	343.0757988	-1	[M+HCOO]-	XIGAUIHYSDTJHW-UHFFFAOYSA-N	C16H14N2O2S	CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2	Benzothiazoles	168.4725156
Esprocarb|C14526	264.1427355	-1	[M-H]-	BXEHUCNTIZGSOJ-UHFFFAOYSA-N	C15H23NOS	CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1	Benzene and substituted derivatives	166.362712
Esprocarb|C14526	286.1247355	-1	[M+Na-2H]-	BXEHUCNTIZGSOJ-UHFFFAOYSA-N	C15H23NOS	CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1	Benzene and substituted derivatives	166.902846
Esprocarb|C14526	310.1482355	-1	[M+HCOO]-	BXEHUCNTIZGSOJ-UHFFFAOYSA-N	C15H23NOS	CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1	Benzene and substituted derivatives	167.6062973
Methyl methacrylate|C14527	99.0451296	-1	[M-H]-	VVQNEPGJFQJSBK-UHFFFAOYSA-N	C5H8O2	CC(=C)C(=O)OC	Enoate esters	122.9288978
Methyl methacrylate|C14527	121.0271296	-1	[M+Na-2H]-	VVQNEPGJFQJSBK-UHFFFAOYSA-N	C5H8O2	CC(=C)C(=O)OC	Enoate esters	126.8921847
Methyl methacrylate|C14527	145.0506296	-1	[M+HCOO]-	VVQNEPGJFQJSBK-UHFFFAOYSA-N	C5H8O2	CC(=C)C(=O)OC	Enoate esters	131.2626063
Tetrachlorobisphenol A|C14528	362.9518404	-1	[M-H]-	KYPYTERUKNKOLP-UHFFFAOYSA-N	C15H12Cl4O2	CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl	Bisphenols	154.9909667
Tetrachlorobisphenol A|C14528	384.9338404	-1	[M+Na-2H]-	KYPYTERUKNKOLP-UHFFFAOYSA-N	C15H12Cl4O2	CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl	Bisphenols	154.1584491
Tetrachlorobisphenol A|C14528	408.9573404	-1	[M+HCOO]-	KYPYTERUKNKOLP-UHFFFAOYSA-N	C15H12Cl4O2	CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl	Bisphenols	153.3852171
Dicyclohexyl phthalate|C14529	329.1758095	-1	[M-H]-	VOWAEIGWURALJQ-UHFFFAOYSA-N	C20H26O4	C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3	Benzoic acid esters	178.8050335
Dicyclohexyl phthalate|C14529	351.1578095	-1	[M+Na-2H]-	VOWAEIGWURALJQ-UHFFFAOYSA-N	C20H26O4	C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3	Benzoic acid esters	178.8849168
Dicyclohexyl phthalate|C14529	375.1813095	-1	[M+HCOO]-	VOWAEIGWURALJQ-UHFFFAOYSA-N	C20H26O4	C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3	Benzoic acid esters	179.1063938
2-Hydroxyethyl methacrylate|C14530	129.0556943	-1	[M-H]-	WOBHKFSMXKNTIM-UHFFFAOYSA-N	C6H10O3	CC(=C)C(=O)OCCO	Enoate esters	128.1521792
2-Hydroxyethyl methacrylate|C14530	151.0376943	-1	[M+Na-2H]-	WOBHKFSMXKNTIM-UHFFFAOYSA-N	C6H10O3	CC(=C)C(=O)OCCO	Enoate esters	130.9810327
2-Hydroxyethyl methacrylate|C14530	175.0611943	-1	[M+HCOO]-	WOBHKFSMXKNTIM-UHFFFAOYSA-N	C6H10O3	CC(=C)C(=O)OCCO	Enoate esters	134.1253308
Azomycin|C14531	112.0152264	-1	[M-H]-	YZEUHQHUFTYLPH-UHFFFAOYSA-N	C3H3N3O2	C1=CN=C(N1)[N+](=O)[O-]	Nitroaromatic compounds	116.4398271
Azomycin|C14531	133.9972264	-1	[M+Na-2H]-	YZEUHQHUFTYLPH-UHFFFAOYSA-N	C3H3N3O2	C1=CN=C(N1)[N+](=O)[O-]	Nitroaromatic compounds	118.9852904
Azomycin|C14531	158.0207264	-1	[M+HCOO]-	YZEUHQHUFTYLPH-UHFFFAOYSA-N	C3H3N3O2	C1=CN=C(N1)[N+](=O)[O-]	Nitroaromatic compounds	121.8068303
Fenoprop|C14532	266.9387772	-1	[M-H]-	ZLSWBLPERHFHIS-UHFFFAOYSA-N	C9H7Cl3O3	CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl	2-phenoxypropionic acids	145.3156714
Fenoprop|C14532	288.9207772	-1	[M+Na-2H]-	ZLSWBLPERHFHIS-UHFFFAOYSA-N	C9H7Cl3O3	CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl	2-phenoxypropionic acids	145.7342471
Fenoprop|C14532	312.9442772	-1	[M+HCOO]-	ZLSWBLPERHFHIS-UHFFFAOYSA-N	C9H7Cl3O3	CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl	2-phenoxypropionic acids	146.2814941
1,2,4-Trimethylbenzene|C14533	119.0866005	-1	[M-H]-	GWHJZXXIDMPWGX-UHFFFAOYSA-N	C9H12	CC1=CC(=C(C=C1)C)C	Benzene and substituted derivatives	120.5796186
1,2,4-Trimethylbenzene|C14533	141.0686005	-1	[M+Na-2H]-	GWHJZXXIDMPWGX-UHFFFAOYSA-N	C9H12	CC1=CC(=C(C=C1)C)C	Benzene and substituted derivatives	122.5787343
1,2,4-Trimethylbenzene|C14533	165.0921005	-1	[M+HCOO]-	GWHJZXXIDMPWGX-UHFFFAOYSA-N	C9H12	CC1=CC(=C(C=C1)C)C	Benzene and substituted derivatives	124.8266688
1,2,4,5-Tetramethylbenzene|C14534	133.1022506	-1	[M-H]-	SQNZJJAZBFDUTD-UHFFFAOYSA-N	C10H14	CC1=CC(=C(C=C1C)C)C	Benzene and substituted derivatives	124.2728542
1,2,4,5-Tetramethylbenzene|C14534	155.0842506	-1	[M+Na-2H]-	SQNZJJAZBFDUTD-UHFFFAOYSA-N	C10H14	CC1=CC(=C(C=C1C)C)C	Benzene and substituted derivatives	125.8853232
1,2,4,5-Tetramethylbenzene|C14534	179.1077506	-1	[M+HCOO]-	SQNZJJAZBFDUTD-UHFFFAOYSA-N	C10H14	CC1=CC(=C(C=C1C)C)C	Benzene and substituted derivatives	127.7168158
4-t-Butylbenzoic acid|C14535	177.0920798	-1	[M-H]-	KDVYCTOWXSLNNI-UHFFFAOYSA-N	C11H14O2	CC(C)(C)C1=CC=C(C=C1)C(=O)O	Phenylpropanes	139.3132255
4-t-Butylbenzoic acid|C14535	199.0740798	-1	[M+Na-2H]-	KDVYCTOWXSLNNI-UHFFFAOYSA-N	C11H14O2	CC(C)(C)C1=CC=C(C=C1)C(=O)O	Phenylpropanes	140.1561728
4-t-Butylbenzoic acid|C14535	223.0975798	-1	[M+HCOO]-	KDVYCTOWXSLNNI-UHFFFAOYSA-N	C11H14O2	CC(C)(C)C1=CC=C(C=C1)C(=O)O	Phenylpropanes	141.1638424
Glycitein|C14536	283.0611736	-1	[M-H]-	DXYUAIFZCFRPTH-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	166.5091559
Glycitein|C14536	305.0431736	-1	[M+Na-2H]-	DXYUAIFZCFRPTH-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	165.810921
Glycitein|C14536	329.0666736	-1	[M+HCOO]-	DXYUAIFZCFRPTH-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	165.1752575
Trimethylolpropane triacrylate|C14537	295.1186885	-1	[M-H]-	DAKWPKUUDNSNPN-UHFFFAOYSA-N	C15H20O6	CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	Tricarboxylic acids and derivatives	168.1994039
Trimethylolpropane triacrylate|C14537	317.1006885	-1	[M+Na-2H]-	DAKWPKUUDNSNPN-UHFFFAOYSA-N	C15H20O6	CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	Tricarboxylic acids and derivatives	168.7330467
Trimethylolpropane triacrylate|C14537	341.1241885	-1	[M+HCOO]-	DAKWPKUUDNSNPN-UHFFFAOYSA-N	C15H20O6	CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	Tricarboxylic acids and derivatives	169.4296173
Trimethylolpropane trimethacrylate|C14538	337.1656388	-1	[M-H]-	OKKRPWIIYQTPQF-UHFFFAOYSA-N	C18H26O6	CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C	Tricarboxylic acids and derivatives	183.9169166
Trimethylolpropane trimethacrylate|C14538	359.1476388	-1	[M+Na-2H]-	OKKRPWIIYQTPQF-UHFFFAOYSA-N	C18H26O6	CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C	Tricarboxylic acids and derivatives	184.498701
Trimethylolpropane trimethacrylate|C14538	383.1711388	-1	[M+HCOO]-	OKKRPWIIYQTPQF-UHFFFAOYSA-N	C18H26O6	CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C	Tricarboxylic acids and derivatives	185.2596405
Krm 1657|C14539	925.4240385	-1	[M-H]-	FTVMORDDGZPESV-LMKQCOBJSA-N	C50H62N4O13	CCCN1CCN(CC1)C2=CC3=C(C(=C2)O)NC4=C(O3)C5=NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]6(C(=O)C7=C4C(=C(C(=C7O6)C)O)C5=O)C)OC)C)OC(=O)C)C)O)C)O)C)/C	NA	258.878736
Krm 1657|C14539	947.4060385	-1	[M+Na-2H]-	FTVMORDDGZPESV-LMKQCOBJSA-N	C50H62N4O13	CCCN1CCN(CC1)C2=CC3=C(C(=C2)O)NC4=C(O3)C5=NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]6(C(=O)C7=C4C(=C(C(=C7O6)C)O)C5=O)C)OC)C)OC(=O)C)C)O)C)O)C)/C	NA	265.0290282
Krm 1657|C14539	971.4295385	-1	[M+HCOO]-	FTVMORDDGZPESV-LMKQCOBJSA-N	C50H62N4O13	CCCN1CCN(CC1)C2=CC3=C(C(=C2)O)NC4=C(O3)C5=NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]6(C(=O)C7=C4C(=C(C(=C7O6)C)O)C5=O)C)OC)C)OC(=O)C)C)O)C)O)C)/C	NA	271.7729088
Rifamycin S|C14540	694.2868762	-1	[M-H]-	BTVYFIMKUHNOBZ-ODRIEIDWSA-N	C37H45NO12	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)/C	Macrolactams	255.5341557
Rifamycin S|C14540	716.2688762	-1	[M+Na-2H]-	BTVYFIMKUHNOBZ-ODRIEIDWSA-N	C37H45NO12	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)/C	Macrolactams	259.7542156
Rifamycin S|C14540	740.2923762	-1	[M+HCOO]-	BTVYFIMKUHNOBZ-ODRIEIDWSA-N	C37H45NO12	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)/C	Macrolactams	264.4918161
(R)-4'-Deoxyindenestrol|C14541	249.1284653	-1	[M-H]-	JVJKQJFQEQRNRY-GFCCVEGCSA-N	C18H18O	CCC1=C([C@@H](C2=C1C=CC(=C2)O)C)C3=CC=CC=C3	NA	166.5426734
(R)-4'-Deoxyindenestrol|C14541	271.1104653	-1	[M+Na-2H]-	JVJKQJFQEQRNRY-GFCCVEGCSA-N	C18H18O	CCC1=C([C@@H](C2=C1C=CC(=C2)O)C)C3=CC=CC=C3	NA	165.9808635
(R)-4'-Deoxyindenestrol|C14541	295.1339653	-1	[M+HCOO]-	JVJKQJFQEQRNRY-GFCCVEGCSA-N	C18H18O	CCC1=C([C@@H](C2=C1C=CC(=C2)O)C)C3=CC=CC=C3	NA	165.4871943
(R)-5-Deoxyindenestrol|C14543	249.1284653	-1	[M-H]-	CFWDRXXJJXLZOZ-GFCCVEGCSA-N	C18H18O	CCC1=C([C@@H](C2=CC=CC=C21)C)C3=CC=C(C=C3)O	Indenes and isoindenes	166.5426734
(R)-5-Deoxyindenestrol|C14543	271.1104653	-1	[M+Na-2H]-	CFWDRXXJJXLZOZ-GFCCVEGCSA-N	C18H18O	CCC1=C([C@@H](C2=CC=CC=C21)C)C3=CC=C(C=C3)O	Indenes and isoindenes	165.9808635
(R)-5-Deoxyindenestrol|C14543	295.1339653	-1	[M+HCOO]-	CFWDRXXJJXLZOZ-GFCCVEGCSA-N	C18H18O	CCC1=C([C@@H](C2=CC=CC=C21)C)C3=CC=C(C=C3)O	Indenes and isoindenes	165.4871943
(S)-Indenestrol A|C14545	265.12338	-1	[M-H]-	BBOUFHMHCBZYJJ-NSHDSACASA-N	C18H18O2	CCC1=C([C@H](C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O	Indenes and isoindenes	169.7328268
(S)-Indenestrol A|C14545	287.10538	-1	[M+Na-2H]-	BBOUFHMHCBZYJJ-NSHDSACASA-N	C18H18O2	CCC1=C([C@H](C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O	Indenes and isoindenes	169.213948
(S)-Indenestrol A|C14545	311.12888	-1	[M+HCOO]-	BBOUFHMHCBZYJJ-NSHDSACASA-N	C18H18O2	CCC1=C([C@H](C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O	Indenes and isoindenes	168.7716174
(S)-Indenestrol B|C14547	265.12338	-1	[M-H]-	HJVFIQKBLPQQDY-HNNXBMFYSA-N	C18H18O2	CC[C@H]1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C	Indenes and isoindenes	169.9423086
(S)-Indenestrol B|C14547	287.10538	-1	[M+Na-2H]-	HJVFIQKBLPQQDY-HNNXBMFYSA-N	C18H18O2	CC[C@H]1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C	Indenes and isoindenes	169.5140212
(S)-Indenestrol B|C14547	311.12888	-1	[M+HCOO]-	HJVFIQKBLPQQDY-HNNXBMFYSA-N	C18H18O2	CC[C@H]1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C	Indenes and isoindenes	169.1706656
Triphenylsilanol|C14549	275.0897418	-1	[M-H]-	NLSXASIDNWDYMI-UHFFFAOYSA-N	C18H16OSi	C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O	Benzene and substituted derivatives	151.8424644
Triphenylsilanol|C14549	297.0717418	-1	[M+Na-2H]-	NLSXASIDNWDYMI-UHFFFAOYSA-N	C18H16OSi	C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O	Benzene and substituted derivatives	150.0866398
Triphenylsilanol|C14549	321.0952418	-1	[M+HCOO]-	NLSXASIDNWDYMI-UHFFFAOYSA-N	C18H16OSi	C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O	Benzene and substituted derivatives	148.282851
4-n-Nonylphenol|C14550	219.1754156	-1	[M-H]-	IGFHQQFPSIBGKE-UHFFFAOYSA-N	C15H24O	CCCCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	162.7017752
4-n-Nonylphenol|C14550	241.1574156	-1	[M+Na-2H]-	IGFHQQFPSIBGKE-UHFFFAOYSA-N	C15H24O	CCCCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	163.6130558
4-n-Nonylphenol|C14550	265.1809156	-1	[M+HCOO]-	IGFHQQFPSIBGKE-UHFFFAOYSA-N	C15H24O	CCCCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	164.7362897
Diethylstilbestrol monomethyl ether|C14551	281.1546801	-1	[M-H]-	CKMDPZMWUZDKAI-VHEBQXMUSA-N	C19H22O2	CC/C(=C(/CC)\C1=CC=C(C=C1)OC)/C2=CC=C(C=C2)O	Stilbenes	175.1028675
Diethylstilbestrol monomethyl ether|C14551	303.1366801	-1	[M+Na-2H]-	CKMDPZMWUZDKAI-VHEBQXMUSA-N	C19H22O2	CC/C(=C(/CC)\C1=CC=C(C=C1)OC)/C2=CC=C(C=C2)O	Stilbenes	175.0079133
Diethylstilbestrol monomethyl ether|C14551	327.1601801	-1	[M+HCOO]-	CKMDPZMWUZDKAI-VHEBQXMUSA-N	C19H22O2	CC/C(=C(/CC)\C1=CC=C(C=C1)OC)/C2=CC=C(C=C2)O	Stilbenes	175.0383659
11-Ketoetiocholanolone|C14552	303.196545	-1	[M-H]-	IUNYGQONJQTULL-UKZLPJRTSA-N	C19H28O3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O	Androgens and derivatives	180.6941609
11-Ketoetiocholanolone|C14552	325.178545	-1	[M+Na-2H]-	IUNYGQONJQTULL-UKZLPJRTSA-N	C19H28O3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O	Androgens and derivatives	180.7937769
11-Ketoetiocholanolone|C14552	349.202045	-1	[M+HCOO]-	IUNYGQONJQTULL-UKZLPJRTSA-N	C19H28O3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O	Androgens and derivatives	181.0408059
3alpha,11beta-Dihydroxy-5beta-androstane-17-one|C14553	305.2121951	-1	[M-H]-	PIXFHVWJOVNKQK-DLAZEALESA-N	C19H30O3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O)O	Androgens and derivatives	180.9490761
3alpha,11beta-Dihydroxy-5beta-androstane-17-one|C14553	327.1941951	-1	[M+Na-2H]-	PIXFHVWJOVNKQK-DLAZEALESA-N	C19H30O3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O)O	Androgens and derivatives	181.1406277
3alpha,11beta-Dihydroxy-5beta-androstane-17-one|C14553	351.2176951	-1	[M+HCOO]-	PIXFHVWJOVNKQK-DLAZEALESA-N	C19H30O3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O)O	Androgens and derivatives	181.489401
Deoxycorticosterone acetate|C14554	371.2227598	-1	[M-H]-	VPGRYOFKCNULNK-ACXQXYJUSA-N	C23H32O4	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Gluco/mineralocorticoids, progestogins and derivatives	194.9475935
Deoxycorticosterone acetate|C14554	393.2047598	-1	[M+Na-2H]-	VPGRYOFKCNULNK-ACXQXYJUSA-N	C23H32O4	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Gluco/mineralocorticoids, progestogins and derivatives	195.7000603
Deoxycorticosterone acetate|C14554	417.2282598	-1	[M+HCOO]-	VPGRYOFKCNULNK-ACXQXYJUSA-N	C23H32O4	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Gluco/mineralocorticoids, progestogins and derivatives	196.6789085
11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one|C14555	317.2121951	-1	[M-H]-	UBIBSXMTVJAYTQ-QMNUTNMBSA-N	C20H30O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	185.2069516
11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one|C14555	339.1941951	-1	[M+Na-2H]-	UBIBSXMTVJAYTQ-QMNUTNMBSA-N	C20H30O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	185.4948483
11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one|C14555	363.2176951	-1	[M+HCOO]-	UBIBSXMTVJAYTQ-QMNUTNMBSA-N	C20H30O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	185.9530708
9-Hydroxybenzo[a]pyrene|C14556	267.0815151	-1	[M-H]-	OBBBXCAFTKLFGZ-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=C(C=C5)O)C=C2	Benzopyrenes	167.9105253
9-Hydroxybenzo[a]pyrene|C14556	289.0635151	-1	[M+Na-2H]-	OBBBXCAFTKLFGZ-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=C(C=C5)O)C=C2	Benzopyrenes	166.3080028
9-Hydroxybenzo[a]pyrene|C14556	313.0870151	-1	[M+HCOO]-	OBBBXCAFTKLFGZ-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=C(C=C5)O)C=C2	Benzopyrenes	164.6827521
8-Hydroxybenzo[a]pyrene|C14557	267.0815151	-1	[M-H]-	OWEZWMDNHHTXJU-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5)O)C=C2	Benzopyrenes	168.4407683
8-Hydroxybenzo[a]pyrene|C14557	289.0635151	-1	[M+Na-2H]-	OWEZWMDNHHTXJU-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5)O)C=C2	Benzopyrenes	166.8517874
8-Hydroxybenzo[a]pyrene|C14557	313.0870151	-1	[M+HCOO]-	OWEZWMDNHHTXJU-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5)O)C=C2	Benzopyrenes	165.2424522
7-Hydroxybenzo[a]pyrene|C14558	267.0815151	-1	[M-H]-	CNQAYISXCZTDQX-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5O)C=C2	Benzopyrenes	167.9173484
7-Hydroxybenzo[a]pyrene|C14558	289.0635151	-1	[M+Na-2H]-	CNQAYISXCZTDQX-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5O)C=C2	Benzopyrenes	166.314194
7-Hydroxybenzo[a]pyrene|C14558	313.0870151	-1	[M+HCOO]-	CNQAYISXCZTDQX-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5O)C=C2	Benzopyrenes	164.6882553
5-Hydroxybenzo[a]pyrene|C14559	267.0815151	-1	[M-H]-	ZQOKZAPJXRMEJW-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C(=CC5=CC=CC(=C54)C=C3)O	Benzopyrenes	167.9173484
5-Hydroxybenzo[a]pyrene|C14559	289.0635151	-1	[M+Na-2H]-	ZQOKZAPJXRMEJW-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C(=CC5=CC=CC(=C54)C=C3)O	Benzopyrenes	166.314194
5-Hydroxybenzo[a]pyrene|C14559	313.0870151	-1	[M+HCOO]-	ZQOKZAPJXRMEJW-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C(=CC5=CC=CC(=C54)C=C3)O	Benzopyrenes	164.6882553
4-Hydroxybenzo[a]pyrene|C14560	267.0815151	-1	[M-H]-	URKORCVBWWKYKY-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=CC=CC(=C54)C=C3)O	Benzopyrenes	167.9173484
4-Hydroxybenzo[a]pyrene|C14560	289.0635151	-1	[M+Na-2H]-	URKORCVBWWKYKY-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=CC=CC(=C54)C=C3)O	Benzopyrenes	166.314194
4-Hydroxybenzo[a]pyrene|C14560	313.0870151	-1	[M+HCOO]-	URKORCVBWWKYKY-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=CC=CC(=C54)C=C3)O	Benzopyrenes	164.6882553
2,4,6-Triphenyl-1-hexene|C14561	311.180501	-1	[M-H]-	VTFWGFWAVPVIAA-UHFFFAOYSA-N	C24H24	C=C(CC(CCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3	Lignans, neolignans and related compounds	181.2390862
2,4,6-Triphenyl-1-hexene|C14561	333.162501	-1	[M+Na-2H]-	VTFWGFWAVPVIAA-UHFFFAOYSA-N	C24H24	C=C(CC(CCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3	Lignans, neolignans and related compounds	180.3843825
2,4,6-Triphenyl-1-hexene|C14561	357.186001	-1	[M+HCOO]-	VTFWGFWAVPVIAA-UHFFFAOYSA-N	C24H24	C=C(CC(CCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3	Lignans, neolignans and related compounds	179.6014385
2,4-Diphenyl-1-butene|C14562	207.1179006	-1	[M-H]-	PWSZACWUDDFZMQ-UHFFFAOYSA-N	C16H16	C=C(CCC1=CC=CC=C1)C2=CC=CC=C2	Linear 1,3-diarylpropanoids	151.6825048
2,4-Diphenyl-1-butene|C14562	229.0999006	-1	[M+Na-2H]-	PWSZACWUDDFZMQ-UHFFFAOYSA-N	C16H16	C=C(CCC1=CC=CC=C1)C2=CC=CC=C2	Linear 1,3-diarylpropanoids	151.4497973
2,4-Diphenyl-1-butene|C14562	253.1234006	-1	[M+HCOO]-	PWSZACWUDDFZMQ-UHFFFAOYSA-N	C16H16	C=C(CCC1=CC=CC=C1)C2=CC=CC=C2	Linear 1,3-diarylpropanoids	151.3083202
12-Hydroxybenzo[a]pyrene|C14563	267.0815151	-1	[M-H]-	XWSLTTWKRKWHAT-UHFFFAOYSA-N	C20H12O	C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)O	Benzopyrenes	167.9173484
12-Hydroxybenzo[a]pyrene|C14563	289.0635151	-1	[M+Na-2H]-	XWSLTTWKRKWHAT-UHFFFAOYSA-N	C20H12O	C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)O	Benzopyrenes	166.314194
12-Hydroxybenzo[a]pyrene|C14563	313.0870151	-1	[M+HCOO]-	XWSLTTWKRKWHAT-UHFFFAOYSA-N	C20H12O	C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)O	Benzopyrenes	164.6882553
11-Hydroxybenzo[a]pyrene|C14564	267.0815151	-1	[M-H]-	JATVWVYVLWEYNL-UHFFFAOYSA-N	C20H12O	C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=CC5=CC=C4)O	Benzopyrenes	167.9173484
11-Hydroxybenzo[a]pyrene|C14564	289.0635151	-1	[M+Na-2H]-	JATVWVYVLWEYNL-UHFFFAOYSA-N	C20H12O	C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=CC5=CC=C4)O	Benzopyrenes	166.314194
11-Hydroxybenzo[a]pyrene|C14564	313.0870151	-1	[M+HCOO]-	JATVWVYVLWEYNL-UHFFFAOYSA-N	C20H12O	C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=CC5=CC=C4)O	Benzopyrenes	164.6882553
10-Hydroxybenzo[a]pyrene|C14565	267.0815151	-1	[M-H]-	ANHMWNGBSJFXSA-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C5C(=CC(=C43)C=C2)C=CC=C5O	Benzopyrenes	167.9173484
10-Hydroxybenzo[a]pyrene|C14565	289.0635151	-1	[M+Na-2H]-	ANHMWNGBSJFXSA-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C5C(=CC(=C43)C=C2)C=CC=C5O	Benzopyrenes	166.314194
10-Hydroxybenzo[a]pyrene|C14565	313.0870151	-1	[M+HCOO]-	ANHMWNGBSJFXSA-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C5C(=CC(=C43)C=C2)C=CC=C5O	Benzopyrenes	164.6882553
Diethyl adipate|C14566	201.1132092	-1	[M-H]-	VIZORQUEIQEFRT-UHFFFAOYSA-N	C10H18O4	CCOC(=O)CCCCC(=O)OCC	Fatty acid esters	150.0401123
Diethyl adipate|C14566	223.0952092	-1	[M+Na-2H]-	VIZORQUEIQEFRT-UHFFFAOYSA-N	C10H18O4	CCOC(=O)CCCCC(=O)OCC	Fatty acid esters	151.4049954
Diethyl adipate|C14566	247.1187092	-1	[M+HCOO]-	VIZORQUEIQEFRT-UHFFFAOYSA-N	C10H18O4	CCOC(=O)CCCCC(=O)OCC	Fatty acid esters	152.9921461
Acetyleugenol|C14567	205.0869944	-1	[M-H]-	SCCDQYPEOIRVGX-UHFFFAOYSA-N	C12H14O3	CC(=O)OC1=C(C=C(C=C1)CC=C)OC	Phenol esters	147.6794715
Acetyleugenol|C14567	227.0689944	-1	[M+Na-2H]-	SCCDQYPEOIRVGX-UHFFFAOYSA-N	C12H14O3	CC(=O)OC1=C(C=C(C=C1)CC=C)OC	Phenol esters	148.1719388
Acetyleugenol|C14567	251.0924944	-1	[M+HCOO]-	SCCDQYPEOIRVGX-UHFFFAOYSA-N	C12H14O3	CC(=O)OC1=C(C=C(C=C1)CC=C)OC	Phenol esters	148.8068065
Bromobutide|C14568	310.0811766	-1	[M-H]-	WZDDLAZXUYIVMU-UHFFFAOYSA-N	C15H22BrNO	CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br	Phenylpropanes	169.3658225
Bromobutide|C14568	332.0631766	-1	[M+Na-2H]-	WZDDLAZXUYIVMU-UHFFFAOYSA-N	C15H22BrNO	CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br	Phenylpropanes	170.0513048
Bromobutide|C14568	356.0866766	-1	[M+HCOO]-	WZDDLAZXUYIVMU-UHFFFAOYSA-N	C15H22BrNO	CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br	Phenylpropanes	170.9171015
4,4'-Biphenyldithiol|C14569	217.0150924	-1	[M-H]-	VRPKUXAKHIINGG-UHFFFAOYSA-N	C12H10S2	C1=CC(=CC=C1C2=CC=C(C=C2)S)S	Biphenyls and derivatives	142.8138898
4,4'-Biphenyldithiol|C14569	238.9970924	-1	[M+Na-2H]-	VRPKUXAKHIINGG-UHFFFAOYSA-N	C12H10S2	C1=CC(=CC=C1C2=CC=C(C=C2)S)S	Biphenyls and derivatives	142.8689011
4,4'-Biphenyldithiol|C14569	263.0205924	-1	[M+HCOO]-	VRPKUXAKHIINGG-UHFFFAOYSA-N	C12H10S2	C1=CC(=CC=C1C2=CC=C(C=C2)S)S	Biphenyls and derivatives	143.0269898
Dimethyl adipate|C14570	173.081909	-1	[M-H]-	UDSFAEKRVUSQDD-UHFFFAOYSA-N	C8H14O4	COC(=O)CCCCC(=O)OC	Fatty acid methyl esters	140.5547598
Dimethyl adipate|C14570	195.063909	-1	[M+Na-2H]-	UDSFAEKRVUSQDD-UHFFFAOYSA-N	C8H14O4	COC(=O)CCCCC(=O)OC	Fatty acid methyl esters	142.2725394
Dimethyl adipate|C14570	219.087409	-1	[M+HCOO]-	UDSFAEKRVUSQDD-UHFFFAOYSA-N	C8H14O4	COC(=O)CCCCC(=O)OC	Fatty acid methyl esters	144.2310412
Dimepiperate|C14571	262.1270855	-1	[M-H]-	BWUPSGJXXPATLU-UHFFFAOYSA-N	C15H21NOS	CC(C)(C1=CC=CC=C1)SC(=O)N2CCCCC2	Phenylpropanes	166.0811282
Dimepiperate|C14571	284.1090855	-1	[M+Na-2H]-	BWUPSGJXXPATLU-UHFFFAOYSA-N	C15H21NOS	CC(C)(C1=CC=CC=C1)SC(=O)N2CCCCC2	Phenylpropanes	166.4124409
Dimepiperate|C14571	308.1325855	-1	[M+HCOO]-	BWUPSGJXXPATLU-UHFFFAOYSA-N	C15H21NOS	CC(C)(C1=CC=CC=C1)SC(=O)N2CCCCC2	Phenylpropanes	166.8897522
2-Ethyltoluene|C14572	119.0866005	-1	[M-H]-	HYFLWBNQFMXCPA-UHFFFAOYSA-N	C9H12	CCC1=CC=CC=C1C	Toluenes	124.1263198
2-Ethyltoluene|C14572	141.0686005	-1	[M+Na-2H]-	HYFLWBNQFMXCPA-UHFFFAOYSA-N	C9H12	CCC1=CC=CC=C1C	Toluenes	126.1922119
2-Ethyltoluene|C14572	165.0921005	-1	[M+HCOO]-	HYFLWBNQFMXCPA-UHFFFAOYSA-N	C9H12	CCC1=CC=CC=C1C	Toluenes	128.5130249
3,3',4,4',5-Pentachlorobiphenyl|C14573	322.8760886	-1	[M-H]-	REHONNLQRWTIFF-UHFFFAOYSA-N	C12H5Cl5	C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	127.6623288
3,3',4,4',5-Pentachlorobiphenyl|C14573	344.8580886	-1	[M+Na-2H]-	REHONNLQRWTIFF-UHFFFAOYSA-N	C12H5Cl5	C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	126.6285834
3,3',4,4',5-Pentachlorobiphenyl|C14573	368.8815886	-1	[M+HCOO]-	REHONNLQRWTIFF-UHFFFAOYSA-N	C12H5Cl5	C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	125.6179694
Chlorobenzilate|C14574	323.0246998	-1	[M-H]-	RAPBNVDSDCTNRC-UHFFFAOYSA-N	C16H14Cl2O3	CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O	Diphenylmethanes	168.5266428
Chlorobenzilate|C14574	345.0066998	-1	[M+Na-2H]-	RAPBNVDSDCTNRC-UHFFFAOYSA-N	C16H14Cl2O3	CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O	Diphenylmethanes	168.1586594
Chlorobenzilate|C14574	369.0301998	-1	[M+HCOO]-	RAPBNVDSDCTNRC-UHFFFAOYSA-N	C16H14Cl2O3	CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O	Diphenylmethanes	167.8856009
Di-n-heptyl phthalate|C14575	361.2384098	-1	[M-H]-	JQCXWCOOWVGKMT-UHFFFAOYSA-N	C22H34O4	CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC	Benzoic acid esters	187.0148527
Di-n-heptyl phthalate|C14575	383.2204098	-1	[M+Na-2H]-	JQCXWCOOWVGKMT-UHFFFAOYSA-N	C22H34O4	CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC	Benzoic acid esters	188.2799434
Di-n-heptyl phthalate|C14575	407.2439098	-1	[M+HCOO]-	JQCXWCOOWVGKMT-UHFFFAOYSA-N	C22H34O4	CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC	Benzoic acid esters	189.8113402
6-Hydroxybenzo[a]pyrene|C14576	267.0815151	-1	[M-H]-	MGTMTTGZMPDIQS-UHFFFAOYSA-N	C20H12O	C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=CC=CC(=C54)C=C3	Benzopyrenes	167.9241632
6-Hydroxybenzo[a]pyrene|C14576	289.0635151	-1	[M+Na-2H]-	MGTMTTGZMPDIQS-UHFFFAOYSA-N	C20H12O	C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=CC=CC(=C54)C=C3	Benzopyrenes	166.3203769
6-Hydroxybenzo[a]pyrene|C14576	313.0870151	-1	[M+HCOO]-	MGTMTTGZMPDIQS-UHFFFAOYSA-N	C20H12O	C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=CC=CC(=C54)C=C3	Benzopyrenes	164.69375
Diisooctyl phthalate|C14577	389.26971	-1	[M-H]-	IJFPVINAQGWBRJ-UHFFFAOYSA-N	C24H38O4	CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C	Benzoic acid esters	192.7132888
Diisooctyl phthalate|C14577	411.25171	-1	[M+Na-2H]-	IJFPVINAQGWBRJ-UHFFFAOYSA-N	C24H38O4	CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C	Benzoic acid esters	194.3726678
Diisooctyl phthalate|C14577	435.27521	-1	[M+HCOO]-	IJFPVINAQGWBRJ-UHFFFAOYSA-N	C24H38O4	CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C	Benzoic acid esters	196.338125
Diisodecyl phthalate|C14578	445.3323103	-1	[M-H]-	ZVFDTKUVRCTHQE-UHFFFAOYSA-N	C28H46O4	CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C	Benzoic acid esters	199.7108296
Diisodecyl phthalate|C14578	467.3143103	-1	[M+Na-2H]-	ZVFDTKUVRCTHQE-UHFFFAOYSA-N	C28H46O4	CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C	Benzoic acid esters	202.3942874
Diisodecyl phthalate|C14578	491.3378103	-1	[M+HCOO]-	ZVFDTKUVRCTHQE-UHFFFAOYSA-N	C28H46O4	CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C	Benzoic acid esters	205.4854923
Xylylcarb|C14579	178.0873288	-1	[M-H]-	WCJYTPVNMWIZCG-UHFFFAOYSA-N	C10H13NO2	CC1=C(C=C(C=C1)OC(=O)NC)C	Phenoxy compounds	140.2637218
Xylylcarb|C14579	200.0693288	-1	[M+Na-2H]-	WCJYTPVNMWIZCG-UHFFFAOYSA-N	C10H13NO2	CC1=C(C=C(C=C1)OC(=O)NC)C	Phenoxy compounds	141.1481619
Xylylcarb|C14579	224.0928288	-1	[M+HCOO]-	WCJYTPVNMWIZCG-UHFFFAOYSA-N	C10H13NO2	CC1=C(C=C(C=C1)OC(=O)NC)C	Phenoxy compounds	142.1967338
Isoxathion|C14580	312.0464658	-1	[M-H]-	SDMSCIWHRZJSRN-UHFFFAOYSA-N	C13H16NO4PS	CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2	Aryl thiophosphates	169.168138
Isoxathion|C14580	334.0284658	-1	[M+Na-2H]-	SDMSCIWHRZJSRN-UHFFFAOYSA-N	C13H16NO4PS	CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2	Aryl thiophosphates	168.9346644
Isoxathion|C14580	358.0519658	-1	[M+HCOO]-	SDMSCIWHRZJSRN-UHFFFAOYSA-N	C13H16NO4PS	CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2	Aryl thiophosphates	168.804176
1,3-Diphenylpropane|C14581	195.1179006	-1	[M-H]-	VEAFKIYNHVBNIP-UHFFFAOYSA-N	C15H16	C1=CC=C(C=C1)CCCC2=CC=CC=C2	Linear 1,3-diarylpropanoids	150.5113529
1,3-Diphenylpropane|C14581	217.0999006	-1	[M+Na-2H]-	VEAFKIYNHVBNIP-UHFFFAOYSA-N	C15H16	C1=CC=C(C=C1)CCCC2=CC=CC=C2	Linear 1,3-diarylpropanoids	150.5531734
1,3-Diphenylpropane|C14581	241.1234006	-1	[M+HCOO]-	VEAFKIYNHVBNIP-UHFFFAOYSA-N	C15H16	C1=CC=C(C=C1)CCCC2=CC=CC=C2	Linear 1,3-diarylpropanoids	150.7083807
2,4-Dimethylphenol|C14582	121.065865	-1	[M-H]-	KUFFULVDNCHOFZ-UHFFFAOYSA-N	C8H10O	CC1=CC(=C(C=C1)O)C	Xylenols	121.5824494
2,4-Dimethylphenol|C14582	143.047865	-1	[M+Na-2H]-	KUFFULVDNCHOFZ-UHFFFAOYSA-N	C8H10O	CC1=CC(=C(C=C1)O)C	Xylenols	123.6389901
2,4-Dimethylphenol|C14582	167.071365	-1	[M+HCOO]-	KUFFULVDNCHOFZ-UHFFFAOYSA-N	C8H10O	CC1=CC(=C(C=C1)O)C	Xylenols	125.9453397
1,4-Diethylbenzene|C14583	133.1022506	-1	[M-H]-	DSNHSQKRULAAEI-UHFFFAOYSA-N	C10H14	CCC1=CC=C(C=C1)CC	Benzene and substituted derivatives	132.1767832
1,4-Diethylbenzene|C14583	155.0842506	-1	[M+Na-2H]-	DSNHSQKRULAAEI-UHFFFAOYSA-N	C10H14	CCC1=CC=C(C=C1)CC	Benzene and substituted derivatives	133.8705648
1,4-Diethylbenzene|C14583	179.1077506	-1	[M+HCOO]-	DSNHSQKRULAAEI-UHFFFAOYSA-N	C10H14	CCC1=CC=C(C=C1)CC	Benzene and substituted derivatives	135.7982268
Chlorobenside|C14584	266.9807268	-1	[M-H]-	ZHLKXBJTJHRTTE-UHFFFAOYSA-N	C13H10Cl2S	C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl	Aryl thioethers	145.5744263
Chlorobenside|C14584	288.9627268	-1	[M+Na-2H]-	ZHLKXBJTJHRTTE-UHFFFAOYSA-N	C13H10Cl2S	C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl	Aryl thioethers	144.9833353
Chlorobenside|C14584	312.9862268	-1	[M+HCOO]-	ZHLKXBJTJHRTTE-UHFFFAOYSA-N	C13H10Cl2S	C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl	Aryl thioethers	144.4419343
4-Chlorochalcone|C14585	241.0425427	-1	[M-H]-	ABGIIXRNMHUKII-DHZHZOJOSA-N	C15H11ClO	C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl	Retrochalcones	150.7929773
4-Chlorochalcone|C14585	263.0245427	-1	[M+Na-2H]-	ABGIIXRNMHUKII-DHZHZOJOSA-N	C15H11ClO	C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl	Retrochalcones	150.3374873
4-Chlorochalcone|C14585	287.0480427	-1	[M+HCOO]-	ABGIIXRNMHUKII-DHZHZOJOSA-N	C15H11ClO	C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl	Retrochalcones	149.9566658
6alpha-Methylprogesterone|C14586	327.2329305	-1	[M-H]-	GNFABWAPJFOZSF-KTORGGLSSA-N	C22H32O2	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	190.1132387
6alpha-Methylprogesterone|C14586	349.2149305	-1	[M+Na-2H]-	GNFABWAPJFOZSF-KTORGGLSSA-N	C22H32O2	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	190.5987033
6alpha-Methylprogesterone|C14586	373.2384305	-1	[M+HCOO]-	GNFABWAPJFOZSF-KTORGGLSSA-N	C22H32O2	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	191.2789069
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione|C14587	299.1652448	-1	[M-H]-	ZHOLUHXKCIXGSR-GBHAUCNQSA-N	C19H24O3	C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C)O	Androgens and derivatives	179.3315954
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione|C14587	321.1472448	-1	[M+Na-2H]-	ZHOLUHXKCIXGSR-GBHAUCNQSA-N	C19H24O3	C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C)O	Androgens and derivatives	179.2384648
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione|C14587	345.1707448	-1	[M+HCOO]-	ZHOLUHXKCIXGSR-GBHAUCNQSA-N	C19H24O3	C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C)O	Androgens and derivatives	179.2720985
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one|C14588	301.2172804	-1	[M-H]-	HZWZHWTZLZZBFF-UQYBFTDGSA-N	C20H30O2	C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C	Androgens and derivatives	181.9854707
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one|C14588	323.1992804	-1	[M+Na-2H]-	HZWZHWTZLZZBFF-UQYBFTDGSA-N	C20H30O2	C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C	Androgens and derivatives	182.2031451
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one|C14588	347.2227804	-1	[M+HCOO]-	HZWZHWTZLZZBFF-UQYBFTDGSA-N	C20H30O2	C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C	Androgens and derivatives	182.5804144
1,2-Bis(4-nitrophenyl)ethane|C14589	271.072407	-1	[M-H]-	BSNKHEKTRWNNAC-UHFFFAOYSA-N	C14H12N2O4	C1=CC(=CC=C1CCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	Stilbenes	160.031459
1,2-Bis(4-nitrophenyl)ethane|C14589	293.054407	-1	[M+Na-2H]-	BSNKHEKTRWNNAC-UHFFFAOYSA-N	C14H12N2O4	C1=CC(=CC=C1CCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	Stilbenes	159.1572129
1,2-Bis(4-nitrophenyl)ethane|C14589	317.077907	-1	[M+HCOO]-	BSNKHEKTRWNNAC-UHFFFAOYSA-N	C14H12N2O4	C1=CC(=CC=C1CCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	Stilbenes	158.3272467
Estra-1,3,5(10),6-tetraen-3,17beta-diol|C14590	269.1546801	-1	[M-H]-	VVLCELUSWGWMSW-ZBRFXRBCSA-N	C18H22O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	173.2450015
Estra-1,3,5(10),6-tetraen-3,17beta-diol|C14590	291.1366801	-1	[M+Na-2H]-	VVLCELUSWGWMSW-ZBRFXRBCSA-N	C18H22O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	172.9424695
Estra-1,3,5(10),6-tetraen-3,17beta-diol|C14590	315.1601801	-1	[M+HCOO]-	VVLCELUSWGWMSW-ZBRFXRBCSA-N	C18H22O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	172.7403863
Pyridarone|C14591	194.061114	-1	[M-H]-	LGTULKCVKOMQDR-UHFFFAOYSA-N	C13H9NO	C1=CC=C2C(=C1)C=C(O2)C3=CC=NC=C3	Benzofurans	145.0825017
Pyridarone|C14591	216.043114	-1	[M+Na-2H]-	LGTULKCVKOMQDR-UHFFFAOYSA-N	C13H9NO	C1=CC=C2C(=C1)C=C(O2)C3=CC=NC=C3	Benzofurans	144.6406887
Pyridarone|C14591	240.066614	-1	[M+HCOO]-	LGTULKCVKOMQDR-UHFFFAOYSA-N	C13H9NO	C1=CC=C2C(=C1)C=C(O2)C3=CC=NC=C3	Benzofurans	144.2558424
N-Methyl-N'-nitro-N-nitrosoguanidine|C14592	146.0319391	-1	[M-H]-	VZUNGTLZRAYYDE-UHFFFAOYSA-N	C2H5N5O3	CN(/C(=N/[N+](=O)[O-])/N)N=O	Nitroguanidines	126.6023341
N-Methyl-N'-nitro-N-nitrosoguanidine|C14592	168.0139391	-1	[M+Na-2H]-	VZUNGTLZRAYYDE-UHFFFAOYSA-N	C2H5N5O3	CN(/C(=N/[N+](=O)[O-])/N)N=O	Nitroguanidines	128.9693849
N-Methyl-N'-nitro-N-nitrosoguanidine|C14592	192.0374391	-1	[M+HCOO]-	VZUNGTLZRAYYDE-UHFFFAOYSA-N	C2H5N5O3	CN(/C(=N/[N+](=O)[O-])/N)N=O	Nitroguanidines	131.6016876
Epimestrol|C14593	301.1808949	-1	[M-H]-	UHQGCIIQUZBJAE-RRQVMCLOSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)OC	Estrane steroids	180.1099123
Epimestrol|C14593	323.1628949	-1	[M+Na-2H]-	UHQGCIIQUZBJAE-RRQVMCLOSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)OC	Estrane steroids	180.1092486
Epimestrol|C14593	347.1863949	-1	[M+HCOO]-	UHQGCIIQUZBJAE-RRQVMCLOSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)OC	Estrane steroids	180.2463088
3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one|C14594	349.2384098	-1	[M-H]-	UPTAPIKFKZGAGM-FAIYVORSSA-N	C21H34O4	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	190.5978649
3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one|C14594	371.2204098	-1	[M+Na-2H]-	UPTAPIKFKZGAGM-FAIYVORSSA-N	C21H34O4	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	191.209373
3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one|C14594	395.2439098	-1	[M+HCOO]-	UPTAPIKFKZGAGM-FAIYVORSSA-N	C21H34O4	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O	21-hydroxysteroids	192.0310676
Methylnitrosourea|C14595	102.0308764	-1	[M-H]-	ZRKWMRDKSOPRRS-UHFFFAOYSA-N	C2H5N3O2	CN(C(=O)N)N=O	N-methylnitrosoureas	121.9419776
Methylnitrosourea|C14595	124.0128764	-1	[M+Na-2H]-	ZRKWMRDKSOPRRS-UHFFFAOYSA-N	C2H5N3O2	CN(C(=O)N)N=O	N-methylnitrosoureas	125.9963584
Methylnitrosourea|C14595	148.0363764	-1	[M+HCOO]-	ZRKWMRDKSOPRRS-UHFFFAOYSA-N	C2H5N3O2	CN(C(=O)N)N=O	N-methylnitrosoureas	130.4568119
Ethamoxytriphetol|C14596	418.2387442	-1	[M-H]-	KDYQVUUCWUPJGE-UHFFFAOYSA-N	C27H33NO3	CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O	Stilbenes	207.1041825
Ethamoxytriphetol|C14596	440.2207442	-1	[M+Na-2H]-	KDYQVUUCWUPJGE-UHFFFAOYSA-N	C27H33NO3	CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O	Stilbenes	207.5118024
Ethamoxytriphetol|C14596	464.2442442	-1	[M+HCOO]-	KDYQVUUCWUPJGE-UHFFFAOYSA-N	C27H33NO3	CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O	Stilbenes	208.1212252
2,3-Bis(p-methoxyphenyl)acrylonitrile|C14597	264.1029788	-1	[M-H]-	GGSJIARERFIGST-RVDMUPIBSA-N	C17H15NO2	COC1=CC=C(C=C1)/C=C(\C#N)/C2=CC=C(C=C2)OC	Stilbenes	165.9741172
2,3-Bis(p-methoxyphenyl)acrylonitrile|C14597	286.0849788	-1	[M+Na-2H]-	GGSJIARERFIGST-RVDMUPIBSA-N	C17H15NO2	COC1=CC=C(C=C1)/C=C(\C#N)/C2=CC=C(C=C2)OC	Stilbenes	165.5739356
2,3-Bis(p-methoxyphenyl)acrylonitrile|C14597	310.1084788	-1	[M+HCOO]-	GGSJIARERFIGST-RVDMUPIBSA-N	C17H15NO2	COC1=CC=C(C=C1)/C=C(\C#N)/C2=CC=C(C=C2)OC	Stilbenes	165.2640137
3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione|C14598	347.2227598	-1	[M-H]-	AYEXSTRNLGYBSQ-YOBHSKELSA-N	C21H32O4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	191.3649263
3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione|C14598	369.2047598	-1	[M+Na-2H]-	AYEXSTRNLGYBSQ-YOBHSKELSA-N	C21H32O4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	191.8700985
3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione|C14598	393.2282598	-1	[M+HCOO]-	AYEXSTRNLGYBSQ-YOBHSKELSA-N	C21H32O4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	192.5735768
2,3,3-Triphenylacrylonitrile|C14599	280.1131496	-1	[M-H]-	OPACMJHTQWVSKW-UHFFFAOYSA-N	C21H15N	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N	Stilbenes	168.6073478
2,3,3-Triphenylacrylonitrile|C14599	302.0951496	-1	[M+Na-2H]-	OPACMJHTQWVSKW-UHFFFAOYSA-N	C21H15N	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N	Stilbenes	167.3406418
2,3,3-Triphenylacrylonitrile|C14599	326.1186496	-1	[M+HCOO]-	OPACMJHTQWVSKW-UHFFFAOYSA-N	C21H15N	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C#N	Stilbenes	166.0860133
16alpha-Hydroxytestosterone|C14600	303.196545	-1	[M-H]-	YMCWOAZGWMZGQT-FPNLOETNSA-N	C19H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C	Androgens and derivatives	180.4107595
16alpha-Hydroxytestosterone|C14600	325.178545	-1	[M+Na-2H]-	YMCWOAZGWMZGQT-FPNLOETNSA-N	C19H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C	Androgens and derivatives	180.516364
16alpha-Hydroxytestosterone|C14600	349.202045	-1	[M+HCOO]-	YMCWOAZGWMZGQT-FPNLOETNSA-N	C19H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C	Androgens and derivatives	180.7698538
Methyl methoxyacetate|C14601	103.0400442	-1	[M-H]-	QRMHDGWGLNLHMN-UHFFFAOYSA-N	C4H8O3	COCC(=O)OC	Methyl esters	125.9981251
Methyl methoxyacetate|C14601	125.0220442	-1	[M+Na-2H]-	QRMHDGWGLNLHMN-UHFFFAOYSA-N	C4H8O3	COCC(=O)OC	Methyl esters	130.0278839
Methyl methoxyacetate|C14601	149.0455442	-1	[M+HCOO]-	QRMHDGWGLNLHMN-UHFFFAOYSA-N	C4H8O3	COCC(=O)OC	Methyl esters	134.4698717
3-Hydroxyaminophenol|C14602	124.0403785	-1	[M-H]-	NAKOPKHXTPVJIZ-UHFFFAOYSA-N	C6H7NO2	C1=CC(=CC(=C1)O)NO	N-phenylhydroxylamines	122.1616003
3-Hydroxyaminophenol|C14602	146.0223785	-1	[M+Na-2H]-	NAKOPKHXTPVJIZ-UHFFFAOYSA-N	C6H7NO2	C1=CC(=CC(=C1)O)NO	N-phenylhydroxylamines	124.2534711
3-Hydroxyaminophenol|C14602	170.0458785	-1	[M+HCOO]-	NAKOPKHXTPVJIZ-UHFFFAOYSA-N	C6H7NO2	C1=CC(=CC(=C1)O)NO	N-phenylhydroxylamines	126.5928493
17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate|C14603	397.2747954	-1	[M-H]-	REWKEGSQGOSEES-FNKXXKKYSA-N	C26H38O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@H]35	Steroid esters	192.4419438
17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate|C14603	419.2567954	-1	[M+Na-2H]-	REWKEGSQGOSEES-FNKXXKKYSA-N	C26H38O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@H]35	Steroid esters	193.4105748
17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate|C14603	443.2802954	-1	[M+HCOO]-	REWKEGSQGOSEES-FNKXXKKYSA-N	C26H38O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@H]35	Steroid esters	194.6279714
Aminohydroquinone|C14604	124.0403785	-1	[M-H]-	SBXKRBZKPQBLOD-UHFFFAOYSA-N	C6H7NO2	C1=CC(=C(C=C1O)N)O	Aminohydroquinones	122.3114188
Aminohydroquinone|C14604	146.0223785	-1	[M+Na-2H]-	SBXKRBZKPQBLOD-UHFFFAOYSA-N	C6H7NO2	C1=CC(=C(C=C1O)N)O	Aminohydroquinones	124.4158143
Aminohydroquinone|C14604	170.0458785	-1	[M+HCOO]-	SBXKRBZKPQBLOD-UHFFFAOYSA-N	C6H7NO2	C1=CC(=C(C=C1O)N)O	Aminohydroquinones	126.7688772
Metholone|C14605	303.2329305	-1	[M-H]-	IKXILDNPCZPPRV-RFMGOVQKSA-N	C20H32O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C	Androgens and derivatives	182.2490927
Metholone|C14605	325.2149305	-1	[M+Na-2H]-	IKXILDNPCZPPRV-RFMGOVQKSA-N	C20H32O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C	Androgens and derivatives	182.5660961
Metholone|C14605	349.2384305	-1	[M+HCOO]-	IKXILDNPCZPPRV-RFMGOVQKSA-N	C20H32O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C	Androgens and derivatives	183.0532629
Testosterone decanoate|C14607	441.3373957	-1	[M-H]-	LBERVHLCXUMDOT-MPZZESAYSA-N	C29H46O3	CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	198.367947
Testosterone decanoate|C14607	463.3193957	-1	[M+Na-2H]-	LBERVHLCXUMDOT-MPZZESAYSA-N	C29H46O3	CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	200.4488504
Testosterone decanoate|C14607	487.3428957	-1	[M+HCOO]-	LBERVHLCXUMDOT-MPZZESAYSA-N	C29H46O3	CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	202.886027
3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one|C14608	333.2434952	-1	[M-H]-	HHUZGDMRRLQZIQ-PXWUZWBYSA-N	C21H34O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	189.1202384
3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one|C14608	355.2254952	-1	[M+Na-2H]-	HHUZGDMRRLQZIQ-PXWUZWBYSA-N	C21H34O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	189.6884098
3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one|C14608	379.2489952	-1	[M+HCOO]-	HHUZGDMRRLQZIQ-PXWUZWBYSA-N	C21H34O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	190.460154
3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one|C14609	333.2434952	-1	[M-H]-	LKQDFQLSEHWIRK-UKBVDAKRSA-N	C21H34O3	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	189.2255811
3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one|C14609	355.2254952	-1	[M+Na-2H]-	LKQDFQLSEHWIRK-UKBVDAKRSA-N	C21H34O3	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	189.805613
3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one|C14609	379.2489952	-1	[M+HCOO]-	LKQDFQLSEHWIRK-UKBVDAKRSA-N	C21H34O3	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	190.5903182
1-Chloro-2-(chlorophenylmethyl)benzene|C14611	235.0086558	-1	[M-H]-	YMXAYMSJCVGYEM-UHFFFAOYSA-N	C13H10Cl2	C1=CC=C(C=C1)C(C2=CC=CC=C2Cl)Cl	Diphenylmethanes	141.3773895
1-Chloro-2-(chlorophenylmethyl)benzene|C14611	256.9906558	-1	[M+Na-2H]-	YMXAYMSJCVGYEM-UHFFFAOYSA-N	C13H10Cl2	C1=CC=C(C=C1)C(C2=CC=CC=C2Cl)Cl	Diphenylmethanes	141.0834116
1-Chloro-2-(chlorophenylmethyl)benzene|C14611	281.0141558	-1	[M+HCOO]-	YMXAYMSJCVGYEM-UHFFFAOYSA-N	C13H10Cl2	C1=CC=C(C=C1)C(C2=CC=CC=C2Cl)Cl	Diphenylmethanes	140.8655826
Rubrophen|C14612	379.1186885	-1	[M-H]-	PXKHQWSDWIEGLZ-UHFFFAOYSA-N	C22H20O6	COC1=CC(=C(C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C=CC1=O	Diphenylmethanes	193.2205759
Rubrophen|C14612	401.1006885	-1	[M+Na-2H]-	PXKHQWSDWIEGLZ-UHFFFAOYSA-N	C22H20O6	COC1=CC(=C(C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C=CC1=O	Diphenylmethanes	193.095131
Rubrophen|C14612	425.1241885	-1	[M+HCOO]-	PXKHQWSDWIEGLZ-UHFFFAOYSA-N	C22H20O6	COC1=CC(=C(C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C=CC1=O	Diphenylmethanes	193.1030529
Allenolic acid|C14613	215.0713443	-1	[M-H]-	NHGXZNWPADXVOA-UHFFFAOYSA-N	C13H12O3	C1=CC2=C(C=CC(=C2)O)C=C1CCC(=O)O	Naphthols and derivatives	150.7839856
Allenolic acid|C14613	237.0533443	-1	[M+Na-2H]-	NHGXZNWPADXVOA-UHFFFAOYSA-N	C13H12O3	C1=CC2=C(C=CC(=C2)O)C=C1CCC(=O)O	Naphthols and derivatives	150.7085182
Allenolic acid|C14613	261.0768443	-1	[M+HCOO]-	NHGXZNWPADXVOA-UHFFFAOYSA-N	C13H12O3	C1=CC2=C(C=CC(=C2)O)C=C1CCC(=O)O	Naphthols and derivatives	150.7318516
6-(Pentylthio)purine|C14614	221.0866176	-1	[M-H]-	UDXMVJZRHSMPEJ-UHFFFAOYSA-N	C10H14N4S	CCCCCSC1=NC=NC2=C1NC=N2	6-thiopurines	152.6653829
6-(Pentylthio)purine|C14614	243.0686176	-1	[M+Na-2H]-	UDXMVJZRHSMPEJ-UHFFFAOYSA-N	C10H14N4S	CCCCCSC1=NC=NC2=C1NC=N2	6-thiopurines	153.0659171
6-(Pentylthio)purine|C14614	267.0921176	-1	[M+HCOO]-	UDXMVJZRHSMPEJ-UHFFFAOYSA-N	C10H14N4S	CCCCCSC1=NC=NC2=C1NC=N2	6-thiopurines	153.5999847
17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione|C14615	315.196545	-1	[M-H]-	KYLCHXHHSBPYCB-GECNCUIPSA-N	C20H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C	Androgens and derivatives	184.9891619
17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione|C14615	337.178545	-1	[M+Na-2H]-	KYLCHXHHSBPYCB-GECNCUIPSA-N	C20H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C	Androgens and derivatives	185.1790394
17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione|C14615	361.202045	-1	[M+HCOO]-	KYLCHXHHSBPYCB-GECNCUIPSA-N	C20H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C	Androgens and derivatives	185.5289369
(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol|C14616	339.2340734	-1	[M-H]-	XKASGEXHNLDQIB-ZPPBZJDISA-N	C20H33FO3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F)O	Androgens and derivatives	187.7397276
(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol|C14616	361.2160734	-1	[M+Na-2H]-	XKASGEXHNLDQIB-ZPPBZJDISA-N	C20H33FO3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F)O	Androgens and derivatives	188.2280015
(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol|C14616	385.2395734	-1	[M+HCOO]-	XKASGEXHNLDQIB-ZPPBZJDISA-N	C20H33FO3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F)O	Androgens and derivatives	188.9089898
Chrysoidine free base|C14617	211.0988965	-1	[M-H]-	IWRVPXDHSLTIOC-UHFFFAOYSA-N	C12H12N4	C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N	Azobenzenes	150.9735969
Chrysoidine free base|C14617	233.0808965	-1	[M+Na-2H]-	IWRVPXDHSLTIOC-UHFFFAOYSA-N	C12H12N4	C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N	Azobenzenes	150.8474082
Chrysoidine free base|C14617	257.1043965	-1	[M+HCOO]-	IWRVPXDHSLTIOC-UHFFFAOYSA-N	C12H12N4	C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N	Azobenzenes	150.8018515
6alpha-Fluoroprednisolone|C14618	377.1769524	-1	[M-H]-	MYYIMZRZXIQBGI-HVIRSNARSA-N	C21H27FO5	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O	21-hydroxysteroids	193.1126224
6alpha-Fluoroprednisolone|C14618	399.1589524	-1	[M+Na-2H]-	MYYIMZRZXIQBGI-HVIRSNARSA-N	C21H27FO5	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O	21-hydroxysteroids	193.501717
6alpha-Fluoroprednisolone|C14618	423.1824524	-1	[M+HCOO]-	MYYIMZRZXIQBGI-HVIRSNARSA-N	C21H27FO5	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O	21-hydroxysteroids	194.0797452
o-Chloroacetanilide|C14619	168.0221416	-1	[M-H]-	KNVQTRVKSOEHPU-UHFFFAOYSA-N	C8H8ClNO	CC(=O)NC1=CC=CC=C1Cl	Chlorobenzenes	131.7767979
o-Chloroacetanilide|C14619	190.0041416	-1	[M+Na-2H]-	KNVQTRVKSOEHPU-UHFFFAOYSA-N	C8H8ClNO	CC(=O)NC1=CC=CC=C1Cl	Chlorobenzenes	133.2012974
o-Chloroacetanilide|C14619	214.0276416	-1	[M+HCOO]-	KNVQTRVKSOEHPU-UHFFFAOYSA-N	C8H8ClNO	CC(=O)NC1=CC=CC=C1Cl	Chlorobenzenes	134.8248271
2-Acetamido-6H-dibenzo[b,d]pyran-6-one|C14620	252.0665933	-1	[M-H]-	RCYCXZHAYRTYPO-UHFFFAOYSA-N	C15H11NO3	CC(=O)NC1=CC2=C(C=C1)OC(=O)C3=CC=CC=C32	Coumarins and derivatives	160.4597035
2-Acetamido-6H-dibenzo[b,d]pyran-6-one|C14620	274.0485933	-1	[M+Na-2H]-	RCYCXZHAYRTYPO-UHFFFAOYSA-N	C15H11NO3	CC(=O)NC1=CC2=C(C=C1)OC(=O)C3=CC=CC=C32	Coumarins and derivatives	159.8213055
2-Acetamido-6H-dibenzo[b,d]pyran-6-one|C14620	298.0720933	-1	[M+HCOO]-	RCYCXZHAYRTYPO-UHFFFAOYSA-N	C15H11NO3	CC(=O)NC1=CC2=C(C=C1)OC(=O)C3=CC=CC=C32	Coumarins and derivatives	159.2366624
9-Fluoro-17-methyl-11-oxotestosterone|C14621	333.1871232	-1	[M-H]-	YUMWOIMGKYOLOA-MWTXUKJESA-N	C20H27FO3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C)F	Androgens and derivatives	187.0249794
9-Fluoro-17-methyl-11-oxotestosterone|C14621	355.1691232	-1	[M+Na-2H]-	YUMWOIMGKYOLOA-MWTXUKJESA-N	C20H27FO3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C)F	Androgens and derivatives	187.2054361
9-Fluoro-17-methyl-11-oxotestosterone|C14621	379.1926232	-1	[M+HCOO]-	YUMWOIMGKYOLOA-MWTXUKJESA-N	C20H27FO3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C)F	Androgens and derivatives	187.546633
(E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene|C14622	254.0822434	-1	[M-H]-	PDFBJCRLHMEJQP-NSCUHMNNSA-N	C15H13NO3	COC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]	Stilbenes	158.8403391
(E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene|C14622	276.0642434	-1	[M+Na-2H]-	PDFBJCRLHMEJQP-NSCUHMNNSA-N	C15H13NO3	COC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]	Stilbenes	158.1444641
(E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene|C14622	300.0877434	-1	[M+HCOO]-	PDFBJCRLHMEJQP-NSCUHMNNSA-N	C15H13NO3	COC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]	Stilbenes	157.5066617
6-(Ethylthio)purine|C14623	179.0396673	-1	[M-H]-	XTJLAIOQORFEOI-UHFFFAOYSA-N	C7H8N4S	CCSC1=NC=NC2=C1NC=N2	6-thiopurines	136.5921888
6-(Ethylthio)purine|C14623	201.0216673	-1	[M+Na-2H]-	XTJLAIOQORFEOI-UHFFFAOYSA-N	C7H8N4S	CCSC1=NC=NC2=C1NC=N2	6-thiopurines	137.3710857
6-(Ethylthio)purine|C14623	225.0451673	-1	[M+HCOO]-	XTJLAIOQORFEOI-UHFFFAOYSA-N	C7H8N4S	CCSC1=NC=NC2=C1NC=N2	6-thiopurines	138.2935069
Androstane-3,17-diol dipropionate|C14624	403.2853601	-1	[M-H]-	FWAYUWSHYLKUEY-LFWYWRBCSA-N	C25H40O4	CCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)CC)C)C	Steroid esters	195.1076752
Androstane-3,17-diol dipropionate|C14624	425.2673601	-1	[M+Na-2H]-	FWAYUWSHYLKUEY-LFWYWRBCSA-N	C25H40O4	CCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)CC)C)C	Steroid esters	196.4598319
Androstane-3,17-diol dipropionate|C14624	449.2908601	-1	[M+HCOO]-	FWAYUWSHYLKUEY-LFWYWRBCSA-N	C25H40O4	CCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)CC)C)C	Steroid esters	198.0959288
9alpha-Fluoro-6alpha-methylprednisolone 21-acetate|C14625	433.2031672	-1	[M-H]-	KYVZRGYRHWSJFB-OOACPSMNSA-N	C24H31FO6	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)COC(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	204.0737546
9alpha-Fluoro-6alpha-methylprednisolone 21-acetate|C14625	455.1851672	-1	[M+Na-2H]-	KYVZRGYRHWSJFB-OOACPSMNSA-N	C24H31FO6	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)COC(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	205.1413944
9alpha-Fluoro-6alpha-methylprednisolone 21-acetate|C14625	479.2086672	-1	[M+HCOO]-	KYVZRGYRHWSJFB-OOACPSMNSA-N	C24H31FO6	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)COC(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	206.4668318
2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene|C14626	378.0781324	-1	[M-H]-	JRQFCUCILBFUNR-UHFFFAOYSA-N	C18H19Cl2N3O2	CC1=C(C=CC(=C1)N(CCCl)CCCl)N=NC2=CC=CC=C2C(=O)O	Azobenzenes	176.3820761
2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene|C14626	400.0601324	-1	[M+Na-2H]-	JRQFCUCILBFUNR-UHFFFAOYSA-N	C18H19Cl2N3O2	CC1=C(C=CC(=C1)N(CCCl)CCCl)N=NC2=CC=CC=C2C(=O)O	Azobenzenes	175.5752999
2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene|C14626	424.0836324	-1	[M+HCOO]-	JRQFCUCILBFUNR-UHFFFAOYSA-N	C18H19Cl2N3O2	CC1=C(C=CC(=C1)N(CCCl)CCCl)N=NC2=CC=CC=C2C(=O)O	Azobenzenes	174.832528
14alpha,17beta-Dihydroxyandrost-4-en-3-one|C14627	303.196545	-1	[M-H]-	GLOZYJRFVSVZDB-XNIJUTNWSA-N	C19H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4O)O)C	Androgens and derivatives	180.6271758
14alpha,17beta-Dihydroxyandrost-4-en-3-one|C14627	325.178545	-1	[M+Na-2H]-	GLOZYJRFVSVZDB-XNIJUTNWSA-N	C19H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4O)O)C	Androgens and derivatives	180.7361967
14alpha,17beta-Dihydroxyandrost-4-en-3-one|C14627	349.202045	-1	[M+HCOO]-	GLOZYJRFVSVZDB-XNIJUTNWSA-N	C19H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4O)O)C	Androgens and derivatives	180.9934403
4,5alpha-Dihydro-2-(hydroxymethylene)testosterone|C14628	317.2121951	-1	[M-H]-	DKCLFTBKKHWBQS-CVEXGSQQSA-N	C20H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C	Androgens and derivatives	183.2309731
4,5alpha-Dihydro-2-(hydroxymethylene)testosterone|C14628	339.1941951	-1	[M+Na-2H]-	DKCLFTBKKHWBQS-CVEXGSQQSA-N	C20H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C	Androgens and derivatives	183.4474395
4,5alpha-Dihydro-2-(hydroxymethylene)testosterone|C14628	363.2176951	-1	[M+HCOO]-	DKCLFTBKKHWBQS-CVEXGSQQSA-N	C20H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C	Androgens and derivatives	183.8254962
Fluorometholone 17-acetate|C14629	417.2082526	-1	[M-H]-	YRFXGQHBPBMFHW-SBTZIJSASA-N	C24H31FO5	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	203.503976
Fluorometholone 17-acetate|C14629	439.1902526	-1	[M+Na-2H]-	YRFXGQHBPBMFHW-SBTZIJSASA-N	C24H31FO5	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	204.4292752
Fluorometholone 17-acetate|C14629	463.2137526	-1	[M+HCOO]-	YRFXGQHBPBMFHW-SBTZIJSASA-N	C24H31FO5	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	205.5972876
9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione|C14630	361.2184233	-1	[M-H]-	RWGSFMGQJFCHTC-ORKYMPNQSA-N	C22H31FO3	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)CC4)C)F)O)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	193.9731467
9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione|C14630	383.2004233	-1	[M+Na-2H]-	RWGSFMGQJFCHTC-ORKYMPNQSA-N	C22H31FO3	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)CC4)C)F)O)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	194.5429389
9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione|C14630	407.2239233	-1	[M+HCOO]-	RWGSFMGQJFCHTC-ORKYMPNQSA-N	C22H31FO3	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)CC4)C)F)O)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	195.3179077
5-Androstene-3beta,16alpha-diol|C14631	289.2172804	-1	[M-H]-	CVCDJRPXEWJAAY-UVSUZTNJSA-N	C19H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	178.7271927
5-Androstene-3beta,16alpha-diol|C14631	311.1992804	-1	[M+Na-2H]-	CVCDJRPXEWJAAY-UVSUZTNJSA-N	C19H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	178.9216583
5-Androstene-3beta,16alpha-diol|C14631	335.2227804	-1	[M+HCOO]-	CVCDJRPXEWJAAY-UVSUZTNJSA-N	C19H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	179.271214
6alpha-Methylpregn-4-ene-3,11,20-trione|C14632	341.2121951	-1	[M-H]-	NUSUWEUUEXDJDY-CMYFSFSVSA-N	C22H30O3	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC(=O)[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	191.7843921
6alpha-Methylpregn-4-ene-3,11,20-trione|C14632	363.1941951	-1	[M+Na-2H]-	NUSUWEUUEXDJDY-CMYFSFSVSA-N	C22H30O3	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC(=O)[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	192.2325844
6alpha-Methylpregn-4-ene-3,11,20-trione|C14632	387.2176951	-1	[M+HCOO]-	NUSUWEUUEXDJDY-CMYFSFSVSA-N	C22H30O3	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC(=O)[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	192.8725806
7-Hydroxy-2-acetamidofluorene|C14633	238.0873288	-1	[M-H]-	RAYOKTUAMJNEFH-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)O	Fluorenes	159.8062584
7-Hydroxy-2-acetamidofluorene|C14633	260.0693288	-1	[M+Na-2H]-	RAYOKTUAMJNEFH-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)O	Fluorenes	159.2966086
7-Hydroxy-2-acetamidofluorene|C14633	284.0928288	-1	[M+HCOO]-	RAYOKTUAMJNEFH-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)O	Fluorenes	158.8493477
Methandriol dipropionate|C14634	415.2853601	-1	[M-H]-	YUKFLTKJFMBYJM-QNSWYLPSSA-N	C26H40O4	CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@]4(C)OC(=O)CC)C)C	Steroid esters	200.3716118
Methandriol dipropionate|C14634	437.2673601	-1	[M+Na-2H]-	YUKFLTKJFMBYJM-QNSWYLPSSA-N	C26H40O4	CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@]4(C)OC(=O)CC)C)C	Steroid esters	201.8586523
Methandriol dipropionate|C14634	461.2908601	-1	[M+HCOO]-	YUKFLTKJFMBYJM-QNSWYLPSSA-N	C26H40O4	CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@]4(C)OC(=O)CC)C)C	Steroid esters	203.6442783
16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate|C14635	371.2227598	-1	[M-H]-	YRLVTBXOGJMZNC-QHKUYLHMSA-N	C23H32O4	CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C	Steroid esters	196.280253
16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate|C14635	393.2047598	-1	[M+Na-2H]-	YRLVTBXOGJMZNC-QHKUYLHMSA-N	C23H32O4	CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C	Steroid esters	196.8948067
16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate|C14635	417.2282598	-1	[M+HCOO]-	YRLVTBXOGJMZNC-QHKUYLHMSA-N	C23H32O4	CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C	Steroid esters	197.7227253
9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate|C14636	419.1875171	-1	[M-H]-	ZOCUOMKMBMEYQV-GSLJADNHSA-N	C23H29FO6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	200.8389837
9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate|C14636	441.1695171	-1	[M+Na-2H]-	ZOCUOMKMBMEYQV-GSLJADNHSA-N	C23H29FO6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	201.6871592
9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate|C14636	465.1930171	-1	[M+HCOO]-	ZOCUOMKMBMEYQV-GSLJADNHSA-N	C23H29FO6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	202.7718412
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone|C14637	339.1601594	-1	[M-H]-	RBULKOMEEZXUGR-BIOQOPCMSA-N	C21H24O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3C[C@H]5C4=CC(=O)O5)C	Steroid lactones	189.5945948
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone|C14637	361.1421594	-1	[M+Na-2H]-	RBULKOMEEZXUGR-BIOQOPCMSA-N	C21H24O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3C[C@H]5C4=CC(=O)O5)C	Steroid lactones	189.5463076
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone|C14637	385.1656594	-1	[M+HCOO]-	RBULKOMEEZXUGR-BIOQOPCMSA-N	C21H24O4	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3C[C@H]5C4=CC(=O)O5)C	Steroid lactones	189.6422397
9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione|C14638	395.1875171	-1	[M-H]-	SXQQMCLQCSKJNC-OBYCQNJPSA-N	C21H29FO6	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@H]([C@@]4(C(=O)CO)O)O)C)O)F	21-hydroxysteroids	196.5756371
9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione|C14638	417.1695171	-1	[M+Na-2H]-	SXQQMCLQCSKJNC-OBYCQNJPSA-N	C21H29FO6	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@H]([C@@]4(C(=O)CO)O)O)C)O)F	21-hydroxysteroids	197.0787776
9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione|C14638	441.1930171	-1	[M+HCOO]-	SXQQMCLQCSKJNC-OBYCQNJPSA-N	C21H29FO6	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@H]([C@@]4(C(=O)CO)O)O)C)O)F	21-hydroxysteroids	197.7838559
2-Indanone oxime|C14639	146.061114	-1	[M-H]-	UJLFLOAXKVGYIA-UHFFFAOYSA-N	C9H9NO	C1C(=NO)CC2=CC=CC=C21	Indanes	130.6960988
2-Indanone oxime|C14639	168.043114	-1	[M+Na-2H]-	UJLFLOAXKVGYIA-UHFFFAOYSA-N	C9H9NO	C1C(=NO)CC2=CC=CC=C21	Indanes	131.6026261
2-Indanone oxime|C14639	192.066614	-1	[M+HCOO]-	UJLFLOAXKVGYIA-UHFFFAOYSA-N	C9H9NO	C1C(=NO)CC2=CC=CC=C21	Indanes	132.6626542
Estradiol 17beta-cyclopentylpropionate|C14640	395.2591453	-1	[M-H]-	UOACKFBJUYNSLK-XRKIENNPSA-N	C26H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	Steroid esters	194.4351409
Estradiol 17beta-cyclopentylpropionate|C14640	417.2411453	-1	[M+Na-2H]-	UOACKFBJUYNSLK-XRKIENNPSA-N	C26H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	Steroid esters	195.2241017
Estradiol 17beta-cyclopentylpropionate|C14640	441.2646453	-1	[M+HCOO]-	UOACKFBJUYNSLK-XRKIENNPSA-N	C26H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	Steroid esters	196.2446821
Cholesteryl oleate|C14641	649.5928824	-1	[M-H]-	RJECHNNFRHZQKU-RMUVNZEASA-N	C45H78O2	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C	Cholesteryl esters	214.7300551
Cholesteryl oleate|C14641	671.5748824	-1	[M+Na-2H]-	RJECHNNFRHZQKU-RMUVNZEASA-N	C45H78O2	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C	Cholesteryl esters	221.0843558
Cholesteryl oleate|C14641	695.5983824	-1	[M+HCOO]-	RJECHNNFRHZQKU-RMUVNZEASA-N	C45H78O2	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C	Cholesteryl esters	228.1357344
Melengestrol acetate|C14642	395.2227598	-1	[M-H]-	UDKABVSQKJNZBH-DWNQPYOZSA-N	C25H32O4	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	203.0612736
Melengestrol acetate|C14642	417.2047598	-1	[M+Na-2H]-	UDKABVSQKJNZBH-DWNQPYOZSA-N	C25H32O4	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	203.859132
Melengestrol acetate|C14642	441.2282598	-1	[M+HCOO]-	UDKABVSQKJNZBH-DWNQPYOZSA-N	C25H32O4	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C	Gluco/mineralocorticoids, progestogins and derivatives	204.8880349
Medrysone|C14643	343.2278451	-1	[M-H]-	GZENKSODFLBBHQ-ILSZZQPISA-N	C22H32O3	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	191.8544733
Medrysone|C14643	365.2098451	-1	[M+Na-2H]-	GZENKSODFLBBHQ-ILSZZQPISA-N	C22H32O3	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	192.403316
Medrysone|C14643	389.2333451	-1	[M+HCOO]-	GZENKSODFLBBHQ-ILSZZQPISA-N	C22H32O3	C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	193.1543793
4-Bromophenylthiourea|C14644	228.9440314	-1	[M-H]-	MRVQULNOKCOGHC-UHFFFAOYSA-N	C7H7BrN2S	C1=CC(=CC=C1NC(=S)N)Br	N-phenylthioureas	137.7072569
4-Bromophenylthiourea|C14644	250.9260314	-1	[M+Na-2H]-	MRVQULNOKCOGHC-UHFFFAOYSA-N	C7H7BrN2S	C1=CC(=CC=C1NC(=S)N)Br	N-phenylthioureas	139.2521801
4-Bromophenylthiourea|C14644	274.9495314	-1	[M+HCOO]-	MRVQULNOKCOGHC-UHFFFAOYSA-N	C7H7BrN2S	C1=CC(=CC=C1NC(=S)N)Br	N-phenylthioureas	141.0129749
Estradiol-17-phenylpropionate|C14645	403.2278451	-1	[M-H]-	LQWSQQKTZLDGME-RYIFMDQWSA-N	C27H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=C3C=CC(=C5)O	Steroid esters	199.7725241
Estradiol-17-phenylpropionate|C14645	425.2098451	-1	[M+Na-2H]-	LQWSQQKTZLDGME-RYIFMDQWSA-N	C27H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=C3C=CC(=C5)O	Steroid esters	200.1598951
Estradiol-17-phenylpropionate|C14645	449.2333451	-1	[M+HCOO]-	LQWSQQKTZLDGME-RYIFMDQWSA-N	C27H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=C3C=CC(=C5)O	Steroid esters	200.7426718
Pregna-4,11-diene-3,20-dione|C14646	311.2016304	-1	[M-H]-	XMUAORABVRJUDU-LEKSSAKUSA-N	C21H28O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	20-oxosteroids	186.3186192
Pregna-4,11-diene-3,20-dione|C14646	333.1836304	-1	[M+Na-2H]-	XMUAORABVRJUDU-LEKSSAKUSA-N	C21H28O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	20-oxosteroids	186.5278668
Pregna-4,11-diene-3,20-dione|C14646	357.2071304	-1	[M+HCOO]-	XMUAORABVRJUDU-LEKSSAKUSA-N	C21H28O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	20-oxosteroids	186.9019579
Braxoron|C14647	405.107057	-1	[M-H]-	NWFOHSCPTMLQIH-GHMDXEKNSA-N	C21H27BrO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)Br)C	Gluco/mineralocorticoids, progestogins and derivatives	196.8315654
Braxoron|C14647	427.089057	-1	[M+Na-2H]-	NWFOHSCPTMLQIH-GHMDXEKNSA-N	C21H27BrO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)Br)C	Gluco/mineralocorticoids, progestogins and derivatives	197.619826
Braxoron|C14647	451.112557	-1	[M+HCOO]-	NWFOHSCPTMLQIH-GHMDXEKNSA-N	C21H27BrO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)Br)C	Gluco/mineralocorticoids, progestogins and derivatives	198.6307798
6alpha-Chloro-17-acetoxyprogesterone|C14648	405.1837874	-1	[M-H]-	DCVGANSDLNPXGO-WXLIAARGSA-N	C23H31ClO4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	201.2847197
6alpha-Chloro-17-acetoxyprogesterone|C14648	427.1657874	-1	[M+Na-2H]-	DCVGANSDLNPXGO-WXLIAARGSA-N	C23H31ClO4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	202.1570447
6alpha-Chloro-17-acetoxyprogesterone|C14648	451.1892874	-1	[M+HCOO]-	DCVGANSDLNPXGO-WXLIAARGSA-N	C23H31ClO4	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C	Gluco/mineralocorticoids, progestogins and derivatives	203.2656478
15alpha-Hydroxytestosterone|C14649	303.196545	-1	[M-H]-	KYGUQDTWUBBBSD-MJVYMRHDSA-N	C19H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H](C[C@@H]4O)O)C	Androgens and derivatives	180.4862048
15alpha-Hydroxytestosterone|C14649	325.178545	-1	[M+Na-2H]-	KYGUQDTWUBBBSD-MJVYMRHDSA-N	C19H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H](C[C@@H]4O)O)C	Androgens and derivatives	180.5846057
15alpha-Hydroxytestosterone|C14649	349.202045	-1	[M+HCOO]-	KYGUQDTWUBBBSD-MJVYMRHDSA-N	C19H28O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H](C[C@@H]4O)O)C	Androgens and derivatives	180.8302266
3-Hydroxyestra-1,3,5(10),6-tetraen-17-one|C14650	267.13903	-1	[M-H]-	WTRRIQCGCGCMQA-CBZIJGRNSA-N	C18H20O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	172.6794201
3-Hydroxyestra-1,3,5(10),6-tetraen-17-one|C14650	289.12103	-1	[M+Na-2H]-	WTRRIQCGCGCMQA-CBZIJGRNSA-N	C18H20O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	172.220214
3-Hydroxyestra-1,3,5(10),6-tetraen-17-one|C14650	313.14453	-1	[M+HCOO]-	WTRRIQCGCGCMQA-CBZIJGRNSA-N	C18H20O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O	Estrogens and derivatives	171.8454995
16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate|C14651	385.2020243	-1	[M-H]-	QZHWBQCNOKNTPO-UIHBBMEUSA-N	C23H30O5	CC(=O)OCC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C	Gluco/mineralocorticoids, progestogins and derivatives	197.1954838
16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate|C14651	407.1840243	-1	[M+Na-2H]-	QZHWBQCNOKNTPO-UIHBBMEUSA-N	C23H30O5	CC(=O)OCC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C	Gluco/mineralocorticoids, progestogins and derivatives	197.7848446
16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate|C14651	431.2075243	-1	[M+HCOO]-	QZHWBQCNOKNTPO-UIHBBMEUSA-N	C23H30O5	CC(=O)OCC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C	Gluco/mineralocorticoids, progestogins and derivatives	198.5861854
19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol|C14652	299.2016304	-1	[M-H]-	XSQAQKNJHGGMRV-KXMHTTHWSA-N	C20H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CC[C@H](C4)O	17-hydroxysteroids	182.5264654
19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol|C14652	321.1836304	-1	[M+Na-2H]-	XSQAQKNJHGGMRV-KXMHTTHWSA-N	C20H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CC[C@H](C4)O	17-hydroxysteroids	182.66329
19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol|C14652	345.2071304	-1	[M+HCOO]-	XSQAQKNJHGGMRV-KXMHTTHWSA-N	C20H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CC[C@H](C4)O	17-hydroxysteroids	182.9559664
Descinolone acetonide|C14653	417.2082526	-1	[M-H]-	BSHYASCHOGHGHW-PIQRJGQMSA-N	C24H31FO5	CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC(O2)(C)C	Gluco/mineralocorticoids, progestogins and derivatives	203.8131827
Descinolone acetonide|C14653	439.1902526	-1	[M+Na-2H]-	BSHYASCHOGHGHW-PIQRJGQMSA-N	C24H31FO5	CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC(O2)(C)C	Gluco/mineralocorticoids, progestogins and derivatives	204.6173914
Descinolone acetonide|C14653	463.2137526	-1	[M+HCOO]-	BSHYASCHOGHGHW-PIQRJGQMSA-N	C24H31FO5	CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC(O2)(C)C	Gluco/mineralocorticoids, progestogins and derivatives	205.6537082
12alpha-Hydroxyprogesterone|C14654	329.2121951	-1	[M-H]-	GBYPMNXBNFQGAV-GCOKGBOCSA-N	C21H30O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	188.6893025
12alpha-Hydroxyprogesterone|C14654	351.1941951	-1	[M+Na-2H]-	GBYPMNXBNFQGAV-GCOKGBOCSA-N	C21H30O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	189.0601895
12alpha-Hydroxyprogesterone|C14654	375.2176951	-1	[M+HCOO]-	GBYPMNXBNFQGAV-GCOKGBOCSA-N	C21H30O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	189.614051
17,17-Dimethyl-18-norandrosta-4,13-dien-3-one|C14655	283.2067157	-1	[M-H]-	SPKAUGWCKWXQFM-QSFXBCCZSA-N	C20H28O	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CCC4=C3CCC4(C)C	Oxosteroids	181.54849
17,17-Dimethyl-18-norandrosta-4,13-dien-3-one|C14655	305.1887157	-1	[M+Na-2H]-	SPKAUGWCKWXQFM-QSFXBCCZSA-N	C20H28O	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CCC4=C3CCC4(C)C	Oxosteroids	181.5992371
17,17-Dimethyl-18-norandrosta-4,13-dien-3-one|C14655	329.2122157	-1	[M+HCOO]-	SPKAUGWCKWXQFM-QSFXBCCZSA-N	C20H28O	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CCC4=C3CCC4(C)C	Oxosteroids	181.7925581
3-Hydroxy-2-acetamidofluorene|C14656	238.0873288	-1	[M-H]-	MNPABTKJCQDDNY-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)O	Fluorenes	159.1050117
3-Hydroxy-2-acetamidofluorene|C14656	260.0693288	-1	[M+Na-2H]-	MNPABTKJCQDDNY-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)O	Fluorenes	158.5813868
3-Hydroxy-2-acetamidofluorene|C14656	284.0928288	-1	[M+HCOO]-	MNPABTKJCQDDNY-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)O	Fluorenes	158.11767
2,3-Diphenyl-1-indanone|C14657	281.0971652	-1	[M-H]-	POVRXYLNLVVNGW-UHFFFAOYSA-N	C21H14O	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C32)C4=CC=CC=C4	Stilbenes	170.2552813
2,3-Diphenyl-1-indanone|C14657	303.0791652	-1	[M+Na-2H]-	POVRXYLNLVVNGW-UHFFFAOYSA-N	C21H14O	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C32)C4=CC=CC=C4	Stilbenes	168.8508935
2,3-Diphenyl-1-indanone|C14657	327.1026652	-1	[M+HCOO]-	POVRXYLNLVVNGW-UHFFFAOYSA-N	C21H14O	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C32)C4=CC=CC=C4	Stilbenes	167.4460006
Pregnenolone acetate|C14658	357.2434952	-1	[M-H]-	CRRKVZVYZQXICQ-RJJCNJEVSA-N	C23H34O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	Steroid esters	193.9066511
Pregnenolone acetate|C14658	379.2254952	-1	[M+Na-2H]-	CRRKVZVYZQXICQ-RJJCNJEVSA-N	C23H34O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	Steroid esters	194.6931162
Pregnenolone acetate|C14658	403.2489952	-1	[M+HCOO]-	CRRKVZVYZQXICQ-RJJCNJEVSA-N	C23H34O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	Steroid esters	195.7080805
Carbestrol|C14660	273.1495947	-1	[M-H]-	VJKVHUZOVAWKEB-UHFFFAOYSA-N	C17H22O3	CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC	Anisoles	171.8705861
Carbestrol|C14660	295.1315947	-1	[M+Na-2H]-	VJKVHUZOVAWKEB-UHFFFAOYSA-N	C17H22O3	CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC	Anisoles	172.0651175
Carbestrol|C14660	319.1550947	-1	[M+HCOO]-	VJKVHUZOVAWKEB-UHFFFAOYSA-N	C17H22O3	CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC	Anisoles	172.4059034
3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol|C14661	313.2172804	-1	[M-H]-	NVYBDSYHTNOJSQ-MJCUULBUSA-N	C21H30O2	CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC)C)O	Pregnane steroids	186.8217825
3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol|C14661	335.1992804	-1	[M+Na-2H]-	NVYBDSYHTNOJSQ-MJCUULBUSA-N	C21H30O2	CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC)C)O	Pregnane steroids	187.1352514
3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol|C14661	359.2227804	-1	[M+HCOO]-	NVYBDSYHTNOJSQ-MJCUULBUSA-N	C21H30O2	CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC)C)O	Pregnane steroids	187.6255606
(E)-4-Nitrostilbene|C14662	224.0716787	-1	[M-H]-	ZISCOWXWCHUSMH-VOTSOKGWSA-N	C14H11NO2	C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]	Stilbenes	149.251925
(E)-4-Nitrostilbene|C14662	246.0536787	-1	[M+Na-2H]-	ZISCOWXWCHUSMH-VOTSOKGWSA-N	C14H11NO2	C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]	Stilbenes	148.5814393
(E)-4-Nitrostilbene|C14662	270.0771787	-1	[M+HCOO]-	ZISCOWXWCHUSMH-VOTSOKGWSA-N	C14H11NO2	C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]	Stilbenes	147.960168
Testosterone isocaproate|C14663	385.2747954	-1	[M-H]-	PPYHLSBUTAPNGT-BKWLFHPQSA-N	C25H38O3	CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	195.2381256
Testosterone isocaproate|C14663	407.2567954	-1	[M+Na-2H]-	PPYHLSBUTAPNGT-BKWLFHPQSA-N	C25H38O3	CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	196.3059657
Testosterone isocaproate|C14663	431.2802954	-1	[M+HCOO]-	PPYHLSBUTAPNGT-BKWLFHPQSA-N	C25H38O3	CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	197.6297855
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide|C14664	435.2188173	-1	[M-H]-	TZFZVQNBXVBQDC-JNQJZLCISA-N	C24H33FO6	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F	21-hydroxysteroids	205.5836742
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide|C14664	457.2008173	-1	[M+Na-2H]-	TZFZVQNBXVBQDC-JNQJZLCISA-N	C24H33FO6	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F	21-hydroxysteroids	206.5311325
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide|C14664	481.2243173	-1	[M+HCOO]-	TZFZVQNBXVBQDC-JNQJZLCISA-N	C24H33FO6	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F	21-hydroxysteroids	207.7253236
Oranabol|C14665	317.2121951	-1	[M-H]-	RXXBBHGCAXVBES-XMUHMHRVSA-N	C20H30O3	C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	185.4297396
Oranabol|C14665	339.1941951	-1	[M+Na-2H]-	RXXBBHGCAXVBES-XMUHMHRVSA-N	C20H30O3	C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	185.7132218
Oranabol|C14665	363.2176951	-1	[M+HCOO]-	RXXBBHGCAXVBES-XMUHMHRVSA-N	C20H30O3	C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	186.1666546
1-(4-Methoxyphenyl)-2-phenylethane|C14666	211.1128153	-1	[M-H]-	AFPZIAQJQAQDAQ-UHFFFAOYSA-N	C15H16O	COC1=CC=C(C=C1)CCC2=CC=CC=C2	Stilbenes	153.6610866
1-(4-Methoxyphenyl)-2-phenylethane|C14666	233.0948153	-1	[M+Na-2H]-	AFPZIAQJQAQDAQ-UHFFFAOYSA-N	C15H16O	COC1=CC=C(C=C1)CCC2=CC=CC=C2	Stilbenes	153.5615961
1-(4-Methoxyphenyl)-2-phenylethane|C14666	257.1183153	-1	[M+HCOO]-	AFPZIAQJQAQDAQ-UHFFFAOYSA-N	C15H16O	COC1=CC=C(C=C1)CCC2=CC=CC=C2	Stilbenes	153.5651461
Testosterone phenylpropionate|C14667	419.2591453	-1	[M-H]-	HHSXYDOROIURIP-FEZCWRLCSA-N	C28H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C	Steroid esters	200.3912909
Testosterone phenylpropionate|C14667	441.2411453	-1	[M+Na-2H]-	HHSXYDOROIURIP-FEZCWRLCSA-N	C28H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C	Steroid esters	201.3219284
Testosterone phenylpropionate|C14667	465.2646453	-1	[M+HCOO]-	HHSXYDOROIURIP-FEZCWRLCSA-N	C28H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C	Steroid esters	202.4989861
Cortancyl|C14668	399.1812888	-1	[M-H]-	MOVRKLZUVNCBIP-RFZYENFJSA-N	C23H28O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	198.5831512
Cortancyl|C14668	421.1632888	-1	[M+Na-2H]-	MOVRKLZUVNCBIP-RFZYENFJSA-N	C23H28O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	199.2752451
Cortancyl|C14668	445.1867888	-1	[M+HCOO]-	MOVRKLZUVNCBIP-RFZYENFJSA-N	C23H28O6	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	200.1883224
12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione|C14669	407.1227071	-1	[M-H]-	BJZVIASULZGRCL-YRCLAMMRSA-N	C21H29BrO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H]([C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)Br)C	Gluco/mineralocorticoids, progestogins and derivatives	196.8850025
12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione|C14669	429.1047071	-1	[M+Na-2H]-	BJZVIASULZGRCL-YRCLAMMRSA-N	C21H29BrO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H]([C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)Br)C	Gluco/mineralocorticoids, progestogins and derivatives	197.7556855
12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione|C14669	453.1282071	-1	[M+HCOO]-	BJZVIASULZGRCL-YRCLAMMRSA-N	C21H29BrO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H]([C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)Br)C	Gluco/mineralocorticoids, progestogins and derivatives	198.8575413
17-Ethynyl-10-hydroxy-19-nortestosterone|C14670	313.1808949	-1	[M-H]-	GYRPICHNIDQFOD-RPZLJYRGSA-N	C20H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@]34O	Estrogens and derivatives	184.0052425
17-Ethynyl-10-hydroxy-19-nortestosterone|C14670	335.1628949	-1	[M+Na-2H]-	GYRPICHNIDQFOD-RPZLJYRGSA-N	C20H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@]34O	Estrogens and derivatives	184.0766359
17-Ethynyl-10-hydroxy-19-nortestosterone|C14670	359.1863949	-1	[M+HCOO]-	GYRPICHNIDQFOD-RPZLJYRGSA-N	C20H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@]34O	Estrogens and derivatives	184.2987814
p-Chlorobenzhydrol|C14672	217.0425427	-1	[M-H]-	AJYOOHCNOXWTKJ-UHFFFAOYSA-N	C13H11ClO	C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O	Diphenylmethanes	145.8568784
p-Chlorobenzhydrol|C14672	239.0245427	-1	[M+Na-2H]-	AJYOOHCNOXWTKJ-UHFFFAOYSA-N	C13H11ClO	C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O	Diphenylmethanes	145.7745605
p-Chlorobenzhydrol|C14672	263.0480427	-1	[M+HCOO]-	AJYOOHCNOXWTKJ-UHFFFAOYSA-N	C13H11ClO	C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O	Diphenylmethanes	145.7869238
Cholesta-5,7-dien-3beta-ol benzoate|C14673	487.3581312	-1	[M-H]-	IHOQNBAZWVTKFK-BVBBTSNESA-N	C34H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C	Cholesterols and derivatives	218.0382405
Cholesta-5,7-dien-3beta-ol benzoate|C14673	509.3401312	-1	[M+Na-2H]-	IHOQNBAZWVTKFK-BVBBTSNESA-N	C34H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C	Cholesterols and derivatives	220.5081647
Cholesta-5,7-dien-3beta-ol benzoate|C14673	533.3636312	-1	[M+HCOO]-	IHOQNBAZWVTKFK-BVBBTSNESA-N	C34H48O2	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C	Cholesterols and derivatives	223.3773282
16alpha,17alpha-Dihydroxyprogesterone acetophenide|C14674	447.2540599	-1	[M-H]-	AHBKIEXBQNRDNL-BXXPAUNWSA-N	C29H36O4	CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C6=CC=CC=C6	Gluco/mineralocorticoids, progestogins and derivatives	208.409515
16alpha,17alpha-Dihydroxyprogesterone acetophenide|C14674	469.2360599	-1	[M+Na-2H]-	AHBKIEXBQNRDNL-BXXPAUNWSA-N	C29H36O4	CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C6=CC=CC=C6	Gluco/mineralocorticoids, progestogins and derivatives	209.5710192
16alpha,17alpha-Dihydroxyprogesterone acetophenide|C14674	493.2595599	-1	[M+HCOO]-	AHBKIEXBQNRDNL-BXXPAUNWSA-N	C29H36O4	CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C6=CC=CC=C6	Gluco/mineralocorticoids, progestogins and derivatives	211.0029748
11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate|C14675	387.2176744	-1	[M-H]-	WKQCPUMQBMFPLC-ZWFCQKKLSA-N	C23H32O5	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	196.7691047
11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate|C14675	409.1996744	-1	[M+Na-2H]-	WKQCPUMQBMFPLC-ZWFCQKKLSA-N	C23H32O5	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	197.602391
11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate|C14675	433.2231744	-1	[M+HCOO]-	WKQCPUMQBMFPLC-ZWFCQKKLSA-N	C23H32O5	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C	Gluco/mineralocorticoids, progestogins and derivatives	198.6704925
4-Chloroprogesterone|C14676	347.1783081	-1	[M-H]-	MSWUPHPHYAFBLX-QCGOMIHKSA-N	C21H29ClO2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C	Gluco/mineralocorticoids, progestogins and derivatives	191.5882088
4-Chloroprogesterone|C14676	369.1603081	-1	[M+Na-2H]-	MSWUPHPHYAFBLX-QCGOMIHKSA-N	C21H29ClO2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C	Gluco/mineralocorticoids, progestogins and derivatives	192.0503053
4-Chloroprogesterone|C14676	393.1838081	-1	[M+HCOO]-	MSWUPHPHYAFBLX-QCGOMIHKSA-N	C21H29ClO2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C	Gluco/mineralocorticoids, progestogins and derivatives	192.7040749
1-Dehydroprogesterone|C14677	311.2016304	-1	[M-H]-	QIEPWCSVQYUPIY-LEKSSAKUSA-N	C21H28O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C	Gluco/mineralocorticoids, progestogins and derivatives	186.417791
1-Dehydroprogesterone|C14677	333.1836304	-1	[M+Na-2H]-	QIEPWCSVQYUPIY-LEKSSAKUSA-N	C21H28O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C	Gluco/mineralocorticoids, progestogins and derivatives	186.6132636
1-Dehydroprogesterone|C14677	357.2071304	-1	[M+HCOO]-	QIEPWCSVQYUPIY-LEKSSAKUSA-N	C21H28O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C	Gluco/mineralocorticoids, progestogins and derivatives	186.9723213
5-Hydroxy-2-acetamidofluorene|C14678	238.0873288	-1	[M-H]-	LAMHNIXDQRUHBE-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3O	Fluorenes	159.1050117
5-Hydroxy-2-acetamidofluorene|C14678	260.0693288	-1	[M+Na-2H]-	LAMHNIXDQRUHBE-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3O	Fluorenes	158.5813868
5-Hydroxy-2-acetamidofluorene|C14678	284.0928288	-1	[M+HCOO]-	LAMHNIXDQRUHBE-UHFFFAOYSA-N	C15H13NO2	CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3O	Fluorenes	158.11767
p-Methoxystilbene|C14679	209.0971652	-1	[M-H]-	XWYXLYCDZKRCAD-BQYQJAHWSA-N	C15H14O	COC1=CC=C(C=C1)/C=C/C2=CC=CC=C2	Stilbenes	150.7012968
p-Methoxystilbene|C14679	231.0791652	-1	[M+Na-2H]-	XWYXLYCDZKRCAD-BQYQJAHWSA-N	C15H14O	COC1=CC=C(C=C1)/C=C/C2=CC=CC=C2	Stilbenes	150.4351829
p-Methoxystilbene|C14679	255.1026652	-1	[M+HCOO]-	XWYXLYCDZKRCAD-BQYQJAHWSA-N	C15H14O	COC1=CC=C(C=C1)/C=C/C2=CC=CC=C2	Stilbenes	150.2547953
5beta-Pregnane-3alpha,17alpha,20alpha-triol|C14680	335.2591453	-1	[M-H]-	SCPADBBISMMJAW-UHHUKTEYSA-N	C21H36O3	C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O	Gluco/mineralocorticoids, progestogins and derivatives	189.2543371
5beta-Pregnane-3alpha,17alpha,20alpha-triol|C14680	357.2411453	-1	[M+Na-2H]-	SCPADBBISMMJAW-UHHUKTEYSA-N	C21H36O3	C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O	Gluco/mineralocorticoids, progestogins and derivatives	189.9282692
5beta-Pregnane-3alpha,17alpha,20alpha-triol|C14680	381.2646453	-1	[M+HCOO]-	SCPADBBISMMJAW-UHHUKTEYSA-N	C21H36O3	C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O	Gluco/mineralocorticoids, progestogins and derivatives	190.8167101
16-alpha,17-Epoxypregn-4-ene-3,20-dione|C14681	327.196545	-1	[M-H]-	LHNVKVKZPHUYQO-SRWWVFQWSA-N	C21H28O3	CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C	Gluco/mineralocorticoids, progestogins and derivatives	189.4280648
16-alpha,17-Epoxypregn-4-ene-3,20-dione|C14681	349.178545	-1	[M+Na-2H]-	LHNVKVKZPHUYQO-SRWWVFQWSA-N	C21H28O3	CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C	Gluco/mineralocorticoids, progestogins and derivatives	189.5427455
16-alpha,17-Epoxypregn-4-ene-3,20-dione|C14681	373.202045	-1	[M+HCOO]-	LHNVKVKZPHUYQO-SRWWVFQWSA-N	C21H28O3	CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C	Gluco/mineralocorticoids, progestogins and derivatives	189.8162033
3-Methoxyestra-2,5(10)-dien-17beta-ol|C14682	287.2016304	-1	[M-H]-	XFFZLECPCHQJIR-GFEQUFNTSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CC=C(C4)OC	17-hydroxysteroids	178.5860357
3-Methoxyestra-2,5(10)-dien-17beta-ol|C14682	309.1836304	-1	[M+Na-2H]-	XFFZLECPCHQJIR-GFEQUFNTSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CC=C(C4)OC	17-hydroxysteroids	178.7144509
3-Methoxyestra-2,5(10)-dien-17beta-ol|C14682	333.2071304	-1	[M+HCOO]-	XFFZLECPCHQJIR-GFEQUFNTSA-N	C19H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CC=C(C4)OC	17-hydroxysteroids	178.9915964
17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one|C14684	299.2016304	-1	[M-H]-	BFMZZSBHQOCQFQ-HTDHLNIYSA-N	C20H28O2	C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@]4(C)O)C	Androgens and derivatives	183.3087929
17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one|C14684	321.1836304	-1	[M+Na-2H]-	BFMZZSBHQOCQFQ-HTDHLNIYSA-N	C20H28O2	C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@]4(C)O)C	Androgens and derivatives	183.4101924
17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one|C14684	345.2071304	-1	[M+HCOO]-	BFMZZSBHQOCQFQ-HTDHLNIYSA-N	C20H28O2	C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@]4(C)O)C	Androgens and derivatives	183.6612147
1,2-Dihydrostilbene|C14685	181.1022506	-1	[M-H]-	QWUWMCYKGHVNAV-UHFFFAOYSA-N	C14H14	C1=CC=C(C=C1)CCC2=CC=CC=C2	Stilbenes	143.8530852
1,2-Dihydrostilbene|C14685	203.0842506	-1	[M+Na-2H]-	QWUWMCYKGHVNAV-UHFFFAOYSA-N	C14H14	C1=CC=C(C=C1)CCC2=CC=CC=C2	Stilbenes	143.9007784
1,2-Dihydrostilbene|C14685	227.1077506	-1	[M+HCOO]-	QWUWMCYKGHVNAV-UHFFFAOYSA-N	C14H14	C1=CC=C(C=C1)CCC2=CC=CC=C2	Stilbenes	144.0532383
Dicyclohexylamine|C14686	180.1757499	-1	[M-H]-	XBPCUCUWBYBCDP-UHFFFAOYSA-N	C12H23N	C1CCC(CC1)NC2CCCCC2	Cyclohexylamines	146.9111019
Dicyclohexylamine|C14686	202.1577499	-1	[M+Na-2H]-	XBPCUCUWBYBCDP-UHFFFAOYSA-N	C12H23N	C1CCC(CC1)NC2CCCCC2	Cyclohexylamines	147.5516698
Dicyclohexylamine|C14686	226.1812499	-1	[M+HCOO]-	XBPCUCUWBYBCDP-UHFFFAOYSA-N	C12H23N	C1CCC(CC1)NC2CCCCC2	Cyclohexylamines	148.3410383
2-Ethoxyethanol|C14687	89.06077964	-1	[M-H]-	ZNQVEEAIQZEUHB-UHFFFAOYSA-N	C4H10O2	CCOCCO	Dialkyl ethers	129.8634575
2-Ethoxyethanol|C14687	111.0427796	-1	[M+Na-2H]-	ZNQVEEAIQZEUHB-UHFFFAOYSA-N	C4H10O2	CCOCCO	Dialkyl ethers	134.637725
2-Ethoxyethanol|C14687	135.0662796	-1	[M+HCOO]-	ZNQVEEAIQZEUHB-UHFFFAOYSA-N	C4H10O2	CCOCCO	Dialkyl ethers	139.8893816
Bis(2-chloroethyl)ether|C14688	140.9879203	-1	[M-H]-	ZNSMNVMLTJELDZ-UHFFFAOYSA-N	C4H8Cl2O	C(CCl)OCCCl	Dialkyl ethers	136.0007653
Bis(2-chloroethyl)ether|C14688	162.9699203	-1	[M+Na-2H]-	ZNSMNVMLTJELDZ-UHFFFAOYSA-N	C4H8Cl2O	C(CCl)OCCCl	Dialkyl ethers	140.005908
Bis(2-chloroethyl)ether|C14688	186.9934203	-1	[M+HCOO]-	ZNSMNVMLTJELDZ-UHFFFAOYSA-N	C4H8Cl2O	C(CCl)OCCCl	Dialkyl ethers	144.4242118
Diethylene glycol|C14689	105.0556943	-1	[M-H]-	MTHSVFCYNBDYFN-UHFFFAOYSA-N	C4H10O3	C(COCCO)O	Dialkyl ethers	127.1504597
Diethylene glycol|C14689	127.0376943	-1	[M+Na-2H]-	MTHSVFCYNBDYFN-UHFFFAOYSA-N	C4H10O3	C(COCCO)O	Dialkyl ethers	131.1342114
Diethylene glycol|C14689	151.0611943	-1	[M+HCOO]-	MTHSVFCYNBDYFN-UHFFFAOYSA-N	C4H10O3	C(COCCO)O	Dialkyl ethers	135.5280519
Tetraethylenepentamine|C14690	188.1880459	-1	[M-H]-	FAGUFWYHJQFNRV-UHFFFAOYSA-N	C8H23N5	C(CNCCNCCNCCN)N	Dialkylamines	147.4815682
Tetraethylenepentamine|C14690	210.1700459	-1	[M+Na-2H]-	FAGUFWYHJQFNRV-UHFFFAOYSA-N	C8H23N5	C(CNCCNCCNCCN)N	Dialkylamines	149.1368146
Tetraethylenepentamine|C14690	234.1935459	-1	[M+HCOO]-	FAGUFWYHJQFNRV-UHFFFAOYSA-N	C8H23N5	C(CNCCNCCNCCN)N	Dialkylamines	151.0309429
Triethylamine|C14691	100.1131496	-1	[M-H]-	ZMANZCXQSJIPKH-UHFFFAOYSA-N	C6H15N	CCN(CC)CC	Trialkylamines	129.0353806
Triethylamine|C14691	122.0951496	-1	[M+Na-2H]-	ZMANZCXQSJIPKH-UHFFFAOYSA-N	C6H15N	CCN(CC)CC	Trialkylamines	133.2013585
Triethylamine|C14691	146.1186496	-1	[M+HCOO]-	ZMANZCXQSJIPKH-UHFFFAOYSA-N	C6H15N	CCN(CC)CC	Trialkylamines	137.797988
Chlorodibromomethane|C14692	204.8060519	-1	[M-H]-	GATVIKZLVQHOMN-UHFFFAOYSA-N	CHBr2Cl	C(Cl)(Br)Br	Trihalomethanes	186.379015
Chlorodibromomethane|C14692	226.7880519	-1	[M+Na-2H]-	GATVIKZLVQHOMN-UHFFFAOYSA-N	CHBr2Cl	C(Cl)(Br)Br	Trihalomethanes	193.2513085
Chlorodibromomethane|C14692	250.8115519	-1	[M+HCOO]-	GATVIKZLVQHOMN-UHFFFAOYSA-N	CHBr2Cl	C(Cl)(Br)Br	Trihalomethanes	200.7593148
Butylhydroxytoluene|C14693	219.1754156	-1	[M-H]-	NLZUEZXRPGMBCV-UHFFFAOYSA-N	C15H24O	CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C	Phenylpropanes	156.758367
Butylhydroxytoluene|C14693	241.1574156	-1	[M+Na-2H]-	NLZUEZXRPGMBCV-UHFFFAOYSA-N	C15H24O	CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C	Phenylpropanes	157.1367551
Butylhydroxytoluene|C14693	265.1809156	-1	[M+HCOO]-	NLZUEZXRPGMBCV-UHFFFAOYSA-N	C15H24O	CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C	Phenylpropanes	157.6550893
N-Phenyl-2-naphthylamine|C14694	218.0974995	-1	[M-H]-	KEQFTVQCIQJIQW-UHFFFAOYSA-N	C16H13N	C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	154.9199394
N-Phenyl-2-naphthylamine|C14694	240.0794995	-1	[M+Na-2H]-	KEQFTVQCIQJIQW-UHFFFAOYSA-N	C16H13N	C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	154.01355
N-Phenyl-2-naphthylamine|C14694	264.1029995	-1	[M+HCOO]-	KEQFTVQCIQJIQW-UHFFFAOYSA-N	C16H13N	C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	153.1254018
Nitrilotriacetic acid|C14695	190.0356871	-1	[M-H]-	MGFYIUFZLHCRTH-UHFFFAOYSA-N	C6H9NO6	C(C(=O)O)N(CC(=O)O)CC(=O)O	Alpha amino acids	134.5753046
Nitrilotriacetic acid|C14695	212.0176871	-1	[M+Na-2H]-	MGFYIUFZLHCRTH-UHFFFAOYSA-N	C6H9NO6	C(C(=O)O)N(CC(=O)O)CC(=O)O	Alpha amino acids	135.8725243
Nitrilotriacetic acid|C14695	236.0411871	-1	[M+HCOO]-	MGFYIUFZLHCRTH-UHFFFAOYSA-N	C6H9NO6	C(C(=O)O)N(CC(=O)O)CC(=O)O	Alpha amino acids	137.3564516
1-Nonanol|C14696	143.1441154	-1	[M-H]-	ZWRUINPWMLAQRD-UHFFFAOYSA-N	C9H20O	CCCCCCCCCO	Fatty alcohols	139.0113835
1-Nonanol|C14696	165.1261154	-1	[M+Na-2H]-	ZWRUINPWMLAQRD-UHFFFAOYSA-N	C9H20O	CCCCCCCCCO	Fatty alcohols	141.3039619
1-Nonanol|C14696	189.1496154	-1	[M+HCOO]-	ZWRUINPWMLAQRD-UHFFFAOYSA-N	C9H20O	CCCCCCCCCO	Fatty alcohols	143.8934801
4-Isopentylphenol|C14697	163.1128153	-1	[M-H]-	YSNKZJBCZRIRQO-UHFFFAOYSA-N	C11H16O	CC(C)CCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	139.8432284
4-Isopentylphenol|C14697	185.0948153	-1	[M+Na-2H]-	YSNKZJBCZRIRQO-UHFFFAOYSA-N	C11H16O	CC(C)CCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	141.00237
4-Isopentylphenol|C14697	209.1183153	-1	[M+HCOO]-	YSNKZJBCZRIRQO-UHFFFAOYSA-N	C11H16O	CC(C)CCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	142.3569653
4-n-Heptylphenol|C14698	191.1441154	-1	[M-H]-	KNDDEFBFJLKPFE-UHFFFAOYSA-N	C13H20O	CCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	153.1302428
4-n-Heptylphenol|C14698	213.1261154	-1	[M+Na-2H]-	KNDDEFBFJLKPFE-UHFFFAOYSA-N	C13H20O	CCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	154.1013211
4-n-Heptylphenol|C14698	237.1496154	-1	[M+HCOO]-	KNDDEFBFJLKPFE-UHFFFAOYSA-N	C13H20O	CCCCCCCC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	155.2727483
1-Hydroxychlordene|C14699	350.8476809	-1	[M-H]-	YQWCIPIEEBVRNY-UHFFFAOYSA-N	C10H6Cl6O	C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)O	Secondary alcohols	158.0170026
1-Hydroxychlordene|C14699	372.8296809	-1	[M+Na-2H]-	YQWCIPIEEBVRNY-UHFFFAOYSA-N	C10H6Cl6O	C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)O	Secondary alcohols	158.0459421
1-Hydroxychlordene|C14699	396.8531809	-1	[M+HCOO]-	YQWCIPIEEBVRNY-UHFFFAOYSA-N	C10H6Cl6O	C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)O	Secondary alcohols	158.183779
2-Chloro-1,1,2-trifluoroethyl ethyl ether|C14700	160.9986272	-1	[M-H]-	WOKICPFFJCXEDW-UHFFFAOYSA-N	C4H6ClF3O	CCOC(C(F)Cl)(F)F	Dialkyl ethers	126.5187368
2-Chloro-1,1,2-trifluoroethyl ethyl ether|C14700	182.9806272	-1	[M+Na-2H]-	WOKICPFFJCXEDW-UHFFFAOYSA-N	C4H6ClF3O	CCOC(C(F)Cl)(F)F	Dialkyl ethers	129.2638216
2-Chloro-1,1,2-trifluoroethyl ethyl ether|C14700	207.0041272	-1	[M+HCOO]-	WOKICPFFJCXEDW-UHFFFAOYSA-N	C4H6ClF3O	CCOC(C(F)Cl)(F)F	Dialkyl ethers	132.3111986
Paraquat|C14701	185.1083986	-1	[M-H]-	INFDPOAKFNIJBF-UHFFFAOYSA-N	C12H14N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C	Bipyridines and oligopyridines	149.3696435
Paraquat|C14701	207.0903986	-1	[M+Na-2H]-	INFDPOAKFNIJBF-UHFFFAOYSA-N	C12H14N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C	Bipyridines and oligopyridines	149.7291839
Paraquat|C14701	231.1138986	-1	[M+HCOO]-	INFDPOAKFNIJBF-UHFFFAOYSA-N	C12H14N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C	Bipyridines and oligopyridines	150.2151734
1,2-Dinitrobenzene|C14702	167.0098066	-1	[M-H]-	IZUKQUVSCNEFMJ-UHFFFAOYSA-N	C6H4N2O4	C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]	Nitrobenzenes	123.1176848
1,2-Dinitrobenzene|C14702	188.9918066	-1	[M+Na-2H]-	IZUKQUVSCNEFMJ-UHFFFAOYSA-N	C6H4N2O4	C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]	Nitrobenzenes	123.8256728
1,2-Dinitrobenzene|C14702	213.0153066	-1	[M+HCOO]-	IZUKQUVSCNEFMJ-UHFFFAOYSA-N	C6H4N2O4	C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]	Nitrobenzenes	124.6624648
1,8-Dimethylnaphthalene|C14703	155.0866005	-1	[M-H]-	XAABPYINPXYOLM-UHFFFAOYSA-N	C12H12	CC1=CC=CC2=C1C(=CC=C2)C	Naphthalenes	131.3444403
1,8-Dimethylnaphthalene|C14703	177.0686005	-1	[M+Na-2H]-	XAABPYINPXYOLM-UHFFFAOYSA-N	C12H12	CC1=CC=CC2=C1C(=CC=C2)C	Naphthalenes	131.7961668
1,8-Dimethylnaphthalene|C14703	201.0921005	-1	[M+HCOO]-	XAABPYINPXYOLM-UHFFFAOYSA-N	C12H12	CC1=CC=CC2=C1C(=CC=C2)C	Naphthalenes	132.366392
N-Nitrosodimethylamine|C14704	73.04071286	-1	[M-H]-	UMFJAHHVKNCGLG-UHFFFAOYSA-N	C2H6N2O	CN(C)N=O	Organic N-nitroso compounds	129.7089251
N-Nitrosodimethylamine|C14704	95.02271286	-1	[M+Na-2H]-	UMFJAHHVKNCGLG-UHFFFAOYSA-N	C2H6N2O	CN(C)N=O	Organic N-nitroso compounds	135.5106465
N-Nitrosodimethylamine|C14704	119.0462129	-1	[M+HCOO]-	UMFJAHHVKNCGLG-UHFFFAOYSA-N	C2H6N2O	CN(C)N=O	Organic N-nitroso compounds	141.8699374
1,1,1,2-Tetrachloroethane|C14705	164.8837608	-1	[M-H]-	QVLAWKAXOMEXPM-UHFFFAOYSA-N	C2H2Cl4	C(C(Cl)(Cl)Cl)Cl	Organochlorides	137.4987146
1,1,1,2-Tetrachloroethane|C14705	186.8657608	-1	[M+Na-2H]-	QVLAWKAXOMEXPM-UHFFFAOYSA-N	C2H2Cl4	C(C(Cl)(Cl)Cl)Cl	Organochlorides	142.1846033
1,1,1,2-Tetrachloroethane|C14705	210.8892608	-1	[M+HCOO]-	QVLAWKAXOMEXPM-UHFFFAOYSA-N	C2H2Cl4	C(C(Cl)(Cl)Cl)Cl	Organochlorides	147.3331069
Diethyl sulfate|C14706	153.0226799	-1	[M-H]-	DENRZWYUOJLTMF-UHFFFAOYSA-N	C4H10O4S	CCOS(=O)(=O)OCC	Sulfuric acid diesters	132.3062484
Diethyl sulfate|C14706	175.0046799	-1	[M+Na-2H]-	DENRZWYUOJLTMF-UHFFFAOYSA-N	C4H10O4S	CCOS(=O)(=O)OCC	Sulfuric acid diesters	135.2255697
Diethyl sulfate|C14706	199.0281799	-1	[M+HCOO]-	DENRZWYUOJLTMF-UHFFFAOYSA-N	C4H10O4S	CCOS(=O)(=O)OCC	Sulfuric acid diesters	138.4674762
Bromoform|C14707	248.7555363	-1	[M-H]-	DIKBFYAXUHHXCS-UHFFFAOYSA-N	CHBr3	C(Br)(Br)Br	Trihalomethanes	201.1761022
Bromoform|C14707	270.7375363	-1	[M+Na-2H]-	DIKBFYAXUHHXCS-UHFFFAOYSA-N	CHBr3	C(Br)(Br)Br	Trihalomethanes	208.0462604
Bromoform|C14707	294.7610363	-1	[M+HCOO]-	DIKBFYAXUHHXCS-UHFFFAOYSA-N	CHBr3	C(Br)(Br)Br	Trihalomethanes	215.5486484
Bromodichloromethane|C14708	160.8565675	-1	[M-H]-	FMWLUWPQPKEARP-UHFFFAOYSA-N	CHBrCl2	C(Cl)(Cl)Br	Trihalomethanes	171.4700653
Bromodichloromethane|C14708	182.8385675	-1	[M+Na-2H]-	FMWLUWPQPKEARP-UHFFFAOYSA-N	CHBrCl2	C(Cl)(Cl)Br	Trihalomethanes	178.3392904
Bromodichloromethane|C14708	206.8620675	-1	[M+HCOO]-	FMWLUWPQPKEARP-UHFFFAOYSA-N	CHBrCl2	C(Cl)(Cl)Br	Trihalomethanes	185.8471933
1,1-Dimethylethyl benzoate|C14709	177.0920798	-1	[M-H]-	LYDRKKWPKKEMNZ-UHFFFAOYSA-N	C11H14O2	CC(C)(C)OC(=O)C1=CC=CC=C1	Benzoic acid esters	140.2362214
1,1-Dimethylethyl benzoate|C14709	199.0740798	-1	[M+Na-2H]-	LYDRKKWPKKEMNZ-UHFFFAOYSA-N	C11H14O2	CC(C)(C)OC(=O)C1=CC=CC=C1	Benzoic acid esters	141.1554459
1,1-Dimethylethyl benzoate|C14709	223.0975798	-1	[M+HCOO]-	LYDRKKWPKKEMNZ-UHFFFAOYSA-N	C11H14O2	CC(C)(C)OC(=O)C1=CC=CC=C1	Benzoic acid esters	142.2416363
Isobutyl alcohol|C14710	73.06586502	-1	[M-H]-	ZXEKIIBDNHEJCQ-UHFFFAOYSA-N	C4H10O	CC(C)CO	Primary alcohols	134.480715
Isobutyl alcohol|C14710	95.04786502	-1	[M+Na-2H]-	ZXEKIIBDNHEJCQ-UHFFFAOYSA-N	C4H10O	CC(C)CO	Primary alcohols	140.1555259
Isobutyl alcohol|C14710	119.071365	-1	[M+HCOO]-	ZXEKIIBDNHEJCQ-UHFFFAOYSA-N	C4H10O	CC(C)CO	Primary alcohols	146.3847508
Nickel chloride|C14711	126.8657483	-1	[M-H]-	QMMRZOWCJAIUJA-UHFFFAOYSA-L	Cl2Ni	[Cl-].[Cl-].[Ni+2]	NA	374.2962965
Nickel chloride|C14711	148.8477483	-1	[M+Na-2H]-	QMMRZOWCJAIUJA-UHFFFAOYSA-L	Cl2Ni	[Cl-].[Cl-].[Ni+2]	NA	386.4359703
Nickel chloride|C14711	172.8712483	-1	[M+HCOO]-	QMMRZOWCJAIUJA-UHFFFAOYSA-L	Cl2Ni	[Cl-].[Cl-].[Ni+2]	NA	399.6315157
2,5-Dichloroaniline|C14712	159.9726046	-1	[M-H]-	AVYGCQXNNJPXSS-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1Cl)N)Cl	Dichlorobenzenes	124.5987113
2,5-Dichloroaniline|C14712	181.9546046	-1	[M+Na-2H]-	AVYGCQXNNJPXSS-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1Cl)N)Cl	Dichlorobenzenes	126.6810185
2,5-Dichloroaniline|C14712	205.9781046	-1	[M+HCOO]-	AVYGCQXNNJPXSS-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1Cl)N)Cl	Dichlorobenzenes	129.0125457
2,4-Dinitroaniline|C14713	182.0207057	-1	[M-H]-	LXQOQPGNCGEELI-UHFFFAOYSA-N	C6H5N3O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N	Dinitroanilines	130.0774533
2,4-Dinitroaniline|C14713	204.0027057	-1	[M+Na-2H]-	LXQOQPGNCGEELI-UHFFFAOYSA-N	C6H5N3O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N	Dinitroanilines	130.6508492
2,4-Dinitroaniline|C14713	228.0262057	-1	[M+HCOO]-	LXQOQPGNCGEELI-UHFFFAOYSA-N	C6H5N3O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N	Dinitroanilines	131.346872
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane|C14714	316.9463611	-1	[M-H]-	SMFZKOLFXRQOIX-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC(=C1)Cl)C(C2=CC=C(C=C2)Cl)C(Cl)Cl	Diphenylmethanes	146.9776936
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane|C14714	338.9283611	-1	[M+Na-2H]-	SMFZKOLFXRQOIX-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC(=C1)Cl)C(C2=CC=C(C=C2)Cl)C(Cl)Cl	Diphenylmethanes	146.2878647
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane|C14714	362.9518611	-1	[M+HCOO]-	SMFZKOLFXRQOIX-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC(=C1)Cl)C(C2=CC=C(C=C2)Cl)C(Cl)Cl	Diphenylmethanes	145.6568802
4-Chloro-3,5-dimethylphenol|C14715	155.0268927	-1	[M-H]-	OSDLLIBGSJNGJE-UHFFFAOYSA-N	C8H9ClO	CC1=CC(=CC(=C1Cl)C)O	Meta cresols	124.6511526
4-Chloro-3,5-dimethylphenol|C14715	177.0088927	-1	[M+Na-2H]-	OSDLLIBGSJNGJE-UHFFFAOYSA-N	C8H9ClO	CC1=CC(=CC(=C1Cl)C)O	Meta cresols	126.2823571
4-Chloro-3,5-dimethylphenol|C14715	201.0323927	-1	[M+HCOO]-	OSDLLIBGSJNGJE-UHFFFAOYSA-N	C8H9ClO	CC1=CC(=CC(=C1Cl)C)O	Meta cresols	128.1295298
2-Ethylhexyl-4-hydroxybenzoate|C14716	249.1495947	-1	[M-H]-	VTIMKVIDORQQFA-UHFFFAOYSA-N	C15H22O3	CCCCC(CC)COC(=O)C1=CC=C(C=C1)O	p-Hydroxybenzoic acid alkyl esters	163.9168684
2-Ethylhexyl-4-hydroxybenzoate|C14716	271.1315947	-1	[M+Na-2H]-	VTIMKVIDORQQFA-UHFFFAOYSA-N	C15H22O3	CCCCC(CC)COC(=O)C1=CC=C(C=C1)O	p-Hydroxybenzoic acid alkyl esters	164.5563213
2-Ethylhexyl-4-hydroxybenzoate|C14716	295.1550947	-1	[M+HCOO]-	VTIMKVIDORQQFA-UHFFFAOYSA-N	C15H22O3	CCCCC(CC)COC(=O)C1=CC=C(C=C1)O	p-Hydroxybenzoic acid alkyl esters	165.3727297
15-Deoxy-Delta12,14-PGJ2|C14717	315.196545	-1	[M-H]-	VHRUMKCAEVRUBK-GODQJPCRSA-N	C20H28O3	CCCCC/C=C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O	Prostaglandins and related compounds	184.7431095
15-Deoxy-Delta12,14-PGJ2|C14717	337.178545	-1	[M+Na-2H]-	VHRUMKCAEVRUBK-GODQJPCRSA-N	C20H28O3	CCCCC/C=C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O	Prostaglandins and related compounds	185.8888819
15-Deoxy-Delta12,14-PGJ2|C14717	361.202045	-1	[M+HCOO]-	VHRUMKCAEVRUBK-GODQJPCRSA-N	C20H28O3	CCCCC/C=C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O	Prostaglandins and related compounds	187.3004269
Heptyl p-hydroxybenzoate|C14718	235.1339447	-1	[M-H]-	ZTJORNVITHUQJA-UHFFFAOYSA-N	C14H20O3	CCCCCCCOC(=O)C1=CC=C(C=C1)O	p-Hydroxybenzoic acid alkyl esters	160.4245747
Heptyl p-hydroxybenzoate|C14718	257.1159447	-1	[M+Na-2H]-	ZTJORNVITHUQJA-UHFFFAOYSA-N	C14H20O3	CCCCCCCOC(=O)C1=CC=C(C=C1)O	p-Hydroxybenzoic acid alkyl esters	161.0671816
Heptyl p-hydroxybenzoate|C14718	281.1394447	-1	[M+HCOO]-	ZTJORNVITHUQJA-UHFFFAOYSA-N	C14H20O3	CCCCCCCOC(=O)C1=CC=C(C=C1)O	p-Hydroxybenzoic acid alkyl esters	161.8833218
Methallenestrilphenol|C14719	271.1339447	-1	[M-H]-	OKLBSPJQRWHBMY-UHFFFAOYSA-N	C17H20O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)O)C(C)(C)C(=O)O	Naphthols and derivatives	170.0755681
Methallenestrilphenol|C14719	293.1159447	-1	[M+Na-2H]-	OKLBSPJQRWHBMY-UHFFFAOYSA-N	C17H20O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)O)C(C)(C)C(=O)O	Naphthols and derivatives	170.0776931
Methallenestrilphenol|C14719	317.1394447	-1	[M+HCOO]-	OKLBSPJQRWHBMY-UHFFFAOYSA-N	C17H20O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)O)C(C)(C)C(=O)O	Naphthols and derivatives	170.2054635
4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin|C14720	295.0975591	-1	[M-H]-	OFVOGSOIXOYRRC-UHFFFAOYSA-N	C18H16O4	CCC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC	Hydroxyisoflavonoids	173.8427591
4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin|C14720	317.0795591	-1	[M+Na-2H]-	OFVOGSOIXOYRRC-UHFFFAOYSA-N	C18H16O4	CCC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC	Hydroxyisoflavonoids	173.2419632
4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin|C14720	341.1030591	-1	[M+HCOO]-	OFVOGSOIXOYRRC-UHFFFAOYSA-N	C18H16O4	CCC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC	Hydroxyisoflavonoids	172.7195454
34a-Deoxy-rifamycin W|C14721	638.297047	-1	[M-H]-	VFGOUSMZKMNRLA-CVQHHNHTSA-N	C35H45NO10	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)/C)/C	Macrolactams	257.6996434
34a-Deoxy-rifamycin W|C14721	660.279047	-1	[M+Na-2H]-	VFGOUSMZKMNRLA-CVQHHNHTSA-N	C35H45NO10	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)/C)/C	Macrolactams	262.0285632
34a-Deoxy-rifamycin W|C14721	684.302547	-1	[M+HCOO]-	VFGOUSMZKMNRLA-CVQHHNHTSA-N	C35H45NO10	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)/C)/C	Macrolactams	266.9018819
Rifamycin W-hemiacetal|C14722	652.2763115	-1	[M-H]-	NCODPHFFVLKXKM-UIYPQIFSSA-N	C35H43NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC4O)C)O)/C)/C	Naphthoquinones	259.7369542
Rifamycin W-hemiacetal|C14722	674.2583115	-1	[M+Na-2H]-	NCODPHFFVLKXKM-UIYPQIFSSA-N	C35H43NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC4O)C)O)/C)/C	Naphthoquinones	263.9654971
Rifamycin W-hemiacetal|C14722	698.2818115	-1	[M+HCOO]-	NCODPHFFVLKXKM-UIYPQIFSSA-N	C35H43NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC4O)C)O)/C)/C	Naphthoquinones	268.7266138
Rifamycin Z|C14723	650.2606615	-1	[M-H]-	OPAMTDKYMHWYPP-HSEBVMCKSA-N	C35H41NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC4=O)C)O)/C)/C	Naphthoquinones	260.6129832
Rifamycin Z|C14723	672.2426615	-1	[M+Na-2H]-	OPAMTDKYMHWYPP-HSEBVMCKSA-N	C35H41NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC4=O)C)O)/C)/C	Naphthoquinones	264.718387
Rifamycin Z|C14723	696.2661615	-1	[M+HCOO]-	OPAMTDKYMHWYPP-HSEBVMCKSA-N	C35H41NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC4=O)C)O)/C)/C	Naphthoquinones	269.3459128
Demethyl-desacetyl-rifamycin S|C14724	638.2606615	-1	[M-H]-	VCKBLTRSSYIXLX-ONLQGICSSA-N	C34H41NO11	CC1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)O)C)O)C)/C	Naphthofurans	245.7898903
Demethyl-desacetyl-rifamycin S|C14724	660.2426615	-1	[M+Na-2H]-	VCKBLTRSSYIXLX-ONLQGICSSA-N	C34H41NO11	CC1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)O)C)O)C)/C	Naphthofurans	249.2692003
Demethyl-desacetyl-rifamycin S|C14724	684.2661615	-1	[M+HCOO]-	VCKBLTRSSYIXLX-ONLQGICSSA-N	C34H41NO11	CC1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)O)C)O)C)/C	Naphthofurans	253.2138508
27-O-Demethyl-25-O-desacetylrifamycin SV|C14725	640.2763115	-1	[M-H]-	SZBBSPYCRZEOIN-JBVOWMGNSA-N	C34H43NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)C)O)O)/C	Naphthofurans	246.4246382
27-O-Demethyl-25-O-desacetylrifamycin SV|C14725	662.2583115	-1	[M+Na-2H]-	SZBBSPYCRZEOIN-JBVOWMGNSA-N	C34H43NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)C)O)O)/C	Naphthofurans	250.0005893
27-O-Demethyl-25-O-desacetylrifamycin SV|C14725	686.2818115	-1	[M+HCOO]-	SZBBSPYCRZEOIN-JBVOWMGNSA-N	C34H43NO11	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)C)O)O)/C	Naphthofurans	254.0507995
2,2',3,3',4',5,5'-Heptachloro-4-biphenylol|C14726	406.7930585	-1	[M-H]-	NMAGXCAAKZMNOI-UHFFFAOYSA-N	C12H3Cl7O	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	114.2640528
2,2',3,3',4',5,5'-Heptachloro-4-biphenylol|C14726	428.7750585	-1	[M+Na-2H]-	NMAGXCAAKZMNOI-UHFFFAOYSA-N	C12H3Cl7O	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	112.7925133
2,2',3,3',4',5,5'-Heptachloro-4-biphenylol|C14726	452.7985585	-1	[M+HCOO]-	NMAGXCAAKZMNOI-UHFFFAOYSA-N	C12H3Cl7O	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	111.3246821
27-O-Demethylrifamycin SV|C14727	682.2868762	-1	[M-H]-	OBIXNJCNRZELPA-KAZKCIAPSA-N	C36H45NO12	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)O)O)/C	Naphthofurans	253.7110351
27-O-Demethylrifamycin SV|C14727	704.2688762	-1	[M+Na-2H]-	OBIXNJCNRZELPA-KAZKCIAPSA-N	C36H45NO12	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)O)O)/C	Naphthofurans	257.7808372
27-O-Demethylrifamycin SV|C14727	728.2923762	-1	[M+HCOO]-	OBIXNJCNRZELPA-KAZKCIAPSA-N	C36H45NO12	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)O)O)/C	Naphthofurans	262.3592181
2,2',3,3',4',5-Hexachloro-4-biphenylol|C14728	372.8320309	-1	[M-H]-	GBRSRHQBVBUJCF-UHFFFAOYSA-N	C12H4Cl6O	C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	125.8486196
2,2',3,3',4',5-Hexachloro-4-biphenylol|C14728	394.8140309	-1	[M+Na-2H]-	GBRSRHQBVBUJCF-UHFFFAOYSA-N	C12H4Cl6O	C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	124.6124884
2,2',3,3',4',5-Hexachloro-4-biphenylol|C14728	418.8375309	-1	[M+HCOO]-	GBRSRHQBVBUJCF-UHFFFAOYSA-N	C12H4Cl6O	C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	123.3924157
2',3,3',4',5-Pentachloro-4-biphenylol|C14729	338.8710032	-1	[M-H]-	YICLFMBHTHJFHZ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl)Cl)Cl	NA	133.9023582
2',3,3',4',5-Pentachloro-4-biphenylol|C14729	360.8530032	-1	[M+Na-2H]-	YICLFMBHTHJFHZ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl)Cl)Cl	NA	132.9103551
2',3,3',4',5-Pentachloro-4-biphenylol|C14729	384.8765032	-1	[M+HCOO]-	YICLFMBHTHJFHZ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl)Cl)Cl	NA	131.9484768
2,2',3,4',5,5'-Hexachloro-4-biphenylol|C14730	372.8320309	-1	[M-H]-	KVRQWFNZIYFJRU-UHFFFAOYSA-N	C12H4Cl6O	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)O)Cl	Polychlorinated biphenyls	125.8546028
2,2',3,4',5,5'-Hexachloro-4-biphenylol|C14730	394.8140309	-1	[M+Na-2H]-	KVRQWFNZIYFJRU-UHFFFAOYSA-N	C12H4Cl6O	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)O)Cl	Polychlorinated biphenyls	124.6190714
2,2',3,4',5,5'-Hexachloro-4-biphenylol|C14730	418.8375309	-1	[M+HCOO]-	KVRQWFNZIYFJRU-UHFFFAOYSA-N	C12H4Cl6O	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)O)Cl	Polychlorinated biphenyls	123.3996473
16alpha-Bromo-17beta-estradiol|C14731	349.0808423	-1	[M-H]-	ICCJJRSEGGYXMX-ZXXIGWHRSA-N	C18H23BrO2	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)Br)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	180.6249439
16alpha-Bromo-17beta-estradiol|C14731	371.0628423	-1	[M+Na-2H]-	ICCJJRSEGGYXMX-ZXXIGWHRSA-N	C18H23BrO2	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)Br)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	180.7652088
16alpha-Bromo-17beta-estradiol|C14731	395.0863423	-1	[M+HCOO]-	ICCJJRSEGGYXMX-ZXXIGWHRSA-N	C18H23BrO2	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)Br)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	181.0551983
5-OxoETE|C14732	317.2121951	-1	[M-H]-	MEASLHGILYBXFO-XTDASVJISA-N	C20H30O3	CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O	Long-chain fatty acids	184.9305388
5-OxoETE|C14732	339.1941951	-1	[M+Na-2H]-	MEASLHGILYBXFO-XTDASVJISA-N	C20H30O3	CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O	Long-chain fatty acids	186.6330623
5-OxoETE|C14732	363.2176951	-1	[M+HCOO]-	MEASLHGILYBXFO-XTDASVJISA-N	C20H30O3	CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O	Long-chain fatty acids	188.6597233
2',3',4',5'-Tetrachloro-3-biphenylol|C14733	304.9099756	-1	[M-H]-	FNSUIQQZIUKGPW-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=CC(=C1)O)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	137.8766271
2',3',4',5'-Tetrachloro-3-biphenylol|C14733	326.8919756	-1	[M+Na-2H]-	FNSUIQQZIUKGPW-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=CC(=C1)O)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	137.1248635
2',3',4',5'-Tetrachloro-3-biphenylol|C14733	350.9154756	-1	[M+HCOO]-	FNSUIQQZIUKGPW-UHFFFAOYSA-N	C12H6Cl4O	C1=CC(=CC(=C1)O)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	Polychlorinated biphenyls	136.4166766
2',5'-Dichloro-3-biphenylol|C14734	236.9879203	-1	[M-H]-	MRRLNQOPCMALNK-UHFFFAOYSA-N	C12H8Cl2O	C1=CC(=CC(=C1)O)C2=C(C=CC(=C2)Cl)Cl	Polychlorinated biphenyls	139.3844514
2',5'-Dichloro-3-biphenylol|C14734	258.9699203	-1	[M+Na-2H]-	MRRLNQOPCMALNK-UHFFFAOYSA-N	C12H8Cl2O	C1=CC(=CC(=C1)O)C2=C(C=CC(=C2)Cl)Cl	Polychlorinated biphenyls	139.1007855
2',5'-Dichloro-3-biphenylol|C14734	282.9934203	-1	[M+HCOO]-	MRRLNQOPCMALNK-UHFFFAOYSA-N	C12H8Cl2O	C1=CC(=CC(=C1)O)C2=C(C=CC(=C2)Cl)Cl	Polychlorinated biphenyls	138.8890875
2',5'-Dichloro-2-biphenylol|C14736	236.9879203	-1	[M-H]-	LKDWVOYFEVHMEJ-UHFFFAOYSA-N	C12H8Cl2O	C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)O	Polychlorinated biphenyls	139.3955112
2',5'-Dichloro-2-biphenylol|C14736	258.9699203	-1	[M+Na-2H]-	LKDWVOYFEVHMEJ-UHFFFAOYSA-N	C12H8Cl2O	C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)O	Polychlorinated biphenyls	139.111191
2',5'-Dichloro-2-biphenylol|C14736	282.9934203	-1	[M+HCOO]-	LKDWVOYFEVHMEJ-UHFFFAOYSA-N	C12H8Cl2O	C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)O	Polychlorinated biphenyls	138.8987816
4,3',5'-Trichloro-4'-biphenol|C14737	270.9489479	-1	[M-H]-	OICMUGIRBDYVOV-UHFFFAOYSA-N	C12H7Cl3O	C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl	Polychlorinated biphenyls	141.1922785
4,3',5'-Trichloro-4'-biphenol|C14737	292.9309479	-1	[M+Na-2H]-	OICMUGIRBDYVOV-UHFFFAOYSA-N	C12H7Cl3O	C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl	Polychlorinated biphenyls	140.6822064
4,3',5'-Trichloro-4'-biphenol|C14737	316.9544479	-1	[M+HCOO]-	OICMUGIRBDYVOV-UHFFFAOYSA-N	C12H7Cl3O	C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl	Polychlorinated biphenyls	140.2320863
Indanestrol|C14738	267.13903	-1	[M-H]-	UVOBXMBJOYYZST-UHFFFAOYSA-N	C18H20O2	CCC1C(C(C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O	Indanes	171.2750094
Indanestrol|C14738	289.12103	-1	[M+Na-2H]-	UVOBXMBJOYYZST-UHFFFAOYSA-N	C18H20O2	CCC1C(C(C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O	Indanes	171.0300571
Indanestrol|C14738	313.14453	-1	[M+HCOO]-	UVOBXMBJOYYZST-UHFFFAOYSA-N	C18H20O2	CCC1C(C(C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O	Indanes	170.8885195
alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol|C14739	299.1288593	-1	[M-H]-	BMZDNFTWCWJBFC-BUHFOSPRSA-N	C18H20O4	CC/C(=C(/CC)\C1=CC(=C(C=C1)O)O)/C2=CC(=C(C=C2)O)O	NA	175.248968
alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol|C14739	321.1108593	-1	[M+Na-2H]-	BMZDNFTWCWJBFC-BUHFOSPRSA-N	C18H20O4	CC/C(=C(/CC)\C1=CC(=C(C=C1)O)O)/C2=CC(=C(C=C2)O)O	NA	175.145829
alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol|C14739	345.1343593	-1	[M+HCOO]-	BMZDNFTWCWJBFC-BUHFOSPRSA-N	C18H20O4	CC/C(=C(/CC)\C1=CC(=C(C=C1)O)O)/C2=CC(=C(C=C2)O)O	NA	175.167527
alpha,alpha'-Diethyl-3,4,4'-stilbenetriol|C14740	283.1339447	-1	[M-H]-	MOVGOKPAVPTKIV-FOCLMDBBSA-N	C18H20O3	CC/C(=C(/CC)\C1=CC(=C(C=C1)O)O)/C2=CC=C(C=C2)O	Stilbenes	172.6804714
alpha,alpha'-Diethyl-3,4,4'-stilbenetriol|C14740	305.1159447	-1	[M+Na-2H]-	MOVGOKPAVPTKIV-FOCLMDBBSA-N	C18H20O3	CC/C(=C(/CC)\C1=CC(=C(C=C1)O)O)/C2=CC=C(C=C2)O	Stilbenes	172.5362901
alpha,alpha'-Diethyl-3,4,4'-stilbenetriol|C14740	329.1394447	-1	[M+HCOO]-	MOVGOKPAVPTKIV-FOCLMDBBSA-N	C18H20O3	CC/C(=C(/CC)\C1=CC(=C(C=C1)O)O)/C2=CC=C(C=C2)O	Stilbenes	172.5103573
4-Isopropyl-3-methylphenol|C14741	149.0971652	-1	[M-H]-	IJALWSVNUBBQRA-UHFFFAOYSA-N	C10H14O	CC1=C(C=CC(=C1)O)C(C)C	Cumenes	133.0089273
4-Isopropyl-3-methylphenol|C14741	171.0791652	-1	[M+Na-2H]-	IJALWSVNUBBQRA-UHFFFAOYSA-N	C10H14O	CC1=C(C=CC(=C1)O)C(C)C	Cumenes	134.4462766
4-Isopropyl-3-methylphenol|C14741	195.1026652	-1	[M+HCOO]-	IJALWSVNUBBQRA-UHFFFAOYSA-N	C10H14O	CC1=C(C=CC(=C1)O)C(C)C	Cumenes	136.0918478
N-Nitrosodiphenylamine|C14742	197.072013	-1	[M-H]-	UBUCNCOMADRQHX-UHFFFAOYSA-N	C12H10N2O	C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O	Phenylhydrazines	143.7301855
N-Nitrosodiphenylamine|C14742	219.054013	-1	[M+Na-2H]-	UBUCNCOMADRQHX-UHFFFAOYSA-N	C12H10N2O	C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O	Phenylhydrazines	143.5420073
N-Nitrosodiphenylamine|C14742	243.077513	-1	[M+HCOO]-	UBUCNCOMADRQHX-UHFFFAOYSA-N	C12H10N2O	C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O	Phenylhydrazines	143.4210676
Isophorone|C14743	137.0971652	-1	[M-H]-	HJOVHMDZYOCNQW-UHFFFAOYSA-N	C9H14O	CC1=CC(=O)CC(C1)(C)C	Cyclohexenones	129.4125678
Isophorone|C14743	159.0791652	-1	[M+Na-2H]-	HJOVHMDZYOCNQW-UHFFFAOYSA-N	C9H14O	CC1=CC(=O)CC(C1)(C)C	Cyclohexenones	131.2905994
Isophorone|C14743	183.1026652	-1	[M+HCOO]-	HJOVHMDZYOCNQW-UHFFFAOYSA-N	C9H14O	CC1=CC(=O)CC(C1)(C)C	Cyclohexenones	133.4089635
Dacthal|C14744	328.8947194	-1	[M-H]-	NPOJQCVWMSKXDN-UHFFFAOYSA-N	C10H6Cl4O4	COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl	p-Phthalate esters	153.6064386
Dacthal|C14744	350.8767194	-1	[M+Na-2H]-	NPOJQCVWMSKXDN-UHFFFAOYSA-N	C10H6Cl4O4	COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl	p-Phthalate esters	153.6180889
Dacthal|C14744	374.9002194	-1	[M+HCOO]-	NPOJQCVWMSKXDN-UHFFFAOYSA-N	C10H6Cl4O4	COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl	p-Phthalate esters	153.7404276
Zindoxifene|C14745	350.1397583	-1	[M-H]-	KSZGVNZSUJHOJA-UHFFFAOYSA-N	C21H21NO4	CCN1C2=C(C=C(C=C2)OC(=O)C)C(=C1C3=CC=C(C=C3)OC(=O)C)C	2-phenylindoles	189.1494383
Zindoxifene|C14745	372.1217583	-1	[M+Na-2H]-	KSZGVNZSUJHOJA-UHFFFAOYSA-N	C21H21NO4	CCN1C2=C(C=C(C=C2)OC(=O)C)C(=C1C3=CC=C(C=C3)OC(=O)C)C	2-phenylindoles	188.8146197
Zindoxifene|C14745	396.1452583	-1	[M+HCOO]-	KSZGVNZSUJHOJA-UHFFFAOYSA-N	C21H21NO4	CCN1C2=C(C=C(C=C2)OC(=O)C)C(=C1C3=CC=C(C=C3)OC(=O)C)C	2-phenylindoles	188.5978527
Chlordimeform|C14746	195.0694262	-1	[M-H]-	STUSTWKEFDQFFZ-UHFFFAOYSA-N	C10H13ClN2	CC1=C(C=CC(=C1)Cl)N=CN(C)C	Chlorobenzenes	143.3672532
Chlordimeform|C14746	217.0514262	-1	[M+Na-2H]-	STUSTWKEFDQFFZ-UHFFFAOYSA-N	C10H13ClN2	CC1=C(C=CC(=C1)Cl)N=CN(C)C	Chlorobenzenes	144.4013031
Chlordimeform|C14746	241.0749262	-1	[M+HCOO]-	STUSTWKEFDQFFZ-UHFFFAOYSA-N	C10H13ClN2	CC1=C(C=CC(=C1)Cl)N=CN(C)C	Chlorobenzenes	145.6158599
2,2'-Bisphenol F|C14747	199.0764297	-1	[M-H]-	MQCPOLNSJCWPGT-UHFFFAOYSA-N	C13H12O2	C1=CC=C(C(=C1)CC2=CC=CC=C2O)O	Diphenylmethanes	144.1604758
2,2'-Bisphenol F|C14747	221.0584297	-1	[M+Na-2H]-	MQCPOLNSJCWPGT-UHFFFAOYSA-N	C13H12O2	C1=CC=C(C(=C1)CC2=CC=CC=C2O)O	Diphenylmethanes	144.0247873
2,2'-Bisphenol F|C14747	245.0819297	-1	[M+HCOO]-	MQCPOLNSJCWPGT-UHFFFAOYSA-N	C13H12O2	C1=CC=C(C(=C1)CC2=CC=CC=C2O)O	Diphenylmethanes	143.9755197
20-HETE|C14748	319.2278451	-1	[M-H]-	NNDIXBJHNLFJJP-DTLRTWKJSA-N	C20H32O3	C(CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CCO	Long-chain fatty acids	185.1994921
20-HETE|C14748	341.2098451	-1	[M+Na-2H]-	NNDIXBJHNLFJJP-DTLRTWKJSA-N	C20H32O3	C(CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CCO	Long-chain fatty acids	187.0099289
20-HETE|C14748	365.2333451	-1	[M+HCOO]-	NNDIXBJHNLFJJP-DTLRTWKJSA-N	C20H32O3	C(CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CCO	Long-chain fatty acids	189.1560703
19(S)-HETE|C14749	319.2278451	-1	[M-H]-	XFUXZHQUWPFWPR-DZBJBCEBSA-N	C20H32O3	C[C@@H](CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	185.0666179
19(S)-HETE|C14749	341.2098451	-1	[M+Na-2H]-	XFUXZHQUWPFWPR-DZBJBCEBSA-N	C20H32O3	C[C@@H](CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	186.859722
19(S)-HETE|C14749	365.2333451	-1	[M+HCOO]-	XFUXZHQUWPFWPR-DZBJBCEBSA-N	C20H32O3	C[C@@H](CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	188.9864428
alpha-Zearalenol|C14750	319.1550741	-1	[M-H]-	FPQFYIAXQDXNOR-QDKLYSGJSA-N	C18H24O5	C[C@H]1CCC[C@@H](CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O)O	Macrolides and analogues	183.5438226
alpha-Zearalenol|C14750	341.1370741	-1	[M+Na-2H]-	FPQFYIAXQDXNOR-QDKLYSGJSA-N	C18H24O5	C[C@H]1CCC[C@@H](CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O)O	Macrolides and analogues	183.9999456
alpha-Zearalenol|C14750	365.1605741	-1	[M+HCOO]-	FPQFYIAXQDXNOR-QDKLYSGJSA-N	C18H24O5	C[C@H]1CCC[C@@H](CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O)O	Macrolides and analogues	184.6461413
alpha-Zearalanol|C14752	321.1707241	-1	[M-H]-	DWTTZBARDOXEAM-GXTWGEPZSA-N	C18H26O5	C[C@H]1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O	Macrolides and analogues	185.0026789
alpha-Zearalanol|C14752	343.1527241	-1	[M+Na-2H]-	DWTTZBARDOXEAM-GXTWGEPZSA-N	C18H26O5	C[C@H]1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O	Macrolides and analogues	185.4993322
alpha-Zearalanol|C14752	367.1762241	-1	[M+HCOO]-	DWTTZBARDOXEAM-GXTWGEPZSA-N	C18H26O5	C[C@H]1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O	Macrolides and analogues	186.1911556
Zearalanone|C14754	319.1550741	-1	[M-H]-	APJDQUGPCJRQRJ-LBPRGKRZSA-N	C18H24O5	C[C@H]1CCCC(=O)CCCCCC2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	184.3787359
Zearalanone|C14754	341.1370741	-1	[M+Na-2H]-	APJDQUGPCJRQRJ-LBPRGKRZSA-N	C18H24O5	C[C@H]1CCCC(=O)CCCCCC2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	184.8327562
Zearalanone|C14754	365.1605741	-1	[M+HCOO]-	APJDQUGPCJRQRJ-LBPRGKRZSA-N	C18H24O5	C[C@H]1CCCC(=O)CCCCCC2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	185.4766983
2-Chloro-4-biphenylol|C14755	203.0268927	-1	[M-H]-	MXORDJXBRHNWBE-UHFFFAOYSA-N	C12H9ClO	C1=CC=C(C=C1)C2=C(C=C(C=C2)O)Cl	Chlorinated biphenyls	139.0614247
2-Chloro-4-biphenylol|C14755	225.0088927	-1	[M+Na-2H]-	MXORDJXBRHNWBE-UHFFFAOYSA-N	C12H9ClO	C1=CC=C(C=C1)C2=C(C=C(C=C2)O)Cl	Chlorinated biphenyls	139.0069011
2-Chloro-4-biphenylol|C14755	249.0323927	-1	[M+HCOO]-	MXORDJXBRHNWBE-UHFFFAOYSA-N	C12H9ClO	C1=CC=C(C=C1)C2=C(C=C(C=C2)O)Cl	Chlorinated biphenyls	139.0405088
2,2',3,6,6'-Pentachloro-4-biphenylol|C14756	338.8710032	-1	[M-H]-	WSDQWYJHILVUQZ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C(=C1)Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl	NA	132.9554267
2,2',3,6,6'-Pentachloro-4-biphenylol|C14756	360.8530032	-1	[M+Na-2H]-	WSDQWYJHILVUQZ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C(=C1)Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl	NA	131.9605952
2,2',3,6,6'-Pentachloro-4-biphenylol|C14756	384.8765032	-1	[M+HCOO]-	WSDQWYJHILVUQZ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C(=C1)Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl	NA	130.9946303
Moxestrol|C14757	325.1808949	-1	[M-H]-	MTMZZIPTQITGCY-OLGWUGKESA-N	C21H26O3	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O)OC	Estrogens and derivatives	187.3289665
Moxestrol|C14757	347.1628949	-1	[M+Na-2H]-	MTMZZIPTQITGCY-OLGWUGKESA-N	C21H26O3	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O)OC	Estrogens and derivatives	187.3633789
Moxestrol|C14757	371.1863949	-1	[M+HCOO]-	MTMZZIPTQITGCY-OLGWUGKESA-N	C21H26O3	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O)OC	Estrogens and derivatives	187.5473077
ICI 164384|C14758	524.4108951	-1	[M-H]-	BVVFOLSZMQVDKV-KXQIQQEYSA-N	C34H55NO3	CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O	Estrogens and derivatives	215.8241562
ICI 164384|C14758	546.3928951	-1	[M+Na-2H]-	BVVFOLSZMQVDKV-KXQIQQEYSA-N	C34H55NO3	CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O	Estrogens and derivatives	219.4762597
ICI 164384|C14758	570.4163951	-1	[M+HCOO]-	BVVFOLSZMQVDKV-KXQIQQEYSA-N	C34H55NO3	CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O	Estrogens and derivatives	223.6308967
4,4'-Diaminodiphenyl ether|C14759	199.0876631	-1	[M-H]-	HLBLWEWZXPIGSM-UHFFFAOYSA-N	C12H12N2O	C1=CC(=CC=C1N)OC2=CC=C(C=C2)N	Diphenylethers	148.2853551
4,4'-Diaminodiphenyl ether|C14759	221.0696631	-1	[M+Na-2H]-	HLBLWEWZXPIGSM-UHFFFAOYSA-N	C12H12N2O	C1=CC(=CC=C1N)OC2=CC=C(C=C2)N	Diphenylethers	148.4235299
4,4'-Diaminodiphenyl ether|C14759	245.0931631	-1	[M+HCOO]-	HLBLWEWZXPIGSM-UHFFFAOYSA-N	C12H12N2O	C1=CC(=CC=C1N)OC2=CC=C(C=C2)N	Diphenylethers	148.6636297
Amaranth|C14760	602.9195905	-1	[M-H]-	VOBHRQFELWTZFS-DXVNCNPQSA-K	C20H11N2Na3O10S3	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3\C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]	NA	196.3819654
Amaranth|C14760	624.9015905	-1	[M+Na-2H]-	VOBHRQFELWTZFS-DXVNCNPQSA-K	C20H11N2Na3O10S3	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3\C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]	NA	196.9497281
Amaranth|C14760	648.9250905	-1	[M+HCOO]-	VOBHRQFELWTZFS-DXVNCNPQSA-K	C20H11N2Na3O10S3	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3\C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]	NA	197.7160132
trans,trans-1,4-Diphenyl-1,3-butadiene|C14761	205.1022506	-1	[M-H]-	JFLKFZNIIQFQBS-FNCQTZNRSA-N	C16H14	C1=CC=C(C=C1)/C=C/C=C/C2=CC=CC=C2	Styrenes	148.3880243
trans,trans-1,4-Diphenyl-1,3-butadiene|C14761	227.0842506	-1	[M+Na-2H]-	JFLKFZNIIQFQBS-FNCQTZNRSA-N	C16H14	C1=CC=C(C=C1)/C=C/C=C/C2=CC=CC=C2	Styrenes	148.0039406
trans,trans-1,4-Diphenyl-1,3-butadiene|C14761	251.1077506	-1	[M+HCOO]-	JFLKFZNIIQFQBS-FNCQTZNRSA-N	C16H14	C1=CC=C(C=C1)/C=C/C=C/C2=CC=CC=C2	Styrenes	147.6988058
13(S)-HODE|C14762	295.2278451	-1	[M-H]-	HNICUWMFWZBIFP-IRQZEAMPSA-N	C18H32O3	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O	Lineolic acids and derivatives	180.0192178
13(S)-HODE|C14762	317.2098451	-1	[M+Na-2H]-	HNICUWMFWZBIFP-IRQZEAMPSA-N	C18H32O3	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O	Lineolic acids and derivatives	181.5218388
13(S)-HODE|C14762	341.2333451	-1	[M+HCOO]-	HNICUWMFWZBIFP-IRQZEAMPSA-N	C18H32O3	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O	Lineolic acids and derivatives	183.323471
trans-4-Hydroxystilbene|C14763	195.0815151	-1	[M-H]-	QVLMUEOXQBUPAH-VOTSOKGWSA-N	C14H12O	C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)O	Stilbenes	145.081544
trans-4-Hydroxystilbene|C14763	217.0635151	-1	[M+Na-2H]-	QVLMUEOXQBUPAH-VOTSOKGWSA-N	C14H12O	C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)O	Stilbenes	144.8927714
trans-4-Hydroxystilbene|C14763	241.0870151	-1	[M+HCOO]-	QVLMUEOXQBUPAH-VOTSOKGWSA-N	C14H12O	C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)O	Stilbenes	144.7901521
2-Thiophenesulfonamide|C14764	161.9688704	-1	[M-H]-	KTFDYVNEGTXQCV-UHFFFAOYSA-N	C4H5NO2S2	C1=CSC(=C1)S(=O)(=O)N	Organosulfonamides	127.369396
2-Thiophenesulfonamide|C14764	183.9508704	-1	[M+Na-2H]-	KTFDYVNEGTXQCV-UHFFFAOYSA-N	C4H5NO2S2	C1=CSC(=C1)S(=O)(=O)N	Organosulfonamides	129.4859512
2-Thiophenesulfonamide|C14764	207.9743704	-1	[M+HCOO]-	KTFDYVNEGTXQCV-UHFFFAOYSA-N	C4H5NO2S2	C1=CSC(=C1)S(=O)(=O)N	Organosulfonamides	131.8529607
13-OxoODE|C14765	293.2121951	-1	[M-H]-	JHXAZBBVQSRKJR-BSZOFBHHSA-N	C18H30O3	CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	179.5372767
13-OxoODE|C14765	315.1941951	-1	[M+Na-2H]-	JHXAZBBVQSRKJR-BSZOFBHHSA-N	C18H30O3	CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	180.9845392
13-OxoODE|C14765	339.2176951	-1	[M+HCOO]-	JHXAZBBVQSRKJR-BSZOFBHHSA-N	C18H30O3	CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	182.7245077
9-OxoODE|C14766	293.2121951	-1	[M-H]-	LUZSWWYKKLTDHU-ZJHFMPGASA-N	C18H30O3	CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O	Lineolic acids and derivatives	179.5372767
9-OxoODE|C14766	315.1941951	-1	[M+Na-2H]-	LUZSWWYKKLTDHU-ZJHFMPGASA-N	C18H30O3	CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O	Lineolic acids and derivatives	180.9845392
9-OxoODE|C14766	339.2176951	-1	[M+HCOO]-	LUZSWWYKKLTDHU-ZJHFMPGASA-N	C18H30O3	CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O	Lineolic acids and derivatives	182.7245077
9(S)-HODE|C14767	295.2278451	-1	[M-H]-	NPDSHTNEKLQQIJ-UINYOVNOSA-N	C18H32O3	CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O	Lineolic acids and derivatives	180.0192178
9(S)-HODE|C14767	317.2098451	-1	[M+Na-2H]-	NPDSHTNEKLQQIJ-UINYOVNOSA-N	C18H32O3	CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O	Lineolic acids and derivatives	181.5218388
9(S)-HODE|C14767	341.2333451	-1	[M+HCOO]-	NPDSHTNEKLQQIJ-UINYOVNOSA-N	C18H32O3	CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O	Lineolic acids and derivatives	183.323471
5,6-EET|C14768	319.2278451	-1	[M-H]-	VBQNSZQZRAGRIX-QNEBEIHSSA-N	C20H32O3	CCCCC/C=C\C/C=C\C/C=C\CC1C(O1)CCCC(=O)O	Epoxy fatty acids	187.9921914
5,6-EET|C14768	341.2098451	-1	[M+Na-2H]-	VBQNSZQZRAGRIX-QNEBEIHSSA-N	C20H32O3	CCCCC/C=C\C/C=C\C/C=C\CC1C(O1)CCCC(=O)O	Epoxy fatty acids	189.6354589
5,6-EET|C14768	365.2333451	-1	[M+HCOO]-	VBQNSZQZRAGRIX-QNEBEIHSSA-N	C20H32O3	CCCCC/C=C\C/C=C\C/C=C\CC1C(O1)CCCC(=O)O	Epoxy fatty acids	191.5989205
8,9-EET|C14769	319.2278451	-1	[M-H]-	DBWQSCSXHFNTMO-TYAUOURKSA-N	C20H32O3	CCCCC/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)O	Long-chain fatty acids	187.8131649
8,9-EET|C14769	341.2098451	-1	[M+Na-2H]-	DBWQSCSXHFNTMO-TYAUOURKSA-N	C20H32O3	CCCCC/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)O	Long-chain fatty acids	189.4361312
8,9-EET|C14769	365.2333451	-1	[M+HCOO]-	DBWQSCSXHFNTMO-TYAUOURKSA-N	C20H32O3	CCCCC/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)O	Long-chain fatty acids	191.3774851
11,12-EET|C14770	319.2278451	-1	[M-H]-	DXOYQVHGIODESM-KROJNAHFSA-N	C20H32O3	CCCCC/C=C\CC1C(O1)C/C=C\C/C=C\CCCC(=O)O	Hepoxilins	187.8131649
11,12-EET|C14770	341.2098451	-1	[M+Na-2H]-	DXOYQVHGIODESM-KROJNAHFSA-N	C20H32O3	CCCCC/C=C\CC1C(O1)C/C=C\C/C=C\CCCC(=O)O	Hepoxilins	189.4361312
11,12-EET|C14770	365.2333451	-1	[M+HCOO]-	DXOYQVHGIODESM-KROJNAHFSA-N	C20H32O3	CCCCC/C=C\CC1C(O1)C/C=C\C/C=C\CCCC(=O)O	Hepoxilins	191.3774851
14,15-EET|C14771	319.2278451	-1	[M-H]-	JBSCUHKPLGKXKH-ILYOTBPNSA-N	C20H32O3	CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	187.9921914
14,15-EET|C14771	341.2098451	-1	[M+Na-2H]-	JBSCUHKPLGKXKH-ILYOTBPNSA-N	C20H32O3	CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	189.6354589
14,15-EET|C14771	365.2333451	-1	[M+HCOO]-	JBSCUHKPLGKXKH-ILYOTBPNSA-N	C20H32O3	CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	191.5989205
5,6-DHET|C14772	337.2384098	-1	[M-H]-	GFNYAPAJUNPMGH-QNEBEIHSSA-N	C20H34O4	CCCCC/C=C\C/C=C\C/C=C\CC(C(CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	189.2131622
5,6-DHET|C14772	359.2204098	-1	[M+Na-2H]-	GFNYAPAJUNPMGH-QNEBEIHSSA-N	C20H34O4	CCCCC/C=C\C/C=C\C/C=C\CC(C(CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	191.1736674
5,6-DHET|C14772	383.2439098	-1	[M+HCOO]-	GFNYAPAJUNPMGH-QNEBEIHSSA-N	C20H34O4	CCCCC/C=C\C/C=C\C/C=C\CC(C(CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	193.4852557
8,9-DHET|C14773	337.2384098	-1	[M-H]-	DCJBINATHQHPKO-TYAUOURKSA-N	C20H34O4	CCCCC/C=C\C/C=C\CC(C(C/C=C\CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	189.2640862
8,9-DHET|C14773	359.2204098	-1	[M+Na-2H]-	DCJBINATHQHPKO-TYAUOURKSA-N	C20H34O4	CCCCC/C=C\C/C=C\CC(C(C/C=C\CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	191.2319653
8,9-DHET|C14773	383.2439098	-1	[M+HCOO]-	DCJBINATHQHPKO-TYAUOURKSA-N	C20H34O4	CCCCC/C=C\C/C=C\CC(C(C/C=C\CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	193.5515805
11,12-DHET|C14774	337.2384098	-1	[M-H]-	LRPPQRCHCPFBPE-KROJNAHFSA-N	C20H34O4	CCCCC/C=C\CC(C(C/C=C\C/C=C\CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	189.2640862
11,12-DHET|C14774	359.2204098	-1	[M+Na-2H]-	LRPPQRCHCPFBPE-KROJNAHFSA-N	C20H34O4	CCCCC/C=C\CC(C(C/C=C\C/C=C\CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	191.2319653
11,12-DHET|C14774	383.2439098	-1	[M+HCOO]-	LRPPQRCHCPFBPE-KROJNAHFSA-N	C20H34O4	CCCCC/C=C\CC(C(C/C=C\C/C=C\CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	193.5515805
14,15-DHET|C14775	337.2384098	-1	[M-H]-	SYAWGTIVOGUZMM-ILYOTBPNSA-N	C20H34O4	CCCCCC(C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	189.2131622
14,15-DHET|C14775	359.2204098	-1	[M+Na-2H]-	SYAWGTIVOGUZMM-ILYOTBPNSA-N	C20H34O4	CCCCCC(C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	191.1736674
14,15-DHET|C14775	383.2439098	-1	[M+HCOO]-	SYAWGTIVOGUZMM-ILYOTBPNSA-N	C20H34O4	CCCCCC(C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O	Hydroxyeicosatrienoic acids	193.4852557
8(S)-HETE|C14776	319.2278451	-1	[M-H]-	NLUNAYAEIJYXRB-VYOQERLCSA-N	C20H32O3	CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	185.505402
8(S)-HETE|C14776	341.2098451	-1	[M+Na-2H]-	NLUNAYAEIJYXRB-VYOQERLCSA-N	C20H32O3	CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	187.298885
8(S)-HETE|C14776	365.2333451	-1	[M+HCOO]-	NLUNAYAEIJYXRB-VYOQERLCSA-N	C20H32O3	CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	189.4259209
12(S)-HETE|C14777	319.2278451	-1	[M-H]-	ZNHVWPKMFKADKW-LQWMCKPYSA-N	C20H32O3	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	185.505402
12(S)-HETE|C14777	341.2098451	-1	[M+Na-2H]-	ZNHVWPKMFKADKW-LQWMCKPYSA-N	C20H32O3	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	187.298885
12(S)-HETE|C14777	365.2333451	-1	[M+HCOO]-	ZNHVWPKMFKADKW-LQWMCKPYSA-N	C20H32O3	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	189.4259209
16(R)-HETE|C14778	319.2278451	-1	[M-H]-	JEKNPVYFNMZRJG-STHMYGMFSA-N	C20H32O3	CCCC[C@H](/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	185.5394904
16(R)-HETE|C14778	341.2098451	-1	[M+Na-2H]-	JEKNPVYFNMZRJG-STHMYGMFSA-N	C20H32O3	CCCC[C@H](/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	187.3475882
16(R)-HETE|C14778	365.2333451	-1	[M+HCOO]-	JEKNPVYFNMZRJG-STHMYGMFSA-N	C20H32O3	CCCC[C@H](/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	189.4905637
9(S)-HETE|C14779	319.2278451	-1	[M-H]-	KATOYYZUTNAWSA-VBLHFSPLSA-N	C20H32O3	CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	185.505402
9(S)-HETE|C14779	341.2098451	-1	[M+Na-2H]-	KATOYYZUTNAWSA-VBLHFSPLSA-N	C20H32O3	CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	187.298885
9(S)-HETE|C14779	365.2333451	-1	[M+HCOO]-	KATOYYZUTNAWSA-VBLHFSPLSA-N	C20H32O3	CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	189.4259209
11(R)-HETE|C14780	319.2278451	-1	[M-H]-	GCZRCCHPLVMMJE-WXMXURGXSA-N	C20H32O3	CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	185.505402
11(R)-HETE|C14780	341.2098451	-1	[M+Na-2H]-	GCZRCCHPLVMMJE-WXMXURGXSA-N	C20H32O3	CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	187.298885
11(R)-HETE|C14780	365.2333451	-1	[M+HCOO]-	GCZRCCHPLVMMJE-WXMXURGXSA-N	C20H32O3	CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	189.4259209
15H-11,12-EETA|C14781	335.2227598	-1	[M-H]-	GELFSVXLSDZDHE-YZSNCDGGSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1C(O1)C/C=C\C/C=C\CCCC(=O)O)O	Medium-chain hydroxy acids and derivatives	190.0889901
15H-11,12-EETA|C14781	357.2047598	-1	[M+Na-2H]-	GELFSVXLSDZDHE-YZSNCDGGSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1C(O1)C/C=C\C/C=C\CCCC(=O)O)O	Medium-chain hydroxy acids and derivatives	191.7805978
15H-11,12-EETA|C14781	381.2282598	-1	[M+HCOO]-	GELFSVXLSDZDHE-YZSNCDGGSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1C(O1)C/C=C\C/C=C\CCCC(=O)O)O	Medium-chain hydroxy acids and derivatives	193.7981425
11,12,15-THETA|C14782	353.2333245	-1	[M-H]-	PRMWQIVYOYCJQC-YZSNCDGGSA-N	C20H34O5	CCCCC[C@@H](/C=C/C(C(C/C=C\C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	191.3201467
11,12,15-THETA|C14782	375.2153245	-1	[M+Na-2H]-	PRMWQIVYOYCJQC-YZSNCDGGSA-N	C20H34O5	CCCCC[C@@H](/C=C/C(C(C/C=C\C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	193.3105383
11,12,15-THETA|C14782	399.2388245	-1	[M+HCOO]-	PRMWQIVYOYCJQC-YZSNCDGGSA-N	C20H34O5	CCCCC[C@@H](/C=C/C(C(C/C=C\C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	195.6558992
1,2-Naphthoquinone|C14783	157.0294795	-1	[M-H]-	KETQAJRQOHHATG-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=C1)C=CC(=O)C2=O	Naphthoquinones	131.0225795
1,2-Naphthoquinone|C14783	179.0114795	-1	[M+Na-2H]-	KETQAJRQOHHATG-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=C1)C=CC(=O)C2=O	Naphthoquinones	131.5211585
1,2-Naphthoquinone|C14783	203.0349795	-1	[M+HCOO]-	KETQAJRQOHHATG-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=C1)C=CC(=O)C2=O	Naphthoquinones	132.1392128
1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene|C14784	177.0556943	-1	[M-H]-	XDSJRQRRQDAPNL-UHFFFAOYSA-N	C10H10O3	C1=CC=C2C3C(O3)C(C(C2=C1)O)O	Tetralins	138.8993186
1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene|C14784	199.0376943	-1	[M+Na-2H]-	XDSJRQRRQDAPNL-UHFFFAOYSA-N	C10H10O3	C1=CC=C2C3C(O3)C(C(C2=C1)O)O	Tetralins	139.0267042
1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene|C14784	223.0611943	-1	[M+HCOO]-	XDSJRQRRQDAPNL-UHFFFAOYSA-N	C10H10O3	C1=CC=C2C3C(O3)C(C(C2=C1)O)O	Tetralins	139.2480814
1,4-Dihydroxynaphthalene|C14785	159.0451296	-1	[M-H]-	PCILLCXFKWDRMK-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C(=CC=C2O)O	Naphthols and derivatives	129.7995877
1,4-Dihydroxynaphthalene|C14785	181.0271296	-1	[M+Na-2H]-	PCILLCXFKWDRMK-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C(=CC=C2O)O	Naphthols and derivatives	130.3039166
1,4-Dihydroxynaphthalene|C14785	205.0506296	-1	[M+HCOO]-	PCILLCXFKWDRMK-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C(=CC=C2O)O	Naphthols and derivatives	130.9282137
(1R,2S)-Naphthalene 1,2-oxide|C14786	143.0502149	-1	[M-H]-	XQIJIALOJPIKGX-VHSXEESVSA-N	C10H8O	C1=CC=C2[C@@H]3[C@@H](O3)C=CC2=C1	Naphthalenes	129.6268645
(1R,2S)-Naphthalene 1,2-oxide|C14786	165.0322149	-1	[M+Na-2H]-	XQIJIALOJPIKGX-VHSXEESVSA-N	C10H8O	C1=CC=C2[C@@H]3[C@@H](O3)C=CC2=C1	Naphthalenes	130.0414174
(1R,2S)-Naphthalene 1,2-oxide|C14786	189.0557149	-1	[M+HCOO]-	XQIJIALOJPIKGX-VHSXEESVSA-N	C10H8O	C1=CC=C2[C@@H]3[C@@H](O3)C=CC2=C1	Naphthalenes	130.5654343
1-Nitrosonaphthalene|C14788	156.0454639	-1	[M-H]-	HXOPMUIUKYURIC-UHFFFAOYSA-N	C10H7NO	C1=CC=C2C(=C1)C=CC=C2N=O	Naphthalenes	128.8379099
1-Nitrosonaphthalene|C14788	178.0274639	-1	[M+Na-2H]-	HXOPMUIUKYURIC-UHFFFAOYSA-N	C10H7NO	C1=CC=C2C(=C1)C=CC=C2N=O	Naphthalenes	129.1919017
1-Nitrosonaphthalene|C14788	202.0509639	-1	[M+HCOO]-	HXOPMUIUKYURIC-UHFFFAOYSA-N	C10H7NO	C1=CC=C2C(=C1)C=CC=C2N=O	Naphthalenes	129.6521593
N-Hydroxy-1-aminonaphthalene|C14789	158.061114	-1	[M-H]-	CWFINLADSFPMHF-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C=CC=C2NO	Naphthalenes	132.4095031
N-Hydroxy-1-aminonaphthalene|C14789	180.043114	-1	[M+Na-2H]-	CWFINLADSFPMHF-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C=CC=C2NO	Naphthalenes	132.9667876
N-Hydroxy-1-aminonaphthalene|C14789	204.066614	-1	[M+HCOO]-	CWFINLADSFPMHF-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C=CC=C2NO	Naphthalenes	133.651087
1-Naphthylamine|C14790	142.0661994	-1	[M-H]-	RUFPHBVGCFYCNW-UHFFFAOYSA-N	C10H9N	C1=CC=C2C(=C1)C=CC=C2N	Naphthalenes	128.1471576
1-Naphthylamine|C14790	164.0481994	-1	[M+Na-2H]-	RUFPHBVGCFYCNW-UHFFFAOYSA-N	C10H9N	C1=CC=C2C(=C1)C=CC=C2N	Naphthalenes	128.9689409
1-Naphthylamine|C14790	188.0716994	-1	[M+HCOO]-	RUFPHBVGCFYCNW-UHFFFAOYSA-N	C10H9N	C1=CC=C2C(=C1)C=CC=C2N	Naphthalenes	129.936957
(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene|C14791	450.1340213	-1	[M-H]-	HBBDHJOSZGOTBV-OIPACUDHSA-N	C20H25N3O7S	C1=CC=C2[C@H]([C@@H](C=CC2=C1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	194.3904217
(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene|C14791	472.1160213	-1	[M+Na-2H]-	HBBDHJOSZGOTBV-OIPACUDHSA-N	C20H25N3O7S	C1=CC=C2[C@H]([C@@H](C=CC2=C1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	195.1361489
(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene|C14791	496.1395213	-1	[M+HCOO]-	HBBDHJOSZGOTBV-OIPACUDHSA-N	C20H25N3O7S	C1=CC=C2[C@H]([C@@H](C=CC2=C1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	196.0974496
(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene|C14793	450.1340213	-1	[M-H]-	UWBZAZWPTVBBEL-OIPACUDHSA-N	C20H25N3O7S	C1=CC=C2[C@H]([C@@H](C=CC2=C1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	194.3904884
(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene|C14793	472.1160213	-1	[M+Na-2H]-	UWBZAZWPTVBBEL-OIPACUDHSA-N	C20H25N3O7S	C1=CC=C2[C@H]([C@@H](C=CC2=C1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	195.0953931
(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene|C14793	496.1395213	-1	[M+HCOO]-	UWBZAZWPTVBBEL-OIPACUDHSA-N	C20H25N3O7S	C1=CC=C2[C@H]([C@@H](C=CC2=C1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	196.011589
2,3-Dinor-8-iso prostaglandin F2alpha|C14794	325.2020243	-1	[M-H]-	IDKLJIUIJUVJNR-JSEKUSAISA-N	C18H30O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CC(=O)O)O)O)O	Prostaglandins and related compounds	183.8203189
2,3-Dinor-8-iso prostaglandin F2alpha|C14794	347.1840243	-1	[M+Na-2H]-	IDKLJIUIJUVJNR-JSEKUSAISA-N	C18H30O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CC(=O)O)O)O)O	Prostaglandins and related compounds	184.7258316
2,3-Dinor-8-iso prostaglandin F2alpha|C14794	371.2075243	-1	[M+HCOO]-	IDKLJIUIJUVJNR-JSEKUSAISA-N	C18H30O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CC(=O)O)O)O)O	Prostaglandins and related compounds	185.8712979
2,3-Dinor-8-iso prostaglandin F1alpha|C14795	327.2176744	-1	[M-H]-	XHHYJZGDOMKLEE-RLDLTEIJSA-N	C18H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1CCCCC(=O)O)O)O)O	Prostaglandins and related compounds	185.3486651
2,3-Dinor-8-iso prostaglandin F1alpha|C14795	349.1996744	-1	[M+Na-2H]-	XHHYJZGDOMKLEE-RLDLTEIJSA-N	C18H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1CCCCC(=O)O)O)O)O	Prostaglandins and related compounds	186.2069989
2,3-Dinor-8-iso prostaglandin F1alpha|C14795	373.2231744	-1	[M+HCOO]-	XHHYJZGDOMKLEE-RLDLTEIJSA-N	C18H32O5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1CCCCC(=O)O)O)O)O	Prostaglandins and related compounds	187.3022657
(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene|C14796	306.0805292	-1	[M-H]-	UPBOCTGEVBXZNT-BFHYXJOUSA-N	C15H17NO4S	CC(=O)N[C@@H](CS[C@@H]1C=CC2=CC=CC=C2[C@H]1O)C(=O)O	N-acyl-L-alpha-amino acids	170.0180142
(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene|C14796	328.0625292	-1	[M+Na-2H]-	UPBOCTGEVBXZNT-BFHYXJOUSA-N	C15H17NO4S	CC(=O)N[C@@H](CS[C@@H]1C=CC2=CC=CC=C2[C@H]1O)C(=O)O	N-acyl-L-alpha-amino acids	170.0474192
(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene|C14796	352.0860292	-1	[M+HCOO]-	UPBOCTGEVBXZNT-BFHYXJOUSA-N	C15H17NO4S	CC(=O)N[C@@H](CS[C@@H]1C=CC2=CC=CC=C2[C@H]1O)C(=O)O	N-acyl-L-alpha-amino acids	170.2016486
(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene|C14797	306.0805292	-1	[M-H]-	ZTYURBPPZDJPKW-BFHYXJOUSA-N	C15H17NO4S	CC(=O)N[C@@H](CS[C@H]1[C@@H](C=CC2=CC=CC=C12)O)C(=O)O	N-acyl-L-alpha-amino acids	169.6469047
(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene|C14797	328.0625292	-1	[M+Na-2H]-	ZTYURBPPZDJPKW-BFHYXJOUSA-N	C15H17NO4S	CC(=O)N[C@@H](CS[C@H]1[C@@H](C=CC2=CC=CC=C12)O)C(=O)O	N-acyl-L-alpha-amino acids	169.6518927
(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene|C14797	352.0860292	-1	[M+HCOO]-	ZTYURBPPZDJPKW-BFHYXJOUSA-N	C15H17NO4S	CC(=O)N[C@@H](CS[C@H]1[C@@H](C=CC2=CC=CC=C12)O)C(=O)O	N-acyl-L-alpha-amino acids	169.7783678
(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid|C14799	263.03833	-1	[M-H]-	QXVZFNDFYUXZBW-ZYHUDNBSSA-N	C13H12O4S	C1=CC=C2[C@H]([C@@H](C=CC2=C1)O)SCC(=O)C(=O)O	Naphthalenes	158.2940717
(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid|C14799	285.02033	-1	[M+Na-2H]-	QXVZFNDFYUXZBW-ZYHUDNBSSA-N	C13H12O4S	C1=CC=C2[C@H]([C@@H](C=CC2=C1)O)SCC(=O)C(=O)O	Naphthalenes	158.1769868
(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid|C14799	309.04383	-1	[M+HCOO]-	QXVZFNDFYUXZBW-ZYHUDNBSSA-N	C13H12O4S	C1=CC=C2[C@H]([C@@H](C=CC2=C1)O)SCC(=O)C(=O)O	Naphthalenes	158.1562293
1-Nitronaphthalene-5,6-oxide|C14800	188.0352931	-1	[M-H]-	GSAMVXYBVGOJMK-UHFFFAOYSA-N	C10H7NO3	C1=CC2=C(C=CC3C2O3)C(=C1)[N+](=O)[O-]	Nitronaphthalenes	138.24183
1-Nitronaphthalene-5,6-oxide|C14800	210.0172931	-1	[M+Na-2H]-	GSAMVXYBVGOJMK-UHFFFAOYSA-N	C10H7NO3	C1=CC2=C(C=CC3C2O3)C(=C1)[N+](=O)[O-]	Nitronaphthalenes	137.9325732
1-Nitronaphthalene-5,6-oxide|C14800	234.0407931	-1	[M+HCOO]-	GSAMVXYBVGOJMK-UHFFFAOYSA-N	C10H7NO3	C1=CC2=C(C=CC3C2O3)C(=C1)[N+](=O)[O-]	Nitronaphthalenes	137.6777448
1-Nitro-5,6-dihydroxy-dihydronaphthalene|C14801	206.0458578	-1	[M-H]-	VNMNNCGXMBPWIX-UHFFFAOYSA-N	C10H9NO4	C1=CC2=C(C=CC(C2O)O)C(=C1)[N+](=O)[O-]	Nitronaphthalenes	142.5701878
1-Nitro-5,6-dihydroxy-dihydronaphthalene|C14801	228.0278578	-1	[M+Na-2H]-	VNMNNCGXMBPWIX-UHFFFAOYSA-N	C10H9NO4	C1=CC2=C(C=CC(C2O)O)C(=C1)[N+](=O)[O-]	Nitronaphthalenes	142.5634996
1-Nitro-5,6-dihydroxy-dihydronaphthalene|C14801	252.0513578	-1	[M+HCOO]-	VNMNNCGXMBPWIX-UHFFFAOYSA-N	C10H9NO4	C1=CC2=C(C=CC(C2O)O)C(=C1)[N+](=O)[O-]	Nitronaphthalenes	142.644824
1-Nitronaphthalene-7,8-oxide|C14802	188.0352931	-1	[M-H]-	JBECFHRNFSQXPM-UHFFFAOYSA-N	C10H7NO3	C1=CC2=C(C3C(O3)C=C2)C(=C1)[N+](=O)[O-]	Nitronaphthalenes	138.24183
1-Nitronaphthalene-7,8-oxide|C14802	210.0172931	-1	[M+Na-2H]-	JBECFHRNFSQXPM-UHFFFAOYSA-N	C10H7NO3	C1=CC2=C(C3C(O3)C=C2)C(=C1)[N+](=O)[O-]	Nitronaphthalenes	137.9325732
1-Nitronaphthalene-7,8-oxide|C14802	234.0407931	-1	[M+HCOO]-	JBECFHRNFSQXPM-UHFFFAOYSA-N	C10H7NO3	C1=CC2=C(C3C(O3)C=C2)C(=C1)[N+](=O)[O-]	Nitronaphthalenes	137.6777448
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene|C14803	495.1190995	-1	[M-H]-	RQCSOWVLCHNLLC-WXFCVCCESA-N	C20H24N4O9S	C1=CC2=C(C(C(C=C2)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=C1)[N+](=O)[O-]	Oligopeptides	199.3836679
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene|C14803	517.1010995	-1	[M+Na-2H]-	RQCSOWVLCHNLLC-WXFCVCCESA-N	C20H24N4O9S	C1=CC2=C(C(C(C=C2)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=C1)[N+](=O)[O-]	Oligopeptides	200.2552388
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene|C14803	541.1245995	-1	[M+HCOO]-	RQCSOWVLCHNLLC-WXFCVCCESA-N	C20H24N4O9S	C1=CC2=C(C(C(C=C2)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=C1)[N+](=O)[O-]	Oligopeptides	201.354413
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene|C14804	495.1190995	-1	[M-H]-	FCTXJUPCCZHZHU-WXFCVCCESA-N	C20H24N4O9S	C1=CC2=C(C(C(C=C2)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C(=C1)[N+](=O)[O-]	Oligopeptides	199.3536511
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene|C14804	517.1010995	-1	[M+Na-2H]-	FCTXJUPCCZHZHU-WXFCVCCESA-N	C20H24N4O9S	C1=CC2=C(C(C(C=C2)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C(=C1)[N+](=O)[O-]	Oligopeptides	200.2685005
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene|C14804	541.1245995	-1	[M+HCOO]-	FCTXJUPCCZHZHU-WXFCVCCESA-N	C20H24N4O9S	C1=CC2=C(C(C(C=C2)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C(=C1)[N+](=O)[O-]	Oligopeptides	201.4153194
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene|C14805	495.1190995	-1	[M-H]-	SFJZEQDXMXSLGC-RJXQQRCHSA-N	C20H24N4O9S	C1=CC2=C(C=CC(C2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=C1)[N+](=O)[O-]	Oligopeptides	199.3423878
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene|C14805	517.1010995	-1	[M+Na-2H]-	SFJZEQDXMXSLGC-RJXQQRCHSA-N	C20H24N4O9S	C1=CC2=C(C=CC(C2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=C1)[N+](=O)[O-]	Oligopeptides	200.3001967
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene|C14805	541.1245995	-1	[M+HCOO]-	SFJZEQDXMXSLGC-RJXQQRCHSA-N	C20H24N4O9S	C1=CC2=C(C=CC(C2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=C1)[N+](=O)[O-]	Oligopeptides	201.494266
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene|C14806	495.1190995	-1	[M-H]-	ASZHPHJDCUIIBF-RJXQQRCHSA-N	C20H24N4O9S	C1=CC2=C(C=CC(C2SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C(=C1)[N+](=O)[O-]	Oligopeptides	199.3536511
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene|C14806	517.1010995	-1	[M+Na-2H]-	ASZHPHJDCUIIBF-RJXQQRCHSA-N	C20H24N4O9S	C1=CC2=C(C=CC(C2SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C(=C1)[N+](=O)[O-]	Oligopeptides	200.2685005
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene|C14806	541.1245995	-1	[M+HCOO]-	ASZHPHJDCUIIBF-RJXQQRCHSA-N	C20H24N4O9S	C1=CC2=C(C=CC(C2SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C(=C1)[N+](=O)[O-]	Oligopeptides	201.4153194
12-OxoETE|C14807	317.2121951	-1	[M-H]-	GURBRQGDZZKITB-VXBMJZGYSA-N	C20H30O3	CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	184.8562675
12-OxoETE|C14807	339.1941951	-1	[M+Na-2H]-	GURBRQGDZZKITB-VXBMJZGYSA-N	C20H30O3	CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	186.5521062
12-OxoETE|C14807	363.2176951	-1	[M+HCOO]-	GURBRQGDZZKITB-VXBMJZGYSA-N	C20H30O3	CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	188.5714881
Hepoxilin B3|C14810	335.2227598	-1	[M-H]-	DWNBPRRXEVJMPO-RNGYDEEPSA-N	C20H32O4	CCCCC/C=C\C[C@H]1[C@@H](O1)C(/C=C\C/C=C\CCCC(=O)O)O	Hepoxilins	190.1126302
Hepoxilin B3|C14810	357.2047598	-1	[M+Na-2H]-	DWNBPRRXEVJMPO-RNGYDEEPSA-N	C20H32O4	CCCCC/C=C\C[C@H]1[C@@H](O1)C(/C=C\C/C=C\CCCC(=O)O)O	Hepoxilins	191.807204
Hepoxilin B3|C14810	381.2282598	-1	[M+HCOO]-	DWNBPRRXEVJMPO-RNGYDEEPSA-N	C20H32O4	CCCCC/C=C\C[C@H]1[C@@H](O1)C(/C=C\C/C=C\CCCC(=O)O)O	Hepoxilins	193.827977
Trioxilin B3|C14811	353.2333245	-1	[M-H]-	GOHNIXDAQODZKP-NOQNBSAJSA-N	C20H34O5	CCCCC/C=C\C[C@H]([C@H](C(/C=C\C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	191.4628629
Trioxilin B3|C14811	375.2153245	-1	[M+Na-2H]-	GOHNIXDAQODZKP-NOQNBSAJSA-N	C20H34O5	CCCCC/C=C\C[C@H]([C@H](C(/C=C\C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	193.4766023
Trioxilin B3|C14811	399.2388245	-1	[M+HCOO]-	GOHNIXDAQODZKP-NOQNBSAJSA-N	C20H34O5	CCCCC/C=C\C[C@H]([C@H](C(/C=C\C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	195.8473677
11H-14,15-EETA|C14813	335.2227598	-1	[M-H]-	WLMZMBKVRPUYIG-LTCHCNGXSA-N	C20H32O4	CCCCCC1C(O1)/C=C/C(C/C=C\C/C=C\CCCC(=O)O)O	Long-chain fatty acids	190.0889901
11H-14,15-EETA|C14813	357.2047598	-1	[M+Na-2H]-	WLMZMBKVRPUYIG-LTCHCNGXSA-N	C20H32O4	CCCCCC1C(O1)/C=C/C(C/C=C\C/C=C\CCCC(=O)O)O	Long-chain fatty acids	191.7805978
11H-14,15-EETA|C14813	381.2282598	-1	[M+HCOO]-	WLMZMBKVRPUYIG-LTCHCNGXSA-N	C20H32O4	CCCCCC1C(O1)/C=C/C(C/C=C\C/C=C\CCCC(=O)O)O	Long-chain fatty acids	193.7981425
11,14,15-THETA|C14814	353.2333245	-1	[M-H]-	YCFPVUKKIWMCJK-LTCHCNGXSA-N	C20H34O5	CCCCCC(C(/C=C/C(C/C=C\C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	191.3201467
11,14,15-THETA|C14814	375.2153245	-1	[M+Na-2H]-	YCFPVUKKIWMCJK-LTCHCNGXSA-N	C20H34O5	CCCCCC(C(/C=C/C(C/C=C\C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	193.3105383
11,14,15-THETA|C14814	399.2388245	-1	[M+HCOO]-	YCFPVUKKIWMCJK-LTCHCNGXSA-N	C20H34O5	CCCCCC(C(/C=C/C(C/C=C\C/C=C\CCCC(=O)O)O)O)O	Hydroxyeicosatrienoic acids	195.6558992
5,6-Epoxytetraene|C14815	333.2071097	-1	[M-H]-	YNHSGCYEQVDEOY-UZDWIPAXSA-N	C20H30O4	CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O)O	Fatty alcohols	188.5944919
5,6-Epoxytetraene|C14815	355.1891097	-1	[M+Na-2H]-	YNHSGCYEQVDEOY-UZDWIPAXSA-N	C20H30O4	CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O)O	Fatty alcohols	190.1625495
5,6-Epoxytetraene|C14815	379.2126097	-1	[M+HCOO]-	YNHSGCYEQVDEOY-UZDWIPAXSA-N	C20H30O4	CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O)O	Fatty alcohols	192.0443295
Sch 59884|C14816	865.3255186	-1	[M-H]-	NLHJBJQMMYCBTA-IGIZVOCXSA-N	C41H49F2N8O9P	CC[C@@H]([C@H](C)OC(=O)CCCOP(=O)(O)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	Phenylpiperazines	250.183193
Sch 59884|C14816	887.3075186	-1	[M+Na-2H]-	NLHJBJQMMYCBTA-IGIZVOCXSA-N	C41H49F2N8O9P	CC[C@@H]([C@H](C)OC(=O)CCCOP(=O)(O)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	Phenylpiperazines	254.771898
Sch 59884|C14816	911.3310186	-1	[M+HCOO]-	NLHJBJQMMYCBTA-IGIZVOCXSA-N	C41H49F2N8O9P	CC[C@@H]([C@H](C)OC(=O)CCCOP(=O)(O)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	Phenylpiperazines	259.8406175
BMS 379224|C14817	546.081783	-1	[M-H]-	SYTNEMZCCLUTNX-NPMXOYFQSA-N	C23H20F2N5O5PS	C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)OCOP(=O)(O)O	Phenylpropanes	208.7515689
BMS 379224|C14817	568.063783	-1	[M+Na-2H]-	SYTNEMZCCLUTNX-NPMXOYFQSA-N	C23H20F2N5O5PS	C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)OCOP(=O)(O)O	Phenylpropanes	209.2784647
BMS 379224|C14817	592.087283	-1	[M+HCOO]-	SYTNEMZCCLUTNX-NPMXOYFQSA-N	C23H20F2N5O5PS	C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)OCOP(=O)(O)O	Phenylpropanes	210.0072952
11(R)-HPETE|C14820	335.2227598	-1	[M-H]-	PCGWZQXAGFGRTQ-WXMXURGXSA-N	C20H32O4	CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	187.8503331
11(R)-HPETE|C14820	357.2047598	-1	[M+Na-2H]-	PCGWZQXAGFGRTQ-WXMXURGXSA-N	C20H32O4	CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	189.6753249
11(R)-HPETE|C14820	381.2282598	-1	[M+HCOO]-	PCGWZQXAGFGRTQ-WXMXURGXSA-N	C20H32O4	CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	191.8381782
9(S)-HPETE|C14821	335.2227598	-1	[M-H]-	LIYCOTUUWOESJK-VBLHFSPLSA-N	C20H32O4	CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	187.8503331
9(S)-HPETE|C14821	357.2047598	-1	[M+Na-2H]-	LIYCOTUUWOESJK-VBLHFSPLSA-N	C20H32O4	CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	189.6753249
9(S)-HPETE|C14821	381.2282598	-1	[M+HCOO]-	LIYCOTUUWOESJK-VBLHFSPLSA-N	C20H32O4	CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	191.8381782
9(10)-EpOME|C14825	295.2278451	-1	[M-H]-	FBUKMFOXMZRGRB-SQGUUQMOSA-N	C18H32O3	CCCCC/C=C\C[C@H]1[C@H](O1)CCCCCCCC(=O)O	Medium-chain fatty acids	182.2775267
9(10)-EpOME|C14825	317.2098451	-1	[M+Na-2H]-	FBUKMFOXMZRGRB-SQGUUQMOSA-N	C18H32O3	CCCCC/C=C\C[C@H]1[C@H](O1)CCCCCCCC(=O)O	Medium-chain fatty acids	183.5913309
9(10)-EpOME|C14825	341.2333451	-1	[M+HCOO]-	FBUKMFOXMZRGRB-SQGUUQMOSA-N	C18H32O3	CCCCC/C=C\C[C@H]1[C@H](O1)CCCCCCCC(=O)O	Medium-chain fatty acids	185.1875228
9(S)-HPODE|C14827	311.2227598	-1	[M-H]-	JGUNZIWGNMQSBM-UINYOVNOSA-N	C18H32O4	CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	182.738858
9(S)-HPODE|C14827	333.2047598	-1	[M+Na-2H]-	JGUNZIWGNMQSBM-UINYOVNOSA-N	C18H32O4	CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	184.3042034
9(S)-HPODE|C14827	357.2282598	-1	[M+HCOO]-	JGUNZIWGNMQSBM-UINYOVNOSA-N	C18H32O4	CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	186.1762038
9,10-DHOME|C14828	313.2384098	-1	[M-H]-	XEBKSQSGNGRGDW-YFHOEESVSA-N	C18H34O4	CCCCC/C=C\CC(C(CCCCCCCC(=O)O)O)O	Long-chain fatty acids	183.3285185
9,10-DHOME|C14828	335.2204098	-1	[M+Na-2H]-	XEBKSQSGNGRGDW-YFHOEESVSA-N	C18H34O4	CCCCC/C=C\CC(C(CCCCCCCC(=O)O)O)O	Long-chain fatty acids	184.8634844
9,10-DHOME|C14828	359.2439098	-1	[M+HCOO]-	XEBKSQSGNGRGDW-YFHOEESVSA-N	C18H34O4	CCCCC/C=C\CC(C(CCCCCCCC(=O)O)O)O	Long-chain fatty acids	186.7035484
12,13-DHOME|C14829	313.2384098	-1	[M-H]-	CQSLTKIXAJTQGA-FLIBITNWSA-N	C18H34O4	CCCCCC(C(C/C=C\CCCCCCCC(=O)O)O)O	Long-chain fatty acids	183.3285185
12,13-DHOME|C14829	335.2204098	-1	[M+Na-2H]-	CQSLTKIXAJTQGA-FLIBITNWSA-N	C18H34O4	CCCCCC(C(C/C=C\CCCCCCCC(=O)O)O)O	Long-chain fatty acids	184.8634844
12,13-DHOME|C14829	359.2439098	-1	[M+HCOO]-	CQSLTKIXAJTQGA-FLIBITNWSA-N	C18H34O4	CCCCCC(C(C/C=C\CCCCCCCC(=O)O)O)O	Long-chain fatty acids	186.7035484
8(R)-HPODE|C14831	311.2227598	-1	[M-H]-	RGJSGXNKRWWCOQ-QMEIEYGNSA-N	C18H32O4	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)OO	Lineolic acids and derivatives	182.8047199
8(R)-HPODE|C14831	333.2047598	-1	[M+Na-2H]-	RGJSGXNKRWWCOQ-QMEIEYGNSA-N	C18H32O4	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)OO	Lineolic acids and derivatives	184.397559
8(R)-HPODE|C14831	357.2282598	-1	[M+HCOO]-	RGJSGXNKRWWCOQ-QMEIEYGNSA-N	C18H32O4	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)OO	Lineolic acids and derivatives	186.2995513
12,13-Epoxy-9-hydroxy-10-octadecenoate|C14832	311.2227598	-1	[M-H]-	WCCLYKMJXGYGEN-SYMVGPSASA-N	C18H32O4	CCCCC[C@H]1[C@H](O1)/C=C/[C@H](CCCCCCCC(=O)O)O	Long-chain fatty acids	183.3601223
12,13-Epoxy-9-hydroxy-10-octadecenoate|C14832	333.2047598	-1	[M+Na-2H]-	WCCLYKMJXGYGEN-SYMVGPSASA-N	C18H32O4	CCCCC[C@H]1[C@H](O1)/C=C/[C@H](CCCCCCCC(=O)O)O	Long-chain fatty acids	184.5082959
12,13-Epoxy-9-hydroxy-10-octadecenoate|C14832	357.2282598	-1	[M+HCOO]-	WCCLYKMJXGYGEN-SYMVGPSASA-N	C18H32O4	CCCCC[C@H]1[C@H](O1)/C=C/[C@H](CCCCCCCC(=O)O)O	Long-chain fatty acids	185.9257363
9,12,13-TriHOME|C14833	329.2333245	-1	[M-H]-	MDIUMSLCYIJBQC-MVFSOIOZSA-N	C18H34O5	CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O	Long-chain fatty acids	184.5302339
9,12,13-TriHOME|C14833	351.2153245	-1	[M+Na-2H]-	MDIUMSLCYIJBQC-MVFSOIOZSA-N	C18H34O5	CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O	Long-chain fatty acids	185.841057
9,12,13-TriHOME|C14833	375.2388245	-1	[M+HCOO]-	MDIUMSLCYIJBQC-MVFSOIOZSA-N	C18H34O5	CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O	Long-chain fatty acids	187.4383996
9,10-Epoxy-13-hydroxy-11-octadecenoate|C14834	311.2227598	-1	[M-H]-	BWLQUNFALXKBSJ-BUHFOSPRSA-N	C18H32O4	CCCCCC(/C=C/C1C(O1)CCCCCCCC(=O)O)O	Medium-chain hydroxy acids and derivatives	183.3601223
9,10-Epoxy-13-hydroxy-11-octadecenoate|C14834	333.2047598	-1	[M+Na-2H]-	BWLQUNFALXKBSJ-BUHFOSPRSA-N	C18H32O4	CCCCCC(/C=C/C1C(O1)CCCCCCCC(=O)O)O	Medium-chain hydroxy acids and derivatives	184.5082959
9,10-Epoxy-13-hydroxy-11-octadecenoate|C14834	357.2282598	-1	[M+HCOO]-	BWLQUNFALXKBSJ-BUHFOSPRSA-N	C18H32O4	CCCCCC(/C=C/C1C(O1)CCCCCCCC(=O)O)O	Medium-chain hydroxy acids and derivatives	185.9257363
9,10,13-TriHOME|C14835	329.2333245	-1	[M-H]-	NTVFQBIHLSPEGQ-BUHFOSPRSA-N	C18H34O5	CCCCCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O	Long-chain fatty acids	184.5302339
9,10,13-TriHOME|C14835	351.2153245	-1	[M+Na-2H]-	NTVFQBIHLSPEGQ-BUHFOSPRSA-N	C18H34O5	CCCCCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O	Long-chain fatty acids	185.841057
9,10,13-TriHOME|C14835	375.2388245	-1	[M+HCOO]-	NTVFQBIHLSPEGQ-BUHFOSPRSA-N	C18H34O5	CCCCCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O	Long-chain fatty acids	187.4383996
9,10-12,13-Diepoxyoctadecanoate|C14836	311.2227598	-1	[M-H]-	LAIUZQCFIABNDP-UHFFFAOYSA-N	C18H32O4	CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=O)O	Medium-chain fatty acids	184.9456973
9,10-12,13-Diepoxyoctadecanoate|C14836	333.2047598	-1	[M+Na-2H]-	LAIUZQCFIABNDP-UHFFFAOYSA-N	C18H32O4	CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=O)O	Medium-chain fatty acids	185.8128629
9,10-12,13-Diepoxyoctadecanoate|C14836	357.2282598	-1	[M+HCOO]-	LAIUZQCFIABNDP-UHFFFAOYSA-N	C18H32O4	CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=O)O	Medium-chain fatty acids	186.9241991
9,10-Dihydroxy-12,13-epoxyoctadecanoate|C14837	329.2333245	-1	[M-H]-	ZOMBDDWLMOSVKT-UHFFFAOYSA-N	C18H34O5	CCCCCC1C(O1)CC(C(CCCCCCCC(=O)O)O)O	Long-chain fatty acids	185.8487753
9,10-Dihydroxy-12,13-epoxyoctadecanoate|C14837	351.2153245	-1	[M+Na-2H]-	ZOMBDDWLMOSVKT-UHFFFAOYSA-N	C18H34O5	CCCCCC1C(O1)CC(C(CCCCCCCC(=O)O)O)O	Long-chain fatty acids	186.8521619
9,10-Dihydroxy-12,13-epoxyoctadecanoate|C14837	375.2388245	-1	[M+HCOO]-	ZOMBDDWLMOSVKT-UHFFFAOYSA-N	C18H34O5	CCCCCC1C(O1)CC(C(CCCCCCCC(=O)O)O)O	Long-chain fatty acids	188.1146676
Y 23684|C14838	355.0313264	-1	[M-H]-	WHMCSFWQVGJBGM-UHFFFAOYSA-N	C18H13ClN2O2S	C1CS(=O)C2=CC=CC=C2C3=NN(C(=O)C=C31)C4=CC=C(C=C4)Cl	Benzothiepins	175.6010267
Y 23684|C14838	377.0133264	-1	[M+Na-2H]-	WHMCSFWQVGJBGM-UHFFFAOYSA-N	C18H13ClN2O2S	C1CS(=O)C2=CC=CC=C2C3=NN(C(=O)C=C31)C4=CC=C(C=C4)Cl	Benzothiepins	174.5611944
Y 23684|C14838	401.0368264	-1	[M+HCOO]-	WHMCSFWQVGJBGM-UHFFFAOYSA-N	C18H13ClN2O2S	C1CS(=O)C2=CC=CC=C2C3=NN(C(=O)C=C31)C4=CC=C(C=C4)Cl	Benzothiepins	173.5624828
Bromobenzene-3,4-oxide|C14839	170.9450769	-1	[M-H]-	FVTNDWDQRAAPCD-UHFFFAOYSA-N	C6H5BrO	C1=CC(=CC2C1O2)Br	Epoxides	127.4626067
Bromobenzene-3,4-oxide|C14839	192.9270769	-1	[M+Na-2H]-	FVTNDWDQRAAPCD-UHFFFAOYSA-N	C6H5BrO	C1=CC(=CC2C1O2)Br	Epoxides	129.5911082
Bromobenzene-3,4-oxide|C14839	216.9505769	-1	[M+HCOO]-	FVTNDWDQRAAPCD-UHFFFAOYSA-N	C6H5BrO	C1=CC(=CC2C1O2)Br	Epoxides	131.9712942
Bromobenzene-2,3-oxide|C14840	170.9450769	-1	[M-H]-	RLBVUCNBWFGERE-UHFFFAOYSA-N	C6H5BrO	C1=CC2C(O2)C(=C1)Br	Epoxides	127.4626067
Bromobenzene-2,3-oxide|C14840	192.9270769	-1	[M+Na-2H]-	RLBVUCNBWFGERE-UHFFFAOYSA-N	C6H5BrO	C1=CC2C(O2)C(=C1)Br	Epoxides	129.5911082
Bromobenzene-2,3-oxide|C14840	216.9505769	-1	[M+HCOO]-	RLBVUCNBWFGERE-UHFFFAOYSA-N	C6H5BrO	C1=CC2C(O2)C(=C1)Br	Epoxides	131.9712942
2-Bromophenol|C14841	170.9450769	-1	[M-H]-	VADKRMSMGWJZCF-UHFFFAOYSA-N	C6H5BrO	C1=CC=C(C(=C1)O)Br	O-bromophenols	125.3759971
2-Bromophenol|C14841	192.9270769	-1	[M+Na-2H]-	VADKRMSMGWJZCF-UHFFFAOYSA-N	C6H5BrO	C1=CC=C(C(=C1)O)Br	O-bromophenols	127.9860341
2-Bromophenol|C14841	216.9505769	-1	[M+HCOO]-	VADKRMSMGWJZCF-UHFFFAOYSA-N	C6H5BrO	C1=CC=C(C(=C1)O)Br	O-bromophenols	130.8889107
Bromobenzene-2,3-dihydrodiol|C14842	188.9556416	-1	[M-H]-	KLPGXZKAVBGFGF-UHFFFAOYSA-N	C6H7BrO2	C1=CC(C(C(=C1)Br)O)O	Bromohydrins	132.8026887
Bromobenzene-2,3-dihydrodiol|C14842	210.9376416	-1	[M+Na-2H]-	KLPGXZKAVBGFGF-UHFFFAOYSA-N	C6H7BrO2	C1=CC(C(C(=C1)Br)O)O	Bromohydrins	135.1298649
Bromobenzene-2,3-dihydrodiol|C14842	234.9611416	-1	[M+HCOO]-	KLPGXZKAVBGFGF-UHFFFAOYSA-N	C6H7BrO2	C1=CC(C(C(=C1)Br)O)O	Bromohydrins	137.7300345
4-Bromocatechol|C14843	186.9399915	-1	[M-H]-	AQVKHRQMAUJBBP-UHFFFAOYSA-N	C6H5BrO2	C1=CC(=C(C=C1Br)O)O	Catechols	128.6452389
4-Bromocatechol|C14843	208.9219915	-1	[M+Na-2H]-	AQVKHRQMAUJBBP-UHFFFAOYSA-N	C6H5BrO2	C1=CC(=C(C=C1Br)O)O	Catechols	130.8264847
4-Bromocatechol|C14843	232.9454915	-1	[M+HCOO]-	AQVKHRQMAUJBBP-UHFFFAOYSA-N	C6H5BrO2	C1=CC(=C(C=C1Br)O)O	Catechols	133.2669862
Bromobenzene-3,4-dihydrodiol|C14844	188.9556416	-1	[M-H]-	MWJZOLXUCNEWFL-UHFFFAOYSA-N	C6H7BrO2	C1=CC(=CC(C1O)O)Br	1,2-diols	133.9636173
Bromobenzene-3,4-dihydrodiol|C14844	210.9376416	-1	[M+Na-2H]-	MWJZOLXUCNEWFL-UHFFFAOYSA-N	C6H7BrO2	C1=CC(=CC(C1O)O)Br	1,2-diols	136.2872357
Bromobenzene-3,4-dihydrodiol|C14844	234.9611416	-1	[M+HCOO]-	MWJZOLXUCNEWFL-UHFFFAOYSA-N	C6H7BrO2	C1=CC(=CC(C1O)O)Br	1,2-diols	138.884836
4-Bromophenol-2,3-epoxide|C14845	186.9399915	-1	[M-H]-	NIXDKVLCYSTGRG-UHFFFAOYSA-N	C6H5BrO2	C1=C(C2C(O2)C(=C1)Br)O	Epoxides	130.6436341
4-Bromophenol-2,3-epoxide|C14845	208.9219915	-1	[M+Na-2H]-	NIXDKVLCYSTGRG-UHFFFAOYSA-N	C6H5BrO2	C1=C(C2C(O2)C(=C1)Br)O	Epoxides	132.4027399
4-Bromophenol-2,3-epoxide|C14845	232.9454915	-1	[M+HCOO]-	NIXDKVLCYSTGRG-UHFFFAOYSA-N	C6H5BrO2	C1=C(C2C(O2)C(=C1)Br)O	Epoxides	134.3852242
4-Bromo-3,5-cyclohexadiene-1,2-dione|C14846	184.9243415	-1	[M-H]-	LTHKZYVCVXHKLZ-UHFFFAOYSA-N	C6H3BrO2	C1=CC(=O)C(=O)C=C1Br	O-benzoquinones	130.550056
4-Bromo-3,5-cyclohexadiene-1,2-dione|C14846	206.9063415	-1	[M+Na-2H]-	LTHKZYVCVXHKLZ-UHFFFAOYSA-N	C6H3BrO2	C1=CC(=O)C(=O)C=C1Br	O-benzoquinones	132.7493957
4-Bromo-3,5-cyclohexadiene-1,2-dione|C14846	230.9298415	-1	[M+HCOO]-	LTHKZYVCVXHKLZ-UHFFFAOYSA-N	C6H3BrO2	C1=CC(=O)C(=O)C=C1Br	O-benzoquinones	135.2083481
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene|C14847	478.0288833	-1	[M-H]-	WIPMNDWTVDZAHE-JYBOHDQNSA-N	C16H22BrN3O7S	C1=CC(=CC(C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Br	Oligopeptides	192.0554142
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene|C14847	500.0108833	-1	[M+Na-2H]-	WIPMNDWTVDZAHE-JYBOHDQNSA-N	C16H22BrN3O7S	C1=CC(=CC(C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Br	Oligopeptides	193.0500693
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene|C14847	524.0343833	-1	[M+HCOO]-	WIPMNDWTVDZAHE-JYBOHDQNSA-N	C16H22BrN3O7S	C1=CC(=CC(C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Br	Oligopeptides	194.2749219
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene|C14848	478.0288833	-1	[M-H]-	BYHFLDCNLZPMDY-PXAOEZFJSA-N	C16H22BrN3O7S	C1=CC(C(C(=C1)Br)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	191.9531798
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene|C14848	500.0108833	-1	[M+Na-2H]-	BYHFLDCNLZPMDY-PXAOEZFJSA-N	C16H22BrN3O7S	C1=CC(C(C(=C1)Br)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	192.9104959
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene|C14848	524.0343833	-1	[M+HCOO]-	BYHFLDCNLZPMDY-PXAOEZFJSA-N	C16H22BrN3O7S	C1=CC(C(C(=C1)Br)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O	Oligopeptides	194.0940174
Benzo[a]pyrene-9,10-oxide|C14849	267.0815151	-1	[M-H]-	GOEJUYABKOTLJA-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C=C5)C=C2	Pyrenes	171.8939639
Benzo[a]pyrene-9,10-oxide|C14849	289.0635151	-1	[M+Na-2H]-	GOEJUYABKOTLJA-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C=C5)C=C2	Pyrenes	170.3063445
Benzo[a]pyrene-9,10-oxide|C14849	313.0870151	-1	[M+HCOO]-	GOEJUYABKOTLJA-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C=C5)C=C2	Pyrenes	168.6978985
Benzo[a]pyrene-7,8-oxide|C14850	267.0815151	-1	[M-H]-	OLLMQFHYRYHKTD-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC6C5O6)C=C2	Pyrenes	171.8939639
Benzo[a]pyrene-7,8-oxide|C14850	289.0635151	-1	[M+Na-2H]-	OLLMQFHYRYHKTD-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC6C5O6)C=C2	Pyrenes	170.3063445
Benzo[a]pyrene-7,8-oxide|C14850	313.0870151	-1	[M+HCOO]-	OLLMQFHYRYHKTD-UHFFFAOYSA-N	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC6C5O6)C=C2	Pyrenes	168.6978985
Benzo[a]pyrene-4,5-oxide|C14851	267.0815151	-1	[M-H]-	XGZQLNASOQVQTD-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C5C(O5)C6=CC=CC(=C64)C=C3	Chrysenes	171.597484
Benzo[a]pyrene-4,5-oxide|C14851	289.0635151	-1	[M+Na-2H]-	XGZQLNASOQVQTD-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C5C(O5)C6=CC=CC(=C64)C=C3	Chrysenes	169.973285
Benzo[a]pyrene-4,5-oxide|C14851	313.0870151	-1	[M+HCOO]-	XGZQLNASOQVQTD-UHFFFAOYSA-N	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C5C(O5)C6=CC=CC(=C64)C=C3	Chrysenes	168.3249153
Benzo[a]pyrene-7,8-diol|C14852	285.0920798	-1	[M-H]-	YDXRLMMGARHIIC-UHFFFAOYSA-N	C20H14O2	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2	Pyrenes	174.8843444
Benzo[a]pyrene-7,8-diol|C14852	307.0740798	-1	[M+Na-2H]-	YDXRLMMGARHIIC-UHFFFAOYSA-N	C20H14O2	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2	Pyrenes	173.7692546
Benzo[a]pyrene-7,8-diol|C14852	331.0975798	-1	[M+HCOO]-	YDXRLMMGARHIIC-UHFFFAOYSA-N	C20H14O2	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2	Pyrenes	172.6818894
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide|C14853	301.0869944	-1	[M-H]-	DQEPMTIXHXSFOR-UHFFFAOYSA-N	C20H14O3	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2	Pyrenes	178.9491479
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide|C14853	323.0689944	-1	[M+Na-2H]-	DQEPMTIXHXSFOR-UHFFFAOYSA-N	C20H14O3	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2	Pyrenes	177.8039643
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide|C14853	347.0924944	-1	[M+HCOO]-	DQEPMTIXHXSFOR-UHFFFAOYSA-N	C20H14O3	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2	Pyrenes	176.6872328
9-Hydroxybenzo[a]pyrene-4,5-oxide|C14854	283.0764297	-1	[M-H]-	QMJJLPWCBGOGAF-UHFFFAOYSA-N	C20H12O2	C1=CC2=C3C(=C1)C4C(O4)C5=C3C(=C6C=C(C=CC6=C5)O)C=C2	Chrysenes	174.1174118
9-Hydroxybenzo[a]pyrene-4,5-oxide|C14854	305.0584297	-1	[M+Na-2H]-	QMJJLPWCBGOGAF-UHFFFAOYSA-N	C20H12O2	C1=CC2=C3C(=C1)C4C(O4)C5=C3C(=C6C=C(C=CC6=C5)O)C=C2	Chrysenes	172.5720118
9-Hydroxybenzo[a]pyrene-4,5-oxide|C14854	329.0819297	-1	[M+HCOO]-	QMJJLPWCBGOGAF-UHFFFAOYSA-N	C20H12O2	C1=CC2=C3C(=C1)C4C(O4)C5=C3C(=C6C=C(C=CC6=C5)O)C=C2	Chrysenes	171.0129324
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene|C14855	574.1653215	-1	[M-H]-	PZXCOGFLSNREMF-SUZCJKPRSA-N	C30H29N3O7S	C1=CC=C2C3=C4C(=CC2=C1)C(C(C5=CC=CC(=C54)C=C3)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	218.1115185
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene|C14855	596.1473215	-1	[M+Na-2H]-	PZXCOGFLSNREMF-SUZCJKPRSA-N	C30H29N3O7S	C1=CC=C2C3=C4C(=CC2=C1)C(C(C5=CC=CC(=C54)C=C3)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	219.827042
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene|C14855	620.1708215	-1	[M+HCOO]-	PZXCOGFLSNREMF-SUZCJKPRSA-N	C30H29N3O7S	C1=CC=C2C3=C4C(=CC2=C1)C(C(C5=CC=CC(=C54)C=C3)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	221.853832
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene|C14856	574.1653215	-1	[M-H]-	GODDWIDSELPRPA-QMIJOYDGSA-N	C30H29N3O7S	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C=C2	Oligopeptides	216.8959574
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene|C14856	596.1473215	-1	[M+Na-2H]-	GODDWIDSELPRPA-QMIJOYDGSA-N	C30H29N3O7S	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C=C2	Oligopeptides	218.7674945
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene|C14856	620.1708215	-1	[M+HCOO]-	GODDWIDSELPRPA-QMIJOYDGSA-N	C30H29N3O7S	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C=C2	Oligopeptides	220.9642611
1,1-Dichloroethylene epoxide|C14857	110.9409701	-1	[M-H]-	DPVAHOUXGQHEOI-UHFFFAOYSA-N	C2H2Cl2O	C1C(O1)(Cl)Cl	Epoxides	125.5175515
1,1-Dichloroethylene epoxide|C14857	132.9229701	-1	[M+Na-2H]-	DPVAHOUXGQHEOI-UHFFFAOYSA-N	C2H2Cl2O	C1C(O1)(Cl)Cl	Epoxides	130.1381262
1,1-Dichloroethylene epoxide|C14857	156.9464701	-1	[M+HCOO]-	DPVAHOUXGQHEOI-UHFFFAOYSA-N	C2H2Cl2O	C1C(O1)(Cl)Cl	Epoxides	135.211769
2,2-Dichloroacetaldehyde|C14858	110.9409701	-1	[M-H]-	NWQWQKUXRJYXFH-UHFFFAOYSA-N	C2H2Cl2O	C(=O)C(Cl)Cl	Organochlorides	139.7759662
2,2-Dichloroacetaldehyde|C14858	132.9229701	-1	[M+Na-2H]-	NWQWQKUXRJYXFH-UHFFFAOYSA-N	C2H2Cl2O	C(=O)C(Cl)Cl	Organochlorides	145.3683725
2,2-Dichloroacetaldehyde|C14858	156.9464701	-1	[M+HCOO]-	NWQWQKUXRJYXFH-UHFFFAOYSA-N	C2H2Cl2O	C(=O)C(Cl)Cl	Organochlorides	151.4987923
Chloroacetyl chloride|C14859	110.9409701	-1	[M-H]-	VGCXGMAHQTYDJK-UHFFFAOYSA-N	C2H2Cl2O	C(C(=O)Cl)Cl	Acyl chlorides	140.3735822
Chloroacetyl chloride|C14859	132.9229701	-1	[M+Na-2H]-	VGCXGMAHQTYDJK-UHFFFAOYSA-N	C2H2Cl2O	C(C(=O)Cl)Cl	Acyl chlorides	145.9677294
Chloroacetyl chloride|C14859	156.9464701	-1	[M+HCOO]-	VGCXGMAHQTYDJK-UHFFFAOYSA-N	C2H2Cl2O	C(C(=O)Cl)Cl	Acyl chlorides	152.1001349
2,2-Dichloro-1,1-ethanediol|C14860	128.9515348	-1	[M-H]-	RUUBIFVWPACNLY-UHFFFAOYSA-N	C2H4Cl2O2	C(C(Cl)Cl)(O)O	Chlorohydrins	135.102716
2,2-Dichloro-1,1-ethanediol|C14860	150.9335348	-1	[M+Na-2H]-	RUUBIFVWPACNLY-UHFFFAOYSA-N	C2H4Cl2O2	C(C(Cl)Cl)(O)O	Chlorohydrins	139.8369386
2,2-Dichloro-1,1-ethanediol|C14860	174.9570348	-1	[M+HCOO]-	RUUBIFVWPACNLY-UHFFFAOYSA-N	C2H4Cl2O2	C(C(Cl)Cl)(O)O	Chlorohydrins	145.0375882
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione|C14861	418.0247765	-1	[M-H]-	RULDRNMMLPUXQI-LBHDVABESA-N	C12H19Cl2N3O7S	C(CC(=O)N[C@@H](CSC(C(Cl)Cl)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	182.2971046
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione|C14861	440.0067765	-1	[M+Na-2H]-	RULDRNMMLPUXQI-LBHDVABESA-N	C12H19Cl2N3O7S	C(CC(=O)N[C@@H](CSC(C(Cl)Cl)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	183.0535782
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione|C14861	464.0302765	-1	[M+HCOO]-	RULDRNMMLPUXQI-LBHDVABESA-N	C12H19Cl2N3O7S	C(CC(=O)N[C@@H](CSC(C(Cl)Cl)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	184.0107654
2-S-Glutathionyl acetate|C14862	364.0819857	-1	[M-H]-	WBINJBFJLWYSJZ-BQBZGAKWSA-N	C12H19N3O8S	C(CC(=O)N[C@@H](CSCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	175.8998525
2-S-Glutathionyl acetate|C14862	386.0639857	-1	[M+Na-2H]-	WBINJBFJLWYSJZ-BQBZGAKWSA-N	C12H19N3O8S	C(CC(=O)N[C@@H](CSCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	176.1140144
2-S-Glutathionyl acetate|C14862	410.0874857	-1	[M+HCOO]-	WBINJBFJLWYSJZ-BQBZGAKWSA-N	C12H19N3O8S	C(CC(=O)N[C@@H](CSCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	176.4759376
2-(S-Glutathionyl)acetyl glutathione|C14863	653.1552274	-1	[M-H]-	QEJUVDVAWJBQIG-CYDGBPFRSA-N	C22H34N6O13S2	C(CC(=O)N[C@@H](CSCC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	222.6246641
2-(S-Glutathionyl)acetyl glutathione|C14863	675.1372274	-1	[M+Na-2H]-	QEJUVDVAWJBQIG-CYDGBPFRSA-N	C22H34N6O13S2	C(CC(=O)N[C@@H](CSCC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	224.5669944
2-(S-Glutathionyl)acetyl glutathione|C14863	699.1607274	-1	[M+HCOO]-	QEJUVDVAWJBQIG-CYDGBPFRSA-N	C22H34N6O13S2	C(CC(=O)N[C@@H](CSCC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	226.8336475
S-(2-Chloroacetyl)glutathione|C14864	382.0480987	-1	[M-H]-	QJDRMMRBPVHMAD-BQBZGAKWSA-N	C12H18ClN3O7S	C(CC(=O)N[C@@H](CSC(=O)CCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	177.4249561
S-(2-Chloroacetyl)glutathione|C14864	404.0300987	-1	[M+Na-2H]-	QJDRMMRBPVHMAD-BQBZGAKWSA-N	C12H18ClN3O7S	C(CC(=O)N[C@@H](CSC(=O)CCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	177.9118563
S-(2-Chloroacetyl)glutathione|C14864	428.0535987	-1	[M+HCOO]-	QJDRMMRBPVHMAD-BQBZGAKWSA-N	C12H18ClN3O7S	C(CC(=O)N[C@@H](CSC(=O)CCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	178.5717891
2-(S-Glutathionyl)acetyl chloride|C14865	382.0480987	-1	[M-H]-	QUWRSBQWJGCKIV-BQBZGAKWSA-N	C12H18ClN3O7S	C(CC(=O)N[C@@H](CSCC(=O)Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	177.3744487
2-(S-Glutathionyl)acetyl chloride|C14865	404.0300987	-1	[M+Na-2H]-	QUWRSBQWJGCKIV-BQBZGAKWSA-N	C12H18ClN3O7S	C(CC(=O)N[C@@H](CSCC(=O)Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	177.8196423
2-(S-Glutathionyl)acetyl chloride|C14865	428.0535987	-1	[M+HCOO]-	QUWRSBQWJGCKIV-BQBZGAKWSA-N	C12H18ClN3O7S	C(CC(=O)N[C@@H](CSCC(=O)Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	178.4341781
Chloral|C14866	144.9019977	-1	[M-H]-	HFFLGKNGCAIQMO-UHFFFAOYSA-N	C2HCl3O	C(=O)C(Cl)(Cl)Cl	Organochlorides	135.5455582
Chloral|C14866	166.8839977	-1	[M+Na-2H]-	HFFLGKNGCAIQMO-UHFFFAOYSA-N	C2HCl3O	C(=O)C(Cl)(Cl)Cl	Organochlorides	140.2390176
Chloral|C14866	190.9074977	-1	[M+HCOO]-	HFFLGKNGCAIQMO-UHFFFAOYSA-N	C2HCl3O	C(=O)C(Cl)(Cl)Cl	Organochlorides	145.3939308
Dichloroacetyl chloride|C14867	144.9019977	-1	[M-H]-	FBCCMZVIWNDFMO-UHFFFAOYSA-N	C2HCl3O	C(C(=O)Cl)(Cl)Cl	Acyl chlorides	135.4981996
Dichloroacetyl chloride|C14867	166.8839977	-1	[M+Na-2H]-	FBCCMZVIWNDFMO-UHFFFAOYSA-N	C2HCl3O	C(C(=O)Cl)(Cl)Cl	Acyl chlorides	140.1717649
Dichloroacetyl chloride|C14867	190.9074977	-1	[M+HCOO]-	FBCCMZVIWNDFMO-UHFFFAOYSA-N	C2HCl3O	C(C(=O)Cl)(Cl)Cl	Acyl chlorides	145.3050658
S-(1,2-Dichlorovinyl)glutathione|C14868	400.0142118	-1	[M-H]-	IXARYIJEQUJTIZ-KWRIXSAHSA-N	C12H17Cl2N3O6S	C(CC(=O)N[C@@H](CS/C(=C\Cl)/Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	179.4549041
S-(1,2-Dichlorovinyl)glutathione|C14868	421.9962118	-1	[M+Na-2H]-	IXARYIJEQUJTIZ-KWRIXSAHSA-N	C12H17Cl2N3O6S	C(CC(=O)N[C@@H](CS/C(=C\Cl)/Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	180.1638025
S-(1,2-Dichlorovinyl)glutathione|C14868	446.0197118	-1	[M+HCOO]-	IXARYIJEQUJTIZ-KWRIXSAHSA-N	C12H17Cl2N3O6S	C(CC(=O)N[C@@H](CS/C(=C\Cl)/Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	181.0659138
Trichloroethanol glucuronide|C14869	322.9497358	-1	[M-H]-	IQOASJJGUQMXDW-GHQVIJFQSA-N	C8H11Cl3O7	C(C(Cl)(Cl)Cl)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O	O-glucuronides	159.6723522
Trichloroethanol glucuronide|C14869	344.9317358	-1	[M+Na-2H]-	IQOASJJGUQMXDW-GHQVIJFQSA-N	C8H11Cl3O7	C(C(Cl)(Cl)Cl)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O	O-glucuronides	160.2039828
Trichloroethanol glucuronide|C14869	368.9552358	-1	[M+HCOO]-	IQOASJJGUQMXDW-GHQVIJFQSA-N	C8H11Cl3O7	C(C(Cl)(Cl)Cl)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O	O-glucuronides	160.8927382
2-Bromoacetaldehyde|C14870	120.9294268	-1	[M-H]-	NMPVEAUIHMEAQP-UHFFFAOYSA-N	C2H3BrO	C(C=O)Br	Organobromides	165.5489428
2-Bromoacetaldehyde|C14870	142.9114268	-1	[M+Na-2H]-	NMPVEAUIHMEAQP-UHFFFAOYSA-N	C2H3BrO	C(C=O)Br	Organobromides	172.3163046
2-Bromoacetaldehyde|C14870	166.9349268	-1	[M+HCOO]-	NMPVEAUIHMEAQP-UHFFFAOYSA-N	C2H3BrO	C(C=O)Br	Organobromides	179.7203241
S-(Formylmethyl)glutathione|C14871	348.0870711	-1	[M-H]-	VKLQBAQSSOPXGF-YUMQZZPRSA-N	C12H19N3O7S	C(CC(=O)N[C@@H](CSCC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	173.5921978
S-(Formylmethyl)glutathione|C14871	370.0690711	-1	[M+Na-2H]-	VKLQBAQSSOPXGF-YUMQZZPRSA-N	C12H19N3O7S	C(CC(=O)N[C@@H](CSCC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	173.8307429
S-(Formylmethyl)glutathione|C14871	394.0925711	-1	[M+HCOO]-	VKLQBAQSSOPXGF-YUMQZZPRSA-N	C12H19N3O7S	C(CC(=O)N[C@@H](CSCC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	174.2167921
Thiodiacetic acid|C14872	148.9913797	-1	[M-H]-	UVZICZIVKIMRNE-UHFFFAOYSA-N	C4H6O4S	C(C(=O)O)SCC(=O)O	Thiodiacetic acid derivatives	130.2652728
Thiodiacetic acid|C14872	170.9733797	-1	[M+Na-2H]-	UVZICZIVKIMRNE-UHFFFAOYSA-N	C4H6O4S	C(C(=O)O)SCC(=O)O	Thiodiacetic acid derivatives	132.9980635
Thiodiacetic acid|C14872	194.9968797	-1	[M+HCOO]-	UVZICZIVKIMRNE-UHFFFAOYSA-N	C4H6O4S	C(C(=O)O)SCC(=O)O	Thiodiacetic acid derivatives	136.0335241
Thiodiacetic acid sulfoxide|C14873	164.9862943	-1	[M-H]-	AUKDKWLCVXCCBN-UHFFFAOYSA-N	C4H6O5S	C(C(=O)O)S(=O)CC(=O)O	Thiodiacetic acid derivatives	128.8862168
Thiodiacetic acid sulfoxide|C14873	186.9682943	-1	[M+Na-2H]-	AUKDKWLCVXCCBN-UHFFFAOYSA-N	C4H6O5S	C(C(=O)O)S(=O)CC(=O)O	Thiodiacetic acid derivatives	131.1229897
Thiodiacetic acid sulfoxide|C14873	210.9917943	-1	[M+HCOO]-	AUKDKWLCVXCCBN-UHFFFAOYSA-N	C4H6O5S	C(C(=O)O)S(=O)CC(=O)O	Thiodiacetic acid derivatives	133.6201797
Glutathione episulfonium ion|C14874	333.0999815	-1	[M-H]-	PWVNIRRYQGQWMG-YUMQZZPRSA-O	C12H20N3O6S	C1C[S+]1C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	170.755538
Glutathione episulfonium ion|C14874	355.0819815	-1	[M+Na-2H]-	PWVNIRRYQGQWMG-YUMQZZPRSA-O	C12H20N3O6S	C1C[S+]1C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	170.7477476
Glutathione episulfonium ion|C14874	379.1054815	-1	[M+HCOO]-	PWVNIRRYQGQWMG-YUMQZZPRSA-O	C12H20N3O6S	C1C[S+]1C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	170.8650307
S-(2-Hydroxyethyl)glutathione|C14875	350.1027212	-1	[M-H]-	UUZCUSQQEJSIHR-YUMQZZPRSA-N	C12H21N3O7S	C(CC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	174.7611104
S-(2-Hydroxyethyl)glutathione|C14875	372.0847212	-1	[M+Na-2H]-	UUZCUSQQEJSIHR-YUMQZZPRSA-N	C12H21N3O7S	C(CC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	175.0947713
S-(2-Hydroxyethyl)glutathione|C14875	396.1082212	-1	[M+HCOO]-	UUZCUSQQEJSIHR-YUMQZZPRSA-N	C12H21N3O7S	C(CC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	175.5859097
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine|C14876	206.049229	-1	[M-H]-	NAYOYSKSFGMFOB-LURJTMIESA-N	C7H13NO4S	CC(=O)N[C@@H](CSCCO)C(=O)O	N-acyl-alpha amino acids	143.5325818
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine|C14876	228.031229	-1	[M+Na-2H]-	NAYOYSKSFGMFOB-LURJTMIESA-N	C7H13NO4S	CC(=O)N[C@@H](CSCCO)C(=O)O	N-acyl-alpha amino acids	145.0092311
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine|C14876	252.054729	-1	[M+HCOO]-	NAYOYSKSFGMFOB-LURJTMIESA-N	C7H13NO4S	CC(=O)N[C@@H](CSCCO)C(=O)O	N-acyl-alpha amino acids	146.7008914
S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine|C14877	339.0880741	-1	[M-H]-	QTHQULFDYKSQCN-ZETCQYMHSA-N	C12H16N6O4S	CC(=O)N[C@@H](CSCCN1C=NC2=C1C(=O)N=C(N2)N)C(=O)O	N-acyl-L-alpha-amino acids	172.2283403
S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine|C14877	361.0700741	-1	[M+Na-2H]-	QTHQULFDYKSQCN-ZETCQYMHSA-N	C12H16N6O4S	CC(=O)N[C@@H](CSCCN1C=NC2=C1C(=O)N=C(N2)N)C(=O)O	N-acyl-L-alpha-amino acids	172.2461092
S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine|C14877	385.0935741	-1	[M+HCOO]-	QTHQULFDYKSQCN-ZETCQYMHSA-N	C12H16N6O4S	CC(=O)N[C@@H](CSCCN1C=NC2=C1C(=O)N=C(N2)N)C(=O)O	N-acyl-L-alpha-amino acids	172.3866581
6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol|C14878	319.2642307	-1	[M-H]-	JGPUZUZZOULXJW-VLWKOFFBSA-N	C21H36O2	C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C)O)C)[C@@]4([C@@H]1C[C@H](CC4)O)C	Androgens and derivatives	186.8023165
6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol|C14878	341.2462307	-1	[M+Na-2H]-	JGPUZUZZOULXJW-VLWKOFFBSA-N	C21H36O2	C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C)O)C)[C@@]4([C@@H]1C[C@H](CC4)O)C	Androgens and derivatives	187.4089019
6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol|C14878	365.2697307	-1	[M+HCOO]-	JGPUZUZZOULXJW-VLWKOFFBSA-N	C21H36O2	C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C)O)C)[C@@]4([C@@H]1C[C@H](CC4)O)C	Androgens and derivatives	188.2190388
17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol|C14879	351.2693161	-1	[M-H]-	SIECXYXJFIDLDH-JNFBOQJPSA-N	C25H36O	C[C@]12CCC(=C3C=CC=C3)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@]5(C)O)C	Androstane steroids	198.7115795
17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol|C14879	373.2513161	-1	[M+Na-2H]-	SIECXYXJFIDLDH-JNFBOQJPSA-N	C25H36O	C[C@]12CCC(=C3C=CC=C3)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@]5(C)O)C	Androstane steroids	199.2873084
17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol|C14879	397.2748161	-1	[M+HCOO]-	SIECXYXJFIDLDH-JNFBOQJPSA-N	C25H36O	C[C@]12CCC(=C3C=CC=C3)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@]5(C)O)C	Androstane steroids	200.0766826
16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone|C14880	437.2333245	-1	[M-H]-	PDWGBWJIJZYLQQ-IIJNRFJRSA-N	C27H34O5	CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C6=CC=CO6	Gluco/mineralocorticoids, progestogins and derivatives	206.5822693
16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone|C14880	459.2153245	-1	[M+Na-2H]-	PDWGBWJIJZYLQQ-IIJNRFJRSA-N	C27H34O5	CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C6=CC=CO6	Gluco/mineralocorticoids, progestogins and derivatives	207.5759159
16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone|C14880	483.2388245	-1	[M+HCOO]-	PDWGBWJIJZYLQQ-IIJNRFJRSA-N	C27H34O5	CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C6=CC=CO6	Gluco/mineralocorticoids, progestogins and derivatives	208.8230155
17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone|C14881	329.2121951	-1	[M-H]-	JSXFOYUNEYPEME-BRLQAUDHSA-N	C21H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24CCC(=O)O4)CC[C@@H]5[C@@H]3CCC(=O)C5	Steroid lactones	189.8795894
17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone|C14881	351.1941951	-1	[M+Na-2H]-	JSXFOYUNEYPEME-BRLQAUDHSA-N	C21H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24CCC(=O)O4)CC[C@@H]5[C@@H]3CCC(=O)C5	Steroid lactones	190.0826674
17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone|C14881	375.2176951	-1	[M+HCOO]-	JSXFOYUNEYPEME-BRLQAUDHSA-N	C21H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24CCC(=O)O4)CC[C@@H]5[C@@H]3CCC(=O)C5	Steroid lactones	190.4567088
2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol|C14882	305.2485806	-1	[M-H]-	GKHMLMUXODLNKN-NZPOWLKHSA-N	C20H34O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C[C@@H]1O)C	Androgens and derivatives	182.2306099
2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol|C14882	327.2305806	-1	[M+Na-2H]-	GKHMLMUXODLNKN-NZPOWLKHSA-N	C20H34O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C[C@@H]1O)C	Androgens and derivatives	182.6480669
2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol|C14882	351.2540806	-1	[M+HCOO]-	GKHMLMUXODLNKN-NZPOWLKHSA-N	C20H34O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C[C@@H]1O)C	Androgens and derivatives	183.2462753
cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid ethyl ester|C14884	288.1604938	-1	[M-H]-	GVIQKSWGRJBTDB-CJNGLKHVSA-N	C17H23NO3	CCOC(=O)[C@@H]1CC[C@H]2C3=C(CCN2C1)C=C(C=C3)OC	Tetrahydroisoquinolines	176.2148983
cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid ethyl ester|C14884	310.1424938	-1	[M+Na-2H]-	GVIQKSWGRJBTDB-CJNGLKHVSA-N	C17H23NO3	CCOC(=O)[C@@H]1CC[C@H]2C3=C(CCN2C1)C=C(C=C3)OC	Tetrahydroisoquinolines	176.2932765
cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid ethyl ester|C14884	334.1659938	-1	[M+HCOO]-	GVIQKSWGRJBTDB-CJNGLKHVSA-N	C17H23NO3	CCOC(=O)[C@@H]1CC[C@H]2C3=C(CCN2C1)C=C(C=C3)OC	Tetrahydroisoquinolines	176.5137196
9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione|C14885	331.1714731	-1	[M-H]-	IZLVPOBNINIXJM-BUMFJRDRSA-N	C20H25FO3	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2(C1=O)C)O)F)C	Androgens and derivatives	186.0234171
9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione|C14885	353.1534731	-1	[M+Na-2H]-	IZLVPOBNINIXJM-BUMFJRDRSA-N	C20H25FO3	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2(C1=O)C)O)F)C	Androgens and derivatives	186.0878092
9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione|C14885	377.1769731	-1	[M+HCOO]-	IZLVPOBNINIXJM-BUMFJRDRSA-N	C20H25FO3	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2(C1=O)C)O)F)C	Androgens and derivatives	186.3009637
16beta-Fluoroandrost-4-ene-3,17-dione|C14886	303.1765585	-1	[M-H]-	WVGGMHNJNOYSMF-HKQXQEGQSA-N	C19H25FO2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)F)C	Androgens and derivatives	180.1645363
16beta-Fluoroandrost-4-ene-3,17-dione|C14886	325.1585585	-1	[M+Na-2H]-	WVGGMHNJNOYSMF-HKQXQEGQSA-N	C19H25FO2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)F)C	Androgens and derivatives	180.1014549
16beta-Fluoroandrost-4-ene-3,17-dione|C14886	349.1820585	-1	[M+HCOO]-	WVGGMHNJNOYSMF-HKQXQEGQSA-N	C19H25FO2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)F)C	Androgens and derivatives	180.1688807
11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one|C14887	315.196545	-1	[M-H]-	JYSKGJQTRZNVIX-QMNUTNMBSA-N	C20H28O3	C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O	Androgens and derivatives	184.5919985
11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one|C14887	337.178545	-1	[M+Na-2H]-	JYSKGJQTRZNVIX-QMNUTNMBSA-N	C20H28O3	C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O	Androgens and derivatives	184.7707591
11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one|C14887	361.202045	-1	[M+HCOO]-	JYSKGJQTRZNVIX-QMNUTNMBSA-N	C20H28O3	C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O	Androgens and derivatives	185.1084403
5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate|C14889	349.2184233	-1	[M-H]-	WACIVNIHJKQSFP-NSFMUAGPSA-N	C21H31FO3	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H](C(=O)C4)F)C)C	Steroid esters	188.3998487
5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate|C14889	371.2004233	-1	[M+Na-2H]-	WACIVNIHJKQSFP-NSFMUAGPSA-N	C21H31FO3	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H](C(=O)C4)F)C)C	Steroid esters	188.8496862
5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate|C14889	395.2239233	-1	[M+HCOO]-	WACIVNIHJKQSFP-NSFMUAGPSA-N	C21H31FO3	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H](C(=O)C4)F)C)C	Steroid esters	189.4891615
17beta-Hydroxy-6beta-methylandrost-4-en-3-one|C14890	301.2172804	-1	[M-H]-	QRHBXQAFGLVWFW-BEQVDIJNSA-N	C20H30O2	C[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)O	Androgens and derivatives	181.837961
17beta-Hydroxy-6beta-methylandrost-4-en-3-one|C14890	323.1992804	-1	[M+Na-2H]-	QRHBXQAFGLVWFW-BEQVDIJNSA-N	C20H30O2	C[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)O	Androgens and derivatives	182.0665596
17beta-Hydroxy-6beta-methylandrost-4-en-3-one|C14890	347.2227804	-1	[M+HCOO]-	QRHBXQAFGLVWFW-BEQVDIJNSA-N	C20H30O2	C[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)O	Androgens and derivatives	182.4557659
7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one|C14891	317.2121951	-1	[M-H]-	HBNWWAPEFHXKKT-QMNUTNMBSA-N	C20H30O3	C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	185.2069516
7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one|C14891	339.1941951	-1	[M+Na-2H]-	HBNWWAPEFHXKKT-QMNUTNMBSA-N	C20H30O3	C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	185.4948483
7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one|C14891	363.2176951	-1	[M+HCOO]-	HBNWWAPEFHXKKT-QMNUTNMBSA-N	C20H30O3	C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O	Androgens and derivatives	185.9530708
17-Allylestra-1,3,5(10)-triene-3,17beta-diol|C14892	311.2016304	-1	[M-H]-	XEKBJRSLNPZRAN-MJCUULBUSA-N	C21H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	186.3866934
17-Allylestra-1,3,5(10)-triene-3,17beta-diol|C14892	333.1836304	-1	[M+Na-2H]-	XEKBJRSLNPZRAN-MJCUULBUSA-N	C21H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	186.4738231
17-Allylestra-1,3,5(10)-triene-3,17beta-diol|C14892	357.2071304	-1	[M+HCOO]-	XEKBJRSLNPZRAN-MJCUULBUSA-N	C21H28O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	186.7174945
2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile|C14893	315.0694262	-1	[M-H]-	DTMPHIBDOAJNRF-ZZEZOPTASA-N	C20H13ClN2	C1=CC=C(C=C1)/C(=C(\C#N)/C2=CC=C(C=C2)Cl)/C3=CC=CC=N3	Stilbenes	170.5907379
2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile|C14893	337.0514262	-1	[M+Na-2H]-	DTMPHIBDOAJNRF-ZZEZOPTASA-N	C20H13ClN2	C1=CC=C(C=C1)/C(=C(\C#N)/C2=CC=C(C=C2)Cl)/C3=CC=CC=N3	Stilbenes	169.5209066
2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile|C14893	361.0749262	-1	[M+HCOO]-	DTMPHIBDOAJNRF-ZZEZOPTASA-N	C20H13ClN2	C1=CC=C(C=C1)/C(=C(\C#N)/C2=CC=C(C=C2)Cl)/C3=CC=CC=N3	Stilbenes	168.4893861
3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone|C14894	329.1030384	-1	[M-H]-	JWFZPJWPSOPULW-RMKNXTFCSA-N	C18H18O6	COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)OC)O)OC	2'-Hydroxychalcones	179.6116884
3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone|C14894	351.0850384	-1	[M+Na-2H]-	JWFZPJWPSOPULW-RMKNXTFCSA-N	C18H18O6	COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)OC)O)OC	2'-Hydroxychalcones	179.5921936
3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone|C14894	375.1085384	-1	[M+HCOO]-	JWFZPJWPSOPULW-RMKNXTFCSA-N	C18H18O6	COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)OC)O)OC	2'-Hydroxychalcones	179.7146805
1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one|C14895	463.1609473	-1	[M-H]-	HPTDGVAHRUTYLD-MDZDMXLPSA-N	C23H28O10	COC1=CC(=C(C(=C1/C=C/C(=O)C2=C(C(=C(C(=C2OC)OC)OC)OC)O)OC)OC)OC	2'-Hydroxychalcones	216.2136917
1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one|C14895	485.1429473	-1	[M+Na-2H]-	HPTDGVAHRUTYLD-MDZDMXLPSA-N	C23H28O10	COC1=CC(=C(C(=C1/C=C/C(=O)C2=C(C(=C(C(=C2OC)OC)OC)OC)O)OC)OC)OC	2'-Hydroxychalcones	217.4970409
1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one|C14895	509.1664473	-1	[M+HCOO]-	HPTDGVAHRUTYLD-MDZDMXLPSA-N	C23H28O10	COC1=CC(=C(C(=C1/C=C/C(=O)C2=C(C(=C(C(=C2OC)OC)OC)OC)O)OC)OC)OC	2'-Hydroxychalcones	219.0574806
1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone|C14896	268.134279	-1	[M-H]-	ACFSRZSOLKNILS-UHFFFAOYSA-N	C17H19NO2	CN1C(=O)C=CC=C1C2CCC3=C(C2)C=CC(=C3)OC	Tetralins	171.1117504
1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone|C14896	290.116279	-1	[M+Na-2H]-	ACFSRZSOLKNILS-UHFFFAOYSA-N	C17H19NO2	CN1C(=O)C=CC=C1C2CCC3=C(C2)C=CC(=C3)OC	Tetralins	170.7876577
1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone|C14896	314.139779	-1	[M+HCOO]-	ACFSRZSOLKNILS-UHFFFAOYSA-N	C17H19NO2	CN1C(=O)C=CC=C1C2CCC3=C(C2)C=CC(=C3)OC	Tetralins	170.5649517
p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol|C14897	251.1077299	-1	[M-H]-	JDCCZPOXMJXBKS-UHFFFAOYSA-N	C17H16O2	COC1=CC2=C(C=C1)C=C(CC2)C3=CC=C(C=C3)O	Phenylnaphthalenes	165.5260606
p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol|C14897	273.0897299	-1	[M+Na-2H]-	JDCCZPOXMJXBKS-UHFFFAOYSA-N	C17H16O2	COC1=CC2=C(C=C1)C=C(CC2)C3=CC=C(C=C3)O	Phenylnaphthalenes	164.9997179
p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol|C14897	297.1132299	-1	[M+HCOO]-	JDCCZPOXMJXBKS-UHFFFAOYSA-N	C17H16O2	COC1=CC2=C(C=C1)C=C(CC2)C3=CC=C(C=C3)O	Phenylnaphthalenes	164.5492173
4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone|C14898	241.12338	-1	[M-H]-	XPJANFHNOXAWAT-UHFFFAOYSA-N	C16H18O2	C1CC2=CC(=O)CCC2CC1C3=CC=C(C=C3)O	Cyclohexylphenols	164.9261587
4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone|C14898	263.10538	-1	[M+Na-2H]-	XPJANFHNOXAWAT-UHFFFAOYSA-N	C16H18O2	C1CC2=CC(=O)CCC2CC1C3=CC=C(C=C3)O	Cyclohexylphenols	164.7665419
4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone|C14898	287.12888	-1	[M+HCOO]-	XPJANFHNOXAWAT-UHFFFAOYSA-N	C16H18O2	C1CC2=CC(=O)CCC2CC1C3=CC=C(C=C3)O	Cyclohexylphenols	164.7142123
3-Dehydro-L-gulonate 6-phosphate|C14899	273.0016833	-1	[M-H]-	BDUIIKXSXFDPEC-LWKDLAHASA-N	C6H11O10P	C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)OP(=O)(O)O	Pentose phosphates	148.0605608
3-Dehydro-L-gulonate 6-phosphate|C14899	294.9836833	-1	[M+Na-2H]-	BDUIIKXSXFDPEC-LWKDLAHASA-N	C6H11O10P	C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)OP(=O)(O)O	Pentose phosphates	148.4427733
3-Dehydro-L-gulonate 6-phosphate|C14899	319.0071833	-1	[M+HCOO]-	BDUIIKXSXFDPEC-LWKDLAHASA-N	C6H11O10P	C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)OP(=O)(O)O	Pentose phosphates	148.9596181
6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone|C14900	254.1186289	-1	[M-H]-	ZJPDJIYPZYRXEC-UHFFFAOYSA-N	C16H17NO2	COC1=CC2=C(CC(CC2)C3=CC=CC(=O)N3)C=C1	Tetralins	166.2697453
6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone|C14900	276.1006289	-1	[M+Na-2H]-	ZJPDJIYPZYRXEC-UHFFFAOYSA-N	C16H17NO2	COC1=CC2=C(CC(CC2)C3=CC=CC(=O)N3)C=C1	Tetralins	165.8774665
6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone|C14900	300.1241289	-1	[M+HCOO]-	ZJPDJIYPZYRXEC-UHFFFAOYSA-N	C16H17NO2	COC1=CC2=C(CC(CC2)C3=CC=CC(=O)N3)C=C1	Tetralins	165.575613
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone|C14901	254.1186289	-1	[M-H]-	APBIVLKQBBISBA-UHFFFAOYSA-N	C16H17NO2	CN1C(=O)C=CC=C1C2CCC3=C(C2)C=CC(=C3)O	Tetralins	165.9621053
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone|C14901	276.1006289	-1	[M+Na-2H]-	APBIVLKQBBISBA-UHFFFAOYSA-N	C16H17NO2	CN1C(=O)C=CC=C1C2CCC3=C(C2)C=CC(=C3)O	Tetralins	165.5564968
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone|C14901	300.1241289	-1	[M+HCOO]-	APBIVLKQBBISBA-UHFFFAOYSA-N	C16H17NO2	CN1C(=O)C=CC=C1C2CCC3=C(C2)C=CC(=C3)O	Tetralins	165.2388657
6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone|C14902	240.1029788	-1	[M-H]-	JGEYQYCTIZLFCB-UHFFFAOYSA-N	C15H15NO2	C1CC2=C(CC1C3=CC=CC(=O)N3)C=CC(=C2)O	Tetralins	161.1730279
6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone|C14902	262.0849788	-1	[M+Na-2H]-	JGEYQYCTIZLFCB-UHFFFAOYSA-N	C15H15NO2	C1CC2=C(CC1C3=CC=CC(=O)N3)C=CC(=C2)O	Tetralins	160.7382803
6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone|C14902	286.1084788	-1	[M+HCOO]-	JGEYQYCTIZLFCB-UHFFFAOYSA-N	C15H15NO2	C1CC2=C(CC1C3=CC=CC(=O)N3)C=CC(=C2)O	Tetralins	160.3839054
2,3-Bis(p-hydroxyphenyl)acrylonitrile|C14903	236.0716787	-1	[M-H]-	UAUCPJKNJJZFOE-UKTHLTGXSA-N	C15H11NO2	C1=CC(=CC=C1/C=C(\C#N)/C2=CC=C(C=C2)O)O	Stilbenes	155.1368363
2,3-Bis(p-hydroxyphenyl)acrylonitrile|C14903	258.0536787	-1	[M+Na-2H]-	UAUCPJKNJJZFOE-UKTHLTGXSA-N	C15H11NO2	C1=CC(=CC=C1/C=C(\C#N)/C2=CC=C(C=C2)O)O	Stilbenes	154.6818104
2,3-Bis(p-hydroxyphenyl)acrylonitrile|C14903	282.0771787	-1	[M+HCOO]-	UAUCPJKNJJZFOE-UKTHLTGXSA-N	C15H11NO2	C1=CC(=CC=C1/C=C(\C#N)/C2=CC=C(C=C2)O)O	Stilbenes	154.2997595
alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile|C14904	235.0876631	-1	[M-H]-	RQWSCDRFGHLEGJ-NTEUORMPSA-N	C15H12N2O	COC1=CC=C(C=C1)/C(=C/C2=CN=CC=C2)/C#N	Anisoles	157.4752286
alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile|C14904	257.0696631	-1	[M+Na-2H]-	RQWSCDRFGHLEGJ-NTEUORMPSA-N	C15H12N2O	COC1=CC=C(C=C1)/C(=C/C2=CN=CC=C2)/C#N	Anisoles	157.1988353
alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile|C14904	281.0931631	-1	[M+HCOO]-	RQWSCDRFGHLEGJ-NTEUORMPSA-N	C15H12N2O	COC1=CC=C(C=C1)/C(=C/C2=CN=CC=C2)/C#N	Anisoles	157.0130953
2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol|C14905	265.0192205	-1	[M-H]-	QDWRDRBFKBWHQR-UHFFFAOYSA-N	C14H12Cl2O	C1=CC=C(C(=C1)C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	153.2875133
2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol|C14905	287.0012205	-1	[M+Na-2H]-	QDWRDRBFKBWHQR-UHFFFAOYSA-N	C14H12Cl2O	C1=CC=C(C(=C1)C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	153.0031626
2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol|C14905	311.0247205	-1	[M+HCOO]-	QDWRDRBFKBWHQR-UHFFFAOYSA-N	C14H12Cl2O	C1=CC=C(C(=C1)C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	152.8057691
(5alpha,17beta)-3-Methyl-androst-2-en-17-ol|C14906	287.2380159	-1	[M-H]-	QAIMFJMXMJSLSI-RBZZARIASA-N	C20H32O	CC1=CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C	Androstane steroids	182.1732258
(5alpha,17beta)-3-Methyl-androst-2-en-17-ol|C14906	309.2200159	-1	[M+Na-2H]-	QAIMFJMXMJSLSI-RBZZARIASA-N	C20H32O	CC1=CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C	Androstane steroids	182.4325975
(5alpha,17beta)-3-Methyl-androst-2-en-17-ol|C14906	333.2435159	-1	[M+HCOO]-	QAIMFJMXMJSLSI-RBZZARIASA-N	C20H32O	CC1=CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C	Androstane steroids	182.8565785
7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one|C14907	301.1808949	-1	[M-H]-	MXWNAVKICSVPAC-JUKXBMAYSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=CC(=O)C=C[C@]34C)O	Androgens and derivatives	179.7089127
7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one|C14907	323.1628949	-1	[M+Na-2H]-	MXWNAVKICSVPAC-JUKXBMAYSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=CC(=O)C=C[C@]34C)O	Androgens and derivatives	179.7115063
7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one|C14907	347.1863949	-1	[M+HCOO]-	MXWNAVKICSVPAC-JUKXBMAYSA-N	C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=CC(=O)C=C[C@]34C)O	Androgens and derivatives	179.8510377
3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one|C14908	288.1604938	-1	[M-H]-	BOBCQOOZINHVMK-UHFFFAOYSA-N	C17H23NO3	CCC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	176.7788472
3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one|C14908	310.1424938	-1	[M+Na-2H]-	BOBCQOOZINHVMK-UHFFFAOYSA-N	C17H23NO3	CCC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	176.9300941
3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one|C14908	334.1659938	-1	[M+HCOO]-	BOBCQOOZINHVMK-UHFFFAOYSA-N	C17H23NO3	CCC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	177.2303421
9alpha-Hydroxyandrosta-1,4-diene-3,17-dione|C14909	299.1652448	-1	[M-H]-	JCEUDJXAQHPZGL-PLOWYNNNSA-N	C19H24O3	C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O	Androgens and derivatives	179.4958192
9alpha-Hydroxyandrosta-1,4-diene-3,17-dione|C14909	321.1472448	-1	[M+Na-2H]-	JCEUDJXAQHPZGL-PLOWYNNNSA-N	C19H24O3	C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O	Androgens and derivatives	179.4106192
9alpha-Hydroxyandrosta-1,4-diene-3,17-dione|C14909	345.1707448	-1	[M+HCOO]-	JCEUDJXAQHPZGL-PLOWYNNNSA-N	C19H24O3	C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O	Androgens and derivatives	179.4529403
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one|C14910	337.1984368	-1	[M-H]-	XRZWBBRIKOQLPC-TULRTYAESA-N	C20H28F2O2	C[C@]12CCC(=O)C(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)(F)F	Androgens and derivatives	187.4894489
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one|C14910	359.1804368	-1	[M+Na-2H]-	XRZWBBRIKOQLPC-TULRTYAESA-N	C20H28F2O2	C[C@]12CCC(=O)C(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)(F)F	Androgens and derivatives	187.6890306
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one|C14910	383.2039368	-1	[M+HCOO]-	XRZWBBRIKOQLPC-TULRTYAESA-N	C20H28F2O2	C[C@]12CCC(=O)C(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)(F)F	Androgens and derivatives	188.0519079
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one|C14911	291.196545	-1	[M-H]-	KMTXKMXDKGLFCK-DJUKHWRNSA-N	C18H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(COC(=O)C4)C	Steroid lactones	178.2420867
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one|C14911	313.178545	-1	[M+Na-2H]-	KMTXKMXDKGLFCK-DJUKHWRNSA-N	C18H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(COC(=O)C4)C	Steroid lactones	178.3542904
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one|C14911	337.202045	-1	[M+HCOO]-	KMTXKMXDKGLFCK-DJUKHWRNSA-N	C18H28O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(COC(=O)C4)C	Steroid lactones	178.6127716
1,2,4,5-Tetrahydrotestolactone|C14912	303.196545	-1	[M-H]-	CXFWIKINSICEBC-ARKCUIHYSA-N	C19H28O3	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C	Naphthopyrans	182.105426
1,2,4,5-Tetrahydrotestolactone|C14912	325.178545	-1	[M+Na-2H]-	CXFWIKINSICEBC-ARKCUIHYSA-N	C19H28O3	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C	Naphthopyrans	182.2666568
1,2,4,5-Tetrahydrotestolactone|C14912	349.202045	-1	[M+HCOO]-	CXFWIKINSICEBC-ARKCUIHYSA-N	C19H28O3	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C	Naphthopyrans	182.5842805
17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate|C14913	333.2071097	-1	[M-H]-	RTUBLLIENXGPSS-SHUFMVBLSA-N	C20H30O4	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)O4)C)C	Steroid lactones	186.0431587
17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate|C14913	355.1891097	-1	[M+Na-2H]-	RTUBLLIENXGPSS-SHUFMVBLSA-N	C20H30O4	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)O4)C)C	Steroid lactones	186.4145887
17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate|C14913	379.2126097	-1	[M+HCOO]-	RTUBLLIENXGPSS-SHUFMVBLSA-N	C20H30O4	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)O4)C)C	Steroid lactones	186.9660792
3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine|C14914	430.1840335	-1	[M-H]-	WSFHWKVFVZZVNI-FQJIPJFPSA-N	C23H36Cl3N	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCCl)CCCl)CC=C4[C@@]3(CC[C@@H](C4)Cl)C	Azasteroids and derivatives	199.7172799
3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine|C14914	452.1660335	-1	[M+Na-2H]-	WSFHWKVFVZZVNI-FQJIPJFPSA-N	C23H36Cl3N	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCCl)CCCl)CC=C4[C@@]3(CC[C@@H](C4)Cl)C	Azasteroids and derivatives	200.8416886
3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine|C14914	476.1895335	-1	[M+HCOO]-	WSFHWKVFVZZVNI-FQJIPJFPSA-N	C23H36Cl3N	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCCl)CCCl)CC=C4[C@@]3(CC[C@@H](C4)Cl)C	Azasteroids and derivatives	202.2240186
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol|C14915	337.253666	-1	[M-H]-	OYOVFIJVSKWVLT-LQDRYOBXSA-N	C24H34O	C[C@]12CCC(=C3C=CC=C3)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@@H]5O)C	Androstane steroids	193.6484491
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol|C14915	359.235666	-1	[M+Na-2H]-	OYOVFIJVSKWVLT-LQDRYOBXSA-N	C24H34O	C[C@]12CCC(=C3C=CC=C3)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@@H]5O)C	Androstane steroids	194.0486586
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol|C14915	383.259166	-1	[M+HCOO]-	OYOVFIJVSKWVLT-LQDRYOBXSA-N	C24H34O	C[C@]12CCC(=C3C=CC=C3)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@@H]5O)C	Androstane steroids	194.641889
Nirvanol|C14916	203.0825777	-1	[M-H]-	UDTWZFJEMMUFLC-UHFFFAOYSA-N	C11H12N2O2	CCC1(C(=O)NC(=O)N1)C2=CC=CC=C2	Phenylhydantoins	146.9196948
Nirvanol|C14916	225.0645777	-1	[M+Na-2H]-	UDTWZFJEMMUFLC-UHFFFAOYSA-N	C11H12N2O2	CCC1(C(=O)NC(=O)N1)C2=CC=CC=C2	Phenylhydantoins	147.1168665
Nirvanol|C14916	249.0880777	-1	[M+HCOO]-	UDTWZFJEMMUFLC-UHFFFAOYSA-N	C11H12N2O2	CCC1(C(=O)NC(=O)N1)C2=CC=CC=C2	Phenylhydantoins	147.4263757
9-Thiocyanato-androst-4-ene-3,11,17-trione|C14917	356.1325648	-1	[M-H]-	DWIXJBBZGSOVLL-ZESOOZHZSA-N	C20H23NO3S	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CCC4=O)C)SC#N	Androgens and derivatives	188.6460363
9-Thiocyanato-androst-4-ene-3,11,17-trione|C14917	378.1145648	-1	[M+Na-2H]-	DWIXJBBZGSOVLL-ZESOOZHZSA-N	C20H23NO3S	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CCC4=O)C)SC#N	Androgens and derivatives	188.6979166
9-Thiocyanato-androst-4-ene-3,11,17-trione|C14917	402.1380648	-1	[M+HCOO]-	DWIXJBBZGSOVLL-ZESOOZHZSA-N	C20H23NO3S	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CCC4=O)C)SC#N	Androgens and derivatives	188.896953
9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione|C14918	419.1227071	-1	[M-H]-	CTHNQUQSBBJQFV-VMYXTEHFSA-N	C22H29BrO3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]3(C(=O)C[C@@]2([C@H]1C(=O)C)C)Br)C	Gluco/mineralocorticoids, progestogins and derivatives	200.5204936
9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione|C14918	441.1047071	-1	[M+Na-2H]-	CTHNQUQSBBJQFV-VMYXTEHFSA-N	C22H29BrO3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]3(C(=O)C[C@@]2([C@H]1C(=O)C)C)Br)C	Gluco/mineralocorticoids, progestogins and derivatives	201.5094001
9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione|C14918	465.1282071	-1	[M+HCOO]-	CTHNQUQSBBJQFV-VMYXTEHFSA-N	C22H29BrO3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]3(C(=O)C[C@@]2([C@H]1C(=O)C)C)Br)C	Gluco/mineralocorticoids, progestogins and derivatives	202.7411642
17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one|C14919	347.2591453	-1	[M-H]-	WACMAERIMWMBMZ-BOQKZASQSA-N	C22H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)COC)C	Androgens and derivatives	191.4405333
17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one|C14919	369.2411453	-1	[M+Na-2H]-	WACMAERIMWMBMZ-BOQKZASQSA-N	C22H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)COC)C	Androgens and derivatives	192.1727866
17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one|C14919	393.2646453	-1	[M+HCOO]-	WACMAERIMWMBMZ-BOQKZASQSA-N	C22H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)COC)C	Androgens and derivatives	193.1244921
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide|C14920	252.0665933	-1	[M-H]-	SXZBHKWBYLGFFJ-UHFFFAOYSA-N	C15H11NO3	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)O2	Coumarins and derivatives	161.0980747
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide|C14920	274.0485933	-1	[M+Na-2H]-	SXZBHKWBYLGFFJ-UHFFFAOYSA-N	C15H11NO3	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)O2	Coumarins and derivatives	160.4744529
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide|C14920	298.0720933	-1	[M+HCOO]-	SXZBHKWBYLGFFJ-UHFFFAOYSA-N	C15H11NO3	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)O2	Coumarins and derivatives	159.907142
3-Oxo-N-phenyl-N-(phenylmethyl)butanamide|C14921	266.1186289	-1	[M-H]-	GCHBRJVXCCESDN-UHFFFAOYSA-N	C17H17NO2	CC(=O)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC=C2	Anilides	165.8143549
3-Oxo-N-phenyl-N-(phenylmethyl)butanamide|C14921	288.1006289	-1	[M+Na-2H]-	GCHBRJVXCCESDN-UHFFFAOYSA-N	C17H17NO2	CC(=O)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC=C2	Anilides	165.5581232
3-Oxo-N-phenyl-N-(phenylmethyl)butanamide|C14921	312.1241289	-1	[M+HCOO]-	GCHBRJVXCCESDN-UHFFFAOYSA-N	C17H17NO2	CC(=O)CC(=O)N(CC1=CC=CC=C1)C2=CC=CC=C2	Anilides	165.3899177
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate|C14922	403.1948308	-1	[M-H]-	YYFCRMZCEYYPDO-SSKFVTQDSA-N	C23H32O4S	CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)SC(=O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	200.5944097
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate|C14922	425.1768308	-1	[M+Na-2H]-	YYFCRMZCEYYPDO-SSKFVTQDSA-N	C23H32O4S	CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)SC(=O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	201.4572125
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate|C14922	449.2003308	-1	[M+HCOO]-	YYFCRMZCEYYPDO-SSKFVTQDSA-N	C23H32O4S	CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)SC(=O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	202.5548602
12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione|C14923	377.1888728	-1	[M-H]-	LSUMZADQUYYJTQ-VUIPWDCGSA-N	C22H31ClO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)(CCl)O)C	Gluco/mineralocorticoids, progestogins and derivatives	195.937226
12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione|C14923	399.1708728	-1	[M+Na-2H]-	LSUMZADQUYYJTQ-VUIPWDCGSA-N	C22H31ClO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)(CCl)O)C	Gluco/mineralocorticoids, progestogins and derivatives	196.6279183
12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione|C14923	423.1943728	-1	[M+HCOO]-	LSUMZADQUYYJTQ-VUIPWDCGSA-N	C22H31ClO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)(CCl)O)C	Gluco/mineralocorticoids, progestogins and derivatives	197.5351798
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate|C14924	411.2176744	-1	[M-H]-	VFSIJASPRGEZJU-PZLPAFFHSA-N	C25H32O5	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	Steroid esters	201.7910884
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate|C14924	433.1996744	-1	[M+Na-2H]-	VFSIJASPRGEZJU-PZLPAFFHSA-N	C25H32O5	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	Steroid esters	202.8744532
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate|C14924	457.2231744	-1	[M+HCOO]-	VFSIJASPRGEZJU-PZLPAFFHSA-N	C25H32O5	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	Steroid esters	204.2183511
17beta-Hydroxy-2-methylandrost-1,4-dien-3-one|C14925	299.2016304	-1	[M-H]-	KRLNSPRYFLSTPO-GJCUDGATSA-N	C20H28O2	CC1=C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4O)C)C	Androgens and derivatives	181.7527357
17beta-Hydroxy-2-methylandrost-1,4-dien-3-one|C14925	321.1836304	-1	[M+Na-2H]-	KRLNSPRYFLSTPO-GJCUDGATSA-N	C20H28O2	CC1=C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4O)C)C	Androgens and derivatives	181.8559689
17beta-Hydroxy-2-methylandrost-1,4-dien-3-one|C14925	345.2071304	-1	[M+HCOO]-	KRLNSPRYFLSTPO-GJCUDGATSA-N	C20H28O2	CC1=C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4O)C)C	Androgens and derivatives	182.1068228
3-Hydroxy-2-(4-morpholinylmethyl)estra-1,3,5(10)-trien-17-one|C14926	368.2230941	-1	[M-H]-	FJWJRQPFLAFCSE-KQZHTCIUSA-N	C23H31NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)CN5CCOCC5)O	Estrogens and derivatives	192.5494945
3-Hydroxy-2-(4-morpholinylmethyl)estra-1,3,5(10)-trien-17-one|C14926	390.2050941	-1	[M+Na-2H]-	FJWJRQPFLAFCSE-KQZHTCIUSA-N	C23H31NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)CN5CCOCC5)O	Estrogens and derivatives	192.8388788
3-Hydroxy-2-(4-morpholinylmethyl)estra-1,3,5(10)-trien-17-one|C14926	414.2285941	-1	[M+HCOO]-	FJWJRQPFLAFCSE-KQZHTCIUSA-N	C23H31NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)CN5CCOCC5)O	Estrogens and derivatives	193.3074652
N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide|C14927	288.0335789	-1	[M-H]-	GYWNNCXXIZAQAK-UHFFFAOYSA-N	C14H11NO4S	CS(=O)(=O)NC1=CC2=C(C=C1)OC(=O)C3=CC=CC=C32	Coumarins and derivatives	163.1583386
N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide|C14927	310.0155789	-1	[M+Na-2H]-	GYWNNCXXIZAQAK-UHFFFAOYSA-N	C14H11NO4S	CS(=O)(=O)NC1=CC2=C(C=C1)OC(=O)C3=CC=CC=C32	Coumarins and derivatives	162.5870138
N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide|C14927	334.0390789	-1	[M+HCOO]-	GYWNNCXXIZAQAK-UHFFFAOYSA-N	C14H11NO4S	CS(=O)(=O)NC1=CC2=C(C=C1)OC(=O)C3=CC=CC=C32	Coumarins and derivatives	162.0810432
17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate|C14928	439.332979	-1	[M-H]-	GHSYWLKHFMASTM-FEZCWRLCSA-N	C28H44N2O2	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=NCCCN5CCCC5)C)C	Steroid esters	197.6315661
17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate|C14928	461.314979	-1	[M+Na-2H]-	GHSYWLKHFMASTM-FEZCWRLCSA-N	C28H44N2O2	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=NCCCN5CCCC5)C)C	Steroid esters	199.3920252
17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate|C14928	485.338479	-1	[M+HCOO]-	GHSYWLKHFMASTM-FEZCWRLCSA-N	C28H44N2O2	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=NCCCN5CCCC5)C)C	Steroid esters	201.4768301
17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one|C14929	317.2121951	-1	[M-H]-	FXHXXRKVHPBDMR-GRLHSABHSA-N	C20H30O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)OC)C	Androgens and derivatives	184.0032794
17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one|C14929	339.1941951	-1	[M+Na-2H]-	FXHXXRKVHPBDMR-GRLHSABHSA-N	C20H30O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)OC)C	Androgens and derivatives	184.3023572
17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one|C14929	363.2176951	-1	[M+HCOO]-	FXHXXRKVHPBDMR-GRLHSABHSA-N	C20H30O3	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)OC)C	Androgens and derivatives	184.7717784
3-Methoxy-androsta-3,5-diene-7,17-dione|C14930	313.1808949	-1	[M-H]-	AUFJJDNCJZQOKS-ZESOOZHZSA-N	C20H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CCC(=C4)OC)C	Androstane steroids	183.480823
3-Methoxy-androsta-3,5-diene-7,17-dione|C14930	335.1628949	-1	[M+Na-2H]-	AUFJJDNCJZQOKS-ZESOOZHZSA-N	C20H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CCC(=C4)OC)C	Androstane steroids	183.5661327
3-Methoxy-androsta-3,5-diene-7,17-dione|C14930	359.1863949	-1	[M+HCOO]-	AUFJJDNCJZQOKS-ZESOOZHZSA-N	C20H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CCC(=C4)OC)C	Androstane steroids	183.7994717
16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol|C14931	357.2434952	-1	[M-H]-	YGVYDWADHKYSHH-PZORDLPLSA-N	C23H34O3	CCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	195.020234
16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol|C14931	379.2254952	-1	[M+Na-2H]-	YGVYDWADHKYSHH-PZORDLPLSA-N	C23H34O3	CCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	195.8959861
16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol|C14931	403.2489952	-1	[M+HCOO]-	YGVYDWADHKYSHH-PZORDLPLSA-N	C23H34O3	CCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	197.0129929
11beta-Hydroxy-5alpha-androstan-17-one|C14932	289.2172804	-1	[M-H]-	GATQSSNSIBFJTG-CUGOLFLRSA-N	C19H30O2	C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O	Androstane steroids	179.0678506
11beta-Hydroxy-5alpha-androstan-17-one|C14932	311.1992804	-1	[M+Na-2H]-	GATQSSNSIBFJTG-CUGOLFLRSA-N	C19H30O2	C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O	Androstane steroids	179.2188152
11beta-Hydroxy-5alpha-androstan-17-one|C14932	335.2227804	-1	[M+HCOO]-	GATQSSNSIBFJTG-CUGOLFLRSA-N	C19H30O2	C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O	Androstane steroids	179.5197768
17-Propyl-5alpha-androst-2-en-17beta-ol|C14933	315.2693161	-1	[M-H]-	CTFZTEDAUHSZSC-DHGBTQKMSA-N	C22H36O	CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C)O	Androstane steroids	189.4709562
17-Propyl-5alpha-androst-2-en-17beta-ol|C14933	337.2513161	-1	[M+Na-2H]-	CTFZTEDAUHSZSC-DHGBTQKMSA-N	C22H36O	CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C)O	Androstane steroids	190.0820108
17-Propyl-5alpha-androst-2-en-17beta-ol|C14933	361.2748161	-1	[M+HCOO]-	CTFZTEDAUHSZSC-DHGBTQKMSA-N	C22H36O	CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C)O	Androstane steroids	190.9019201
16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol|C14934	343.2278451	-1	[M-H]-	CVNVHOYBHQEWMN-BTOHRNCKSA-N	C22H32O3	CCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	191.844153
16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol|C14934	365.2098451	-1	[M+Na-2H]-	CVNVHOYBHQEWMN-BTOHRNCKSA-N	C22H32O3	CCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	192.4650048
16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol|C14934	389.2333451	-1	[M+HCOO]-	CVNVHOYBHQEWMN-BTOHRNCKSA-N	C22H32O3	CCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	193.2985801
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid|C14935	311.1288593	-1	[M-H]-	SQTDYMQRTGUSGR-UHFFFAOYSA-N	C19H20O4	CCC(C1=CC=CC(=C1)C(=O)O)C(C2=CC=C(C=C2)O)C(=O)C	Stilbenes	178.2510938
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid|C14935	333.1108593	-1	[M+Na-2H]-	SQTDYMQRTGUSGR-UHFFFAOYSA-N	C19H20O4	CCC(C1=CC=CC(=C1)C(=O)O)C(C2=CC=C(C=C2)O)C(=O)C	Stilbenes	178.2772332
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid|C14935	357.1343593	-1	[M+HCOO]-	SQTDYMQRTGUSGR-UHFFFAOYSA-N	C19H20O4	CCC(C1=CC=CC(=C1)C(=O)O)C(C2=CC=C(C=C2)O)C(=O)C	Stilbenes	178.4425444
2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile|C14936	268.0534418	-1	[M-H]-	CQJMTOOEWQBWPO-NTEUORMPSA-N	C16H12ClNO	COC1=CC=C(C=C1)/C(=C/C2=CC(=CC=C2)Cl)/C#N	Stilbenes	158.6336447
2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile|C14936	290.0354418	-1	[M+Na-2H]-	CQJMTOOEWQBWPO-NTEUORMPSA-N	C16H12ClNO	COC1=CC=C(C=C1)/C(=C/C2=CC(=CC=C2)Cl)/C#N	Stilbenes	158.0516727
2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile|C14936	314.0589418	-1	[M+HCOO]-	CQJMTOOEWQBWPO-NTEUORMPSA-N	C16H12ClNO	COC1=CC=C(C=C1)/C(=C/C2=CC(=CC=C2)Cl)/C#N	Stilbenes	157.5381166
6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one|C14937	376.2856944	-1	[M-H]-	YZLCCXCWOSVNPY-PWFQONRBSA-N	C23H39NO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)N(C)C)C	Gluco/mineralocorticoids, progestogins and derivatives	197.4399027
6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one|C14937	398.2676944	-1	[M+Na-2H]-	YZLCCXCWOSVNPY-PWFQONRBSA-N	C23H39NO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)N(C)C)C	Gluco/mineralocorticoids, progestogins and derivatives	198.5254792
6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one|C14937	422.2911944	-1	[M+HCOO]-	YZLCCXCWOSVNPY-PWFQONRBSA-N	C23H39NO3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)N(C)C)C	Gluco/mineralocorticoids, progestogins and derivatives	199.8688622
N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine|C14938	245.0850763	-1	[M-H]-	QHULOZHOGAMTGE-UHFFFAOYSA-N	C14H15ClN2	CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2	2-benzylaminopyridines	157.6419977
N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine|C14938	267.0670763	-1	[M+Na-2H]-	QHULOZHOGAMTGE-UHFFFAOYSA-N	C14H15ClN2	CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2	2-benzylaminopyridines	157.4976108
N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine|C14938	291.0905763	-1	[M+HCOO]-	QHULOZHOGAMTGE-UHFFFAOYSA-N	C14H15ClN2	CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2	2-benzylaminopyridines	157.443949
11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione|C14939	359.2227598	-1	[M-H]-	VSGTWMOZGFNRPM-RSWUNGFYSA-N	C22H32O4	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	194.0958977
11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione|C14939	381.2047598	-1	[M+Na-2H]-	VSGTWMOZGFNRPM-RSWUNGFYSA-N	C22H32O4	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	194.698308
11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione|C14939	405.2282598	-1	[M+HCOO]-	VSGTWMOZGFNRPM-RSWUNGFYSA-N	C22H32O4	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	195.5093914
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14940	359.1136031	-1	[M-H]-	LLAJMCLDOPZLSR-UHFFFAOYSA-N	C19H20O7	COC1=C(C(=C(C2=C1C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC)OC	8-O-methylated flavonoids	188.7552499
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14940	381.0956031	-1	[M+Na-2H]-	LLAJMCLDOPZLSR-UHFFFAOYSA-N	C19H20O7	COC1=C(C(=C(C2=C1C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC)OC	8-O-methylated flavonoids	188.777058
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14940	405.1191031	-1	[M+HCOO]-	LLAJMCLDOPZLSR-UHFFFAOYSA-N	C19H20O7	COC1=C(C(=C(C2=C1C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC)OC	8-O-methylated flavonoids	188.9488226
2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14942	431.1347325	-1	[M-H]-	GQZBZQRNQGILGI-UHFFFAOYSA-N	C22H24O9	COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC	8-O-methylated flavonoids	207.7367053
2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14942	453.1167325	-1	[M+Na-2H]-	GQZBZQRNQGILGI-UHFFFAOYSA-N	C22H24O9	COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC	8-O-methylated flavonoids	208.29317
2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14942	477.1402325	-1	[M+HCOO]-	GQZBZQRNQGILGI-UHFFFAOYSA-N	C22H24O9	COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC	8-O-methylated flavonoids	209.0587591
2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14943	401.1241678	-1	[M-H]-	FJNLODZIVSPGBA-UHFFFAOYSA-N	C21H22O8	COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	199.9970126
2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14943	423.1061678	-1	[M+Na-2H]-	FJNLODZIVSPGBA-UHFFFAOYSA-N	C21H22O8	COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	200.2001268
2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14943	447.1296678	-1	[M+HCOO]-	FJNLODZIVSPGBA-UHFFFAOYSA-N	C21H22O8	COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	200.5763307
2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14944	401.1241678	-1	[M-H]-	ADBLJUDPXDJMMK-UHFFFAOYSA-N	C21H22O8	COC1=CC(=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	8-O-methylated flavonoids	200.0016908
2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14944	423.1061678	-1	[M+Na-2H]-	ADBLJUDPXDJMMK-UHFFFAOYSA-N	C21H22O8	COC1=CC(=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	8-O-methylated flavonoids	200.2054388
2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14944	447.1296678	-1	[M+HCOO]-	ADBLJUDPXDJMMK-UHFFFAOYSA-N	C21H22O8	COC1=CC(=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	8-O-methylated flavonoids	200.5823329
3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol|C14945	317.2121951	-1	[M-H]-	JDNSLVADAHWSEE-NADOGSGZSA-N	C20H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@]([C@@H]2O)(C)O)CCC4=C3CC=C(C4)OC	16-hydroxysteroids	185.0733758
3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol|C14945	339.1941951	-1	[M+Na-2H]-	JDNSLVADAHWSEE-NADOGSGZSA-N	C20H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@]([C@@H]2O)(C)O)CCC4=C3CC=C(C4)OC	16-hydroxysteroids	185.4073418
3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol|C14945	363.2176951	-1	[M+HCOO]-	JDNSLVADAHWSEE-NADOGSGZSA-N	C20H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@]([C@@H]2O)(C)O)CCC4=C3CC=C(C4)OC	16-hydroxysteroids	185.9169593
1-Dehydro-15alpha-hydroxytestololactone|C14946	315.1601594	-1	[M-H]-	YHUCLCNBFMFJFZ-VHBIRMJSSA-N	C19H24O4	C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](CC(=O)O2)O)CCC4=CC(=O)C=C[C@]34C	Naphthopyrans	182.5124896
1-Dehydro-15alpha-hydroxytestololactone|C14946	337.1421594	-1	[M+Na-2H]-	YHUCLCNBFMFJFZ-VHBIRMJSSA-N	C19H24O4	C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](CC(=O)O2)O)CCC4=CC(=O)C=C[C@]34C	Naphthopyrans	182.5019023
1-Dehydro-15alpha-hydroxytestololactone|C14946	361.1656594	-1	[M+HCOO]-	YHUCLCNBFMFJFZ-VHBIRMJSSA-N	C19H24O4	C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](CC(=O)O2)O)CCC4=CC(=O)C=C[C@]34C	Naphthopyrans	182.6313631
17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate|C14947	397.2384098	-1	[M-H]-	LQDKHUPZQHCHDD-VAFBSOEGSA-N	C25H34O4	CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C)C)OC(=O)C	Steroid esters	202.375478
17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate|C14947	419.2204098	-1	[M+Na-2H]-	LQDKHUPZQHCHDD-VAFBSOEGSA-N	C25H34O4	CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C)C)OC(=O)C	Steroid esters	203.3499758
17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate|C14947	443.2439098	-1	[M+HCOO]-	LQDKHUPZQHCHDD-VAFBSOEGSA-N	C25H34O4	CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C)C)OC(=O)C	Steroid esters	204.5761015
2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14948	385.1292532	-1	[M-H]-	UULUTYMORLDHPL-UHFFFAOYSA-N	C21H22O7	CCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	195.8350501
2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14948	407.1112532	-1	[M+Na-2H]-	UULUTYMORLDHPL-UHFFFAOYSA-N	C21H22O7	CCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	195.9024331
2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14948	431.1347532	-1	[M+HCOO]-	UULUTYMORLDHPL-UHFFFAOYSA-N	C21H22O7	CCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	196.1309909
3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one|C14949	366.009384	-1	[M-H]-	VVHLUWPBNLMWJB-UHFFFAOYSA-N	C20H11Cl2NO2	C1=CC=C2C(=C1)C3=C(C=C(C=C3)N=CC4=C(C=CC=C4Cl)Cl)OC2=O	Coumarins and derivatives	169.3346151
3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one|C14949	387.991384	-1	[M+Na-2H]-	VVHLUWPBNLMWJB-UHFFFAOYSA-N	C20H11Cl2NO2	C1=CC=C2C(=C1)C3=C(C=C(C=C3)N=CC4=C(C=CC=C4Cl)Cl)OC2=O	Coumarins and derivatives	167.7633979
3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one|C14949	412.014884	-1	[M+HCOO]-	VVHLUWPBNLMWJB-UHFFFAOYSA-N	C20H11Cl2NO2	C1=CC=C2C(=C1)C3=C(C=C(C=C3)N=CC4=C(C=CC=C4Cl)Cl)OC2=O	Coumarins and derivatives	166.1904262
3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one|C14950	366.009384	-1	[M-H]-	LHPIPCCMOMTVQL-UHFFFAOYSA-N	C20H11Cl2NO2	C1=CC=C2C(=C1)C3=C(C=C(C=C3)N=CC4=C(C=C(C=C4)Cl)Cl)OC2=O	Coumarins and derivatives	169.7356831
3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one|C14950	387.991384	-1	[M+Na-2H]-	LHPIPCCMOMTVQL-UHFFFAOYSA-N	C20H11Cl2NO2	C1=CC=C2C(=C1)C3=C(C=C(C=C3)N=CC4=C(C=C(C=C4)Cl)Cl)OC2=O	Coumarins and derivatives	168.1804044
3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one|C14950	412.014884	-1	[M+HCOO]-	LHPIPCCMOMTVQL-UHFFFAOYSA-N	C20H11Cl2NO2	C1=CC=C2C(=C1)C3=C(C=C(C=C3)N=CC4=C(C=C(C=C4)Cl)Cl)OC2=O	Coumarins and derivatives	166.6256143
3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one|C14951	332.0483564	-1	[M-H]-	ZKALLZGPPRUEMZ-UHFFFAOYSA-N	C20H12ClNO2	C1=CC=C(C(=C1)C=NC2=CC3=C(C=C2)C4=CC=CC=C4C(=O)O3)Cl	Coumarins and derivatives	172.390056
3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one|C14951	354.0303564	-1	[M+Na-2H]-	ZKALLZGPPRUEMZ-UHFFFAOYSA-N	C20H12ClNO2	C1=CC=C(C(=C1)C=NC2=CC3=C(C=C2)C4=CC=CC=C4C(=O)O3)Cl	Coumarins and derivatives	170.8899786
3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one|C14951	378.0538564	-1	[M+HCOO]-	ZKALLZGPPRUEMZ-UHFFFAOYSA-N	C20H12ClNO2	C1=CC=C(C(=C1)C=NC2=CC3=C(C=C2)C4=CC=CC=C4C(=O)O3)Cl	Coumarins and derivatives	169.3885441
3-Amino-6H-dibenzo[b,d]pyran-6-one|C14952	210.0560286	-1	[M-H]-	YQQVBNFLJJKBGW-UHFFFAOYSA-N	C13H9NO2	C1=CC=C2C(=C1)C3=C(C=C(C=C3)N)OC2=O	Coumarins and derivatives	148.5260242
3-Amino-6H-dibenzo[b,d]pyran-6-one|C14952	232.0380286	-1	[M+Na-2H]-	YQQVBNFLJJKBGW-UHFFFAOYSA-N	C13H9NO2	C1=CC=C2C(=C1)C3=C(C=C(C=C3)N)OC2=O	Coumarins and derivatives	148.0237151
3-Amino-6H-dibenzo[b,d]pyran-6-one|C14952	256.0615286	-1	[M+HCOO]-	YQQVBNFLJJKBGW-UHFFFAOYSA-N	C13H9NO2	C1=CC=C2C(=C1)C3=C(C=C(C=C3)N)OC2=O	Coumarins and derivatives	147.5742255
2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14953	431.1347325	-1	[M-H]-	UAELIRBOLQZEAT-UHFFFAOYSA-N	C22H24O9	COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	207.7367053
2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14953	453.1167325	-1	[M+Na-2H]-	UAELIRBOLQZEAT-UHFFFAOYSA-N	C22H24O9	COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	208.29317
2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14953	477.1402325	-1	[M+HCOO]-	UAELIRBOLQZEAT-UHFFFAOYSA-N	C22H24O9	COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	209.0587591
17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate|C14954	343.2278451	-1	[M-H]-	CGBFTMGKAPXWPF-YRCTWBNTSA-N	C22H32O3	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C=CC2=C1)CC[C@]4(C)O)C)C	Steroid esters	191.0706122
17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate|C14954	365.2098451	-1	[M+Na-2H]-	CGBFTMGKAPXWPF-YRCTWBNTSA-N	C22H32O3	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C=CC2=C1)CC[C@]4(C)O)C)C	Steroid esters	191.5900165
17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate|C14954	389.2333451	-1	[M+HCOO]-	CGBFTMGKAPXWPF-YRCTWBNTSA-N	C22H32O3	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C=CC2=C1)CC[C@]4(C)O)C)C	Steroid esters	192.3079772
17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate|C14955	371.168616	-1	[M-H]-	RVOGPLZAOZWWPL-AANPDWTMSA-N	C22H28O3S	CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4SC(=O)C)C	Steroid esters	192.531734
17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate|C14955	393.150616	-1	[M+Na-2H]-	RVOGPLZAOZWWPL-AANPDWTMSA-N	C22H28O3S	CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4SC(=O)C)C	Steroid esters	192.9109897
17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate|C14955	417.174116	-1	[M+HCOO]-	RVOGPLZAOZWWPL-AANPDWTMSA-N	C22H28O3S	CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4SC(=O)C)C	Steroid esters	193.4757925
3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one|C14956	303.2329305	-1	[M-H]-	FDGQIVOIHOIMNK-URBDGJAYSA-N	C20H32O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C[C@@H]1O)C	Androgens and derivatives	182.44905
3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one|C14956	325.2149305	-1	[M+Na-2H]-	FDGQIVOIHOIMNK-URBDGJAYSA-N	C20H32O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C[C@@H]1O)C	Androgens and derivatives	182.7498726
3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one|C14956	349.2384305	-1	[M+HCOO]-	FDGQIVOIHOIMNK-URBDGJAYSA-N	C20H32O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C[C@@H]1O)C	Androgens and derivatives	183.2193643
3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one|C14957	363.1732227	-1	[M-H]-	CLXNUVCBDCPVIW-DROYVCBLSA-N	C21H29ClO3	CC(=O)O[C@H]1CCC2=C3CC[C@]4([C@H]([C@@H]3C[C@H]([C@@]2(C1)C)Cl)CCC4=O)C	Steroid esters	190.8464141
3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one|C14957	385.1552227	-1	[M+Na-2H]-	CLXNUVCBDCPVIW-DROYVCBLSA-N	C21H29ClO3	CC(=O)O[C@H]1CCC2=C3CC[C@]4([C@H]([C@@H]3C[C@H]([C@@]2(C1)C)Cl)CCC4=O)C	Steroid esters	191.329368
3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one|C14957	409.1787227	-1	[M+HCOO]-	CLXNUVCBDCPVIW-DROYVCBLSA-N	C21H29ClO3	CC(=O)O[C@H]1CCC2=C3CC[C@]4([C@H]([C@@H]3C[C@H]([C@@]2(C1)C)Cl)CCC4=O)C	Steroid esters	192.0044718
17a-Aza-D-homoandrost-5-en-3beta-ol|C14958	288.2332649	-1	[M-H]-	GWLZIXUQGCRFNW-QSMSVPEVSA-N	C19H31NO	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCN4)C)O	Quinolidines	180.4708533
17a-Aza-D-homoandrost-5-en-3beta-ol|C14958	310.2152649	-1	[M+Na-2H]-	GWLZIXUQGCRFNW-QSMSVPEVSA-N	C19H31NO	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCN4)C)O	Quinolidines	180.7235525
17a-Aza-D-homoandrost-5-en-3beta-ol|C14958	334.2387649	-1	[M+HCOO]-	GWLZIXUQGCRFNW-QSMSVPEVSA-N	C19H31NO	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCN4)C)O	Quinolidines	181.1395096
Estra-1,3,5(10),16-tetraen-3-ol benzoate|C14959	357.1859803	-1	[M-H]-	KHAIFVOAJPIDQL-AHCIIZGASA-N	C25H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	Estrane steroids	193.8788849
Estra-1,3,5(10),16-tetraen-3-ol benzoate|C14959	379.1679803	-1	[M+Na-2H]-	KHAIFVOAJPIDQL-AHCIIZGASA-N	C25H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	Estrane steroids	193.4401773
Estra-1,3,5(10),16-tetraen-3-ol benzoate|C14959	403.1914803	-1	[M+HCOO]-	KHAIFVOAJPIDQL-AHCIIZGASA-N	C25H26O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	Estrane steroids	193.1128491
1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol|C14960	355.1770725	-1	[M-H]-	KIBKUPGGOWPDIJ-WEGHJKGXSA-N	C19H32O2S2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@]4([C@@]3([C@H](C[C@H](C4)O)S)C)S	Androgens and derivatives	188.5872851
1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol|C14960	377.1590725	-1	[M+Na-2H]-	KIBKUPGGOWPDIJ-WEGHJKGXSA-N	C19H32O2S2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@]4([C@@]3([C@H](C[C@H](C4)O)S)C)S	Androgens and derivatives	189.2668242
1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol|C14960	401.1825725	-1	[M+HCOO]-	KIBKUPGGOWPDIJ-WEGHJKGXSA-N	C19H32O2S2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@]4([C@@]3([C@H](C[C@H](C4)O)S)C)S	Androgens and derivatives	190.1535399
3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one|C14961	319.2278451	-1	[M-H]-	KQHKUOHLCRQQSG-CZUADDKVSA-N	C20H32O3	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)CO)C)O	Androgens and derivatives	184.801894
3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one|C14961	341.2098451	-1	[M+Na-2H]-	KQHKUOHLCRQQSG-CZUADDKVSA-N	C20H32O3	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)CO)C)O	Androgens and derivatives	185.1686647
3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one|C14961	365.2333451	-1	[M+HCOO]-	KQHKUOHLCRQQSG-CZUADDKVSA-N	C20H32O3	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)CO)C)O	Androgens and derivatives	185.715388
17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one|C14962	315.2329305	-1	[M-H]-	WPYJZLXFDIBWTK-JJFNZWTKSA-N	C21H32O2	CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	186.9120609
17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one|C14962	337.2149305	-1	[M+Na-2H]-	WPYJZLXFDIBWTK-JJFNZWTKSA-N	C21H32O2	CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	187.3418354
17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one|C14962	361.2384305	-1	[M+HCOO]-	WPYJZLXFDIBWTK-JJFNZWTKSA-N	C21H32O2	CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	187.9593546
2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14963	399.1085178	-1	[M-H]-	GPKHJXVBFIQGKO-UHFFFAOYSA-N	C21H20O8	CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	197.3064726
2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14963	421.0905178	-1	[M+Na-2H]-	GPKHJXVBFIQGKO-UHFFFAOYSA-N	C21H20O8	CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	197.451535
2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one|C14963	445.1140178	-1	[M+HCOO]-	GPKHJXVBFIQGKO-UHFFFAOYSA-N	C21H20O8	CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	8-O-methylated flavonoids	197.7649982
11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione|C14964	343.2278451	-1	[M-H]-	JLOPYNSMWUXMEO-FJKSHLSCSA-N	C22H32O3	C[C@H]1[C@H]([C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@H]4[C@]1([C@H](CC4)C(=O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	191.8623716
11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione|C14964	365.2098451	-1	[M+Na-2H]-	JLOPYNSMWUXMEO-FJKSHLSCSA-N	C22H32O3	C[C@H]1[C@H]([C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@H]4[C@]1([C@H](CC4)C(=O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	192.4079926
11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione|C14964	389.2333451	-1	[M+HCOO]-	JLOPYNSMWUXMEO-FJKSHLSCSA-N	C22H32O3	C[C@H]1[C@H]([C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@H]4[C@]1([C@H](CC4)C(=O)C)C)O	Gluco/mineralocorticoids, progestogins and derivatives	193.1555411
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide|C14965	288.0335789	-1	[M-H]-	QCUCGCOGDWOQNC-UHFFFAOYSA-N	C14H11NO4S	CS(=O)(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)O2	Coumarins and derivatives	163.7269512
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide|C14965	310.0155789	-1	[M+Na-2H]-	QCUCGCOGDWOQNC-UHFFFAOYSA-N	C14H11NO4S	CS(=O)(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)O2	Coumarins and derivatives	163.1737688
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide|C14965	334.0390789	-1	[M+HCOO]-	QCUCGCOGDWOQNC-UHFFFAOYSA-N	C14H11NO4S	CS(=O)(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)O2	Coumarins and derivatives	162.6887651
17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol|C14966	376.2856944	-1	[M-H]-	IEQZBQLFRAVFHT-FQJIPJFPSA-N	C23H39NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCO)CCO)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	191.8324069
17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol|C14966	398.2676944	-1	[M+Na-2H]-	IEQZBQLFRAVFHT-FQJIPJFPSA-N	C23H39NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCO)CCO)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	192.796067
17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol|C14966	422.2911944	-1	[M+HCOO]-	IEQZBQLFRAVFHT-FQJIPJFPSA-N	C23H39NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCO)CCO)CC=C4[C@@]3(CC[C@@H](C4)O)C	Androgens and derivatives	194.0042774
1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene|C14967	324.9191678	-1	[M-H]-	QCCRPLPTELVLHD-LCYFTJDESA-N	C14H9BrCl2	C1=CC=C(C(=C1)/C(=C\Br)/C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	146.987275
1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene|C14967	346.9011678	-1	[M+Na-2H]-	QCCRPLPTELVLHD-LCYFTJDESA-N	C14H9BrCl2	C1=CC=C(C(=C1)/C(=C\Br)/C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	146.6524377
1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene|C14967	370.9246678	-1	[M+HCOO]-	QCCRPLPTELVLHD-LCYFTJDESA-N	C14H9BrCl2	C1=CC=C(C(=C1)/C(=C\Br)/C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	146.4062357
3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one|C14968	361.253666	-1	[M-H]-	GNDKEWBKRBOJSG-FBQZJRKBSA-N	C26H34O	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=C5C=CC=C5)CC[C@]34C)C	Pregnane steroids	201.2837072
3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one|C14968	383.235666	-1	[M+Na-2H]-	GNDKEWBKRBOJSG-FBQZJRKBSA-N	C26H34O	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=C5C=CC=C5)CC[C@]34C)C	Pregnane steroids	201.9084587
3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one|C14968	407.259166	-1	[M+HCOO]-	GNDKEWBKRBOJSG-FBQZJRKBSA-N	C26H34O	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=C5C=CC=C5)CC[C@]34C)C	Pregnane steroids	202.7540583
2,3-Dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one|C14969	315.0873884	-1	[M-H]-	MWHNXEIHKZWYAX-UHFFFAOYSA-N	C17H16O6	COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)O	7-O-methylated flavonoids	176.0756886
2,3-Dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one|C14969	337.0693884	-1	[M+Na-2H]-	MWHNXEIHKZWYAX-UHFFFAOYSA-N	C17H16O6	COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)O	7-O-methylated flavonoids	175.6990332
2,3-Dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one|C14969	361.0928884	-1	[M+HCOO]-	MWHNXEIHKZWYAX-UHFFFAOYSA-N	C17H16O6	COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)O	7-O-methylated flavonoids	175.4254152
2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol|C14970	321.2434952	-1	[M-H]-	GMNUCAFZYMWGOG-GABTWMSCSA-N	C20H34O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)CO)C	Androgens and derivatives	183.6933398
2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol|C14970	343.2254952	-1	[M+Na-2H]-	GMNUCAFZYMWGOG-GABTWMSCSA-N	C20H34O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)CO)C	Androgens and derivatives	184.0973161
2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol|C14970	367.2489952	-1	[M+HCOO]-	GMNUCAFZYMWGOG-GABTWMSCSA-N	C20H34O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)CO)C	Androgens and derivatives	184.6827777
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide|C14971	306.0383278	-1	[M-H]-	PJDQXNCTFJWTFY-UHFFFAOYSA-N	C15H8F3NO3	C1=CC=C2C(=C1)C3=C(C=C(C=C3)NC(=O)C(F)(F)F)OC2=O	Coumarins and derivatives	164.4642546
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide|C14971	328.0203278	-1	[M+Na-2H]-	PJDQXNCTFJWTFY-UHFFFAOYSA-N	C15H8F3NO3	C1=CC=C2C(=C1)C3=C(C=C(C=C3)NC(=O)C(F)(F)F)OC2=O	Coumarins and derivatives	163.4373133
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide|C14971	352.0438278	-1	[M+HCOO]-	PJDQXNCTFJWTFY-UHFFFAOYSA-N	C15H8F3NO3	C1=CC=C2C(=C1)C3=C(C=C(C=C3)NC(=O)C(F)(F)F)OC2=O	Coumarins and derivatives	162.4390438
3-Deoxyestrone|C14972	253.1597655	-1	[M-H]-	LGHBWDKMGOIZKH-CBZIJGRNSA-N	C18H22O	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC=CC=C34	Estrane steroids	171.4986044
3-Deoxyestrone|C14972	275.1417655	-1	[M+Na-2H]-	LGHBWDKMGOIZKH-CBZIJGRNSA-N	C18H22O	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC=CC=C34	Estrane steroids	171.1494008
3-Deoxyestrone|C14972	299.1652655	-1	[M+HCOO]-	LGHBWDKMGOIZKH-CBZIJGRNSA-N	C18H22O	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC=CC=C34	Estrane steroids	170.8922608
17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate|C14973	375.1999161	-1	[M-H]-	HONIPOFOKOETAA-MUVPWNSGSA-N	C22H32O3S	CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C	Androgens and derivatives	192.4823894
17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate|C14973	397.1819161	-1	[M+Na-2H]-	HONIPOFOKOETAA-MUVPWNSGSA-N	C22H32O3S	CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C	Androgens and derivatives	193.0561633
17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate|C14973	421.2054161	-1	[M+HCOO]-	HONIPOFOKOETAA-MUVPWNSGSA-N	C22H32O3S	CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C	Androgens and derivatives	193.8315179
3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate|C14974	357.2071097	-1	[M-H]-	AQYZEWWPIBKYCF-BTOHRNCKSA-N	C22H30O4	CC(=O)O[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2C[C@]1(C)O)CCC4=C3C=CC(=C4)OC)C	Steroid esters	193.0638739
3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate|C14974	379.1891097	-1	[M+Na-2H]-	AQYZEWWPIBKYCF-BTOHRNCKSA-N	C22H30O4	CC(=O)O[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2C[C@]1(C)O)CCC4=C3C=CC(=C4)OC)C	Steroid esters	193.5546861
3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate|C14974	403.2126097	-1	[M+HCOO]-	AQYZEWWPIBKYCF-BTOHRNCKSA-N	C22H30O4	CC(=O)O[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2C[C@]1(C)O)CCC4=C3C=CC(=C4)OC)C	Steroid esters	194.2427953
D-Homo-17a-oxa-5alpha-androstan-3beta-ol|C14975	291.2329305	-1	[M-H]-	VNPJDUYJTSUJJA-JUKXBMAYSA-N	C19H32O2	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCO4)C)O	Naphthopyrans	180.6873505
D-Homo-17a-oxa-5alpha-androstan-3beta-ol|C14975	313.2149305	-1	[M+Na-2H]-	VNPJDUYJTSUJJA-JUKXBMAYSA-N	C19H32O2	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCO4)C)O	Naphthopyrans	180.9998917
D-Homo-17a-oxa-5alpha-androstan-3beta-ol|C14975	337.2384305	-1	[M+HCOO]-	VNPJDUYJTSUJJA-JUKXBMAYSA-N	C19H32O2	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCO4)C)O	Naphthopyrans	181.482051
3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one|C14976	345.2434952	-1	[M-H]-	JTOOMWOXUKJUIP-YMISHOMTSA-N	C22H34O3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]\4([C@H]3CCC/C4=C\CO)C)O	Cyclic alcohols and derivatives	190.5879872
3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one|C14976	367.2254952	-1	[M+Na-2H]-	JTOOMWOXUKJUIP-YMISHOMTSA-N	C22H34O3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]\4([C@H]3CCC/C4=C\CO)C)O	Cyclic alcohols and derivatives	191.200224
3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one|C14976	391.2489952	-1	[M+HCOO]-	JTOOMWOXUKJUIP-YMISHOMTSA-N	C22H34O3	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]\4([C@H]3CCC/C4=C\CO)C)O	Cyclic alcohols and derivatives	192.0226306
2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol|C14977	335.2591453	-1	[M-H]-	FJEQNAVGFPKKSD-KWHXHVTNSA-N	C21H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)CO)C	Androgens and derivatives	188.1839961
2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol|C14977	357.2411453	-1	[M+Na-2H]-	FJEQNAVGFPKKSD-KWHXHVTNSA-N	C21H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)CO)C	Androgens and derivatives	188.797205
2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol|C14977	381.2646453	-1	[M+HCOO]-	FJEQNAVGFPKKSD-KWHXHVTNSA-N	C21H36O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)CO)C	Androgens and derivatives	189.6163001
17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one|C14978	333.2434952	-1	[M-H]-	TXOICHCTMJMZFA-NSFMUAGPSA-N	C21H34O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)COC)C	Androgens and derivatives	186.6673724
17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one|C14978	355.2254952	-1	[M+Na-2H]-	TXOICHCTMJMZFA-NSFMUAGPSA-N	C21H34O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)COC)C	Androgens and derivatives	187.1996358
17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one|C14978	379.2489952	-1	[M+HCOO]-	TXOICHCTMJMZFA-NSFMUAGPSA-N	C21H34O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)COC)C	Androgens and derivatives	187.9281154
3beta-Cyclopentyl-5alpha-androstan-17beta-ol|C14979	343.3006162	-1	[M-H]-	RBCMLWGBXWRMNN-OPKHLUCYSA-N	C24H40O	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C5CCCC5	Androstane steroids	192.4762104
3beta-Cyclopentyl-5alpha-androstan-17beta-ol|C14979	365.2826162	-1	[M+Na-2H]-	RBCMLWGBXWRMNN-OPKHLUCYSA-N	C24H40O	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C5CCCC5	Androstane steroids	193.252929
3beta-Cyclopentyl-5alpha-androstan-17beta-ol|C14979	389.3061162	-1	[M+HCOO]-	RBCMLWGBXWRMNN-OPKHLUCYSA-N	C24H40O	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C5CCCC5	Androstane steroids	194.2606367
16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione|C14980	317.2121951	-1	[M-H]-	AXSURGHMUQGRLH-WTRLJETISA-N	C20H30O3	C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@]4([C@H]3CC[C@@]2(OC1=O)C)C	Naphthopyrans	185.4164709
16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione|C14980	339.1941951	-1	[M+Na-2H]-	AXSURGHMUQGRLH-WTRLJETISA-N	C20H30O3	C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@]4([C@H]3CC[C@@]2(OC1=O)C)C	Naphthopyrans	185.7252064
16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione|C14980	363.2176951	-1	[M+HCOO]-	AXSURGHMUQGRLH-WTRLJETISA-N	C20H30O3	C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@]4([C@H]3CC[C@@]2(OC1=O)C)C	Naphthopyrans	186.2073754
3beta-Fluoro-5beta-pregnan-20-one|C14981	319.2442442	-1	[M-H]-	QJXBAUPOZIECOH-GRWISUQFSA-N	C21H33FO	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)F)C)C	Pregnane steroids	187.670964
3beta-Fluoro-5beta-pregnan-20-one|C14981	341.2262442	-1	[M+Na-2H]-	QJXBAUPOZIECOH-GRWISUQFSA-N	C21H33FO	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)F)C)C	Pregnane steroids	188.1240959
3beta-Fluoro-5beta-pregnan-20-one|C14981	365.2497442	-1	[M+HCOO]-	QJXBAUPOZIECOH-GRWISUQFSA-N	C21H33FO	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)F)C)C	Pregnane steroids	188.7679225
6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione|C14983	317.1758095	-1	[M-H]-	IBKDBFFTYVJTSO-HKMWUTPMSA-N	C19H26O4	C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)O	Naphthopyrans	183.3471343
6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione|C14983	339.1578095	-1	[M+Na-2H]-	IBKDBFFTYVJTSO-HKMWUTPMSA-N	C19H26O4	C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)O	Naphthopyrans	183.4403688
6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione|C14983	363.1813095	-1	[M+HCOO]-	IBKDBFFTYVJTSO-HKMWUTPMSA-N	C19H26O4	C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)O	Naphthopyrans	183.6845763
6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one|C14985	327.0873884	-1	[M-H]-	XYHIVQHSXGOAQP-UHFFFAOYSA-N	C18H16O6	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC	7-O-methylated flavonoids	179.1580702
6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one|C14985	349.0693884	-1	[M+Na-2H]-	XYHIVQHSXGOAQP-UHFFFAOYSA-N	C18H16O6	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC	7-O-methylated flavonoids	178.7354324
6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one|C14985	373.0928884	-1	[M+HCOO]-	XYHIVQHSXGOAQP-UHFFFAOYSA-N	C18H16O6	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC	7-O-methylated flavonoids	178.4154246
2-(4-Hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one|C14986	327.0873884	-1	[M-H]-	PJRWXHDCKWSIRU-UHFFFAOYSA-N	C18H16O6	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)OC)OC	7-O-methylated flavonoids	179.0068218
2-(4-Hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one|C14986	349.0693884	-1	[M+Na-2H]-	PJRWXHDCKWSIRU-UHFFFAOYSA-N	C18H16O6	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)OC)OC	7-O-methylated flavonoids	178.5552351
2-(4-Hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one|C14986	373.0928884	-1	[M+HCOO]-	PJRWXHDCKWSIRU-UHFFFAOYSA-N	C18H16O6	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)OC)OC	7-O-methylated flavonoids	178.2036727
2,3-Dihydroxycyclopentaneundecanoic acid|C14987	285.2071097	-1	[M-H]-	NHWAOBNJSBDJAL-UHFFFAOYSA-N	C16H30O4	C1CC(C(C1CCCCCCCCCCC(=O)O)O)O	Long-chain fatty acids	176.2480354
2,3-Dihydroxycyclopentaneundecanoic acid|C14987	307.1891097	-1	[M+Na-2H]-	NHWAOBNJSBDJAL-UHFFFAOYSA-N	C16H30O4	C1CC(C(C1CCCCCCCCCCC(=O)O)O)O	Long-chain fatty acids	176.921673
2,3-Dihydroxycyclopentaneundecanoic acid|C14987	331.2126097	-1	[M+HCOO]-	NHWAOBNJSBDJAL-UHFFFAOYSA-N	C16H30O4	C1CC(C(C1CCCCCCCCCCC(=O)O)O)O	Long-chain fatty acids	177.8052233
4-Nitroestra-1,3,5(10)-triene-3,17beta-diol|C14988	316.1554084	-1	[M-H]-	OMZSNIQSXZEIKB-ZHIYBZGJSA-N	C18H23NO4	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4[N+](=O)[O-])O	Estrogens and derivatives	180.3522089
4-Nitroestra-1,3,5(10)-triene-3,17beta-diol|C14988	338.1374084	-1	[M+Na-2H]-	OMZSNIQSXZEIKB-ZHIYBZGJSA-N	C18H23NO4	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4[N+](=O)[O-])O	Estrogens and derivatives	180.0748909
4-Nitroestra-1,3,5(10)-triene-3,17beta-diol|C14988	362.1609084	-1	[M+HCOO]-	OMZSNIQSXZEIKB-ZHIYBZGJSA-N	C18H23NO4	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4[N+](=O)[O-])O	Estrogens and derivatives	179.9091318
Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione|C14990	475.2701039	-1	[M-H]-	RIHYEPXTXIUQGL-IMCUMJJXSA-N	C27H40O7	CC(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@H]2C3(OCCO3)C)[C@H]4[C@H]1[C@]5(CCC6(C[C@]57[C@H](C4)O7)OCCO6)C)C	Steroid esters	209.1353244
Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione|C14990	497.2521039	-1	[M+Na-2H]-	RIHYEPXTXIUQGL-IMCUMJJXSA-N	C27H40O7	CC(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@H]2C3(OCCO3)C)[C@H]4[C@H]1[C@]5(CCC6(C[C@]57[C@H](C4)O7)OCCO6)C)C	Steroid esters	210.5751383
Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione|C14990	521.2756039	-1	[M+HCOO]-	RIHYEPXTXIUQGL-IMCUMJJXSA-N	C27H40O7	CC(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@H]2C3(OCCO3)C)[C@H]4[C@H]1[C@]5(CCC6(C[C@]57[C@H](C4)O7)OCCO6)C)C	Steroid esters	212.3101161
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one|C14991	373.2747954	-1	[M-H]-	KUZAKLLYYNJTRA-CEGYNPMNSA-N	C24H38O3	C[C@]12CCC3=C([C@@]1(CC[C@@H]2C(=O)CO)C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C	21-hydroxysteroids	197.3589845
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one|C14991	395.2567954	-1	[M+Na-2H]-	KUZAKLLYYNJTRA-CEGYNPMNSA-N	C24H38O3	C[C@]12CCC3=C([C@@]1(CC[C@@H]2C(=O)CO)C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C	21-hydroxysteroids	198.4284995
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one|C14991	419.2802954	-1	[M+HCOO]-	KUZAKLLYYNJTRA-CEGYNPMNSA-N	C24H38O3	C[C@]12CCC3=C([C@@]1(CC[C@@H]2C(=O)CO)C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C	21-hydroxysteroids	199.7547551
3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione|C14992	373.1478805	-1	[M-H]-	AQIYOMKPFQCODB-NHUSPQTBSA-N	C21H26O4S	CC(=O)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC(=O)[C@@]3([C@]2(CC1)C)S)C	Steroid esters	192.6182985
3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione|C14992	395.1298805	-1	[M+Na-2H]-	AQIYOMKPFQCODB-NHUSPQTBSA-N	C21H26O4S	CC(=O)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC(=O)[C@@]3([C@]2(CC1)C)S)C	Steroid esters	193.0409206
3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione|C14992	419.1533805	-1	[M+HCOO]-	AQIYOMKPFQCODB-NHUSPQTBSA-N	C21H26O4S	CC(=O)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC(=O)[C@@]3([C@]2(CC1)C)S)C	Steroid esters	193.6498243
3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol|C14994	413.3060955	-1	[M-H]-	OPESDBSJPSZDIT-PJZCFIFPSA-N	C27H42O3	CCCCCCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	206.5176389
3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol|C14994	435.2880955	-1	[M+Na-2H]-	OPESDBSJPSZDIT-PJZCFIFPSA-N	C27H42O3	CCCCCCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	208.5505228
3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol|C14994	459.3115955	-1	[M+HCOO]-	OPESDBSJPSZDIT-PJZCFIFPSA-N	C27H42O3	CCCCCCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	210.9446
3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol|C14995	329.2121951	-1	[M-H]-	MIAWQCWOHVVLMH-YQPXSLGVSA-N	C21H30O3	CC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	188.2149917
3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol|C14995	351.1941951	-1	[M+Na-2H]-	MIAWQCWOHVVLMH-YQPXSLGVSA-N	C21H30O3	CC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	188.6256431
3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol|C14995	375.2176951	-1	[M+HCOO]-	MIAWQCWOHVVLMH-YQPXSLGVSA-N	C21H30O3	CC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O	Estrane steroids	189.2239446
12-(2,3-Dihydroxycyclopentyl)-2-dodecanone|C14996	283.2278451	-1	[M-H]-	VOFBBQZXUQXUQN-UHFFFAOYSA-N	C17H32O3	CC(=O)CCCCCCCCCCC1CCC(C1O)O	Cyclopentanols	178.1165306
12-(2,3-Dihydroxycyclopentyl)-2-dodecanone|C14996	305.2098451	-1	[M+Na-2H]-	VOFBBQZXUQXUQN-UHFFFAOYSA-N	C17H32O3	CC(=O)CCCCCCCCCCC1CCC(C1O)O	Cyclopentanols	178.9592995
12-(2,3-Dihydroxycyclopentyl)-2-dodecanone|C14996	329.2333451	-1	[M+HCOO]-	VOFBBQZXUQXUQN-UHFFFAOYSA-N	C17H32O3	CC(=O)CCCCCCCCCCC1CCC(C1O)O	Cyclopentanols	180.0309973
2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one|C14997	329.1030384	-1	[M-H]-	JEEVVZXYEKPPCC-UHFFFAOYSA-N	C18H18O6	COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC	7-O-methylated flavonoids	181.243805
2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one|C14997	351.0850384	-1	[M+Na-2H]-	JEEVVZXYEKPPCC-UHFFFAOYSA-N	C18H18O6	COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC	7-O-methylated flavonoids	181.0379495
2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one|C14997	375.1085384	-1	[M+HCOO]-	JEEVVZXYEKPPCC-UHFFFAOYSA-N	C18H18O6	COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC	7-O-methylated flavonoids	180.9557004
17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol|C14998	339.2441639	-1	[M-H]-	BBUJYEQSYYZBDG-SPHVDITISA-N	C22H32N2O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CN=CN4)CC=C5[C@@]3(CC[C@@H](C5)O)C	Androgens and derivatives	191.0769496
17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol|C14998	361.2261639	-1	[M+Na-2H]-	BBUJYEQSYYZBDG-SPHVDITISA-N	C22H32N2O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CN=CN4)CC=C5[C@@]3(CC[C@@H](C5)O)C	Androgens and derivatives	191.4182481
17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol|C14998	385.2496639	-1	[M+HCOO]-	BBUJYEQSYYZBDG-SPHVDITISA-N	C22H32N2O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CN=CN4)CC=C5[C@@]3(CC[C@@H](C5)O)C	Androgens and derivatives	191.9440866
10-Hydroxyestra-1,4-dien-3-one acetate|C14999	313.1808949	-1	[M-H]-	GFPFWODQGPZXMQ-VYJAJWGXSA-N	C20H26O3	CC(=O)O[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4)C	Steroid esters	182.7592288
10-Hydroxyestra-1,4-dien-3-one acetate|C14999	335.1628949	-1	[M+Na-2H]-	GFPFWODQGPZXMQ-VYJAJWGXSA-N	C20H26O3	CC(=O)O[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4)C	Steroid esters	182.7466614
10-Hydroxyestra-1,4-dien-3-one acetate|C14999	359.1863949	-1	[M+HCOO]-	GFPFWODQGPZXMQ-VYJAJWGXSA-N	C20H26O3	CC(=O)O[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4)C	Steroid esters	182.8708262
17beta-(Benzoyloxy)-B-norandrost-4-en-3-one|C15000	377.2121951	-1	[M-H]-	CMGONSOWZSKMAU-BKWLFHPQSA-N	C25H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CC5=CC(=O)CC[C@]35C	Benzoic acid esters	194.4205698
17beta-(Benzoyloxy)-B-norandrost-4-en-3-one|C15000	399.1941951	-1	[M+Na-2H]-	CMGONSOWZSKMAU-BKWLFHPQSA-N	C25H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CC5=CC(=O)CC[C@]35C	Benzoic acid esters	194.634198
17beta-(Benzoyloxy)-B-norandrost-4-en-3-one|C15000	423.2176951	-1	[M+HCOO]-	CMGONSOWZSKMAU-BKWLFHPQSA-N	C25H30O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CC5=CC(=O)CC[C@]35C	Benzoic acid esters	195.0196228
3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde|C15001	343.2278451	-1	[M-H]-	IZJWIBVOSGOTPV-MZLYOWLHSA-N	C22H32O3	CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=C4)C=O)C)C	Steroid esters	189.8835322
3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde|C15001	365.2098451	-1	[M+Na-2H]-	IZJWIBVOSGOTPV-MZLYOWLHSA-N	C22H32O3	CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=C4)C=O)C)C	Steroid esters	190.4213656
3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde|C15001	389.2333451	-1	[M+HCOO]-	IZJWIBVOSGOTPV-MZLYOWLHSA-N	C22H32O3	CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=C4)C=O)C)C	Steroid esters	191.160377
11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione|C15002	345.2071097	-1	[M-H]-	BXGCPPYCSCLHER-LBZTYHDASA-N	C21H30O4	CC(=O)[C@H]1C[C@@H]([C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	190.6877454
11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione|C15002	367.1891097	-1	[M+Na-2H]-	BXGCPPYCSCLHER-LBZTYHDASA-N	C21H30O4	CC(=O)[C@H]1C[C@@H]([C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	191.0973862
11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione|C15002	391.2126097	-1	[M+HCOO]-	BXGCPPYCSCLHER-LBZTYHDASA-N	C21H30O4	CC(=O)[C@H]1C[C@@H]([C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O	Gluco/mineralocorticoids, progestogins and derivatives	191.6953454
17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one|C15003	301.2172804	-1	[M-H]-	FWRAUZJFURIEHP-SLHNCBLASA-N	C20H30O2	CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3CCC(=O)C4)C)O	Gluco/mineralocorticoids, progestogins and derivatives	183.8720415
17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one|C15003	323.1992804	-1	[M+Na-2H]-	FWRAUZJFURIEHP-SLHNCBLASA-N	C20H30O2	CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3CCC(=O)C4)C)O	Gluco/mineralocorticoids, progestogins and derivatives	184.1523233
17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one|C15003	347.2227804	-1	[M+HCOO]-	FWRAUZJFURIEHP-SLHNCBLASA-N	C20H30O2	CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3CCC(=O)C4)C)O	Gluco/mineralocorticoids, progestogins and derivatives	184.6032204
16beta-Chloro-17beta-hydroxyandrost-4-en-3-one|C15004	321.162658	-1	[M-H]-	HSXDXEKWMMAMHT-KYQPOWKGSA-N	C19H27ClO2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)Cl)C	Androgens and derivatives	182.8099307
16beta-Chloro-17beta-hydroxyandrost-4-en-3-one|C15004	343.144658	-1	[M+Na-2H]-	HSXDXEKWMMAMHT-KYQPOWKGSA-N	C19H27ClO2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)Cl)C	Androgens and derivatives	182.9951603
16beta-Chloro-17beta-hydroxyandrost-4-en-3-one|C15004	367.168158	-1	[M+HCOO]-	HSXDXEKWMMAMHT-KYQPOWKGSA-N	C19H27ClO2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)Cl)C	Androgens and derivatives	183.3363673
4-Aminoestra-1,3,5(10)-triene-3,17beta-diol|C15005	286.1812292	-1	[M-H]-	DIDANTCTDBQPRP-ZHIYBZGJSA-N	C18H25NO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4N)O	Estrogens and derivatives	176.4361716
4-Aminoestra-1,3,5(10)-triene-3,17beta-diol|C15005	308.1632292	-1	[M+Na-2H]-	DIDANTCTDBQPRP-ZHIYBZGJSA-N	C18H25NO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4N)O	Estrogens and derivatives	176.3476039
4-Aminoestra-1,3,5(10)-triene-3,17beta-diol|C15005	332.1867292	-1	[M+HCOO]-	DIDANTCTDBQPRP-ZHIYBZGJSA-N	C18H25NO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4N)O	Estrogens and derivatives	176.3842413
2-Aminoestra-1,3,5(10)-triene-3,17beta-diol|C15006	286.1812292	-1	[M-H]-	YGXXBXKYOPKULI-XSSYPUMDSA-N	C18H25NO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)N)O	Estrogens and derivatives	176.4341664
2-Aminoestra-1,3,5(10)-triene-3,17beta-diol|C15006	308.1632292	-1	[M+Na-2H]-	YGXXBXKYOPKULI-XSSYPUMDSA-N	C18H25NO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)N)O	Estrogens and derivatives	176.3462569
2-Aminoestra-1,3,5(10)-triene-3,17beta-diol|C15006	332.1867292	-1	[M+HCOO]-	YGXXBXKYOPKULI-XSSYPUMDSA-N	C18H25NO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)N)O	Estrogens and derivatives	176.3836116
2-Nitroestra-1,3,5(10)-triene-3,17beta-diol|C15007	316.1554084	-1	[M-H]-	GWIXIEVQSOLTQI-XSSYPUMDSA-N	C18H23NO4	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O	Estrogens and derivatives	180.3531801
2-Nitroestra-1,3,5(10)-triene-3,17beta-diol|C15007	338.1374084	-1	[M+Na-2H]-	GWIXIEVQSOLTQI-XSSYPUMDSA-N	C18H23NO4	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O	Estrogens and derivatives	180.0765188
2-Nitroestra-1,3,5(10)-triene-3,17beta-diol|C15007	362.1609084	-1	[M+HCOO]-	GWIXIEVQSOLTQI-XSSYPUMDSA-N	C18H23NO4	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O	Estrogens and derivatives	179.9114751
1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1-phenanthrenemethanol|C15008	301.2172804	-1	[M-H]-	ZSMYLYMVTJVQIR-UHFFFAOYSA-N	C20H30O2	CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)CO)C)O	Diterpenoids	183.3913215
1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1-phenanthrenemethanol|C15008	323.1992804	-1	[M+Na-2H]-	ZSMYLYMVTJVQIR-UHFFFAOYSA-N	C20H30O2	CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)CO)C)O	Diterpenoids	183.796912
1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1-phenanthrenemethanol|C15008	347.2227804	-1	[M+HCOO]-	ZSMYLYMVTJVQIR-UHFFFAOYSA-N	C20H30O2	CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)CO)C)O	Diterpenoids	184.38082
17beta-Hydroxyandrost-4-ene-3,11-dione propionate|C15009	357.2071097	-1	[M-H]-	HHOPZZNLTLSBAF-LBYDKSIMSA-N	C22H30O4	CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	190.1665433
17beta-Hydroxyandrost-4-ene-3,11-dione propionate|C15009	379.1891097	-1	[M+Na-2H]-	HHOPZZNLTLSBAF-LBYDKSIMSA-N	C22H30O4	CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	190.6427373
17beta-Hydroxyandrost-4-ene-3,11-dione propionate|C15009	403.2126097	-1	[M+HCOO]-	HHOPZZNLTLSBAF-LBYDKSIMSA-N	C22H30O4	CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C	Steroid esters	191.3127163
16beta-Chloroandrost-4-ene-3,17-dione|C15010	319.1470079	-1	[M-H]-	KZGAWCNISQUJCJ-HKQXQEGQSA-N	C19H25ClO2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)Cl)C	Androgens and derivatives	182.4651314
16beta-Chloroandrost-4-ene-3,17-dione|C15010	341.1290079	-1	[M+Na-2H]-	KZGAWCNISQUJCJ-HKQXQEGQSA-N	C19H25ClO2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)Cl)C	Androgens and derivatives	182.5425751
16beta-Chloroandrost-4-ene-3,17-dione|C15010	365.1525079	-1	[M+HCOO]-	KZGAWCNISQUJCJ-HKQXQEGQSA-N	C19H25ClO2	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)Cl)C	Androgens and derivatives	182.7648141
11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one|C15011	331.2278451	-1	[M-H]-	LZRQDFQQYIQZLG-YEYOAGGMSA-N	C21H32O3	C[C@H]1C[C@H]2[C@@H]3CC[C@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C)O	Androgens and derivatives	188.5192994
11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one|C15011	353.2098451	-1	[M+Na-2H]-	LZRQDFQQYIQZLG-YEYOAGGMSA-N	C21H32O3	C[C@H]1C[C@H]2[C@@H]3CC[C@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C)O	Androgens and derivatives	188.9679151
11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one|C15011	377.2333451	-1	[M+HCOO]-	LZRQDFQQYIQZLG-YEYOAGGMSA-N	C21H32O3	C[C@H]1C[C@H]2[C@@H]3CC[C@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C)O	Androgens and derivatives	189.6048286
17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one|C15012	315.2329305	-1	[M-H]-	TVTSDURKYARCML-IYRCEVNGSA-N	C21H32O2	CC1=C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)CC1=O)C	Androgens and derivatives	187.3647203
17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one|C15012	337.2149305	-1	[M+Na-2H]-	TVTSDURKYARCML-IYRCEVNGSA-N	C21H32O2	CC1=C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)CC1=O)C	Androgens and derivatives	187.7131556
17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one|C15012	361.2384305	-1	[M+HCOO]-	TVTSDURKYARCML-IYRCEVNGSA-N	C21H32O2	CC1=C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)CC1=O)C	Androgens and derivatives	188.2388128
3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione|C15013	384.2907798	-1	[M-H]-	JYBLPRVSUYUPPM-USQBOPSSSA-N	C25H39NO2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N5CCCC5)C)C	Pregnane steroids	196.9987812
3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione|C15013	406.2727798	-1	[M+Na-2H]-	JYBLPRVSUYUPPM-USQBOPSSSA-N	C25H39NO2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N5CCCC5)C)C	Pregnane steroids	197.9839699
3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione|C15013	430.2962798	-1	[M+HCOO]-	JYBLPRVSUYUPPM-USQBOPSSSA-N	C25H39NO2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N5CCCC5)C)C	Pregnane steroids	199.2208966
3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime|C15014	338.1761439	-1	[M-H]-	YEDFYMKASYROKP-BODGLHNHSA-N	C21H25NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1C/C(=N\O)/C2=O)CCC4=C3C=CC(=C4)OCC=C	Estrane steroids	187.1947216
3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime|C15014	360.1581439	-1	[M+Na-2H]-	YEDFYMKASYROKP-BODGLHNHSA-N	C21H25NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1C/C(=N\O)/C2=O)CCC4=C3C=CC(=C4)OCC=C	Estrane steroids	187.1849713
3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime|C15014	384.1816439	-1	[M+HCOO]-	YEDFYMKASYROKP-BODGLHNHSA-N	C21H25NO3	C[C@]12CC[C@H]3[C@H]([C@@H]1C/C(=N\O)/C2=O)CCC4=C3C=CC(=C4)OCC=C	Estrane steroids	187.3206916
2beta,21-Dihydroxypregn-4-ene-3,20-dione|C15015	345.2071097	-1	[M-H]-	KYRHFGKXGJXOGD-FOXYBHETSA-N	C21H30O4	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)[C@H](C[C@]34C)O	21-hydroxysteroids	189.8242177
2beta,21-Dihydroxypregn-4-ene-3,20-dione|C15015	367.1891097	-1	[M+Na-2H]-	KYRHFGKXGJXOGD-FOXYBHETSA-N	C21H30O4	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)[C@H](C[C@]34C)O	21-hydroxysteroids	190.2429966
2beta,21-Dihydroxypregn-4-ene-3,20-dione|C15015	391.2126097	-1	[M+HCOO]-	KYRHFGKXGJXOGD-FOXYBHETSA-N	C21H30O4	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)[C@H](C[C@]34C)O	21-hydroxysteroids	190.8519018
19-Norpregna-4,17(20)-dien-3-one|C15016	283.2067157	-1	[M-H]-	XVMUJEVXMOHDQB-FLPRELMKSA-N	C20H28O	C/C=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C	Estrogens and derivatives	181.552991
19-Norpregna-4,17(20)-dien-3-one|C15016	305.1887157	-1	[M+Na-2H]-	XVMUJEVXMOHDQB-FLPRELMKSA-N	C20H28O	C/C=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C	Estrogens and derivatives	181.6500712
19-Norpregna-4,17(20)-dien-3-one|C15016	329.2122157	-1	[M+HCOO]-	XVMUJEVXMOHDQB-FLPRELMKSA-N	C20H28O	C/C=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C	Estrogens and derivatives	181.8971073
17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde|C15017	301.2172804	-1	[M-H]-	QKKCZNAIRYQRKP-WDCLZLQXSA-N	C20H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C=O)C	Androstane steroids	181.3759914
17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde|C15017	323.1992804	-1	[M+Na-2H]-	QKKCZNAIRYQRKP-WDCLZLQXSA-N	C20H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C=O)C	Androstane steroids	181.5522699
17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde|C15017	347.2227804	-1	[M+HCOO]-	QKKCZNAIRYQRKP-WDCLZLQXSA-N	C20H30O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C=O)C	Androstane steroids	181.884235
3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one|C15018	314.1397583	-1	[M-H]-	CXYPVKBFRMXQDI-JPVZDGGYSA-N	C18H21NO4	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O	Estrogens and derivatives	179.9640292
3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one|C15018	336.1217583	-1	[M+Na-2H]-	CXYPVKBFRMXQDI-JPVZDGGYSA-N	C18H21NO4	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O	Estrogens and derivatives	179.5212304
3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one|C15018	360.1452583	-1	[M+HCOO]-	CXYPVKBFRMXQDI-JPVZDGGYSA-N	C18H21NO4	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O	Estrogens and derivatives	179.1735131
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one|C15019	329.1030384	-1	[M-H]-	PDGDCUUTDPJPTI-UHFFFAOYSA-N	C18H18O6	COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)OC	7-O-methylated flavonoids	181.1840797
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one|C15019	351.0850384	-1	[M+Na-2H]-	PDGDCUUTDPJPTI-UHFFFAOYSA-N	C18H18O6	COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)OC	7-O-methylated flavonoids	180.9545877
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one|C15019	375.1085384	-1	[M+HCOO]-	PDGDCUUTDPJPTI-UHFFFAOYSA-N	C18H18O6	COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)OC	7-O-methylated flavonoids	180.8465701
17beta-Methylestra-1,3,5(10)-trien-3-ol|C15020	269.1910657	-1	[M-H]-	SVEOBRKOIXNDIJ-DQDQBAQVSA-N	C19H26O	C[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C	Estrogens and derivatives	177.4842709
17beta-Methylestra-1,3,5(10)-trien-3-ol|C15020	291.1730657	-1	[M+Na-2H]-	SVEOBRKOIXNDIJ-DQDQBAQVSA-N	C19H26O	C[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C	Estrogens and derivatives	177.3275918
17beta-Methylestra-1,3,5(10)-trien-3-ol|C15020	315.1965657	-1	[M+HCOO]-	SVEOBRKOIXNDIJ-DQDQBAQVSA-N	C19H26O	C[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C	Estrogens and derivatives	177.2900873
4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]|C15021	417.2335992	-1	[M-H]-	DRQOAICHSPZZQO-UHFFFAOYSA-N	C30H30N2	CN(C)C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)N(C)C	Stilbenes	201.7605313
4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]|C15021	439.2155992	-1	[M+Na-2H]-	DRQOAICHSPZZQO-UHFFFAOYSA-N	C30H30N2	CN(C)C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)N(C)C	Stilbenes	201.0134838
4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]|C15021	463.2390992	-1	[M+HCOO]-	DRQOAICHSPZZQO-UHFFFAOYSA-N	C30H30N2	CN(C)C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)N(C)C	Stilbenes	200.3653077
11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one|C15022	331.2278451	-1	[M-H]-	QYTBFAIVLHMSQG-RWWLUNCRSA-N	C21H32O3	C[C@@H]1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@]([C@]4(C[C@H]3O)C)(C)O)C	Androgens and derivatives	188.7235767
11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one|C15022	353.2098451	-1	[M+Na-2H]-	QYTBFAIVLHMSQG-RWWLUNCRSA-N	C21H32O3	C[C@@H]1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@]([C@]4(C[C@H]3O)C)(C)O)C	Androgens and derivatives	189.1566692
11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one|C15022	377.2333451	-1	[M+HCOO]-	QYTBFAIVLHMSQG-RWWLUNCRSA-N	C21H32O3	C[C@@H]1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@]([C@]4(C[C@H]3O)C)(C)O)C	Androgens and derivatives	189.7766454
19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate|C15023	363.1732227	-1	[M-H]-	SIBJPHIFXVTUQA-JPRZGNOKSA-N	C21H29ClO3	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)CCl	Steroid esters	189.5101107
19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate|C15023	385.1552227	-1	[M+Na-2H]-	SIBJPHIFXVTUQA-JPRZGNOKSA-N	C21H29ClO3	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)CCl	Steroid esters	189.9827667
19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate|C15023	409.1787227	-1	[M+HCOO]-	SIBJPHIFXVTUQA-JPRZGNOKSA-N	C21H29ClO3	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)CCl	Steroid esters	190.6465688
19-Chloro-17beta-hydroxyandrost-4-en-3-one|C15024	321.162658	-1	[M-H]-	FHHUNXIPEAHYQC-KOUJMVCDSA-N	C19H27ClO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CCl	Androgens and derivatives	181.9250395
19-Chloro-17beta-hydroxyandrost-4-en-3-one|C15024	343.144658	-1	[M+Na-2H]-	FHHUNXIPEAHYQC-KOUJMVCDSA-N	C19H27ClO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CCl	Androgens and derivatives	182.1050651
19-Chloro-17beta-hydroxyandrost-4-en-3-one|C15024	367.168158	-1	[M+HCOO]-	FHHUNXIPEAHYQC-KOUJMVCDSA-N	C19H27ClO2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CCl	Androgens and derivatives	182.4405356
L-365260|C15026	397.1669761	-1	[M-H]-	KDFQABSFVYLGPM-QFIPXVFZSA-N	C24H22N4O2	CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C	1,4-benzodiazepines	198.4845123
L-365260|C15026	419.1489761	-1	[M+Na-2H]-	KDFQABSFVYLGPM-QFIPXVFZSA-N	C24H22N4O2	CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C	1,4-benzodiazepines	198.0497543
L-365260|C15026	443.1724761	-1	[M+HCOO]-	KDFQABSFVYLGPM-QFIPXVFZSA-N	C24H22N4O2	CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C	1,4-benzodiazepines	197.7288455
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate|C15027	429.1707241	-1	[M-H]-	YKTJCZCEEMQPMI-UHFFFAOYSA-N	C27H26O5	CC(=O)OC1=CC2=C(C=C1)C(=C(C(O2)(C)C)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC	4'-O-methylated isoflavonoids	207.1229668
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate|C15027	451.1527241	-1	[M+Na-2H]-	YKTJCZCEEMQPMI-UHFFFAOYSA-N	C27H26O5	CC(=O)OC1=CC2=C(C=C1)C(=C(C(O2)(C)C)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC	4'-O-methylated isoflavonoids	207.0335249
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate|C15027	475.1762241	-1	[M+HCOO]-	YKTJCZCEEMQPMI-UHFFFAOYSA-N	C27H26O5	CC(=O)OC1=CC2=C(C=C1)C(=C(C(O2)(C)C)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC	4'-O-methylated isoflavonoids	207.0981025
alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol|C15028	302.1550145	-1	[M-H]-	KUBRLJSAJBZZKM-UHFFFAOYSA-N	C21H21NO	CCC(C1=CC=CC=C1)(C(C2=CC=CC=C2)C3=CC=CC=N3)O	Stilbenes	180.601063
alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol|C15028	324.1370145	-1	[M+Na-2H]-	KUBRLJSAJBZZKM-UHFFFAOYSA-N	C21H21NO	CCC(C1=CC=CC=C1)(C(C2=CC=CC=C2)C3=CC=CC=N3)O	Stilbenes	180.2348358
alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol|C15028	348.1605145	-1	[M+HCOO]-	KUBRLJSAJBZZKM-UHFFFAOYSA-N	C21H21NO	CCC(C1=CC=CC=C1)(C(C2=CC=CC=C2)C3=CC=CC=N3)O	Stilbenes	179.9725253
3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one|C15029	337.1808949	-1	[M-H]-	JAAOEGCBXVGVLL-RZUBCFFCSA-N	C22H26O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C4C=CC(=CC4=C(C=C23)OC)OC)C	20-oxosteroids	191.7534632
3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one|C15029	359.1628949	-1	[M+Na-2H]-	JAAOEGCBXVGVLL-RZUBCFFCSA-N	C22H26O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C4C=CC(=CC4=C(C=C23)OC)OC)C	20-oxosteroids	191.8400368
3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one|C15029	383.1863949	-1	[M+HCOO]-	JAAOEGCBXVGVLL-RZUBCFFCSA-N	C22H26O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C4C=CC(=CC4=C(C=C23)OC)OC)C	20-oxosteroids	192.0842114
3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester|C15030	353.1758095	-1	[M-H]-	RJVUHVSRJUDNRA-JQVVWYNYSA-N	C22H26O4	C[C@]12CCC3=C4C=CC(=CC4=C(C=C3[C@@H]1CC[C@@H]2C(=O)OC)OC)OC	Estrane steroids	193.5175958
3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester|C15030	375.1578095	-1	[M+Na-2H]-	RJVUHVSRJUDNRA-JQVVWYNYSA-N	C22H26O4	C[C@]12CCC3=C4C=CC(=CC4=C(C=C3[C@@H]1CC[C@@H]2C(=O)OC)OC)OC	Estrane steroids	193.6124801
3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester|C15030	399.1813095	-1	[M+HCOO]-	RJVUHVSRJUDNRA-JQVVWYNYSA-N	C22H26O4	C[C@]12CCC3=C4C=CC(=CC4=C(C=C3[C@@H]1CC[C@@H]2C(=O)OC)OC)OC	Estrane steroids	193.8664888
2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one|C15031	301.0353527	-1	[M-H]-	SPZXXUUDYMHBSG-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)O)O)O)O	Flavones	166.3340592
2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one|C15031	323.0173527	-1	[M+Na-2H]-	SPZXXUUDYMHBSG-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)O)O)O)O	Flavones	165.628144
2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one|C15031	347.0408527	-1	[M+HCOO]-	SPZXXUUDYMHBSG-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)O)O)O)O	Flavones	164.9880667
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone|C15032	248.1291936	-1	[M-H]-	MARDRZQLSPCWMG-UHFFFAOYSA-N	C14H19NO3	COC1=CC=C(C=C1)C(=O)CCN2CCOCC2	Alkyl-phenylketones	163.4173896
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone|C15032	270.1111936	-1	[M+Na-2H]-	MARDRZQLSPCWMG-UHFFFAOYSA-N	C14H19NO3	COC1=CC=C(C=C1)C(=O)CCN2CCOCC2	Alkyl-phenylketones	163.6123423
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone|C15032	294.1346936	-1	[M+HCOO]-	MARDRZQLSPCWMG-UHFFFAOYSA-N	C14H19NO3	COC1=CC=C(C=C1)C(=O)CCN2CCOCC2	Alkyl-phenylketones	163.9416185
Hydroxystenozole|C15033	325.2285138	-1	[M-H]-	OIIHTRLQCQVVQC-OBQKJFGGSA-N	C21H30N2O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC5=C(C[C@]34C)C=NN5	Estrane steroids	189.7482286
Hydroxystenozole|C15033	347.2105138	-1	[M+Na-2H]-	OIIHTRLQCQVVQC-OBQKJFGGSA-N	C21H30N2O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC5=C(C[C@]34C)C=NN5	Estrane steroids	189.790875
Hydroxystenozole|C15033	371.2340138	-1	[M+HCOO]-	OIIHTRLQCQVVQC-OBQKJFGGSA-N	C21H30N2O	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC5=C(C[C@]34C)C=NN5	Estrane steroids	189.9837646
16alpha-Hydroxycorticosterone|C15034	361.2020243	-1	[M-H]-	WPZNCXVXQMWZQE-FDNLDUMUSA-N	C21H30O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)O)C)O	21-hydroxysteroids	192.1713718
16alpha-Hydroxycorticosterone|C15034	383.1840243	-1	[M+Na-2H]-	WPZNCXVXQMWZQE-FDNLDUMUSA-N	C21H30O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)O)C)O	21-hydroxysteroids	192.6026742
16alpha-Hydroxycorticosterone|C15034	407.2075243	-1	[M+HCOO]-	WPZNCXVXQMWZQE-FDNLDUMUSA-N	C21H30O5	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)O)C)O	21-hydroxysteroids	193.2269332
17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one|C15035	319.2278451	-1	[M-H]-	OKOKLFXLKDXQOK-VDBAHQDGSA-N	C20H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C	Androgens and derivatives	183.5758053
17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one|C15035	341.2098451	-1	[M+Na-2H]-	OKOKLFXLKDXQOK-VDBAHQDGSA-N	C20H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C	Androgens and derivatives	183.8870693
17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one|C15035	365.2333451	-1	[M+HCOO]-	OKOKLFXLKDXQOK-VDBAHQDGSA-N	C20H32O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C	Androgens and derivatives	184.370004
2alpha-Methyl-5alpha-androstane-3,17-dione|C15036	301.2172804	-1	[M-H]-	RVSSFXUENQNQJK-ROGQGFJNSA-N	C20H30O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)CC1=O)C	Androgens and derivatives	182.4305015
2alpha-Methyl-5alpha-androstane-3,17-dione|C15036	323.1992804	-1	[M+Na-2H]-	RVSSFXUENQNQJK-ROGQGFJNSA-N	C20H30O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)CC1=O)C	Androgens and derivatives	182.6251512
2alpha-Methyl-5alpha-androstane-3,17-dione|C15036	347.2227804	-1	[M+HCOO]-	RVSSFXUENQNQJK-ROGQGFJNSA-N	C20H30O2	C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)CC1=O)C	Androgens and derivatives	182.9773487
Oplophorus luciferin|C15037	422.1509917	-1	[M-H]-	YHIPILPTUVMWQT-UHFFFAOYSA-N	C26H21N3O3	C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=C(C=C5)O	Imidazopyrazines	194.7991948
Oplophorus luciferin|C15037	444.1329917	-1	[M+Na-2H]-	YHIPILPTUVMWQT-UHFFFAOYSA-N	C26H21N3O3	C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=C(C=C5)O	Imidazopyrazines	193.7049819
Oplophorus luciferin|C15037	468.1564917	-1	[M+HCOO]-	YHIPILPTUVMWQT-UHFFFAOYSA-N	C26H21N3O3	C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=C(C=C5)O	Imidazopyrazines	192.6676359
Oxidized Oplophorus luciferin|C15038	410.1509917	-1	[M-H]-	JIAUJOOGSKJAFH-UHFFFAOYSA-N	C25H21N3O3	C1=CC=C(C=C1)CC2=C(N=CC(=C3C=CC(=O)C=C3)N2)NC(=O)CC4=CC=C(C=C4)O	NA	196.5971406
Oxidized Oplophorus luciferin|C15038	432.1329917	-1	[M+Na-2H]-	JIAUJOOGSKJAFH-UHFFFAOYSA-N	C25H21N3O3	C1=CC=C(C=C1)CC2=C(N=CC(=C3C=CC(=O)C=C3)N2)NC(=O)CC4=CC=C(C=C4)O	NA	196.5502447
Oxidized Oplophorus luciferin|C15038	456.1564917	-1	[M+HCOO]-	JIAUJOOGSKJAFH-UHFFFAOYSA-N	C25H21N3O3	C1=CC=C(C=C1)CC2=C(N=CC(=C3C=CC(=O)C=C3)N2)NC(=O)CC4=CC=C(C=C4)O	NA	196.6492476
3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile|C15039	249.1033132	-1	[M-H]-	RYWLHRBANKUJLH-NTEUORMPSA-N	C16H14N2O	COC1=CC=C(C=C1)/C(=C/C2=CC(=CC=C2)N)/C#N	Stilbenes	161.5397041
3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile|C15039	271.0853132	-1	[M+Na-2H]-	RYWLHRBANKUJLH-NTEUORMPSA-N	C16H14N2O	COC1=CC=C(C=C1)/C(=C/C2=CC(=CC=C2)N)/C#N	Stilbenes	161.2173725
3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile|C15039	295.1088132	-1	[M+HCOO]-	RYWLHRBANKUJLH-NTEUORMPSA-N	C16H14N2O	COC1=CC=C(C=C1)/C(=C/C2=CC(=CC=C2)N)/C#N	Stilbenes	160.9860552
GYKI 52466|C15040	292.1091268	-1	[M-H]-	LFBZZHVSGAHQPP-UHFFFAOYSA-N	C17H15N3O2	CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N	Benzodiazepines	174.5447372
GYKI 52466|C15040	314.0911268	-1	[M+Na-2H]-	LFBZZHVSGAHQPP-UHFFFAOYSA-N	C17H15N3O2	CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N	Benzodiazepines	173.9040419
GYKI 52466|C15040	338.1146268	-1	[M+HCOO]-	LFBZZHVSGAHQPP-UHFFFAOYSA-N	C